Gaussian 16 GINC-DEPAZ20 APULGAR Optimization Imiprothrin_RR CONF16 octanol EM64L-G16RevC.01 9-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 85 85 638 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(C17H22N2O4)] C1[X(C17H22N2O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 296.1928999999998 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;6;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3319,1.9458,.9247;.2029,-.1343,1.7342;3.3402,-.2301,2.1495;1.9629,1.9323,-1.6197;2.4886,1.0962,.4711;3.3044,.0831,-1.3158;-2.0862,.2224,-.5999;-2.5838,-.3406,.7071;-1.7142,.8851,.7126;-3.04,.9766,-1.4917;-1.0408,-.5519,-1.3644;-4.0008,-.2286,1.1172;-.3209,.8088,1.1973;-4.8334,-1.2453,1.3602;-6.2502,-.9951,1.7815;-4.4625,-2.6919,1.2412;1.7116,2.025,1.2369;3.1812,.0277,.9841;2.5283,1.1176,-.9261;3.7102,-.7354,-.2024;3.3802,-.3693,-2.6819;2.4032,-1.4173,-2.9754;1.6003,-2.2825,-3.1973;-2.0788,-1.2515,1.0124;-2.1959,1.8417,.8935;-3.6165,.2834,-2.1082;-3.748,1.5881,-.9331;-2.4932,1.64,-2.1649;-.4195,.1193,-1.9607;-.3846,-1.1369,-.7204;-1.5213,-1.2499,-2.0534;-4.3894,.78,1.2283;-6.4635,-1.4654,2.7456;-6.473,.0683,1.8712;-6.9557,-1.4273,1.0666;-4.5504,-3.1969,2.2072;-5.1493,-3.2065,.5639;-3.4527,-2.8576,.8704;1.9972,3.0466,.9989;1.9009,1.8415,2.2943;4.7944,-.8513,-.1424;3.2572,-1.7317,-.2303;4.3888,-.7378,-2.8788;3.2252,.4815,-3.3461;.8839,-3.0469,-3.3995; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6500812/Gau-2338420.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6500812/" 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 Imiprothrin_RR CONF16 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 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 -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 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 14 14 15 15 15 16 16 16 17 17 18 20 20 21 21 21 22 23 13 17 13 18 19 17 18 19 19 20 21 8 9 10 11 9 12 24 13 25 26 27 28 29 30 31 14 32 15 16 33 34 35 36 37 38 39 40 20 41 42 22 43 44 23 45 1.3391 1.4168 1.205 1.204 1.2101 1.4327 1.3729 1.3979 1.3507 1.4402 1.441 1.5076 1.5166 1.508 1.5089 1.5029 1.4793 1.0853 1.4772 1.0862 1.0922 1.0896 1.0919 1.0919 1.0898 1.0921 1.3364 1.0866 1.4992 1.4981 1.0936 1.0901 1.0935 1.0935 1.0933 1.0884 1.0871 1.0898 1.5067 1.092 1.0948 1.4626 1.0917 1.0904 1.201 1.067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 17 17 18 19 19 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 26 26 27 7 7 7 29 29 30 8 8 14 1 1 2 12 12 15 14 14 14 33 33 34 14 14 14 36 36 37 1 1 1 5 5 39 3 3 5 4 4 5 6 6 6 18 18 41 6 6 6 22 22 43 1 5 5 5 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 17 18 19 19 20 21 21 10 11 10 11 11 12 24 12 24 24 13 25 13 25 25 26 27 28 27 28 28 29 30 31 30 31 31 14 32 32 2 9 9 15 16 16 33 34 35 34 35 35 36 37 38 37 38 38 5 39 40 39 40 40 5 20 20 5 6 6 18 41 42 41 42 42 22 43 44 43 44 44 118.5135 125.3386 122.6644 111.7822 111.9677 122.9683 122.6603 119.386 118.4431 116.6402 119.5256 113.2797 121.8849 113.8095 119.4387 114.4717 115.5442 119.5181 114.8484 120.3218 117.5358 114.148 110.4999 112.8564 110.5916 107.6168 107.5763 107.4902 110.8174 113.1547 110.0452 108.07 107.3786 107.1416 126.1287 116.1749 117.6964 122.9129 110.4375 126.6235 120.8609 124.4659 114.6731 111.1177 112.2759 111.1024 107.8819 106.2948 107.9067 110.8477 110.3768 113.8125 106.2265 107.7739 107.4563 111.9685 105.0794 111.9283 110.4722 108.3762 108.9669 126.5087 127.4048 106.0819 124.7409 128.2194 107.039 102.8312 112.4875 112.3897 111.0408 109.6163 108.4003 112.3374 108.9987 108.9704 109.8205 109.9944 106.5437 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 22 21 22 22 23 22 23 23 45 23 45 1 2 1 2 -1 -1 -2 -2 179.4523 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.1168 180.8067 179.6094 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 17 17 13 13 13 18 18 18 19 19 19 17 17 19 19 17 17 18 18 20 20 21 21 19 19 19 21 21 21 19 19 19 20 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 24 24 7 7 9 9 24 24 7 7 8 8 25 25 8 8 32 32 12 12 12 16 16 16 12 12 12 15 15 15 3 3 3 5 5 5 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 2 9 5 39 40 1 39 40 1 39 40 3 20 3 20 4 6 4 6 4 5 4 5 18 41 42 18 41 42 22 43 44 22 43 44 12 24 12 24 13 25 13 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 13 25 13 25 14 32 14 32 14 32 1 2 1 2 1 2 15 16 15 16 33 34 35 33 34 35 36 37 38 36 37 38 6 41 42 6 41 42 2.3899 -175.8622 64.1092 -175.9388 -57.818 -114.5022 128.7518 9.4378 59.7284 -57.0177 -176.3316 -6.8113 173.9263 178.4176 -0.8449 2.7195 -177.5648 177.6532 -2.6311 -175.0437 5.2537 -12.2534 168.044 -5.581 -125.1068 112.2084 -168.4327 72.0415 -50.6433 -91.1869 146.8634 30.9634 69.7917 -52.158 -168.058 2.8092 148.8637 -142.3648 3.6897 -139.9693 1.3166 2.428 143.7139 -83.3998 37.147 157.5965 -151.8476 -31.3008 89.1487 63.4622 -175.9909 -55.5414 -151.4038 -29.8353 89.9841 -82.1806 39.388 159.2073 61.3962 -177.0352 -57.2159 139.1082 -7.9683 -4.1049 -151.1814 119.3348 -60.6975 -169.014 10.9536 -26.1777 153.79 100.0531 -78.1186 170.3944 -7.7772 -41.4874 140.3409 179.5029 -0.6407 -0.4643 179.3921 -121.9828 -1.0575 119.8888 58.1475 179.0728 -59.9809 117.909 -124.6766 -3.7661 -62.2266 55.1877 176.0983 -175.5423 -55.0171 64.728 3.7114 124.2366 -116.0182 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 661 A 638 A 1004 661 1998.3686247879 45 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= 638 RedAO= T EigKep= 1.24D-06 NBF= 638 NBsUse= 638 1.00D-06 EigRej= -1.00D+00 NBFU= 638 Berny optimization. local minimum Step number 35 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00174 0.00205 0.00280 0.00541 0.00600 0.00776 0.00796 0.00920 0.01152 0.01291 0.01432 0.01452 0.01694 0.01797 0.01891 0.02051 0.02125 0.02384 0.02633 0.02821 0.03084 0.03250 0.03572 0.04227 0.04290 0.04843 0.05163 0.05356 0.05597 0.05620 0.05864 0.05915 0.05980 0.06877 0.07064 0.07248 0.07328 0.07442 0.07472 0.07604 0.08216 0.08297 0.08580 0.08723 0.09494 0.09999 0.10116 0.10511 0.11605 0.12983 0.14276 0.15377 0.15931 0.15965 0.15983 0.15994 0.16003 0.16012 0.16031 0.16042 0.16065 0.16114 0.16121 0.16276 0.16371 0.16601 0.17026 0.18136 0.20072 0.22267 0.22974 0.23594 0.23764 0.24281 0.24473 0.24782 0.24865 0.25012 0.25099 0.25633 0.25820 0.27623 0.28263 0.30099 0.30961 0.31413 0.32069 0.32495 0.33184 0.33903 0.34272 0.34368 0.34402 0.34422 0.34423 0.34482 0.34571 0.34582 0.34604 0.34632 0.34664 0.34746 0.34777 0.34811 0.34928 0.34962 0.35047 0.35125 0.35243 0.35291 0.35315 0.35884 0.36171 0.37131 0.37509 0.37758 0.38949 0.39953 0.43363 0.44434 0.49014 0.51795 0.54196 0.59774 0.62447 0.99119 1.01467 1.02516 1.05296 -1.36739453e-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 D95 D96 D97 D98 D99 2.57701 2.71532 2.29319 2.29148 2.30324 2.72724 2.61214 2.67483 2.56784 2.74915 2.75453 2.85741 2.90977 2.86619 2.86620 2.88803 2.79787 2.04821 2.77949 2.04670 2.06994 2.06169 2.06856 2.06945 2.06045 2.06940 2.53714 2.05447 2.84987 2.84669 2.07314 2.06516 2.07315 2.07254 2.07280 2.06016 2.05388 2.05696 2.86222 2.06414 2.06989 2.77099 2.06514 2.06319 2.27254 2.01527 2.04980 2.19516 2.13643 1.94891 1.95054 2.13881 2.14639 2.10103 2.06278 2.02095 2.08715 1.97374 2.15037 1.97559 2.08252 1.96517 2.02544 2.08876 2.00552 2.09321 2.05534 1.99750 1.92127 1.96964 1.91942 1.88555 1.88301 1.88243 1.93171 1.96516 1.90965 1.88966 1.88076 1.88443 2.21486 2.01780 2.05053 2.13541 1.93020 2.21697 2.10805 2.18228 1.99286 1.93260 1.95904 1.93296 1.88884 1.85780 1.88897 1.92398 1.92294 1.98666 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0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 0.00004 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00004 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2.06856 2.06945 2.06045 2.06940 2.53714 2.05447 2.84987 2.84668 2.07314 2.06516 2.07315 2.07254 2.07280 2.06016 2.05388 2.05697 2.86222 2.06414 2.06989 2.77100 2.06514 2.06319 2.27254 2.01527 2.04982 2.19516 2.13643 1.94891 1.95053 2.13880 2.14639 2.10100 2.06282 2.02094 2.08714 1.97374 2.15038 1.97560 2.08252 1.96516 2.02544 2.08875 2.00553 2.09319 2.05534 1.99751 1.92127 1.96964 1.91941 1.88556 1.88301 1.88243 1.93171 1.96515 1.90965 1.88966 1.88076 1.88443 2.21485 2.01780 2.05053 2.13540 1.93020 2.21697 2.10805 2.18228 1.99286 1.93260 1.95904 1.93296 1.88884 1.85780 1.88897 1.92398 1.92294 1.98667 1.85699 1.88476 1.88339 1.93616 1.82626 1.94535 1.92616 1.88829 1.94193 2.21082 2.22022 1.85203 2.17448 2.23989 1.86879 1.79867 1.96135 1.95545 1.93275 1.90735 1.90591 1.96427 1.89430 1.88387 1.92232 1.92138 1.87509 3.11691 3.14611 3.15745 3.13638 0.11758 -2.98879 1.21925 -2.98686 -0.88618 -1.96737 2.29991 0.17152 1.08880 -0.92711 -3.05551 -0.12805 3.02901 3.09113 -0.03500 0.05164 -3.09709 3.11867 -0.03006 -3.06211 0.08698 -0.23825 2.91083 -0.10470 -2.18595 1.94364 -2.92695 1.27499 -0.87860 -1.56156 2.58941 0.56224 1.22684 -0.90538 -2.93255 0.06286 2.65241 -2.48688 0.10267 -2.42848 0.05287 0.02926 2.51060 -1.46187 0.64616 2.74890 -2.66590 -0.55786 1.54487 1.11577 -3.05938 -0.95665 -2.62475 -0.50710 1.58844 -1.40747 0.71019 2.80573 1.06745 -3.09808 -1.00254 2.39682 -0.17640 -0.06746 -2.64068 2.44040 -0.70087 -2.57671 0.56520 -0.13486 3.00706 2.10561 -0.99872 -2.96956 0.20930 -0.37859 2.80027 3.14154 -0.00132 -0.00038 3.13995 -2.11047 0.00253 2.11596 1.03226 -3.13792 -1.02449 2.13114 -2.10775 0.01042 -1.01165 1.03265 -3.13236 -3.04493 -0.94397 1.15626 0.08109 2.18205 -2.00091 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000699 0.000147 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.530927e-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 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 14 14 15 15 15 16 16 16 17 17 18 20 20 21 21 21 22 23 13 17 13 18 19 17 18 19 19 20 21 8 9 10 11 9 12 24 13 25 26 27 28 29 30 31 14 32 15 16 33 34 35 36 37 38 39 40 20 41 42 22 43 44 23 45 1.3637 1.4369 1.2135 1.2126 1.2188 1.4432 1.3823 1.4155 1.3588 1.4548 1.4576 1.5121 1.5398 1.5167 1.5167 1.5283 1.4806 1.0839 1.4708 1.0831 1.0954 1.091 1.0946 1.0951 1.0903 1.0951 1.3426 1.0872 1.5081 1.5064 1.0971 1.0928 1.0971 1.0967 1.0969 1.0902 1.0869 1.0885 1.5146 1.0923 1.0953 1.4663 1.0928 1.0918 1.2026 1.0664 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 17 17 18 19 19 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 26 26 27 7 7 7 29 29 30 8 8 14 1 1 2 12 12 15 14 14 14 33 33 34 14 14 14 36 36 37 1 1 1 5 5 39 3 3 5 4 4 5 6 6 6 18 18 41 6 6 6 22 22 43 1 5 5 5 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 17 18 19 19 20 21 21 10 11 10 11 11 12 24 12 24 24 13 25 13 25 25 26 27 28 27 28 28 29 30 31 30 31 31 14 32 32 2 9 9 15 16 16 33 34 35 34 35 35 36 37 38 37 38 38 5 39 40 39 40 40 5 20 20 5 6 6 18 41 42 41 42 42 22 43 44 43 44 44 117.4451 125.7732 122.4082 111.6644 111.7574 122.5449 122.9794 120.3802 118.1889 115.7919 119.5851 113.0868 123.2071 113.1929 119.3194 112.596 116.0493 119.6771 114.9077 119.9322 117.762 114.4484 110.0807 112.852 109.9745 108.0343 107.8884 107.8555 110.6789 112.5953 109.4146 108.2693 107.7598 107.9699 126.9018 115.6116 117.4865 122.3498 110.5921 127.0229 120.7821 125.0356 114.1822 110.7297 112.2448 110.7504 108.2223 106.4439 108.2299 110.2359 110.1764 113.8275 106.3977 107.989 107.9106 110.9332 104.6367 111.4599 110.3616 108.1912 111.2651 126.6707 127.2092 106.1135 124.5881 128.3368 107.0736 103.0558 112.3768 112.0391 110.7382 109.2836 109.2009 112.5438 108.5357 107.937 110.1414 110.0868 107.4351 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 22 21 22 23 22 23 45 23 1 2 1 -1 -1 -2 178.5859 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.2586 180.9092 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 17 17 13 13 13 18 18 18 19 19 19 17 17 19 19 17 17 18 18 20 20 21 21 19 19 19 21 21 21 19 19 19 20 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 24 24 7 7 9 9 24 24 7 7 8 8 25 25 8 8 32 32 12 12 12 16 16 16 12 12 12 15 15 15 3 3 3 5 5 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 18 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 2 9 5 39 40 1 39 40 1 39 40 3 20 3 20 4 6 4 6 4 5 4 5 18 41 42 18 41 42 22 43 44 22 43 44 12 24 12 24 13 25 13 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 13 25 13 25 14 32 14 32 14 32 1 2 1 2 1 2 15 16 15 16 33 34 35 33 34 35 36 37 38 36 37 38 6 41 42 6 41 6.7396 -171.2423 69.8621 -171.13 -50.7698 -112.7203 131.7774 9.8282 62.3829 -53.1194 -175.0686 -7.3377 173.5481 177.1097 -2.0044 2.9615 -177.4481 178.6878 -1.7219 -175.4477 4.9823 -13.6486 166.7813 -5.9975 -125.2438 111.3643 -167.7043 73.0494 -50.3425 -89.4812 148.3507 32.2023 70.2868 -51.8814 -168.0297 3.6014 151.9711 -142.4861 5.8836 -139.1385 3.0304 1.6809 143.8497 -83.7592 37.022 157.4999 -152.7455 -31.9643 88.5136 63.9263 -175.2925 -54.8145 -150.3987 -29.0658 90.9996 -80.6542 40.6788 160.7441 61.1498 -177.5173 -57.4519 137.328 -10.1071 -3.8661 -151.3012 139.837 -40.1451 -147.6226 32.3953 -7.7133 172.3046 120.6342 -57.2304 -170.1502 11.9851 -21.698 160.4373 179.9962 -0.0745 -0.022 179.9073 -120.9226 0.1436 121.2341 59.1409 -179.7929 -58.7024 122.0995 -120.7708 0.5913 -57.9671 59.1626 -179.4753 -174.4634 -54.0872 66.2469 4.6445 125.0207 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0498152756 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 0 296.1928999999998 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;6;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2628,-1.4643,1.4171;-.3671,-1.5663,-.75;2.496,-2.5703,-1.6197;2.7955,.1399,2.0801;2.4069,-1.4346,.4015;3.8019,.2583,-.0079;-1.6844,1.1922,.1246;-2.7456,.1482,-.1403;-1.5878,-.1888,.7986;-1.9709,2.3594,1.0499;-.7299,1.5451,-1;-4.1197,.2323,.4044;-.5478,-1.1369,.3705;-5.2597,-.0813,-.2319;-6.5928,.0576,.4595;-5.3488,-.5857,-1.6485;1.444,-2.2289,1.1258;2.7973,-1.635,-.9093;2.9961,-.2704,.9501;3.691,-.4651,-1.2653;4.3552,1.6034,.0875;3.4769,2.616,-.5069;2.7343,3.4212,-1.0033;-2.6462,-.3248,-1.1105;-1.7861,-.1917,1.8633;-2.4847,3.1565,.5018;-2.5918,2.0815,1.9028;-1.0324,2.7687,1.4371;.2397,1.8598,-.5999;-.5634,.7131,-1.6847;-1.1402,2.3806,-1.577;-4.1983,.5874,1.4289;-7.1145,-.9068,.4943;-6.4916,.4286,1.4824;-7.2467,.7447,-.0917;-5.8507,-1.5606,-1.6732;-5.9614,.0934,-2.254;-4.3814,-.6925,-2.1397;1.8387,-2.5063,2.0998;1.2116,-3.1089,.5288;4.6591,-.815,-1.6305;3.2079,.1354,-2.0436;5.3299,1.614,-.4066;4.5214,1.8245,1.1436;2.0774,4.1399,-1.4384; 0.4535771 0.1369624 0.1229201 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= 656 656 656 656 656 MxSgAt= 45 MxSgA2= 45. 