Gaussian 16 GINC-GARGANTA APULGAR Optimization Fenpyroximate_E CONF37 octanol EM64L-G16RevC.01 27-Jan-2025 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 46 46 96 96 708 (5D, 7F) 6-311+G(d,p) 132 132 C1[X(C20H19N3O4)] C1[X(C20H19N3O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 346.23169999999976 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;5;6;7;1;2;3;4;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3147,-.2165,-1.0005;.7908,1.7188,.919;-5.6532,-1.0663,-.0943;-5.2033,-.0607,-2.0313;3.5165,-.9875,-.8918;4.7471,-.5701,-.5727;1.6917,2.7363,.8026;3.253,1.0636,-.1389;2.5929,-.0479,-.6373;4.6135,.6622,-.1375;5.7865,1.4648,.2986;3.3079,-2.3097,-1.4301;2.7994,2.368,.2967;-1.5589,1.5061,1.0536;.5154,-1.1148,-.3344;-.3382,2.1063,1.6849;-1.8777,1.8143,-.2682;-2.3708,.6266,1.7569;-3.7952,.3623,-.1641;-2.9827,1.2483,-.8721;-3.4857,.0597,1.1585;-.6319,-1.5118,-1.0065;.8054,-1.5978,.9329;-1.4992,-2.4059,-.4002;-.0704,-2.502,1.5218;-1.2218,-2.9093,.8646;-4.9404,-.2579,-.8681;5.6981,1.7714,1.3419;6.7049,.8889,.1939;5.8914,2.3735,-.2969;2.9586,-3.0023,-.6643;2.5849,-2.282,-2.2429;4.2562,-2.6661,-1.8217;3.5161,3.1793,.2193;-.4132,3.1969,1.7029;-.226,1.763,2.7182;-1.255,2.5003,-.8295;-2.128,.3723,2.7815;-3.2135,1.4915,-1.9008;-4.0942,-.6281,1.7293;-.8413,-1.1214,-1.9945;1.6933,-1.2817,1.4664;-2.3963,-2.7115,-.9235;.1543,-2.8837,2.5094;-1.899,-3.6108,1.3337;-6.3819,-1.4532,-.6035; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6710918/Gau-2802573.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6710918/" 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 Fenpyroximate_E CONF37 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 3 3 4 5 5 5 6 7 8 8 8 10 11 11 11 12 12 12 13 14 14 14 15 15 16 16 17 17 18 18 19 19 19 20 21 22 22 23 23 24 24 25 25 26 9 15 7 16 27 46 27 6 9 12 10 13 9 10 13 11 28 29 30 31 32 33 34 16 17 18 22 23 35 36 20 37 21 38 20 21 27 39 40 24 41 25 42 26 43 26 44 45 1.3395 1.3746 1.364 1.4183 1.3268 0.9695 1.2087 1.338 1.3419 1.4427 1.3137 1.2722 1.3855 1.4185 1.4481 1.4867 1.091 1.089 1.0915 1.09 1.0882 1.0861 1.0853 1.4997 1.3942 1.3883 1.3876 1.3869 1.0933 1.0946 1.3806 1.0832 1.3865 1.0832 1.3951 1.3917 1.4805 1.082 1.0813 1.3854 1.0828 1.3898 1.083 1.3893 1.0826 1.3868 1.0824 1.082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 7 27 6 6 9 5 2 9 9 10 1 1 5 6 6 8 10 10 10 28 28 29 5 5 5 31 31 32 7 7 8 16 16 17 1 1 22 2 2 2 14 14 35 14 14 20 14 14 21 20 20 21 17 17 19 18 18 19 15 15 24 15 15 25 22 22 26 23 23 26 24 24 25 3 3 4 1 2 3 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 15 16 46 9 12 12 10 13 10 13 13 5 8 8 8 11 11 28 29 30 29 30 30 31 32 33 32 33 33 8 34 34 17 18 18 22 23 23 14 35 36 35 36 36 20 37 37 21 38 38 21 27 27 19 39 39 19 40 40 24 41 41 25 42 42 26 43 43 26 44 44 25 45 45 4 19 19 120.3779 111.5932 109.9105 111.673 120.523 127.8027 106.1474 113.1418 103.3098 132.9701 123.7182 121.1486 130.7768 107.5831 111.2669 121.5548 127.1743 111.6075 110.5909 111.4239 107.9917 107.1904 107.8622 111.5006 110.5725 107.9985 109.1515 108.947 108.6062 130.7783 112.7641 116.4242 119.7845 121.0839 119.1228 115.6592 123.2839 121.0533 108.1375 109.6348 110.0254 110.5127 110.81 107.7204 120.4685 119.9909 119.5405 120.7044 119.7935 119.4999 119.4002 118.3728 122.1995 120.2966 119.6357 120.067 120.0045 119.0007 120.9872 119.3584 119.9151 120.7264 118.8165 121.3264 119.8568 120.4809 119.3021 120.2168 120.8964 119.0272 120.0754 119.3906 120.3033 120.3059 122.9392 113.1719 123.8875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 15 15 9 9 16 7 7 7 46 46 9 12 6 6 12 12 6 6 6 9 9 9 5 5 2 2 10 10 13 13 9 9 13 13 9 9 10 10 6 6 6 8 8 8 17 17 17 18 18 18 16 16 18 18 16 16 17 17 1 1 23 23 1 1 22 22 14 14 37 37 14 14 38 38 21 21 27 27 20 20 27 27 20 20 21 21 15 15 41 41 15 15 42 42 22 22 43 43 23 23 44 44 1 1 1 1 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 9 9 15 15 7 16 16 16 27 27 6 6 9 9 9 9 12 12 12 12 12 12 10 10 13 13 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 11 11 16 16 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 23 23 23 23 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 27 27 27 27 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 5 8 22 23 13 14 35 36 4 19 10 10 1 8 1 8 31 32 33 31 32 33 8 11 8 34 1 5 1 5 6 11 6 11 7 34 7 34 28 29 30 28 29 30 2 35 36 2 35 36 20 37 20 37 21 38 21 38 24 41 24 41 25 42 25 42 19 39 19 39 19 40 19 40 17 39 17 39 18 40 18 40 3 4 3 4 26 43 26 43 26 44 26 44 25 45 25 45 24 45 24 45 72.0932 -117.0119 -161.4755 19.2061 170.1217 140.8969 20.3416 -97.9521 0.2473 -179.3348 -1.4254 178.9713 173.6915 0.913 -6.741 -179.5195 100.0061 -138.3613 -19.6581 -79.5274 42.1053 160.8084 1.3781 -179.2887 -1.437 -179.22 -171.8848 -0.0523 7.6104 179.4429 -0.8365 179.8766 179.6076 0.3207 28.9882 -153.2946 -151.6024 26.1148 -119.9816 0.2637 120.2236 59.2386 179.4838 -60.5562 -59.048 60.9579 -179.7111 119.8694 -120.1248 -0.7937 178.6647 -1.1867 -0.2739 179.8747 -178.9622 0.4951 -0.0378 179.4195 -179.3978 0.5286 -0.0628 179.8636 179.8398 0.0361 0.5569 -179.2468 0.1231 -179.5632 179.9752 0.2889 0.4996 179.502 -178.9593 0.0431 0.3377 -179.9774 -177.7967 1.8882 -0.6459 -179.6281 177.4142 -1.568 -179.0957 1.3268 2.8251 -176.7524 -0.4305 179.7232 179.6437 -0.2026 -0.57 179.7951 179.2366 -0.3983 0.4169 -179.7336 -179.7381 0.1113 0.0901 -179.7594 179.7212 -0.1283 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 735 A 708 A 1124 735 2490.2157957918 46 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 708 RedAO= T EigKep= 1.04D-06 NBF= 708 NBsUse= 705 1.00D-06 