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= 638 RedAO= T EigKep= 1.75D-06 NBF= 638 NBsUse= 638 1.00D-06 EigRej= -1.00D+00 NBFU= 638 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= 655 655 655 655 655 MxSgAt= 45 MxSgA2= 45. 1 4.82603396e-01 1.41474279e+00 1.52689202e-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 8 8 8 8 7 7 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 -0.003544280 0.012385308 -0.004309828 0.006898245 -0.011964873 0.005908714 0.002255585 -0.003496217 0.014723792 -0.007299043 0.010862857 -0.009422358 -0.001047126 0.002225474 0.004866300 0.003459721 0.000057332 -0.002557000 0.000404880 -0.000661807 -0.007320765 -0.003556959 -0.006361605 0.004308932 0.001468713 0.006786176 0.005324335 -0.002532425 0.002988354 -0.002205716 0.003089433 -0.002323931 -0.001803699 0.000854194 0.002544830 0.000764377 -0.012651923 -0.000805297 -0.001809628 -0.001310648 -0.000624591 0.000514541 -0.003268647 0.001084628 0.001159744 0.001741285 -0.003378154 -0.000810502 0.008874990 0.007566675 0.007500677 0.001077486 -0.001989836 -0.005686933 0.002864624 -0.002188741 -0.000816563 0.004106531 -0.006347823 0.002808538 0.001133009 -0.001961189 -0.007925683 0.000182766 -0.000853183 -0.001940686 -0.002515114 -0.002358252 -0.000441416 0.000641663 0.001014728 0.000066727 0.001729468 -0.000250664 -0.000175026 -0.000917520 -0.001862205 -0.001071892 -0.000715936 0.000400656 0.001135095 0.001714256 0.000968260 -0.001160053 0.001124025 0.001339197 -0.000734471 0.000865118 0.000064280 0.001963863 -0.001387813 -0.001107027 -0.001169521 -0.000012109 0.000777231 -0.000343884 -0.000122125 -0.001323315 0.002085781 -0.000138463 0.001963291 0.000081947 -0.001233070 -0.001341452 -0.001750205 -0.000575301 -0.000681920 0.002328032 -0.001751377 -0.000773898 -0.001424257 0.001508533 0.000288631 -0.000487681 -0.000640919 0.000429404 -0.001891954 -0.001149278 -0.002518225 -0.000108741 0.000824405 0.000499414 0.000590601 -0.001045802 -0.000330885 0.000249474 0.001333151 -0.000767846 0.000407086 -0.000962346 0.001611242 0.000350457 0.000226144 0.000414969 0.000229449 0.014723792 0.003723065 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1071.77884174959 -1071.77884230391 -0.000000554324 -1071.77884230684 -0.000000002932 -1071.77884230798 -0.000000001138 -1071.77884230815 -0.000000000165 -1071.77884230821 -0.000000000061 -1071.77884230830 -0.000000000097 -1071.77884230832 -0.000000000019 -1071.77884231 8 1.067267982058e+03 -6.444200553727e+03 2.332882162613e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414691044 LenY= 1414253462 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) PT333197.700S 2024-10-10T08:51:57.000 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 O O O O N N 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 0.019763 -0.300408 -0.420713 -0.432532 0.048569 0.110022 0.465211 0.668944 -0.459216 -0.522078 -1.001344 0.040383 -0.065628 -0.065231 -0.608911 -0.781950 -0.070998 0.259710 0.003172 -0.290183 -0.720184 1.411671 -1.234160 0.173919 0.191409 0.155459 0.146169 0.160827 0.173563 0.149615 0.164454 0.133232 0.154467 0.146224 0.155885 0.161158 0.155513 0.146209 0.227096 0.218452 0.227015 0.240038 0.226273 0.234658 0.204454 -0.00000 -19.17788 -19.12811 -19.12135 -19.11921 -14.38112 -14.36767 -10.32594 -10.31241 -10.30950 -10.27679 -10.24295 -10.22975 -10.19919 -10.18717 -10.18702 -10.18332 -10.17646 -10.17544 -10.16094 -10.15731 -10.15594 -10.15576 -10.15509 -1.12272 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0.69747 0.70060 0.70361 0.70602 0.71026 0.71204 0.71750 0.72491 0.72938 0.73088 0.73310 0.73910 0.74364 0.74705 0.74963 0.75327 0.75775 0.76237 0.77135 0.77165 0.77518 0.78954 0.79105 0.79312 0.80712 0.80803 0.82151 0.83935 0.84341 0.85467 0.86394 0.87676 0.88046 0.88456 0.89077 0.90481 0.92125 0.92637 0.93201 0.94061 0.94609 0.95451 0.96441 0.98562 0.99461 0.99946 1.00292 1.01760 1.03592 1.04352 1.04762 1.05209 1.06393 1.08152 1.09375 1.09528 1.10075 1.10695 1.11922 1.13124 1.13719 1.14746 1.15330 1.15746 1.17889 1.18356 1.19488 1.19700 1.20751 1.21578 1.22913 1.23603 1.23929 1.25091 1.25559 1.26289 1.27002 1.28330 1.30056 1.30389 1.30936 1.31324 1.33654 1.34425 1.35408 1.36734 1.37701 1.38822 1.39372 1.40309 1.40788 1.41478 1.42110 1.42541 1.43713 1.44492 1.45928 1.46712 1.47112 1.47540 1.47904 1.48193 1.49378 1.50209 1.51025 1.51785 1.51918 1.54050 1.54791 1.55535 1.56653 1.57449 1.57996 1.58819 1.59432 1.59650 1.60335 1.60629 1.61452 1.61658 1.62734 1.63346 1.64587 1.64882 1.64996 1.66057 1.66706 1.67476 1.67716 1.69216 1.70194 1.70495 1.71060 1.71163 1.71702 1.72421 1.73528 1.73785 1.74345 1.75558 1.76070 1.77390 1.77611 1.78397 1.78631 1.79477 1.80261 1.80962 1.81970 1.82455 1.83730 1.84400 1.84908 1.86048 1.87775 1.88622 1.89010 1.89921 1.90219 1.91869 1.92502 1.92979 1.96491 1.96827 1.97507 1.97998 1.98712 2.00976 2.01014 2.02575 2.03009 2.03817 2.05175 2.05918 2.06566 2.07497 2.10115 2.10312 2.11436 2.12323 2.13936 2.15191 2.16029 2.17152 2.17805 2.18596 2.20116 2.20265 2.21984 2.23330 2.23772 2.27168 2.28977 2.31801 2.33009 2.34946 2.36459 2.37390 2.38480 2.39908 2.42264 2.42527 2.43835 2.44715 2.45163 2.45954 2.47005 2.48483 2.49021 2.51069 2.51615 2.52834 2.53095 2.53321 2.53967 2.54411 2.55138 2.55716 2.55995 2.56140 2.57177 2.58456 2.58510 2.60070 2.60833 2.61847 2.64116 2.64309 2.64533 2.64986 2.66374 2.67391 2.68553 2.69324 2.70202 2.71048 2.72747 2.73309 2.74856 2.75060 2.76676 2.76835 2.77676 2.78428 2.79056 2.81391 2.82171 2.82853 2.84068 2.85827 2.86084 2.86816 2.87782 2.87815 2.88969 2.89776 2.90905 2.91293 2.91732 2.92130 2.93054 2.94934 2.95929 2.97017 2.97303 2.97812 2.99633 3.01005 3.01080 3.01974 3.03452 3.04862 3.05861 3.07699 3.07903 3.09963 3.10986 3.13356 3.16046 3.17238 3.17397 3.20805 3.21920 3.23701 3.25626 3.27088 3.30664 3.33686 3.34926 3.36202 3.36374 3.37738 3.41436 3.45638 3.47778 3.50792 3.53817 3.54154 3.54641 3.57955 3.59326 3.63873 3.66203 3.68451 3.69768 3.71160 3.76648 3.76799 3.76995 3.80860 3.82958 3.83443 3.83896 3.84230 3.84452 3.84514 3.85498 3.85874 3.91176 3.92839 3.96766 4.01368 4.06132 4.09344 4.11942 4.13711 4.16317 4.16721 4.28045 4.31555 4.40446 4.56104 4.59744 4.69170 4.89884 4.94527 5.07631 5.08475 5.10311 5.10704 5.13193 5.22322 5.29632 5.34617 5.40645 5.66167 5.76227 5.84140 5.89827 23.56637 23.69683 23.80567 23.83267 23.86062 23.86494 23.87130 23.89751 23.90054 23.91152 23.94111 23.98088 23.99551 24.00776 24.01849 24.25047 25.12671 35.49721 35.59799 49.92085 50.00065 50.02941 50.06244 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 O O O O N N 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 -0.003812 -0.316679 -0.413661 -0.443733 0.028347 0.083013 0.277260 0.750618 -0.406136 -0.563760 -0.670070 -0.222638 -0.233394 0.148822 -0.651036 -0.761543 -0.027824 0.293010 0.095403 -0.357612 -0.780987 1.307882 -1.106360 0.169369 0.190423 0.158962 0.148786 0.163485 0.164744 0.155636 0.163253 0.130829 0.156766 0.148299 0.157362 0.160115 0.161575 0.150428 0.228446 0.219151 0.229677 0.244327 0.229866 0.236156 0.207235 -0.00000 5.48666281e-01 1.47961688e+00 -2.12145515e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3946 3.7608 -0.5392 4.0471 -104.5046 -139.7810 -147.1754 2.0061 -6.2985 -14.7511 25.9824 -9.2940 -16.6884 2.0061 -6.2985 -14.7511 100.0518 10.1015 -6.9009 -3.9673 0.2635 -30.4574 -23.0501 8.5435 28.8213 -26.5677 -8151.2145 -2131.4976 -1123.8924 70.4640 -37.8304 -13.1019 -163.0862 -40.7178 -36.3932 -1976.5548 -1735.0583 -559.4474 -3.7277 85.9088 -5.5573 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1071.7788423 1.324E-9 2.616E-6 16.3731691,-9.2580903,-7.1150789,2.4642435,-10.3664514,10.7754435 C01 [X(C17H22N2O4)] 0.1802811 -0.38479 -1.5345168 0.000004381 0.000000256 0.000002539 0.000002413 0.000000723 -0.000000844 0.000001397 0.000004173 -0.000000951 -0.000001740 0.000002689 -0.000003689 -0.000000670 0.000001259 -0.000007598 0.000004248 0.000003537 -0.000002812 -0.000000195 -0.000006594 0.000007278 -0.000007308 0.000004193 -0.000004692 0.000003583 -0.000002134 -0.000002127 -0.000002256 -0.000001699 0.000002122 0.000001299 0.000000126 -0.000001663 -0.000000652 -0.000003066 0.000002773 -0.000001599 0.000002484 0.000000484 0.000003672 -0.000000461 0.000003191 0.000000055 -0.000002546 0.000002880 0.000001835 -0.000001160 0.000004494 -0.000007791 0.000004372 -0.000003436 -0.000001794 0.000001176 -0.000001374 -0.000005113 0.000000191 0.000003986 0.000000568 0.000005335 -0.000002167 -0.000001113 0.000001749 -0.000002369 -0.000001984 -0.000001701 -0.000002465 -0.000000965 -0.000000653 0.000000181 0.000003363 0.000001372 0.000001658 -0.000000171 -0.000000430 -0.000000864 -0.000000739 -0.000003427 0.000000755 -0.000000873 -0.000003271 -0.000000982 -0.000001893 -0.000002006 -0.000000444 -0.000000820 -0.000000051 0.000001162 0.000000961 -0.000000412 0.000001501 0.000001263 -0.000000495 0.000000552 0.000000190 -0.000001644 0.000000929 0.000001788 -0.000002665 0.000002281 0.000000093 -0.000003303 0.000001967 0.000000786 -0.000003697 0.000002835 0.000002566 -0.000001304 0.000002174 0.000003013 -0.000002196 0.000001972 0.000002745 -0.000002022 0.000002340 -0.000000232 0.000002847 -0.000002689 0.000000524 0.000003126 -0.000001350 0.000000490 0.000003129 -0.000001936 0.000000857 0.000001715 -0.000000670 -0.000002054 0.000001770 -0.000001910 -0.000001526 0.000001284 -0.000003136 -0.000000602 -0.000000569 0.000000116 296.1928999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;6;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2619,1.6532,1.1018;.0938,-.5309,1.6538;3.2287,-.7912,1.9115;2.1292,2.3851,-1.223;2.4768,.9676,.5983;3.4418,.4755,-1.3526;-2.026,-.3481,-.709;-2.7154,-.5777,.6171;-1.7054,.5624,.4906;-2.7693,.3091,-1.8563;-1.002,-1.3676,-1.1701;-4.1416,-.2597,.8553;-.3963,.46,1.1532;-5.024,-.9892,1.5565;-6.4526,-.5319,1.7123;-4.7156,-2.2944,2.2425;1.6325,1.6726,1.5327;3.1424,-.2183,.8463;2.6349,1.3845,-.745;3.7561,-.6397,-.4727;3.6038,.4143,-2.7999;2.6215,-.4673,-3.4387;1.803,-1.1978,-3.9312;-2.3193,-1.4263,1.1628;-2.0909,1.5715,.4132;-3.3592,-.4375,-2.399;-3.4456,1.0988,-1.5258;-2.0562,.7504,-2.5598;-.2376,-.8928,-1.7941;-.5032,-1.866,-.3385;-1.4981,-2.134,-1.7748;-4.4978,.6654,.4088;-6.7065,-.4055,2.7721;-6.6422,.4147,1.2002;-7.1466,-1.2825,1.3141;-4.937,-2.2214,3.3141;-5.3582,-3.0906,1.8471;-3.6793,-2.615,2.1338;1.8968,2.7264,1.5605;1.7489,1.2104,2.5114;4.832,-.7952,-.3666;3.2886,-1.5719,-.8077;4.6174,.0716,-3.0218;3.5082,1.4287,-3.1921;1.0765,-1.8412,-4.3735; Gaussian 16 GINC-DEPAZ20 APULGAR Optimization Imiprothrin_RR CONF16 octanol EM64L-G16RevC.01 129 C1[X(C17H22N2O4)] 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 0 296.1928999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;6;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2619,1.6532,1.1018;.0938,-.5309,1.6538;3.2287,-.7912,1.9115;2.1292,2.3851,-1.223;2.4768,.9676,.5983;3.4418,.4755,-1.3526;-2.026,-.3481,-.709;-2.7154,-.5777,.6171;-1.7054,.5624,.4906;-2.7693,.3091,-1.8563;-1.002,-1.3676,-1.1701;-4.1416,-.2597,.8553;-.3963,.46,1.1532;-5.024,-.9892,1.5565;-6.4526,-.5319,1.7123;-4.7156,-2.2944,2.2425;1.6325,1.6726,1.5327;3.1424,-.2183,.8463;2.6349,1.3845,-.745;3.7561,-.6397,-.4727;3.6038,.4143,-2.7999;2.6215,-.4672,-3.4387;1.803,-1.1978,-3.9312;-2.3193,-1.4263,1.1628;-2.0909,1.5715,.4132;-3.3592,-.4375,-2.399;-3.4456,1.0988,-1.5258;-2.0562,.7504,-2.5598;-.2376,-.8928,-1.7941;-.5032,-1.866,-.3385;-1.4981,-2.134,-1.7748;-4.4978,.6654,.4088;-6.7065,-.4055,2.7721;-6.6422,.4147,1.2002;-7.1466,-1.2825,1.3141;-4.937,-2.2214,3.3141;-5.3582,-3.0906,1.8471;-3.6793,-2.615,2.1338;1.8968,2.7264,1.5605;1.7489,1.2104,2.5114;4.832,-.7952,-.3666;3.2886,-1.5719,-.8077;4.6174,.0716,-3.0218;3.5082,1.4287,-3.1921;1.0765,-1.8412,-4.3735; Optimization Imiprothrin_RR CONF16 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 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 14 14 15 15 15 16 16 16 17 17 18 20 20 21 21 21 22 23 13 17 13 18 19 17 18 19 19 20 21 8 9 10 11 9 12 24 13 25 26 27 28 29 30 31 14 32 15 16 33 34 35 36 37 38 39 40 20 41 42 22 43 44 23 45 1.3637 1.4369 1.2135 1.2126 1.2188 1.4432 1.3823 1.4155 1.3588 1.4548 1.4576 1.5121 1.5398 1.5167 1.5167 1.5283 1.4806 1.0839 1.4708 1.0831 1.0954 1.091 1.0946 1.0951 1.0903 1.0951 1.3426 1.0872 1.5081 1.5064 1.0971 1.0928 1.0971 1.0967 1.0969 1.0902 1.0869 1.0885 1.5146 1.0923 1.0953 1.4663 1.0928 1.0918 1.2026 1.0664 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 17 17 18 19 19 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 26 26 27 7 7 7 29 29 30 8 8 14 1 1 2 12 12 15 14 14 14 33 33 34 14 14 14 36 36 37 1 1 1 5 5 39 3 3 5 4 4 5 6 6 6 18 18 41 6 6 6 22 22 43 1 5 5 5 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 17 18 19 19 20 21 21 10 11 10 11 11 12 24 12 24 24 13 25 13 25 25 26 27 28 27 28 28 29 30 31 30 31 31 14 32 32 2 9 9 15 16 16 33 34 35 34 35 35 36 37 38 37 38 38 5 39 40 39 40 40 5 20 20 5 6 6 18 41 42 41 42 42 22 43 44 43 44 44 117.4451 125.7732 122.4082 111.6644 111.7574 122.5449 122.9794 120.3802 118.1889 115.7919 119.5851 113.0868 123.2071 113.1929 119.3194 112.596 116.0493 119.6771 114.9077 119.9322 117.762 114.4484 110.0807 112.852 109.9745 108.0343 107.8884 107.8555 110.6789 112.5953 109.4146 108.2693 107.7598 107.9699 126.9018 115.6116 117.4865 122.3498 110.5921 127.0229 120.7821 125.0356 114.1822 110.7297 112.2448 110.7504 108.2223 106.4439 108.2299 110.2359 110.1764 113.8275 106.3977 107.989 107.9106 110.9332 104.6367 111.4599 110.3616 108.1912 111.2651 126.6707 127.2092 106.1135 124.5881 128.3368 107.0736 103.0558 112.3768 112.0391 110.7382 109.2836 109.2009 112.5438 108.5357 107.937 110.1414 110.0868 107.4351 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 21 22 21 22 22 23 22 23 23 45 23 45 1 2 1 2 -1 -1 -2 -2 178.5859 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.2586 180.9092 179.701 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 17 17 13 13 13 18 18 18 19 19 19 17 17 19 19 17 17 18 18 20 20 21 21 19 19 19 21 21 21 19 19 19 20 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 24 24 7 7 9 9 24 24 7 7 8 8 25 25 8 8 32 32 12 12 12 16 16 16 12 12 12 15 15 15 3 3 3 5 5 5 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 2 9 5 39 40 1 39 40 1 39 40 3 20 3 20 4 6 4 6 4 5 4 5 18 41 42 18 41 42 22 43 44 22 43 44 12 24 12 24 13 25 13 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 13 25 13 25 14 32 14 32 14 32 1 2 1 2 1 2 15 16 15 16 33 34 35 33 34 35 36 37 38 36 37 38 6 41 42 6 41 42 6.7396 -171.2423 69.8621 -171.13 -50.7698 -112.7203 131.7774 9.8282 62.3829 -53.1194 -175.0686 -7.3377 173.5481 177.1097 -2.0044 2.9615 -177.4481 178.6878 -1.7219 -175.4477 4.9823 -13.6486 166.7813 -5.9975 -125.2438 111.3643 -167.7043 73.0494 -50.3425 -89.4812 148.3507 32.2023 70.2868 -51.8814 -168.0297 3.6014 151.9711 -142.4861 5.8836 -139.1385 3.0304 1.6809 143.8497 -83.7592 37.022 157.4999 -152.7455 -31.9643 88.5136 63.9263 -175.2925 -54.8145 -150.3987 -29.0658 90.9996 -80.6542 40.6788 160.7441 61.1498 -177.5173 -57.4519 137.328 -10.1071 -3.8661 -151.3012 139.837 -40.1451 -147.6226 32.3953 -7.7133 172.3046 120.6342 -57.2304 -170.1502 11.9851 -21.698 160.4373 179.9962 -0.0745 -0.022 179.9073 -120.9226 0.1436 121.2341 59.1409 -179.7929 -58.7024 122.0995 -120.7708 0.5913 -57.9671 59.1626 -179.4753 -174.4634 -54.0872 66.2469 4.6445 125.0207 -114.6452 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00099 0.00172 0.00192 0.00222 0.00243 0.00274 0.00338 0.00351 0.00551 0.00627 0.00893 0.01279 0.01507 0.01723 0.01880 0.01951 0.01986 0.02147 0.02514 0.02681 0.02736 0.02851 0.03048 0.03593 0.04155 0.04403 0.04474 0.04588 0.04627 0.04710 0.04900 0.05107 0.05314 0.05474 0.05584 0.05665 0.05773 0.05913 0.06249 0.06333 0.06382 0.06526 0.07072 0.07583 0.09003 0.09114 0.09639 0.09721 0.09874 0.10024 0.11911 0.11947 0.12078 0.12243 0.12481 0.13204 0.13738 0.13819 0.14055 0.14173 0.14329 0.14494 0.14667 0.14746 0.14874 0.15326 0.15544 0.16152 0.17084 0.17208 0.17907 0.18403 0.19011 0.19668 0.20415 0.21200 0.21686 0.21975 0.22625 0.23484 0.24551 0.25138 0.25557 0.26853 0.27138 0.27825 0.29843 0.29924 0.30376 0.30982 0.31740 0.31844 0.32083 0.32230 0.32344 0.32393 0.32795 0.32902 0.33028 0.33182 0.33325 0.33409 0.33611 0.33791 0.33896 0.33977 0.34191 0.34333 0.34419 0.34504 0.34713 0.34970 0.35117 0.35228 0.35659 0.35774 0.37619 0.38155 0.38706 0.39012 0.40183 0.40400 0.43659 0.54204 0.61388 0.78678 0.81687 0.82034 1.08561 Angle between quadratic step and forces= 73.26 degrees. 1 2 0.00036819 0.00000009 0.00000005 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 D95 D96 D97 D98 D99 2.57701 2.71532 2.29319 2.29148 2.30324 2.72724 2.61214 2.67483 2.56784 2.74915 2.75453 2.85741 2.90977 2.86619 2.86620 2.88803 2.79787 2.04821 2.77949 2.04670 2.06994 2.06169 2.06856 2.06945 2.06045 2.06940 2.53714 2.05447 2.84987 2.84669 2.07314 2.06516 2.07315 2.07254 2.07280 2.06016 2.05388 2.05696 2.86222 2.06414 2.06989 2.77099 2.06514 2.06319 2.27254 2.01527 2.04980 2.19516 2.13643 1.94891 1.95054 2.13881 2.14639 2.10103 2.06278 2.02095 2.08715 1.97374 2.15037 1.97559 2.08252 1.96517 2.02544 2.08876 2.00552 2.09321 2.05534 1.99750 1.92127 1.96964 1.91942 1.88555 1.88301 1.88243 1.93171 1.96516 1.90965 1.88966 1.88076 1.88443 2.21486 2.01780 2.05053 2.13541 1.93020 2.21697 2.10805 2.18228 1.99286 1.93260 1.95904 1.93296 1.88884 1.85780 1.88897 1.92398 1.92294 1.98666 1.85699 1.88476 1.88340 1.93615 1.82626 1.94534 1.92617 1.88829 1.94194 2.21082 2.22022 1.85203 2.17447 2.23990 1.86879 1.79866 1.96135 1.95545 1.93275 1.90736 1.90591 1.96426 1.89430 1.88386 1.92233 1.92138 1.87510 3.11691 3.14611 3.15746 3.13637 0.11763 -2.98874 1.21932 -2.98678 -0.88610 -1.96734 2.29995 0.17153 1.08879 -0.92711 -3.05552 -0.12807 3.02899 3.09115 -0.03498 0.05169 -3.09705 3.11869 -0.03005 -3.06214 0.08696 -0.23821 2.91088 -0.10468 -2.18592 1.94367 -2.92699 1.27495 -0.87864 -1.56174 2.58921 0.56204 1.22674 -0.90550 -2.93267 0.06286 2.65240 -2.48685 0.10269 -2.42842 0.05289 0.02934 2.51065 -1.46187 0.64616 2.74889 -2.66591 -0.55788 1.54485 1.11573 -3.05943 -0.95669 -2.62495 -0.50729 1.58824 -1.40768 0.70998 2.80551 1.06727 -3.09826 -1.00272 2.39683 -0.17640 -0.06748 -2.64070 2.44062 -0.70066 -2.57650 0.56540 -0.13462 3.00728 2.10546 -0.99886 -2.96968 0.20918 -0.37870 2.80016 3.14153 -0.00130 -0.00038 3.13997 -2.11050 0.00251 2.11593 1.03220 -3.13798 -1.02455 2.13104 -2.10785 0.01032 -1.01172 1.03258 -3.13243 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0.00012 0.00014 0.00017 0.00019 -0.00004 -0.00002 -0.00024 -0.00026 -0.00004 -0.00006 0.00009 0.00011 -0.00033 -0.00031 -0.00012 -0.00013 -0.00013 0.00030 0.00030 0.00030 0.00049 0.00051 0.00052 0.00003 0.00004 0.00005 -0.00000 0.00002 -0.00004 -0.00002 -0.00007 -0.00003 -0.00012 -0.00008 -0.00008 -0.00009 -0.00007 -0.00007 -0.00008 -0.00007 -0.00001 -0.00003 -0.00001 0.00031 0.00029 0.00031 0.00034 0.00032 0.00034 0.00028 0.00027 0.00029 -0.00006 -0.00002 -0.00003 0.00001 -0.00051 -0.00048 -0.00049 -0.00047 -0.00054 -0.00051 0.00022 0.00021 0.00021 0.00020 0.00018 0.00017 0.00002 -0.00008 -0.00001 -0.00011 0.00000 0.00001 0.00000 0.00010 0.00010 0.00010 0.00054 0.00054 0.00050 0.00044 0.00044 0.00040 0.00010 0.00011 0.00010 0.00008 0.00009 0.00008 0.00000 -0.00003 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00003 0.00003 0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00003 -0.00004 -0.00006 -0.00004 0.00006 -0.00001 -0.00002 -0.00000 0.00003 -0.00001 0.00001 -0.00003 -0.00000 0.00002 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00002 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00002 -0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00003 0.00000 0.00001 0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00003 0.00002 -0.00000 0.00001 -0.00000 -0.00003 0.00001 -0.00000 -0.00001 -0.00004 -0.00005 -0.00007 -0.00007 -0.00007 -0.00010 -0.00011 -0.00009 0.00014 0.00012 0.00014 0.00017 0.00019 -0.00004 -0.00002 -0.00024 -0.00026 -0.00004 -0.00006 0.00009 0.00011 -0.00033 -0.00031 -0.00012 -0.00013 -0.00013 0.00030 0.00030 0.00030 0.00049 0.00051 0.00052 0.00003 0.00004 0.00005 -0.00000 0.00002 -0.00004 -0.00002 -0.00007 -0.00003 -0.00012 -0.00008 -0.00008 -0.00009 -0.00007 -0.00007 -0.00008 -0.00007 -0.00001 -0.00003 -0.00001 0.00031 0.00029 0.00031 0.00034 0.00032 0.00034 0.00028 0.00027 0.00029 -0.00006 -0.00002 -0.00003 0.00001 -0.00051 -0.00048 -0.00049 -0.00047 -0.00054 -0.00051 0.00022 0.00021 0.00021 0.00020 0.00018 0.00017 0.00002 -0.00008 -0.00001 -0.00011 0.00000 0.00001 0.00000 0.00010 0.00010 0.00010 0.00054 0.00054 0.00050 0.00044 0.00044 0.00040 0.00010 0.00011 0.00010 0.00008 0.00009 0.00008 2.57701 2.71529 2.29320 2.29148 2.30324 2.72725 2.61214 2.67481 2.56787 2.74916 2.75454 2.85739 2.90977 2.86620 2.86620 2.88804 2.79786 2.04821 2.77949 2.04670 2.06994 2.06169 2.06856 2.06945 2.06045 2.06940 2.53714 2.05447 2.84987 2.84669 2.07314 2.06516 2.07315 2.07254 2.07280 2.06016 2.05388 2.05697 2.86222 2.06414 2.06989 2.77100 2.06513 2.06318 2.27254 2.01527 2.04981 2.19515 2.13644 1.94892 1.95051 2.13877 2.14634 2.10099 2.06285 2.02094 2.08713 1.97373 2.15040 1.97558 2.08253 1.96514 2.02544 2.08878 2.00553 2.09320 2.05534 1.99750 1.92126 1.96964 1.91943 1.88555 1.88300 1.88244 1.93169 1.96516 1.90966 1.88966 1.88076 1.88444 2.21483 2.01780 2.05055 2.13540 1.93020 2.21697 2.10805 2.18228 1.99285 1.93259 1.95904 1.93296 1.88884 1.85780 1.88897 1.92400 1.92291 1.98667 1.85700 1.88478 1.88338 1.93617 1.82627 1.94534 1.92616 1.88828 1.94193 2.21082 2.22023 1.85202 2.17448 2.23988 1.86880 1.79867 1.96135 1.95545 1.93275 1.90735 1.90591 1.96426 1.89428 1.88387 1.92233 1.92138 1.87509 3.11688 3.14612 3.15746 3.13636 0.11759 -2.98879 1.21926 -2.98685 -0.88617 -1.96744 2.29984 0.17145 1.08892 -0.92699 -3.05538 -0.12790 3.02918 3.09111 -0.03500 0.05145 -3.09731 3.11865 -0.03011 -3.06205 0.08707 -0.23854 2.91057 -0.10479 -2.18604 1.94355 -2.92669 1.27525 -0.87835 -1.56125 2.58972 0.56255 1.22676 -0.90546 -2.93262 0.06285 2.65242 -2.48690 0.10267 -2.42849 0.05286 0.02922 2.51057 -1.46195 0.64607 2.74882 -2.66598 -0.55797 1.54479 1.11571 -3.05946 -0.95671 -2.62464 -0.50700 1.58856 -1.40734 0.71030 2.80586 1.06755 -3.09800 -1.00244 2.39677 -0.17643 -0.06750 -2.64070 2.44011 -0.70115 -2.57699 0.56494 -0.13516 3.00677 2.10568 -0.99865 -2.96947 0.20938 -0.37852 2.80033 3.14155 -0.00138 -0.00039 3.13987 -2.11049 0.00251 2.11594 1.03230 -3.13788 -1.02445 2.13157 -2.10731 0.01082 -1.01128 1.03302 -3.13203 -3.04486 -0.94389 1.15633 0.08114 2.18211 -2.00086 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.002204 0.000368 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.041485e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 661 A 638 A 638 1004 661 85 85 1972.3149480273 45 45 45 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 -0.0480696990 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.259034 0.000000 3.928394 3.156222 0.000000 3.070424 4.574119 4.596053 0.000000 2.372600 3.006374 2.320163 2.334042 0.000000 4.186021 4.610906 3.507737 2.320904 2.231457 0.000000 3.538261 3.179628 5.888598 5.000080 4.869882 5.566851 0.000000 3.751795 2.994717 6.087104 5.969406 5.417254 6.549761 1.512075 0.000000 2.331086 2.405297 5.310043 4.578572 4.203188 5.467991 1.539785 1.528280 0.000000 4.443544 4.606864 7.168129 5.357769 5.829214 6.233686 1.516725 2.628028 2.589150 0.000000 3.985511 3.142513 5.265691 4.887734 4.547794 4.814321 1.516727 2.598758 2.641491 2.530819 0.000000 4.807382 4.318541 7.464541 7.115987 6.736133 7.932429 2.632603 1.480566 2.596868 3.091814 3.897033 0.000000 1.363694 1.213507 3.909058 3.966197 2.969857 4.583655 2.603260 2.596589 1.470844 3.835439 3.017368 3.825465 0.000000 5.927051 5.139184 8.262685 8.383328 7.810832 9.070732 3.812027 2.526220 3.815294 4.291447 4.873835 1.342598 4.866069 0.000000 7.087482 6.546666 9.686821 9.527468 9.122712 10.407115 5.048888 3.894708 5.022529 5.197016 6.222206 2.479785 6.162450 1.508088 0.000000 6.454501 5.156237 8.092029 8.986614 8.066883 9.334887 4.442194 3.096797 4.504603 5.231242 5.127918 2.528632 5.237353 1.506401 2.530771 0.000000 1.436888 2.690301 2.959935 2.889406 1.443192 3.609878 4.742765 4.980588 3.668868 5.720154 4.846499 6.126445 2.393856 7.169041 8.382237 7.519300 0.000000 3.444502 3.169184 1.212599 3.476573 1.382285 2.325082 5.398925 5.873228 4.923118 6.521457 4.750039 7.284112 3.616096 8.233376 9.639101 8.246675 2.515127 0.000000 3.019011 3.985094 3.484788 1.218822 1.415461 1.358844 4.972739 5.859296 4.587117 5.621104 4.580625 7.154453 3.694104 8.342142 9.607036 8.745889 2.505190 2.314919 0.000000 4.466035 4.236317 2.446589 3.515565 2.316664 1.454786 5.794267 6.562845 5.674579 6.737520 4.863697 8.017572 4.592894 9.018304 10.440468 9.048750 3.725244 1.514623 2.329891 0.000000 5.284515 5.748810 4.877635 2.923177 3.622703 1.457632 6.053727 7.251957 6.247941 6.443364 5.200420 8.591007 5.623972 9.766604 11.062819 10.098237 4.923433 3.729311 2.470267 2.559233 0.000000 5.538997 5.685707 5.394334 3.645234 4.286897 2.431825 5.391178 6.703989 5.934805 5.671590 4.368843 8.013806 5.572445 9.147593 10.434391 9.457652 5.501993 4.323760 3.268810 3.180275 1.466347 0.000000 5.986179 5.878633 6.027877 4.503102 5.065517 3.483535 5.075973 6.440998 5.912643 5.242257 3.939568 7.689509 5.782356 8.761631 10.022331 9.044789 6.174318 5.057475 4.184740 4.010868 2.668644 1.202575 0.000000 4.018652 2.620274 5.634199 6.325197 5.389974 6.567666 2.179913 1.083868 2.187082 3.511184 2.679772 2.185468 2.693703 2.767923 4.264511 2.767963 5.035553 5.602637 6.007087 6.340663 7.360252 6.819459 6.556976 0.000000 2.452896 3.276032 6.010454 4.598700 4.611163 5.910154 2.224564 2.247372 1.083065 2.684074 3.511524 2.784650 2.157552 4.058061 5.013679 5.018099 3.889428 5.547802 4.869285 6.313571 6.640168 6.418728 6.457919 3.098549 0.000000 5.453322 5.325091 7.880676 6.282643 6.709415 6.941293 2.154325 3.087170 3.476231 1.095365 2.816250 3.351735 4.711885 4.326919 5.145976 5.179877 6.695329 7.269786 6.479527 7.374121 7.026266 6.070409 5.438128 3.839931 3.681395 0.000000 4.577930 5.029238 7.741652 5.729211 6.293137 6.917689 2.185402 2.817077 2.716974 1.090999 3.490068 2.828398 4.108955 4.043816 4.710344 5.227559 5.955762 7.124795 6.137078 7.482968 7.196153 6.551382 6.213469 3.856585 2.412111 1.769192 0.000000 4.426740 4.900856 7.092152 4.687885 5.528879 5.635658 2.152435 3.505801 3.076243 1.094635 2.743740 4.126992 4.077463 5.364544 6.262893 6.277344 5.586187 6.290034 5.069695 6.330088 5.674972 4.912786 4.535313 4.320248 3.084451 1.770492 1.766595 0.000000 3.888196 3.482696 5.075138 4.083155 4.068470 3.950284 2.161667 3.471717 3.080944 2.803186 1.095107 4.760476 3.246814 5.843510 7.145111 6.189660 4.598487 4.341756 3.812847 4.214160 4.180380 3.325610 2.970465 3.655385 3.792083 3.212094 3.785471 2.567782 0.000000 3.878735 2.471456 4.488295 5.077807 4.217494 4.698318 2.181769 2.732468 2.833655 3.488473 1.090343 4.152500 2.765234 4.979690 6.432792 4.958724 4.536978 4.172428 4.536436 4.434356 5.303361 4.618631 4.321174 2.396942 3.860349 3.800347 4.342504 3.767125 1.771083 0.000000 5.071065 4.106058 6.142888 5.821015 5.572398 5.602732 2.145661 3.102415 3.527822 2.755151 1.095081 4.173571 4.063978 4.984019 6.266884 5.149425 5.935548 5.663455 5.524725 5.615611 5.794288 4.745272 4.052586 3.131269 4.343914 2.594433 3.782265 3.040900 1.769197 1.767710 0.000000 4.910291 4.905486 8.004888 7.038256 6.983700 8.134842 2.895911 2.183031 2.795460 2.871437 4.341231 1.087178 4.173584 2.081320 2.637053 3.488605 6.313374 7.703530 7.261155 8.402761 8.717434 8.171297 7.874408 3.112759 2.571828 3.224322 2.244513 3.844622 5.042857 4.787777 4.647860 0.000000 7.455682 6.892785 9.979864 10.090504 9.536453 10.989884 5.833379 4.539063 5.581470 6.118335 7.000568 3.205319 6.571847 2.156176 1.097061 2.795061 8.683005 10.037157 10.140880 10.956713 11.748225 11.206669 10.861531 4.783241 5.547728 6.160000 5.600802 7.168722 7.933191 7.091511 7.126673 3.407411 0.000000 7.014975 6.817110 9.969644 9.310803 9.155508 10.402257 5.053300 4.092031 4.989659 4.934830 6.372317 2.612765 6.246235 2.171735 1.092834 3.483891 8.376370 9.811378 9.528342 10.584601 10.999080 10.397725 10.012582 4.698690 4.761487 4.945562 4.256488 5.939837 7.189919 6.727249 6.465912 2.299465 1.774157 0.000000 7.971785 7.287208 10.404070 10.292150 9.908822 11.059649 5.584452 4.540753 5.804125 5.634277 6.628305 3.207267 6.973441 2.156437 1.097063 2.792071 9.265714 10.354436 10.345601 11.066801 11.635033 10.893529 10.373748 4.831791 5.875140 5.370803 5.237699 6.712067 7.586039 6.870651 6.493974 3.410266 1.757407 1.774244 0.000000 6.850897 5.560811 8.407747 9.577901 8.515203 9.962671 5.307378 3.861530 5.115099 6.151013 6.026717 3.244499 5.698861 2.148253 2.778029 1.096743 7.841842 8.682058 9.317357 9.613055 10.829213 10.286297 9.948311 3.480306 5.558958 6.189621 6.055862 7.185627 7.067122 5.755504 6.142546 4.119146 2.592811 3.784904 3.124792 0.000000 7.392234 6.026084 8.889658 9.770921 8.911553 10.019752 5.015826 3.848719 5.341095 5.654697 5.572174 3.237009 6.140766 2.147604 2.786228 1.096877 8.465071 9.028398 9.520337 9.719000 10.686258 9.924594 9.394359 3.531750 5.870907 5.391182 5.708485 6.713996 6.656624 5.463277 5.379034 4.113012 3.143804 3.788761 2.598456 1.756474 0.000000 5.900456 4.337030 7.148121 8.367070 7.286275 8.509743 3.994168 2.716658 4.085547 5.029773 4.431665 2.719523 4.603808 2.187385 3.494028 1.090189 6.852731 7.344183 8.009578 8.122835 9.303792 8.681316 8.297432 2.050712 4.796939 5.038842 5.219190 5.999150 5.499119 4.093954 4.501799 3.795578 3.801766 4.339282 3.803909 1.769146 1.768375 0.000000 2.008776 3.724246 3.777663 2.813991 2.087013 3.992433 5.476555 5.751486 4.336380 6.268202 5.711428 6.773260 3.249798 7.855191 8.964007 8.330593 1.086867 3.276056 2.767854 4.349851 5.222280 5.976354 6.750327 5.931198 4.307227 7.301582 6.380893 6.042154 5.376591 5.518761 6.802486 6.816577 9.235530 8.853726 9.895249 8.617241 9.303556 7.742913 0.000000 2.096161 2.550906 2.560487 3.933236 2.061183 4.282052 5.200982 5.168694 4.054116 6.348417 5.269438 6.293012 2.647576 7.184872 8.422551 7.358430 1.088499 2.599094 3.379287 4.044297 5.681860 6.243357 6.878150 5.032033 4.390551 7.274561 6.579812 6.356622 5.187179 4.760052 6.332448 6.613560 8.612415 8.530086 9.315481 7.557945 8.333756 6.651452 1.795621 0.000000 5.388554 5.157780 2.785767 4.260677 3.096039 2.125891 6.881128 7.614313 6.731707 7.824186 5.916854 9.072253 5.587488 10.043760 11.477548 10.010592 4.464706 2.158436 3.117928 1.092296 2.982015 3.798956 4.695065 7.340217 7.357719 8.447115 8.570260 7.392283 5.267624 5.441709 6.621652 9.475214 11.964155 11.643691 12.105753 10.536338 10.677551 9.055708 4.972980 4.670182 0.000000 4.817545 4.165346 2.829747 4.144276 3.014145 2.124157 5.454654 6.250343 5.584054 6.429291 4.310791 7.726354 4.642446 8.661967 10.115567 8.596162 4.329758 2.142338 3.028476 1.095338 2.830715 2.930437 3.478960 5.945885 6.349120 6.929092 7.279978 6.085205 3.724018 3.832110 4.915746 8.192318 10.680789 10.324717 10.652719 9.223465 9.171860 7.634978 5.101094 4.596583 1.783212 0.000000 6.202962 6.533629 5.197237 3.844428 4.300095 2.081281 7.047060 8.211772 7.249612 7.481867 6.089195 9.584517 6.535977 10.725871 12.054983 10.973456 5.675969 4.150001 3.292088 2.783133 1.092824 2.109031 3.218624 8.238526 7.684449 8.017050 8.264691 6.723926 5.099812 6.097205 6.619647 9.757518 12.729073 12.030054 12.610563 11.691398 11.542096 10.130842 5.953782 6.335754 2.801388 3.060883 0.000000 5.387610 6.243482 5.572531 2.587173 3.955204 2.072903 6.320632 7.567546 6.441627 6.514934 5.678861 8.817669 5.921539 10.059520 11.274514 10.536929 5.089316 4.376649 2.598547 3.425576 1.091791 2.107569 3.217568 7.815089 6.660909 7.160444 7.158185 5.641085 4.623204 5.923652 6.305917 8.811608 11.969786 11.106302 11.881937 11.268294 11.154866 9.817141 5.183370 5.972598 3.831683 3.838888 1.761039 0.000000 6.546256 6.245891 6.725761 5.375415 5.879538 4.481915 5.028258 6.393792 6.097198 5.074450 3.847889 7.554496 6.165108 8.550303 9.769298 8.804833 6.894838 5.843640 5.098961 4.882588 3.735029 2.268995 1.066433 6.508020 6.677661 5.054136 6.099336 4.451898 3.046196 4.333320 3.669822 7.760537 10.662840 9.784349 10.014009 9.767612 9.036760 8.096995 7.533133 7.560803 5.590461 4.204853 4.245438 4.242754 0.000000 C17H22N2O4 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 0 296.1928999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;6;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2628,-1.4643,1.4171;-.3671,-1.5663,-.75;2.496,-2.5703,-1.6197;2.7955,.1399,2.0801;2.4069,-1.4346,.4015;3.8019,.2583,-.0079;-1.6844,1.1922,.1246;-2.7456,.1482,-.1403;-1.5878,-.1888,.7986;-1.9709,2.3594,1.0499;-.7299,1.5451,-1;-4.1197,.2323,.4044;-.5478,-1.1369,.3705;-5.2597,-.0813,-.2319;-6.5928,.0576,.4595;-5.3488,-.5857,-1.6485;1.444,-2.2289,1.1258;2.7973,-1.635,-.9093;2.9961,-.2704,.9501;3.691,-.4651,-1.2653;4.3552,1.6034,.0875;3.4769,2.616,-.5069;2.7343,3.4212,-1.0033;-2.6462,-.3248,-1.1105;-1.7861,-.1917,1.8633;-2.4847,3.1565,.5018;-2.5918,2.0815,1.9028;-1.0324,2.7687,1.4371;.2397,1.8598,-.5999;-.5634,.7131,-1.6847;-1.1402,2.3806,-1.577;-4.1983,.5874,1.4289;-7.1145,-.9068,.4943;-6.4916,.4286,1.4824;-7.2467,.7447,-.0917;-5.8507,-1.5606,-1.6732;-5.9614,.0934,-2.254;-4.3814,-.6925,-2.1397;1.8387,-2.5063,2.0998;1.2116,-3.1089,.5288;4.6591,-.815,-1.6305;3.2079,.1354,-2.0436;5.3299,1.614,-.4066;4.5214,1.8245,1.1436;2.0774,4.1399,-1.4384; 0.4535771 0.1369624 0.1229201 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= 638 RedAO= T EigKep= 1.75D-06 NBF= 638 NBsUse= 638 1.00D-06 EigRej= -1.00D+00 NBFU= 638 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= 655 655 655 655 655 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1071.77884230841 -1071.77884231 1 1.067267982240e+03 -6.444200554146e+03 2.332882162850e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414691044 LenY= 1414253462 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= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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. 13985 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= 760000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 4.70D-14 1.00D-09 XBig12= 1.95D+02 5.00D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 4.70D-14 1.00D-09 XBig12= 4.04D+01 1.52D+00. 135 vectors produced by pass 2 Test12= 4.70D-14 1.00D-09 XBig12= 4.39D-01 1.03D-01. 135 vectors produced by pass 3 Test12= 4.70D-14 1.00D-09 XBig12= 2.09D-03 4.31D-03. 135 vectors produced by pass 4 Test12= 4.70D-14 1.00D-09 XBig12= 4.82D-06 1.39D-04. 111 vectors produced by pass 5 Test12= 4.70D-14 1.00D-09 XBig12= 7.44D-09 5.94D-06. 37 vectors produced by pass 6 Test12= 4.70D-14 1.00D-09 XBig12= 8.76D-12 2.73D-07. 3 vectors produced by pass 7 Test12= 4.70D-14 1.00D-09 XBig12= 1.04D-14 9.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 826 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 298.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 325.118 1.270 286.142 10.340 8.264 285.457 327.157 -4.476 305.448 17.137 9.995 324.468 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT104676.400S 2024-10-10T13:08:33.000 -19.17788 -19.12811 -19.12135 -19.11921 -14.38112 -14.36767 -10.32594 -10.31241 -10.30950 -10.27679 -10.24295 -10.22975 -10.19919 -10.18717 -10.18702 -10.18332 -10.17646 -10.17544 -10.16094 -10.15731 -10.15594 -10.15576 -10.15509 -1.12272 -1.09507 -1.06983 -1.03454 -0.99900 -0.94462 -0.88434 -0.81054 -0.80581 -0.76636 -0.74909 -0.73485 -0.72041 -0.69730 -0.68771 -0.68588 -0.65149 -0.64168 -0.60090 -0.56729 -0.55558 -0.54847 -0.53712 -0.53548 -0.51772 -0.50110 -0.49829 -0.49403 -0.48252 -0.47704 -0.47152 -0.46646 -0.45675 -0.45218 -0.44493 -0.43747 -0.43138 -0.42950 -0.42487 -0.42168 -0.41011 -0.40177 -0.39779 -0.38869 -0.37945 -0.37876 -0.37734 -0.36785 -0.36280 -0.35164 -0.33606 -0.32835 -0.32036 -0.31263 -0.30769 -0.30235 -0.29512 -0.29078 -0.28775 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O O N N 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 -0.003812 -0.316679 -0.413661 -0.443733 0.028347 0.083013 0.277260 0.750618 -0.406136 -0.563760 -0.670070 -0.222638 -0.233394 0.148822 -0.651036 -0.761543 -0.027824 0.293011 0.095403 -0.357612 -0.780987 1.307883 -1.106360 0.169369 0.190423 0.158962 0.148786 0.163485 0.164744 0.155636 0.163253 0.130829 0.156766 0.148299 0.157362 0.160115 0.161575 0.150428 0.228446 0.219151 0.229677 0.244327 0.229866 0.236156 0.207235 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O N N C C C C C C C C C C C C C C C C C -0.003812 -0.316679 -0.413661 -0.443733 0.028347 0.083013 0.277260 0.919986 -0.215713 -0.092527 -0.186437 -0.091809 -0.233394 0.148822 -0.188608 -0.289426 0.419773 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Gaussian 16 10-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C17H22N2O4)] 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 0 296.1928999999998 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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 Imiprothrin_RR CONF16 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 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 661 A 638 A 638 1004 661 85 85 1972.3149480273 45 45 45 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 -0.0480696990 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.259034 0.000000 3.928394 3.156222 0.000000 3.070424 4.574119 4.596053 0.000000 2.372600 3.006374 2.320163 2.334042 0.000000 4.186021 4.610906 3.507737 2.320904 2.231457 0.000000 3.538261 3.179628 5.888598 5.000080 4.869882 5.566851 0.000000 3.751795 2.994717 6.087104 5.969406 5.417254 6.549761 1.512075 0.000000 2.331086 2.405297 5.310043 4.578572 4.203188 5.467991 1.539785 1.528280 0.000000 4.443544 4.606864 7.168129 5.357769 5.829214 6.233686 1.516725 2.628028 2.589150 0.000000 3.985511 3.142513 5.265691 4.887734 4.547794 4.814321 1.516727 2.598758 2.641491 2.530819 0.000000 4.807382 4.318541 7.464541 7.115987 6.736133 7.932429 2.632603 1.480566 2.596868 3.091814 3.897033 0.000000 1.363694 1.213507 3.909058 3.966197 2.969857 4.583655 2.603260 2.596589 1.470844 3.835439 3.017368 3.825465 0.000000 5.927051 5.139184 8.262685 8.383328 7.810832 9.070732 3.812027 2.526220 3.815294 4.291447 4.873835 1.342598 4.866069 0.000000 7.087482 6.546666 9.686821 9.527468 9.122712 10.407115 5.048888 3.894708 5.022529 5.197016 6.222206 2.479785 6.162450 1.508088 0.000000 6.454501 5.156237 8.092029 8.986614 8.066883 9.334887 4.442194 3.096797 4.504603 5.231242 5.127918 2.528632 5.237353 1.506401 2.530771 0.000000 1.436888 2.690301 2.959935 2.889406 1.443192 3.609878 4.742765 4.980588 3.668868 5.720154 4.846499 6.126445 2.393856 7.169041 8.382237 7.519300 0.000000 3.444502 3.169184 1.212599 3.476573 1.382285 2.325082 5.398925 5.873228 4.923118 6.521457 4.750039 7.284112 3.616096 8.233376 9.639101 8.246675 2.515127 0.000000 3.019011 3.985094 3.484788 1.218822 1.415461 1.358844 4.972739 5.859296 4.587117 5.621104 4.580625 7.154453 3.694104 8.342142 9.607036 8.745889 2.505190 2.314919 0.000000 4.466035 4.236317 2.446589 3.515565 2.316664 1.454786 5.794267 6.562845 5.674579 6.737520 4.863697 8.017572 4.592894 9.018304 10.440468 9.048750 3.725244 1.514623 2.329891 0.000000 5.284515 5.748810 4.877635 2.923177 3.622703 1.457632 6.053727 7.251957 6.247941 6.443364 5.200420 8.591007 5.623972 9.766604 11.062819 10.098237 4.923433 3.729311 2.470267 2.559233 0.000000 5.538997 5.685707 5.394334 3.645234 4.286897 2.431825 5.391178 6.703989 5.934805 5.671590 4.368843 8.013806 5.572445 9.147593 10.434391 9.457652 5.501993 4.323760 3.268810 3.180275 1.466347 0.000000 5.986179 5.878633 6.027877 4.503102 5.065517 3.483535 5.075973 6.440998 5.912643 5.242257 3.939568 7.689509 5.782356 8.761631 10.022331 9.044789 6.174318 5.057475 4.184740 4.010868 2.668644 1.202575 0.000000 4.018652 2.620274 5.634199 6.325197 5.389974 6.567666 2.179913 1.083868 2.187082 3.511184 2.679772 2.185468 2.693703 2.767923 4.264511 2.767963 5.035553 5.602637 6.007087 6.340663 7.360252 6.819459 6.556976 0.000000 2.452896 3.276032 6.010454 4.598700 4.611163 5.910154 2.224564 2.247372 1.083065 2.684074 3.511524 2.784650 2.157552 4.058061 5.013679 5.018099 3.889428 5.547802 4.869285 6.313571 6.640168 6.418728 6.457919 3.098549 0.000000 5.453322 5.325091 7.880676 6.282643 6.709415 6.941293 2.154325 3.087170 3.476231 1.095365 2.816250 3.351735 4.711885 4.326919 5.145976 5.179877 6.695329 7.269786 6.479527 7.374121 7.026266 6.070409 5.438128 3.839931 3.681395 0.000000 4.577930 5.029238 7.741652 5.729211 6.293137 6.917689 2.185402 2.817077 2.716974 1.090999 3.490068 2.828398 4.108955 4.043816 4.710344 5.227559 5.955762 7.124795 6.137078 7.482968 7.196153 6.551382 6.213469 3.856585 2.412111 1.769192 0.000000 4.426740 4.900856 7.092152 4.687885 5.528879 5.635658 2.152435 3.505801 3.076243 1.094635 2.743740 4.126992 4.077463 5.364544 6.262893 6.277344 5.586187 6.290034 5.069695 6.330088 5.674972 4.912786 4.535313 4.320248 3.084451 1.770492 1.766595 0.000000 3.888196 3.482696 5.075138 4.083155 4.068470 3.950284 2.161667 3.471717 3.080944 2.803186 1.095107 4.760476 3.246814 5.843510 7.145111 6.189660 4.598487 4.341756 3.812847 4.214160 4.180380 3.325610 2.970465 3.655385 3.792083 3.212094 3.785471 2.567782 0.000000 3.878735 2.471456 4.488295 5.077807 4.217494 4.698318 2.181769 2.732468 2.833655 3.488473 1.090343 4.152500 2.765234 4.979690 6.432792 4.958724 4.536978 4.172428 4.536436 4.434356 5.303361 4.618631 4.321174 2.396942 3.860349 3.800347 4.342504 3.767125 1.771083 0.000000 5.071065 4.106058 6.142888 5.821015 5.572398 5.602732 2.145661 3.102415 3.527822 2.755151 1.095081 4.173571 4.063978 4.984019 6.266884 5.149425 5.935548 5.663455 5.524725 5.615611 5.794288 4.745272 4.052586 3.131269 4.343914 2.594433 3.782265 3.040900 1.769197 1.767710 0.000000 4.910291 4.905486 8.004888 7.038256 6.983700 8.134842 2.895911 2.183031 2.795460 2.871437 4.341231 1.087178 4.173584 2.081320 2.637053 3.488605 6.313374 7.703530 7.261155 8.402761 8.717434 8.171297 7.874408 3.112759 2.571828 3.224322 2.244513 3.844622 5.042857 4.787777 4.647860 0.000000 7.455682 6.892785 9.979864 10.090504 9.536453 10.989884 5.833379 4.539063 5.581470 6.118335 7.000568 3.205319 6.571847 2.156176 1.097061 2.795061 8.683005 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11.154866 9.817141 5.183370 5.972598 3.831683 3.838888 1.761039 0.000000 6.546256 6.245891 6.725761 5.375415 5.879538 4.481915 5.028258 6.393792 6.097198 5.074450 3.847889 7.554496 6.165108 8.550303 9.769298 8.804833 6.894838 5.843640 5.098961 4.882588 3.735029 2.268995 1.066433 6.508020 6.677661 5.054136 6.099336 4.451898 3.046196 4.333320 3.669822 7.760537 10.662840 9.784349 10.014009 9.767612 9.036760 8.096995 7.533133 7.560803 5.590461 4.204853 4.245438 4.242754 0.000000 C17H22N2O4 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 0 296.1928999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;6;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2628,-1.4643,1.4171;-.3671,-1.5663,-.75;2.496,-2.5703,-1.6197;2.7955,.1399,2.0801;2.4069,-1.4346,.4015;3.8019,.2583,-.0079;-1.6844,1.1922,.1246;-2.7456,.1482,-.1403;-1.5878,-.1888,.7986;-1.9709,2.3594,1.0499;-.7299,1.5451,-1;-4.1197,.2323,.4044;-.5478,-1.1369,.3705;-5.2597,-.0813,-.2319;-6.5928,.0576,.4595;-5.3488,-.5857,-1.6485;1.444,-2.2289,1.1258;2.7973,-1.635,-.9093;2.9961,-.2704,.9501;3.691,-.4651,-1.2653;4.3552,1.6034,.0875;3.4769,2.616,-.5069;2.7343,3.4212,-1.0033;-2.6462,-.3248,-1.1105;-1.7861,-.1917,1.8633;-2.4847,3.1565,.5018;-2.5918,2.0815,1.9028;-1.0324,2.7687,1.4371;.2397,1.8598,-.5999;-.5634,.7131,-1.6847;-1.1402,2.3806,-1.577;-4.1983,.5874,1.4289;-7.1145,-.9068,.4943;-6.4916,.4286,1.4824;-7.2467,.7447,-.0917;-5.8507,-1.5606,-1.6732;-5.9614,.0934,-2.254;-4.3814,-.6925,-2.1397;1.8387,-2.5063,2.0998;1.2116,-3.1089,.5288;4.6591,-.815,-1.6305;3.2079,.1354,-2.0436;5.3299,1.614,-.4066;4.5214,1.8245,1.1436;2.0774,4.1399,-1.4384; 0.4535771 0.1369624 0.1229201 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= 638 RedAO= T EigKep= 1.75D-06 NBF= 638 NBsUse= 638 1.00D-06 EigRej= -1.00D+00 NBFU= 638 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= 655 655 655 655 655 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1071.77884230833 -1071.77884231 1 1.067267982032e+03 -6.444200553856e+03 2.332882162769e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414691044 LenY= 1414253462 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. PT821.500S 2024-10-10T13:10:20.000 -19.17788 -19.12811 -19.12135 -19.11921 -14.38112 -14.36767 -10.32594 -10.31241 -10.30950 -10.27679 -10.24295 -10.22975 -10.19919 -10.18717 -10.18702 -10.18332 -10.17646 -10.17544 -10.16094 -10.15731 -10.15594 -10.15576 -10.15509 -1.12272 -1.09507 -1.06983 -1.03454 -0.99900 -0.94462 -0.88434 -0.81054 -0.80581 -0.76636 -0.74909 -0.73485 -0.72041 -0.69730 -0.68771 -0.68588 -0.65149 -0.64168 -0.60090 -0.56729 -0.55558 -0.54847 -0.53712 -0.53548 -0.51772 -0.50110 -0.49829 -0.49403 -0.48252 -0.47704 -0.47152 -0.46646 -0.45675 -0.45218 -0.44493 -0.43747 -0.43138 -0.42950 -0.42487 -0.42168 -0.41011 -0.40177 -0.39779 -0.38869 -0.37945 -0.37876 -0.37734 -0.36785 -0.36280 -0.35164 -0.33606 -0.32835 -0.32036 -0.31263 -0.30769 -0.30235 -0.29512 -0.29078 -0.28775 -0.27947 -0.27202 -0.22714 -0.02899 -0.01761 -0.00061 0.00490 0.00898 0.01310 0.01694 0.01733 0.02477 0.02578 0.02971 0.03285 0.03926 0.04071 0.04550 0.04733 0.05063 0.05308 0.05626 0.05891 0.06300 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0.50050 0.51775 0.52690 0.53005 0.53446 0.54380 0.54709 0.55555 0.55747 0.56543 0.57543 0.57994 0.58620 0.58789 0.59546 0.60411 0.61223 0.61731 0.62448 0.62513 0.62913 0.63988 0.64114 0.64791 0.65381 0.66018 0.66272 0.66637 0.67450 0.67539 0.67923 0.68313 0.68559 0.69028 0.69190 0.69747 0.70060 0.70361 0.70602 0.71026 0.71204 0.71750 0.72491 0.72938 0.73088 0.73310 0.73910 0.74364 0.74705 0.74963 0.75327 0.75775 0.76237 0.77135 0.77165 0.77518 0.78954 0.79105 0.79312 0.80712 0.80803 0.82151 0.83935 0.84341 0.85467 0.86394 0.87676 0.88046 0.88456 0.89077 0.90481 0.92125 0.92637 0.93201 0.94061 0.94609 0.95451 0.96441 0.98562 0.99461 0.99946 1.00292 1.01760 1.03592 1.04352 1.04762 1.05209 1.06393 1.08152 1.09375 1.09528 1.10075 1.10695 1.11922 1.13124 1.13719 1.14746 1.15330 1.15746 1.17889 1.18356 1.19488 1.19700 1.20751 1.21578 1.22913 1.23603 1.23929 1.25091 1.25559 1.26289 1.27002 1.28330 1.30056 1.30389 1.30936 1.31324 1.33654 1.34425 1.35408 1.36734 1.37701 1.38822 1.39372 1.40309 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2.54411 2.55138 2.55716 2.55995 2.56140 2.57177 2.58456 2.58510 2.60070 2.60833 2.61847 2.64116 2.64309 2.64533 2.64986 2.66374 2.67391 2.68553 2.69324 2.70202 2.71048 2.72747 2.73309 2.74856 2.75060 2.76676 2.76835 2.77676 2.78428 2.79056 2.81391 2.82171 2.82853 2.84068 2.85827 2.86084 2.86816 2.87782 2.87815 2.88969 2.89776 2.90905 2.91293 2.91732 2.92130 2.93054 2.94934 2.95929 2.97017 2.97303 2.97812 2.99633 3.01005 3.01080 3.01974 3.03452 3.04862 3.05861 3.07699 3.07903 3.09963 3.10986 3.13356 3.16046 3.17238 3.17397 3.20805 3.21920 3.23701 3.25626 3.27088 3.30664 3.33686 3.34926 3.36202 3.36374 3.37738 3.41436 3.45638 3.47778 3.50792 3.53817 3.54154 3.54641 3.57955 3.59326 3.63873 3.66203 3.68451 3.69768 3.71160 3.76648 3.76799 3.76995 3.80860 3.82958 3.83443 3.83896 3.84230 3.84452 3.84514 3.85498 3.85874 3.91176 3.92839 3.96766 4.01368 4.06132 4.09344 4.11942 4.13711 4.16317 4.16721 4.28045 4.31555 4.40446 4.56104 4.59744 4.69170 4.89884 4.94527 5.07631 5.08475 5.10311 5.10704 5.13193 5.22322 5.29632 5.34617 5.40645 5.66167 5.76227 5.84140 5.89827 23.56637 23.69683 23.80567 23.83267 23.86062 23.86494 23.87130 23.89751 23.90054 23.91152 23.94111 23.98088 23.99551 24.00776 24.01849 24.25047 25.12671 35.49721 35.59799 49.92085 50.00065 50.02941 50.06244 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 O O O O N N 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 -0.003812 -0.316679 -0.413661 -0.443733 0.028347 0.083013 0.277260 0.750618 -0.406136 -0.563760 -0.670070 -0.222638 -0.233394 0.148822 -0.651036 -0.761543 -0.027824 0.293010 0.095403 -0.357612 -0.780987 1.307882 -1.106360 0.169369 0.190423 0.158962 0.148786 0.163485 0.164744 0.155636 0.163253 0.130829 0.156766 0.148299 0.157362 0.160115 0.161575 0.150428 0.228446 0.219151 0.229677 0.244327 0.229866 0.236156 0.207235 -0.00000 1.3946 3.7608 -0.5392 4.0471 -104.5046 -139.7810 -147.1754 2.0061 -6.2985 -14.7511 25.9824 -9.2940 -16.6884 2.0061 -6.2985 -14.7511 100.0518 10.1015 -6.9009 -3.9673 0.2635 -30.4574 -23.0501 8.5435 28.8213 -26.5677 -8151.2146 -2131.4975 -1123.8924 70.4640 -37.8304 -13.1019 -163.0862 -40.7178 -36.3932 -1976.5548 -1735.0583 -559.4474 -3.7277 85.9088 -5.5573 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ20 APULGAR 2024-10-10T00:00:00.000 0 Wavefunction Imiprothrin_RRCONF16 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1071.7788423 RMSD=2.010e-09 Dipole=0.180281,-0.3847906,-1.5345167 Quadrupole=16.3731686,-9.2580917,-7.1150769,2.4642418,-10.3664491,10.7754443 PG=C01 [X(C17H22N2O4)] 0 0.2619107918 1.6531893352 1.1018464457 0 0.0937709296 -0.5309092061 1.6538234717 0 3.2286664258 -0.7912012927 1.9115356897 0 2.1291590721 2.385146119 -1.2230459203 0 2.476782031 0.9675855383 0.598335586 0 3.4418007546 0.4754873683 -1.3525559263 0 -2.0260439816 -0.348141012 -0.7090174007 0 -2.7153730537 -0.5776708344 0.6170715794 0 -1.7054399725 0.5623658587 0.4906189539 0 -2.769272538 0.3090650576 -1.8562510049 0 -1.0020220673 -1.3675659106 -1.1701159931 0 -4.1416253173 -0.2596631671 0.8552997433 0 -0.396282467 0.4599555946 1.15319117 0 -5.0240142522 -0.9891925708 1.556545792 0 -6.4526340676 -0.5319039794 1.7123050999 0 -4.7156211659 -2.2944391029 2.2424539803 0 1.6325380663 1.6725535906 1.5327201969 0 3.1423631329 -0.2182536801 0.8463228031 0 2.6349315702 1.3845267516 -0.7450476426 0 3.7560591235 -0.6396534598 -0.472723044 0 3.6037516534 0.4143189545 -2.7998715742 0 2.6214661423 -0.4672503116 -3.4387174127 0 1.8029565291 -1.1978041314 -3.9311795783 0 -2.3193300506 -1.4262661482 1.1627865225 0 -2.0909045442 1.5715469434 0.4131565868 0 -3.3591611224 -0.4374686909 -2.3989687873 0 -3.4455673048 1.0988327727 -1.5258407499 0 -2.056170799 0.7503868982 -2.5597756206 0 -0.2375528786 -0.8927615441 -1.7941407514 0 -0.5032350347 -1.865989851 -0.3384712621 0 -1.4981378788 -2.1339752955 -1.7748380887 0 -4.4978016208 0.6653859757 0.4087818101 0 -6.7065441432 -0.4054975053 2.7720663201 0 -6.6421769775 0.4147346114 1.2002168108 0 -7.1466107492 -1.2824755753 1.3140777917 0 -4.936963477 -2.2213745079 3.3141412636 0 -5.358210696 -3.0906397432 1.8471271898 0 -3.6793036137 -2.6149846974 2.1337857617 0 1.896835065 2.7264298986 1.5604942996 0 1.7488959525 1.2104430183 2.5113643973 0 4.8320034246 -0.7951777329 -0.366575417 0 3.2886473053 -1.5718884457 -0.8077281025 0 4.6174281537 0.0716010621 -3.021838989 0 3.5081684888 1.428738184 -3.1920759543 0 1.0765092468 -1.8411593265 -4.3735001258 Gaussian 16 10-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C17H22N2O4)] 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 0 296.1928999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;6;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2619,1.6532,1.1018;.0938,-.5309,1.6538;3.2287,-.7912,1.9115;2.1292,2.3851,-1.223;2.4768,.9676,.5983;3.4418,.4755,-1.3526;-2.026,-.3481,-.709;-2.7154,-.5777,.6171;-1.7054,.5624,.4906;-2.7693,.3091,-1.8563;-1.002,-1.3676,-1.1701;-4.1416,-.2597,.8553;-.3963,.46,1.1532;-5.024,-.9892,1.5565;-6.4526,-.5319,1.7123;-4.7156,-2.2944,2.2425;1.6325,1.6726,1.5327;3.1424,-.2183,.8463;2.6349,1.3845,-.745;3.7561,-.6397,-.4727;3.6038,.4143,-2.7999;2.6215,-.4672,-3.4387;1.803,-1.1978,-3.9312;-2.3193,-1.4263,1.1628;-2.0909,1.5715,.4132;-3.3592,-.4375,-2.399;-3.4456,1.0988,-1.5258;-2.0562,.7504,-2.5598;-.2376,-.8928,-1.7941;-.5032,-1.866,-.3385;-1.4981,-2.134,-1.7748;-4.4978,.6654,.4088;-6.7065,-.4055,2.7721;-6.6422,.4147,1.2002;-7.1466,-1.2825,1.3141;-4.937,-2.2214,3.3141;-5.3582,-3.0906,1.8471;-3.6793,-2.615,2.1338;1.8968,2.7264,1.5605;1.7489,1.2104,2.5114;4.832,-.7952,-.3666;3.2886,-1.5719,-.8077;4.6174,.0716,-3.0218;3.5082,1.4287,-3.1921;1.0765,-1.8412,-4.3735; 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 Imiprothrin_RR CONF16 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 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 661 A 638 A 638 1004 661 85 85 1972.3149480273 45 45 45 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 -0.0480696990 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.259034 0.000000 3.928394 3.156222 0.000000 3.070424 4.574119 4.596053 0.000000 2.372600 3.006374 2.320163 2.334042 0.000000 4.186021 4.610906 3.507737 2.320904 2.231457 0.000000 3.538261 3.179628 5.888598 5.000080 4.869882 5.566851 0.000000 3.751795 2.994717 6.087104 5.969406 5.417254 6.549761 1.512075 0.000000 2.331086 2.405297 5.310043 4.578572 4.203188 5.467991 1.539785 1.528280 0.000000 4.443544 4.606864 7.168129 5.357769 5.829214 6.233686 1.516725 2.628028 2.589150 0.000000 3.985511 3.142513 5.265691 4.887734 4.547794 4.814321 1.516727 2.598758 2.641491 2.530819 0.000000 4.807382 4.318541 7.464541 7.115987 6.736133 7.932429 2.632603 1.480566 2.596868 3.091814 3.897033 0.000000 1.363694 1.213507 3.909058 3.966197 2.969857 4.583655 2.603260 2.596589 1.470844 3.835439 3.017368 3.825465 0.000000 5.927051 5.139184 8.262685 8.383328 7.810832 9.070732 3.812027 2.526220 3.815294 4.291447 4.873835 1.342598 4.866069 0.000000 7.087482 6.546666 9.686821 9.527468 9.122712 10.407115 5.048888 3.894708 5.022529 5.197016 6.222206 2.479785 6.162450 1.508088 0.000000 6.454501 5.156237 8.092029 8.986614 8.066883 9.334887 4.442194 3.096797 4.504603 5.231242 5.127918 2.528632 5.237353 1.506401 2.530771 0.000000 1.436888 2.690301 2.959935 2.889406 1.443192 3.609878 4.742765 4.980588 3.668868 5.720154 4.846499 6.126445 2.393856 7.169041 8.382237 7.519300 0.000000 3.444502 3.169184 1.212599 3.476573 1.382285 2.325082 5.398925 5.873228 4.923118 6.521457 4.750039 7.284112 3.616096 8.233376 9.639101 8.246675 2.515127 0.000000 3.019011 3.985094 3.484788 1.218822 1.415461 1.358844 4.972739 5.859296 4.587117 5.621104 4.580625 7.154453 3.694104 8.342142 9.607036 8.745889 2.505190 2.314919 0.000000 4.466035 4.236317 2.446589 3.515565 2.316664 1.454786 5.794267 6.562845 5.674579 6.737520 4.863697 8.017572 4.592894 9.018304 10.440468 9.048750 3.725244 1.514623 2.329891 0.000000 5.284515 5.748810 4.877635 2.923177 3.622703 1.457632 6.053727 7.251957 6.247941 6.443364 5.200420 8.591007 5.623972 9.766604 11.062819 10.098237 4.923433 3.729311 2.470267 2.559233 0.000000 5.538997 5.685707 5.394334 3.645234 4.286897 2.431825 5.391178 6.703989 5.934805 5.671590 4.368843 8.013806 5.572445 9.147593 10.434391 9.457652 5.501993 4.323760 3.268810 3.180275 1.466347 0.000000 5.986179 5.878633 6.027877 4.503102 5.065517 3.483535 5.075973 6.440998 5.912643 5.242257 3.939568 7.689509 5.782356 8.761631 10.022331 9.044789 6.174318 5.057475 4.184740 4.010868 2.668644 1.202575 0.000000 4.018652 2.620274 5.634199 6.325197 5.389974 6.567666 2.179913 1.083868 2.187082 3.511184 2.679772 2.185468 2.693703 2.767923 4.264511 2.767963 5.035553 5.602637 6.007087 6.340663 7.360252 6.819459 6.556976 0.000000 2.452896 3.276032 6.010454 4.598700 4.611163 5.910154 2.224564 2.247372 1.083065 2.684074 3.511524 2.784650 2.157552 4.058061 5.013679 5.018099 3.889428 5.547802 4.869285 6.313571 6.640168 6.418728 6.457919 3.098549 0.000000 5.453322 5.325091 7.880676 6.282643 6.709415 6.941293 2.154325 3.087170 3.476231 1.095365 2.816250 3.351735 4.711885 4.326919 5.145976 5.179877 6.695329 7.269786 6.479527 7.374121 7.026266 6.070409 5.438128 3.839931 3.681395 0.000000 4.577930 5.029238 7.741652 5.729211 6.293137 6.917689 2.185402 2.817077 2.716974 1.090999 3.490068 2.828398 4.108955 4.043816 4.710344 5.227559 5.955762 7.124795 6.137078 7.482968 7.196153 6.551382 6.213469 3.856585 2.412111 1.769192 0.000000 4.426740 4.900856 7.092152 4.687885 5.528879 5.635658 2.152435 3.505801 3.076243 1.094635 2.743740 4.126992 4.077463 5.364544 6.262893 6.277344 5.586187 6.290034 5.069695 6.330088 5.674972 4.912786 4.535313 4.320248 3.084451 1.770492 1.766595 0.000000 3.888196 3.482696 5.075138 4.083155 4.068470 3.950284 2.161667 3.471717 3.080944 2.803186 1.095107 4.760476 3.246814 5.843510 7.145111 6.189660 4.598487 4.341756 3.812847 4.214160 4.180380 3.325610 2.970465 3.655385 3.792083 3.212094 3.785471 2.567782 0.000000 3.878735 2.471456 4.488295 5.077807 4.217494 4.698318 2.181769 2.732468 2.833655 3.488473 1.090343 4.152500 2.765234 4.979690 6.432792 4.958724 4.536978 4.172428 4.536436 4.434356 5.303361 4.618631 4.321174 2.396942 3.860349 3.800347 4.342504 3.767125 1.771083 0.000000 5.071065 4.106058 6.142888 5.821015 5.572398 5.602732 2.145661 3.102415 3.527822 2.755151 1.095081 4.173571 4.063978 4.984019 6.266884 5.149425 5.935548 5.663455 5.524725 5.615611 5.794288 4.745272 4.052586 3.131269 4.343914 2.594433 3.782265 3.040900 1.769197 1.767710 0.000000 4.910291 4.905486 8.004888 7.038256 6.983700 8.134842 2.895911 2.183031 2.795460 2.871437 4.341231 1.087178 4.173584 2.081320 2.637053 3.488605 6.313374 7.703530 7.261155 8.402761 8.717434 8.171297 7.874408 3.112759 2.571828 3.224322 2.244513 3.844622 5.042857 4.787777 4.647860 0.000000 7.455682 6.892785 9.979864 10.090504 9.536453 10.989884 5.833379 4.539063 5.581470 6.118335 7.000568 3.205319 6.571847 2.156176 1.097061 2.795061 8.683005 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3.480306 5.558958 6.189621 6.055862 7.185627 7.067122 5.755504 6.142546 4.119146 2.592811 3.784904 3.124792 0.000000 7.392234 6.026084 8.889658 9.770921 8.911553 10.019752 5.015826 3.848719 5.341095 5.654697 5.572174 3.237009 6.140766 2.147604 2.786228 1.096877 8.465071 9.028398 9.520337 9.719000 10.686258 9.924594 9.394359 3.531750 5.870907 5.391182 5.708485 6.713996 6.656624 5.463277 5.379034 4.113012 3.143804 3.788761 2.598456 1.756474 0.000000 5.900456 4.337030 7.148121 8.367070 7.286275 8.509743 3.994168 2.716658 4.085547 5.029773 4.431665 2.719523 4.603808 2.187385 3.494028 1.090189 6.852731 7.344183 8.009578 8.122835 9.303792 8.681316 8.297432 2.050712 4.796939 5.038842 5.219190 5.999150 5.499119 4.093954 4.501799 3.795578 3.801766 4.339282 3.803909 1.769146 1.768375 0.000000 2.008776 3.724246 3.777663 2.813991 2.087013 3.992433 5.476555 5.751486 4.336380 6.268202 5.711428 6.773260 3.249798 7.855191 8.964007 8.330593 1.086867 3.276056 2.767854 4.349851 5.222280 5.976354 6.750327 5.931198 4.307227 7.301582 6.380893 6.042154 5.376591 5.518761 6.802486 6.816577 9.235530 8.853726 9.895249 8.617241 9.303556 7.742913 0.000000 2.096161 2.550906 2.560487 3.933236 2.061183 4.282052 5.200982 5.168694 4.054116 6.348417 5.269438 6.293012 2.647576 7.184872 8.422551 7.358430 1.088499 2.599094 3.379287 4.044297 5.681860 6.243357 6.878150 5.032033 4.390551 7.274561 6.579812 6.356622 5.187179 4.760052 6.332448 6.613560 8.612415 8.530086 9.315481 7.557945 8.333756 6.651452 1.795621 0.000000 5.388554 5.157780 2.785767 4.260677 3.096039 2.125891 6.881128 7.614313 6.731707 7.824186 5.916854 9.072253 5.587488 10.043760 11.477548 10.010592 4.464706 2.158436 3.117928 1.092296 2.982015 3.798956 4.695065 7.340217 7.357719 8.447115 8.570260 7.392283 5.267624 5.441709 6.621652 9.475214 11.964155 11.643691 12.105753 10.536338 10.677551 9.055708 4.972980 4.670182 0.000000 4.817545 4.165346 2.829747 4.144276 3.014145 2.124157 5.454654 6.250343 5.584054 6.429291 4.310791 7.726354 4.642446 8.661967 10.115567 8.596162 4.329758 2.142338 3.028476 1.095338 2.830715 2.930437 3.478960 5.945885 6.349120 6.929092 7.279978 6.085205 3.724018 3.832110 4.915746 8.192318 10.680789 10.324717 10.652719 9.223465 9.171860 7.634978 5.101094 4.596583 1.783212 0.000000 6.202962 6.533629 5.197237 3.844428 4.300095 2.081281 7.047060 8.211772 7.249612 7.481867 6.089195 9.584517 6.535977 10.725871 12.054983 10.973456 5.675969 4.150001 3.292088 2.783133 1.092824 2.109031 3.218624 8.238526 7.684449 8.017050 8.264691 6.723926 5.099812 6.097205 6.619647 9.757518 12.729073 12.030054 12.610563 11.691398 11.542096 10.130842 5.953782 6.335754 2.801388 3.060883 0.000000 5.387610 6.243482 5.572531 2.587173 3.955204 2.072903 6.320632 7.567546 6.441627 6.514934 5.678861 8.817669 5.921539 10.059520 11.274514 10.536929 5.089316 4.376649 2.598547 3.425576 1.091791 2.107569 3.217568 7.815089 6.660909 7.160444 7.158185 5.641085 4.623204 5.923652 6.305917 8.811608 11.969786 11.106302 11.881937 11.268294 11.154866 9.817141 5.183370 5.972598 3.831683 3.838888 1.761039 0.000000 6.546256 6.245891 6.725761 5.375415 5.879538 4.481915 5.028258 6.393792 6.097198 5.074450 3.847889 7.554496 6.165108 8.550303 9.769298 8.804833 6.894838 5.843640 5.098961 4.882588 3.735029 2.268995 1.066433 6.508020 6.677661 5.054136 6.099336 4.451898 3.046196 4.333320 3.669822 7.760537 10.662840 9.784349 10.014009 9.767612 9.036760 8.096995 7.533133 7.560803 5.590461 4.204853 4.245438 4.242754 0.000000 C17H22N2O4 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 0 296.1928999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;6;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2628,-1.4643,1.4171;-.3671,-1.5663,-.75;2.496,-2.5703,-1.6197;2.7955,.1399,2.0801;2.4069,-1.4346,.4015;3.8019,.2583,-.0079;-1.6844,1.1922,.1246;-2.7456,.1482,-.1403;-1.5878,-.1888,.7986;-1.9709,2.3594,1.0499;-.7299,1.5451,-1;-4.1197,.2323,.4044;-.5478,-1.1369,.3705;-5.2597,-.0813,-.2319;-6.5928,.0576,.4595;-5.3488,-.5857,-1.6485;1.444,-2.2289,1.1258;2.7973,-1.635,-.9093;2.9961,-.2704,.9501;3.691,-.4651,-1.2653;4.3552,1.6034,.0875;3.4769,2.616,-.5069;2.7343,3.4212,-1.0033;-2.6462,-.3248,-1.1105;-1.7861,-.1917,1.8633;-2.4847,3.1565,.5018;-2.5918,2.0815,1.9028;-1.0324,2.7687,1.4371;.2397,1.8598,-.5999;-.5634,.7131,-1.6847;-1.1402,2.3806,-1.577;-4.1983,.5874,1.4289;-7.1145,-.9068,.4943;-6.4916,.4286,1.4824;-7.2467,.7447,-.0917;-5.8507,-1.5606,-1.6732;-5.9614,.0934,-2.254;-4.3814,-.6925,-2.1397;1.8387,-2.5063,2.0998;1.2116,-3.1089,.5288;4.6591,-.815,-1.6305;3.2079,.1354,-2.0436;5.3299,1.614,-.4066;4.5214,1.8245,1.1436;2.0774,4.1399,-1.4384; 0.4535771 0.1369624 0.1229201 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= 638 RedAO= T EigKep= 1.75D-06 NBF= 638 NBsUse= 638 1.00D-06 EigRej= -1.00D+00 NBFU= 638 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= 655 655 655 655 655 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1071.77884230833 -1071.77884231 1 1.067267982032e+03 -6.444200553856e+03 2.332882162769e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414691044 LenY= 1414253462 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.9693 249.50 0.1088 0.000 85 86 0.22821 85 87 0.66197 -1071.59622216 2 Singlet-A 4.9876 248.59 0.0031 0.000 85 86 0.66868 85 87 -0.22612 3 Singlet-A 5.4779 226.34 0.0008 0.000 77 86 0.11472 79 86 0.21204 81 86 -0.13451 82 86 0.61121 84 86 -0.14204 4 Singlet-A 5.5848 222.00 0.0076 0.000 85 88 -0.41658 85 89 -0.28471 85 90 0.44548 85 91 0.11376 85 92 -0.15592 5 Singlet-A 5.7423 215.92 0.0276 0.000 80 87 0.49748 81 87 0.14930 83 87 -0.34178 84 86 0.10047 84 87 0.24497 6 Singlet-A 5.7898 214.14 0.0627 0.000 82 86 0.10193 83 86 0.14201 84 86 0.66590 7 Singlet-A 5.8411 212.26 0.0103 0.000 85 88 0.55196 85 89 -0.30801 85 90 0.22541 85 91 0.10233 85 92 -0.15987 8 Singlet-A 5.9127 209.69 0.0176 0.000 85 89 0.54072 85 90 0.39173 85 92 -0.12540 85 94 -0.10028 9 Singlet-A 6.0245 205.80 0.3218 0.000 85 89 0.15171 85 91 0.64411 85 99 0.10414 10 Singlet-A 6.1090 202.95 0.0019 0.000 85 90 0.17987 85 92 0.48285 85 93 -0.28036 85 95 0.31427 85 96 -0.15651 85 97 0.11917 PT39473.200S 2024-10-10T14:32:54.000 -19.17788 -19.12811 -19.12135 -19.11921 -14.38112 -14.36767 -10.32594 -10.31241 -10.30950 -10.27679 -10.24295 -10.22975 -10.19919 -10.18717 -10.18702 -10.18332 -10.17646 -10.17544 -10.16094 -10.15731 -10.15594 -10.15576 -10.15509 -1.12272 -1.09507 -1.06983 -1.03454 -0.99900 -0.94462 -0.88434 -0.81054 -0.80581 -0.76636 -0.74909 -0.73485 -0.72041 -0.69730 -0.68771 -0.68588 -0.65149 -0.64168 -0.60090 -0.56729 -0.55558 -0.54847 -0.53712 -0.53548 -0.51772 -0.50110 -0.49829 -0.49403 -0.48252 -0.47704 -0.47152 -0.46646 -0.45675 -0.45218 -0.44493 -0.43747 -0.43138 -0.42950 -0.42487 -0.42168 -0.41011 -0.40177 -0.39779 -0.38869 -0.37945 -0.37876 -0.37734 -0.36785 -0.36280 -0.35164 -0.33606 -0.32835 -0.32036 -0.31263 -0.30769 -0.30235 -0.29512 -0.29078 -0.28775 -0.27947 -0.27202 -0.22714 -0.02899 -0.01761 -0.00061 0.00490 0.00898 0.01310 0.01694 0.01733 0.02477 0.02578 0.02971 0.03285 0.03926 0.04071 0.04550 0.04733 0.05063 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1.37701 1.38822 1.39372 1.40309 1.40788 1.41478 1.42110 1.42541 1.43713 1.44492 1.45928 1.46712 1.47112 1.47540 1.47904 1.48193 1.49378 1.50209 1.51025 1.51785 1.51918 1.54050 1.54791 1.55535 1.56653 1.57449 1.57996 1.58819 1.59432 1.59650 1.60335 1.60629 1.61452 1.61658 1.62734 1.63346 1.64587 1.64882 1.64996 1.66057 1.66706 1.67476 1.67716 1.69216 1.70194 1.70495 1.71060 1.71163 1.71702 1.72421 1.73528 1.73785 1.74345 1.75558 1.76070 1.77390 1.77611 1.78397 1.78631 1.79477 1.80261 1.80962 1.81970 1.82455 1.83730 1.84400 1.84908 1.86048 1.87775 1.88622 1.89010 1.89921 1.90219 1.91869 1.92502 1.92979 1.96491 1.96827 1.97507 1.97998 1.98712 2.00976 2.01014 2.02575 2.03009 2.03817 2.05175 2.05918 2.06566 2.07497 2.10115 2.10312 2.11436 2.12323 2.13936 2.15191 2.16029 2.17152 2.17805 2.18596 2.20116 2.20265 2.21984 2.23330 2.23772 2.27168 2.28977 2.31801 2.33009 2.34946 2.36459 2.37390 2.38480 2.39908 2.42264 2.42527 2.43835 2.44715 2.45163 2.45954 2.47005 2.48483 2.49021 2.51069 2.51615 2.52834 2.53095 2.53321 2.53967 2.54411 2.55138 2.55716 2.55995 2.56140 2.57177 2.58456 2.58510 2.60070 2.60833 2.61847 2.64116 2.64309 2.64533 2.64986 2.66374 2.67391 2.68553 2.69324 2.70202 2.71048 2.72747 2.73309 2.74856 2.75060 2.76676 2.76835 2.77676 2.78428 2.79056 2.81391 2.82171 2.82853 2.84068 2.85827 2.86084 2.86816 2.87782 2.87815 2.88969 2.89776 2.90905 2.91293 2.91732 2.92130 2.93054 2.94934 2.95929 2.97017 2.97303 2.97812 2.99633 3.01005 3.01080 3.01974 3.03452 3.04862 3.05861 3.07699 3.07903 3.09963 3.10986 3.13356 3.16046 3.17238 3.17397 3.20805 3.21920 3.23701 3.25626 3.27088 3.30664 3.33686 3.34926 3.36202 3.36374 3.37738 3.41436 3.45638 3.47778 3.50792 3.53817 3.54154 3.54641 3.57955 3.59326 3.63873 3.66203 3.68451 3.69768 3.71160 3.76648 3.76799 3.76995 3.80860 3.82958 3.83443 3.83896 3.84230 3.84452 3.84514 3.85498 3.85874 3.91176 3.92839 3.96766 4.01368 4.06132 4.09344 4.11942 4.13711 4.16317 4.16721 4.28045 4.31555 4.40446 4.56104 4.59744 4.69170 4.89884 4.94527 5.07631 5.08475 5.10311 5.10704 5.13193 5.22322 5.29632 5.34617 5.40645 5.66167 5.76227 5.84140 5.89827 23.56637 23.69683 23.80567 23.83267 23.86062 23.86494 23.87130 23.89751 23.90054 23.91152 23.94111 23.98088 23.99551 24.00776 24.01849 24.25047 25.12671 35.49721 35.59799 49.92085 50.00065 50.02941 50.06244 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 O O O O N N 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 -0.003812 -0.316679 -0.413661 -0.443733 0.028347 0.083013 0.277260 0.750618 -0.406136 -0.563760 -0.670070 -0.222638 -0.233394 0.148822 -0.651036 -0.761543 -0.027824 0.293010 0.095403 -0.357612 -0.780987 1.307882 -1.106360 0.169369 0.190423 0.158962 0.148786 0.163485 0.164744 0.155636 0.163253 0.130829 0.156766 0.148299 0.157362 0.160115 0.161575 0.150428 0.228446 0.219151 0.229677 0.244327 0.229866 0.236156 0.207235 -0.00000 1.3946 3.7608 -0.5392 4.0471 -104.5046 -139.7810 -147.1754 2.0061 -6.2985 -14.7511 25.9824 -9.2940 -16.6884 2.0061 -6.2985 -14.7511 100.0518 10.1015 -6.9009 -3.9673 0.2635 -30.4574 -23.0501 8.5435 28.8213 -26.5677 -8151.2146 -2131.4975 -1123.8924 70.4640 -37.8304 -13.1019 -163.0862 -40.7178 -36.3932 -1976.5548 -1735.0583 -559.4474 -3.7277 85.9088 -5.5573 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ20 APULGAR 2024-10-10T00:00:00.000 0 Electronic spectrum Imiprothrin_RR CONF16 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1071.7788423 RMSD=2.231e-09 PG=C01 [X(C17H22N2O4)] 0 0.2619107918 1.6531893352 1.1018464457 0 0.0937709296 -0.5309092061 1.6538234717 0 3.2286664258 -0.7912012927 1.9115356897 0 2.1291590721 2.385146119 -1.2230459203 0 2.476782031 0.9675855383 0.598335586 0 3.4418007546 0.4754873683 -1.3525559263 0 -2.0260439816 -0.348141012 -0.7090174007 0 -2.7153730537 -0.5776708344 0.6170715794 0 -1.7054399725 0.5623658587 0.4906189539 0 -2.769272538 0.3090650576 -1.8562510049 0 -1.0020220673 -1.3675659106 -1.1701159931 0 -4.1416253173 -0.2596631671 0.8552997433 0 -0.396282467 0.4599555946 1.15319117 0 -5.0240142522 -0.9891925708 1.556545792 0 -6.4526340676 -0.5319039794 1.7123050999 0 -4.7156211659 -2.2944391029 2.2424539803 0 1.6325380663 1.6725535906 1.5327201969 0 3.1423631329 -0.2182536801 0.8463228031 0 2.6349315702 1.3845267516 -0.7450476426 0 3.7560591235 -0.6396534598 -0.472723044 0 3.6037516534 0.4143189545 -2.7998715742 0 2.6214661423 -0.4672503116 -3.4387174127 0 1.8029565291 -1.1978041314 -3.9311795783 0 -2.3193300506 -1.4262661482 1.1627865225 0 -2.0909045442 1.5715469434 0.4131565868 0 -3.3591611224 -0.4374686909 -2.3989687873 0 -3.4455673048 1.0988327727 -1.5258407499 0 -2.056170799 0.7503868982 -2.5597756206 0 -0.2375528786 -0.8927615441 -1.7941407514 0 -0.5032350347 -1.865989851 -0.3384712621 0 -1.4981378788 -2.1339752955 -1.7748380887 0 -4.4978016208 0.6653859757 0.4087818101 0 -6.7065441432 -0.4054975053 2.7720663201 0 -6.6421769775 0.4147346114 1.2002168108 0 -7.1466107492 -1.2824755753 1.3140777917 0 -4.936963477 -2.2213745079 3.3141412636 0 -5.358210696 -3.0906397432 1.8471271898 0 -3.6793036137 -2.6149846974 2.1337857617 0 1.896835065 2.7264298986 1.5604942996 0 1.7488959525 1.2104430183 2.5113643973 0 4.8320034246 -0.7951777329 -0.366575417 0 3.2886473053 -1.5718884457 -0.8077281025 0 4.6174281537 0.0716010621 -3.021838989 0 3.5081684888 1.428738184 -3.1920759543 0 1.0765092468 -1.8411593265 -4.3735001258 Gaussian 16 10-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C17H22N2O4)] 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 0 296.1928999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;6;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2619,1.6532,1.1018;.0938,-.5309,1.6538;3.2287,-.7912,1.9115;2.1292,2.3851,-1.223;2.4768,.9676,.5983;3.4418,.4755,-1.3526;-2.026,-.3481,-.709;-2.7154,-.5777,.6171;-1.7054,.5624,.4906;-2.7693,.3091,-1.8563;-1.002,-1.3676,-1.1701;-4.1416,-.2597,.8553;-.3963,.46,1.1532;-5.024,-.9892,1.5565;-6.4526,-.5319,1.7123;-4.7156,-2.2944,2.2425;1.6325,1.6726,1.5327;3.1424,-.2183,.8463;2.6349,1.3845,-.745;3.7561,-.6397,-.4727;3.6038,.4143,-2.7999;2.6215,-.4672,-3.4387;1.803,-1.1978,-3.9312;-2.3193,-1.4263,1.1628;-2.0909,1.5715,.4132;-3.3592,-.4375,-2.399;-3.4456,1.0988,-1.5258;-2.0562,.7504,-2.5598;-.2376,-.8928,-1.7941;-.5032,-1.866,-.3385;-1.4981,-2.134,-1.7748;-4.4978,.6654,.4088;-6.7065,-.4055,2.7721;-6.6422,.4147,1.2002;-7.1466,-1.2825,1.3141;-4.937,-2.2214,3.3141;-5.3582,-3.0906,1.8471;-3.6793,-2.615,2.1338;1.8968,2.7264,1.5605;1.7489,1.2104,2.5114;4.832,-.7952,-.3666;3.2886,-1.5719,-.8077;4.6174,.0716,-3.0218;3.5082,1.4287,-3.1921;1.0765,-1.8412,-4.3735; 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 Imiprothrin_RR CONF16 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 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1233 A 1095 A 1095 1576 1233 85 85 1972.3149480273 45 45 45 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 -0.0480696990 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.259034 0.000000 3.928394 3.156222 0.000000 3.070424 4.574119 4.596053 0.000000 2.372600 3.006374 2.320163 2.334042 0.000000 4.186021 4.610906 3.507737 2.320904 2.231457 0.000000 3.538261 3.179628 5.888598 5.000080 4.869882 5.566851 0.000000 3.751795 2.994717 6.087104 5.969406 5.417254 6.549761 1.512075 0.000000 2.331086 2.405297 5.310043 4.578572 4.203188 5.467991 1.539785 1.528280 0.000000 4.443544 4.606864 7.168129 5.357769 5.829214 6.233686 1.516725 2.628028 2.589150 0.000000 3.985511 3.142513 5.265691 4.887734 4.547794 4.814321 1.516727 2.598758 2.641491 2.530819 0.000000 4.807382 4.318541 7.464541 7.115987 6.736133 7.932429 2.632603 1.480566 2.596868 3.091814 3.897033 0.000000 1.363694 1.213507 3.909058 3.966197 2.969857 4.583655 2.603260 2.596589 1.470844 3.835439 3.017368 3.825465 0.000000 5.927051 5.139184 8.262685 8.383328 7.810832 9.070732 3.812027 2.526220 3.815294 4.291447 4.873835 1.342598 4.866069 0.000000 7.087482 6.546666 9.686821 9.527468 9.122712 10.407115 5.048888 3.894708 5.022529 5.197016 6.222206 2.479785 6.162450 1.508088 0.000000 6.454501 5.156237 8.092029 8.986614 8.066883 9.334887 4.442194 3.096797 4.504603 5.231242 5.127918 2.528632 5.237353 1.506401 2.530771 0.000000 1.436888 2.690301 2.959935 2.889406 1.443192 3.609878 4.742765 4.980588 3.668868 5.720154 4.846499 6.126445 2.393856 7.169041 8.382237 7.519300 0.000000 3.444502 3.169184 1.212599 3.476573 1.382285 2.325082 5.398925 5.873228 4.923118 6.521457 4.750039 7.284112 3.616096 8.233376 9.639101 8.246675 2.515127 0.000000 3.019011 3.985094 3.484788 1.218822 1.415461 1.358844 4.972739 5.859296 4.587117 5.621104 4.580625 7.154453 3.694104 8.342142 9.607036 8.745889 2.505190 2.314919 0.000000 4.466035 4.236317 2.446589 3.515565 2.316664 1.454786 5.794267 6.562845 5.674579 6.737520 4.863697 8.017572 4.592894 9.018304 10.440468 9.048750 3.725244 1.514623 2.329891 0.000000 5.284515 5.748810 4.877635 2.923177 3.622703 1.457632 6.053727 7.251957 6.247941 6.443364 5.200420 8.591007 5.623972 9.766604 11.062819 10.098237 4.923433 3.729311 2.470267 2.559233 0.000000 5.538997 5.685707 5.394334 3.645234 4.286897 2.431825 5.391178 6.703989 5.934805 5.671590 4.368843 8.013806 5.572445 9.147593 10.434391 9.457652 5.501993 4.323760 3.268810 3.180275 1.466347 0.000000 5.986179 5.878633 6.027877 4.503102 5.065517 3.483535 5.075973 6.440998 5.912643 5.242257 3.939568 7.689509 5.782356 8.761631 10.022331 9.044789 6.174318 5.057475 4.184740 4.010868 2.668644 1.202575 0.000000 4.018652 2.620274 5.634199 6.325197 5.389974 6.567666 2.179913 1.083868 2.187082 3.511184 2.679772 2.185468 2.693703 2.767923 4.264511 2.767963 5.035553 5.602637 6.007087 6.340663 7.360252 6.819459 6.556976 0.000000 2.452896 3.276032 6.010454 4.598700 4.611163 5.910154 2.224564 2.247372 1.083065 2.684074 3.511524 2.784650 2.157552 4.058061 5.013679 5.018099 3.889428 5.547802 4.869285 6.313571 6.640168 6.418728 6.457919 3.098549 0.000000 5.453322 5.325091 7.880676 6.282643 6.709415 6.941293 2.154325 3.087170 3.476231 1.095365 2.816250 3.351735 4.711885 4.326919 5.145976 5.179877 6.695329 7.269786 6.479527 7.374121 7.026266 6.070409 5.438128 3.839931 3.681395 0.000000 4.577930 5.029238 7.741652 5.729211 6.293137 6.917689 2.185402 2.817077 2.716974 1.090999 3.490068 2.828398 4.108955 4.043816 4.710344 5.227559 5.955762 7.124795 6.137078 7.482968 7.196153 6.551382 6.213469 3.856585 2.412111 1.769192 0.000000 4.426740 4.900856 7.092152 4.687885 5.528879 5.635658 2.152435 3.505801 3.076243 1.094635 2.743740 4.126992 4.077463 5.364544 6.262893 6.277344 5.586187 6.290034 5.069695 6.330088 5.674972 4.912786 4.535313 4.320248 3.084451 1.770492 1.766595 0.000000 3.888196 3.482696 5.075138 4.083155 4.068470 3.950284 2.161667 3.471717 3.080944 2.803186 1.095107 4.760476 3.246814 5.843510 7.145111 6.189660 4.598487 4.341756 3.812847 4.214160 4.180380 3.325610 2.970465 3.655385 3.792083 3.212094 3.785471 2.567782 0.000000 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11.154866 9.817141 5.183370 5.972598 3.831683 3.838888 1.761039 0.000000 6.546256 6.245891 6.725761 5.375415 5.879538 4.481915 5.028258 6.393792 6.097198 5.074450 3.847889 7.554496 6.165108 8.550303 9.769298 8.804833 6.894838 5.843640 5.098961 4.882588 3.735029 2.268995 1.066433 6.508020 6.677661 5.054136 6.099336 4.451898 3.046196 4.333320 3.669822 7.760537 10.662840 9.784349 10.014009 9.767612 9.036760 8.096995 7.533133 7.560803 5.590461 4.204853 4.245438 4.242754 0.000000 C17H22N2O4 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 0 296.1928999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;6;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2628,-1.4643,1.4171;-.3671,-1.5663,-.75;2.496,-2.5703,-1.6197;2.7955,.1399,2.0801;2.4069,-1.4346,.4015;3.8019,.2583,-.0079;-1.6844,1.1922,.1246;-2.7456,.1482,-.1403;-1.5878,-.1888,.7986;-1.9709,2.3594,1.0499;-.7299,1.5451,-1;-4.1197,.2323,.4044;-.5478,-1.1369,.3705;-5.2597,-.0813,-.2319;-6.5928,.0576,.4595;-5.3488,-.5857,-1.6485;1.444,-2.2289,1.1258;2.7973,-1.635,-.9093;2.9961,-.2704,.9501;3.691,-.4651,-1.2653;4.3552,1.6034,.0875;3.4769,2.616,-.5069;2.7343,3.4212,-1.0033;-2.6462,-.3248,-1.1105;-1.7861,-.1917,1.8633;-2.4847,3.1565,.5018;-2.5918,2.0815,1.9028;-1.0324,2.7687,1.4371;.2397,1.8598,-.5999;-.5634,.7131,-1.6847;-1.1402,2.3806,-1.577;-4.1983,.5874,1.4289;-7.1145,-.9068,.4943;-6.4916,.4286,1.4824;-7.2467,.7447,-.0917;-5.8507,-1.5606,-1.6732;-5.9614,.0934,-2.254;-4.3814,-.6925,-2.1397;1.8387,-2.5063,2.0998;1.2116,-3.1089,.5288;4.6591,-.815,-1.6305;3.2079,.1354,-2.0436;5.3299,1.614,-.4066;4.5214,1.8245,1.1436;2.0774,4.1399,-1.4384; 0.4535771 0.1369624 0.1229201 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= 1095 RedAO= T EigKep= 1.05D-06 NBF= 1095 NBsUse= 1095 1.00D-06 EigRej= -1.00D+00 NBFU= 1095 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= 1212 1212 1212 1212 1212 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1071.78477062243 -1071.85074227516 -0.065971652738 -1071.85074538619 -0.000003111024 -1071.85101746397 -0.000272077783 -1071.85106950764 -0.000052043669 -1071.85107370851 -0.000004200871 -1071.85107398169 -0.000000273178 -1071.85107401060 -0.000000028914 -1071.85107401286 -0.000000002253 -1071.85107401315 -0.000000000291 -1071.85107401326 -0.000000000110 -1071.85107401 11 1.066945687111e+03 -6.444251744342e+03 2.333183416471e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412515752 LenY= 1410994230 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. 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0.94356 0.95100 0.95577 0.96123 0.97050 0.97957 0.98010 0.98869 0.99073 0.99445 1.00356 1.00661 1.01495 1.01844 1.02523 1.02772 1.02874 1.04145 1.04275 1.04550 1.04658 1.05160 1.05538 1.05910 1.06100 1.07104 1.07664 1.07947 1.08378 1.09011 1.09570 1.09953 1.10341 1.11100 1.11140 1.11728 1.12234 1.12595 1.13396 1.13697 1.14559 1.14732 1.15289 1.15561 1.15808 1.16536 1.16833 1.17209 1.17567 1.18060 1.18680 1.19010 1.19205 1.19665 1.19975 1.20267 1.20564 1.20947 1.21617 1.22362 1.22964 1.23407 1.24314 1.24496 1.24607 1.25303 1.25702 1.26032 1.26451 1.27073 1.27118 1.27531 1.28002 1.28122 1.29327 1.29793 1.30231 1.30761 1.31050 1.31872 1.31961 1.32376 1.32907 1.33400 1.33927 1.34587 1.35089 1.35479 1.35729 1.36524 1.36678 1.37089 1.37274 1.38113 1.38507 1.39104 1.39199 1.39817 1.40112 1.40458 1.41060 1.41549 1.41995 1.42742 1.43053 1.43675 1.43769 1.43850 1.45147 1.45899 1.46045 1.46266 1.47068 1.47911 1.48125 1.48375 1.49197 1.49375 1.50536 1.50978 1.51252 1.51743 1.52350 1.52660 1.53325 1.54393 1.54522 1.55127 1.56597 1.56969 1.57299 1.58279 1.58598 1.59050 1.59283 1.59702 1.60788 1.61302 1.61626 1.62407 1.63048 1.63776 1.64217 1.65131 1.66457 1.67352 1.67535 1.67701 1.68666 1.69120 1.69833 1.70755 1.71151 1.71727 1.72367 1.72761 1.73478 1.75110 1.75596 1.76344 1.77082 1.77805 1.78426 1.79289 1.80363 1.80652 1.81106 1.81652 1.83597 1.84687 1.85074 1.85752 1.86202 1.87134 1.88098 1.88857 1.89338 1.90261 1.90916 1.90922 1.91516 1.92486 1.92867 1.93778 1.94689 1.95092 1.95209 1.95930 1.96100 1.97616 1.98289 1.98885 1.99612 2.00851 2.01718 2.02220 2.03274 2.03742 2.04329 2.05625 2.06626 2.08043 2.08934 2.09552 2.09841 2.11497 2.13303 2.14146 2.15445 2.16178 2.16689 2.17745 2.18298 2.18451 2.19636 2.20589 2.21273 2.22949 2.23136 2.24621 2.26102 2.26681 2.27747 2.27797 2.29290 2.30585 2.32216 2.33729 2.34459 2.34836 2.36067 2.36953 2.38189 2.39029 2.39362 2.40288 2.41651 2.42911 2.44650 2.45530 2.46340 2.46687 2.48272 2.50019 2.51100 2.52735 2.53867 2.54862 2.55841 2.57804 2.58785 2.59670 2.61715 2.62287 2.64734 2.65764 2.66645 2.68476 2.68626 2.70189 2.70672 2.72191 2.74129 2.74846 2.76689 2.77491 2.78590 2.78789 2.80375 2.80849 2.81530 2.82610 2.82885 2.83249 2.84039 2.84806 2.85310 2.85697 2.85868 2.87608 2.88821 2.89998 2.90314 2.91162 2.92126 2.92467 2.92704 2.93716 2.94220 2.94924 2.96336 2.96417 2.97059 2.97804 2.98244 2.98865 2.99369 3.00122 3.00337 3.01072 3.01191 3.02108 3.02473 3.03749 3.04306 3.04581 3.05117 3.05437 3.05666 3.07010 3.07436 3.07719 3.08264 3.09234 3.09443 3.11149 3.11596 3.12416 3.12807 3.13581 3.14574 3.15570 3.16267 3.16609 3.17587 3.18122 3.19174 3.19537 3.20180 3.20728 3.22151 3.22420 3.23669 3.24113 3.24735 3.25138 3.25841 3.26223 3.26764 3.27053 3.27505 3.28045 3.28672 3.28738 3.30594 3.31830 3.32360 3.32720 3.33183 3.33891 3.34217 3.35163 3.35833 3.36204 3.37461 3.37973 3.38982 3.39733 3.40460 3.41277 3.41759 3.42925 3.43366 3.44172 3.46814 3.46946 3.47947 3.49457 3.50654 3.51263 3.52128 3.52964 3.53967 3.56216 3.57028 3.57630 3.58457 3.58774 3.59658 3.59973 3.61895 3.62475 3.63092 3.63813 3.65289 3.66742 3.67966 3.68920 3.69624 3.69906 3.70338 3.70786 3.71291 3.72224 3.72920 3.74223 3.74418 3.76136 3.76438 3.77756 3.78848 3.79702 3.81417 3.81655 3.82363 3.82780 3.84180 3.84963 3.86573 3.86904 3.87889 3.88991 3.90896 3.91335 3.92443 3.93323 3.94810 3.95497 3.95713 3.96288 3.96861 3.97981 3.99013 3.99633 4.00484 4.00796 4.02957 4.04406 4.05930 4.07609 4.08166 4.08711 4.08937 4.10606 4.12434 4.13534 4.14136 4.15543 4.16427 4.18960 4.20423 4.21376 4.22832 4.23693 4.24613 4.25946 4.26671 4.26991 4.28231 4.29396 4.30673 4.32324 4.34005 4.34342 4.34882 4.35962 4.36375 4.36770 4.37360 4.37855 4.38067 4.38837 4.39214 4.39815 4.40950 4.41440 4.42662 4.43562 4.44573 4.44905 4.45025 4.46174 4.46944 4.48460 4.49468 4.50456 4.50764 4.51127 4.53003 4.53044 4.54045 4.54474 4.54991 4.56183 4.56515 4.57064 4.57679 4.58324 4.58740 4.59170 4.60896 4.61991 4.62725 4.63292 4.64626 4.66047 4.66654 4.67091 4.68721 4.69936 4.70601 4.72343 4.73633 4.74694 4.75628 4.77037 4.78331 4.78995 4.79642 4.79880 4.81689 4.84388 4.85929 4.86232 4.87319 4.89300 4.91816 4.92555 4.93922 4.96499 4.99641 5.01119 5.05376 5.07641 5.09203 5.10697 5.11365 5.12135 5.12921 5.15578 5.16055 5.19283 5.22609 5.28230 5.30079 5.32056 5.33066 5.35357 5.36135 5.38458 5.39006 5.42218 5.42581 5.45233 5.48164 5.50550 5.51605 5.54105 5.55921 5.57369 5.59043 5.60061 5.61864 5.62813 5.64622 5.68308 5.68934 5.69379 5.69904 5.71898 5.72751 5.74023 5.76228 5.76404 5.76781 5.77398 5.78152 5.78275 5.79644 5.80213 5.81992 5.82606 5.84095 5.85285 5.86604 5.87301 5.88898 5.92046 5.93000 5.94196 5.97019 5.99607 6.02189 6.02936 6.09689 6.10369 6.12775 6.17582 6.26482 6.32964 6.35452 6.36625 6.39941 6.45618 6.56403 6.72181 6.79703 6.88865 6.94207 7.01196 7.02822 7.03091 7.04336 7.14066 7.14090 7.14561 7.15186 7.19427 7.23511 7.24629 7.28290 7.28938 7.29338 7.30671 7.31323 7.32320 7.34401 7.35833 7.36218 7.36762 7.37388 7.38241 7.39852 7.40937 7.41284 7.43565 7.44019 7.45382 7.46078 7.49850 7.50705 7.51296 7.53048 7.53654 7.56154 7.57235 7.59373 7.60103 7.64389 7.66619 7.66931 7.71757 7.72041 7.73715 7.74360 7.77448 7.79585 7.82871 7.85271 7.86100 7.92427 7.94249 7.96198 7.97326 7.99825 8.00376 8.02833 8.05457 8.06308 8.08291 8.09224 8.10814 8.11399 8.13327 8.13870 8.15192 8.16618 8.17946 8.20182 8.23297 8.24605 8.28234 8.32473 8.38659 8.43256 8.44187 8.45573 8.49273 8.51473 8.60506 8.60981 8.63064 8.66808 8.74429 8.75760 9.04493 10.51689 10.57029 10.62290 10.67154 10.79137 10.94911 11.15266 11.35125 11.38095 11.74027 14.39812 14.41248 14.43024 14.44040 14.45146 14.46161 14.46839 14.52013 14.58361 14.68320 14.68818 14.70534 14.81846 14.83959 14.87391 14.96191 15.06750 15.08921 15.10745 15.23268 24.01024 24.25898 24.33832 24.42175 24.44792 24.45380 24.46286 24.53176 24.59371 24.66802 24.66929 24.76209 25.12571 25.17019 25.24682 25.72875 27.03403 36.10301 36.20165 50.24861 50.45492 50.47673 50.50667 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 O O O O N N 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 -0.555602 -0.789258 -0.860488 -0.844605 -0.690790 -0.711768 0.331632 0.349945 -0.350307 -0.505541 -0.662643 -0.631808 0.657702 0.446715 -0.596415 -0.542699 0.319763 0.788894 1.186457 0.182973 -0.555072 0.474489 -0.320735 0.150662 0.134000 0.152986 0.158010 0.157981 0.248523 0.166694 0.147878 0.148195 0.166051 0.139818 0.166578 0.162023 0.165263 0.163117 0.192206 0.202356 0.183424 0.207236 0.195327 0.205383 0.265450 -0.00000 1.3698 3.7289 -0.4299 3.9958 -104.6663 -139.5740 -146.7818 2.0585 -6.0114 -14.7475 25.6744 -9.2333 -16.4411 2.0585 -6.0114 -14.7475 102.7094 9.5613 -5.9948 -4.0332 0.0117 -29.8563 -22.6214 7.9961 28.5938 -26.1542 -8155.0805 -2129.8563 -1121.4514 69.2020 -31.6429 -12.9541 -161.7179 -38.7162 -36.3785 -1972.7460 -1735.5938 -558.4308 -5.6251 85.6003 -5.4347 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ20 APULGAR 2024-10-10T00:00:00.000 0 Single Point Imiprothrin_RR CONF16 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1071.851074 RMSD=4.490e-09 Dipole=0.1662686,-0.342116,-1.5253383 Quadrupole=16.082512,-9.0299185,-7.0525935,2.5847051,-10.3361632,10.7008183 PG=C01 [X(C17H22N2O4)] 0 0.2619107918 1.6531893352 1.1018464457 0 0.0937709296 -0.5309092061 1.6538234717 0 3.2286664258 -0.7912012927 1.9115356897 0 2.1291590721 2.385146119 -1.2230459203 0 2.476782031 0.9675855383 0.598335586 0 3.4418007546 0.4754873683 -1.3525559263 0 -2.0260439816 -0.348141012 -0.7090174007 0 -2.7153730537 -0.5776708344 0.6170715794 0 -1.7054399725 0.5623658587 0.4906189539 0 -2.769272538 0.3090650576 -1.8562510049 0 -1.0020220673 -1.3675659106 -1.1701159931 0 -4.1416253173 -0.2596631671 0.8552997433 0 -0.396282467 0.4599555946 1.15319117 0 -5.0240142522 -0.9891925708 1.556545792 0 -6.4526340676 -0.5319039794 1.7123050999 0 -4.7156211659 -2.2944391029 2.2424539803 0 1.6325380663 1.6725535906 1.5327201969 0 3.1423631329 -0.2182536801 0.8463228031 0 2.6349315702 1.3845267516 -0.7450476426 0 3.7560591235 -0.6396534598 -0.472723044 0 3.6037516534 0.4143189545 -2.7998715742 0 2.6214661423 -0.4672503116 -3.4387174127 0 1.8029565291 -1.1978041314 -3.9311795783 0 -2.3193300506 -1.4262661482 1.1627865225 0 -2.0909045442 1.5715469434 0.4131565868 0 -3.3591611224 -0.4374686909 -2.3989687873 0 -3.4455673048 1.0988327727 -1.5258407499 0 -2.056170799 0.7503868982 -2.5597756206 0 -0.2375528786 -0.8927615441 -1.7941407514 0 -0.5032350347 -1.865989851 -0.3384712621 0 -1.4981378788 -2.1339752955 -1.7748380887 0 -4.4978016208 0.6653859757 0.4087818101 0 -6.7065441432 -0.4054975053 2.7720663201 0 -6.6421769775 0.4147346114 1.2002168108 0 -7.1466107492 -1.2824755753 1.3140777917 0 -4.936963477 -2.2213745079 3.3141412636 0 -5.358210696 -3.0906397432 1.8471271898 0 -3.6793036137 -2.6149846974 2.1337857617 0 1.896835065 2.7264298986 1.5604942996 0 1.7488959525 1.2104430183 2.5113643973 0 4.8320034246 -0.7951777329 -0.366575417 0 3.2886473053 -1.5718884457 -0.8077281025 0 4.6174281537 0.0716010621 -3.021838989 0 3.5081684888 1.428738184 -3.1920759543 0 1.0765092468 -1.8411593265 -4.3735001258