EigRej= 8.97D-07 NBFU= 705 Berny optimization. local minimum Step number 31 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00083 0.00307 0.00453 0.00848 0.01493 0.01555 0.01598 0.01704 0.01737 0.01850 0.01970 0.02089 0.02170 0.02221 0.02231 0.02237 0.02241 0.02242 0.02247 0.02251 0.02257 0.02258 0.02261 0.02266 0.02271 0.02279 0.02308 0.02483 0.02552 0.02578 0.02717 0.02801 0.03348 0.06206 0.07145 0.07200 0.07323 0.07435 0.07617 0.07770 0.07883 0.11433 0.11970 0.15484 0.15666 0.15846 0.15959 0.15984 0.15995 0.15998 0.15999 0.15999 0.16001 0.16002 0.16008 0.16010 0.16015 0.16034 0.16077 0.16121 0.16361 0.21740 0.22003 0.22012 0.22053 0.22930 0.23018 0.23114 0.23936 0.24320 0.24742 0.24788 0.24826 0.24978 0.24998 0.25077 0.25226 0.25424 0.26863 0.28848 0.31413 0.32990 0.33505 0.34144 0.34328 0.34503 0.34645 0.34699 0.34823 0.34924 0.34993 0.35244 0.35415 0.35597 0.35614 0.35631 0.35655 0.35680 0.35704 0.35758 0.35806 0.35846 0.36668 0.38993 0.39689 0.40489 0.42058 0.42984 0.43272 0.43332 0.43716 0.44433 0.46006 0.46912 0.46946 0.47558 0.47651 0.47867 0.48050 0.48300 0.49912 0.51121 0.53473 0.54635 0.55374 0.58110 0.58899 0.62169 0.77157 0.98480 3.67952 -2.14578111e-08 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 R47 R48 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 2.55635 2.63999 2.64506 2.72444 2.54829 1.83580 2.30215 2.57113 2.55109 2.74772 2.50774 2.42696 2.64417 2.70280 2.73801 2.82322 2.06730 2.06255 2.06797 2.06466 2.05842 2.05771 2.05422 2.84171 2.64647 2.63731 2.62796 2.62855 2.06759 2.06784 2.62066 2.04947 2.62874 2.04897 2.64849 2.64340 2.80042 2.04672 2.04447 2.62997 2.04655 2.63726 2.04655 2.63776 2.04885 2.63388 2.04942 2.04841 2.06822 1.91071 1.89295 1.94970 2.10842 2.22442 1.84526 1.97397 1.80389 2.34630 2.13299 2.08876 2.31097 1.87972 1.94594 2.10926 2.22792 1.94167 1.91858 1.94090 1.89309 1.87650 1.89147 1.93025 1.90665 1.88910 1.91047 1.91558 1.91160 2.32071 1.94950 2.01257 2.09050 2.11065 2.08186 2.02307 2.13870 2.12136 1.87084 1.89877 1.91161 1.93539 1.94458 1.90193 2.10271 2.08665 2.09378 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0.00001 -0.00002 -0.00026 -0.00023 0.00015 0.00017 0.00001 -0.00010 -0.00007 -0.00010 -0.00011 -0.00018 0.00002 0.00005 0.00002 -0.00000 -0.00000 -0.00003 0.00028 0.00029 0.00028 0.00031 0.00032 0.00030 -0.00003 -0.00002 -0.00002 -0.00003 -0.00004 -0.00001 -0.00022 -0.00019 0.00003 0.00001 0.00018 0.00016 0.00034 0.00036 0.00014 0.00016 -0.00015 -0.00014 -0.00015 -0.00013 -0.00013 -0.00013 -0.00030 -0.00031 -0.00031 -0.00032 -0.00034 -0.00034 0.00001 0.00000 0.00004 0.00003 0.00000 0.00001 -0.00003 -0.00001 -0.00000 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00004 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00002 -0.00002 -0.00005 -0.00005 0.00004 0.00001 0.00007 0.00004 -0.00026 -0.00032 -0.00029 -0.00036 -0.00001 0.00002 -0.00002 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00003 0.00002 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 2.55635 2.63995 2.64504 2.72442 2.54825 1.83581 2.30217 2.57112 2.55112 2.74772 2.50775 2.42696 2.64415 2.70279 2.73802 2.82322 2.06730 2.06255 2.06797 2.06465 2.05842 2.05771 2.05421 2.84171 2.64645 2.63732 2.62797 2.62856 2.06759 2.06784 2.62067 2.04947 2.62873 2.04897 2.64847 2.64341 2.80042 2.04672 2.04446 2.62996 2.04655 2.63725 2.04655 2.63776 2.04885 2.63388 2.04942 2.04841 2.06819 1.91074 1.89296 1.94970 2.10845 2.22439 1.84525 1.97397 1.80390 2.34628 2.13300 2.08876 2.31098 1.87971 1.94594 2.10927 2.22791 1.94167 1.91859 1.94089 1.89309 1.87650 1.89147 1.93025 1.90664 1.88908 1.91047 1.91560 1.91161 2.32068 1.94950 2.01260 2.09051 2.11063 2.08186 2.02309 2.13869 2.12134 1.87080 1.89877 1.91164 1.93538 1.94458 1.90193 2.10271 2.08665 2.09378 2.10478 2.08856 2.08975 2.08878 2.06746 2.12615 2.09534 2.10234 2.08548 2.09287 2.09228 2.09784 2.07775 2.08414 2.12126 2.07195 2.10420 2.10703 2.10253 2.08314 2.09749 2.10590 2.07950 2.09777 2.08684 2.09783 2.09847 2.12723 1.98167 2.17422 1.33649 -1.91038 -2.78976 0.36402 3.03481 2.90710 0.81328 -1.26397 -0.00162 -3.13220 -0.02243 -3.12821 3.07583 0.01577 -0.10451 3.11862 1.53680 -2.64254 -0.56222 -1.56288 0.54097 2.62129 0.02033 -3.13280 -0.02105 -3.12964 -3.04849 -0.00288 0.08908 3.13469 -0.01114 -3.14022 3.13385 0.00476 0.28406 -2.89144 -2.86215 0.24552 -2.08632 0.01093 2.10565 1.04171 3.13897 -1.04950 -1.26376 0.80652 2.92826 1.85718 -2.35573 -0.23398 3.11976 -0.01236 -0.00152 -3.13364 -3.12289 0.00407 -0.00185 3.12511 -3.13438 -0.00135 -0.00484 3.12819 3.13985 0.00140 0.01112 -3.12733 0.00165 -3.13087 3.13373 0.00121 0.00507 3.12584 -3.12188 -0.00111 0.00157 3.13418 -3.09807 0.03454 -0.00491 -3.12561 3.09328 -0.02743 3.11406 -0.01618 0.01536 -3.11488 -0.00522 3.12829 -3.13806 -0.00455 -0.00747 3.14136 3.13097 -0.00338 0.00872 3.13971 -3.12472 0.00627 -0.00228 -3.13326 3.13200 0.00102 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000007 0.001213 0.000358 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.042353e-08 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 R47 R48 1 1 2 2 3 3 4 5 5 5 6 7 8 8 8 10 11 11 11 12 12 12 13 14 14 14 15 15 16 16 17 17 18 18 19 19 19 20 21 22 22 23 23 24 24 25 25 26 9 15 7 16 27 46 27 6 9 12 10 13 9 10 13 11 28 29 30 31 32 33 34 16 17 18 22 23 35 36 20 37 21 38 20 21 27 39 40 24 41 25 42 26 43 26 44 45 1.3528 1.397 1.3997 1.4417 1.3485 0.9715 1.2182 1.3606 1.35 1.454 1.327 1.2843 1.3992 1.4303 1.4489 1.494 1.094 1.0915 1.0943 1.0926 1.0893 1.0889 1.087 1.5038 1.4005 1.3956 1.3907 1.391 1.0941 1.0943 1.3868 1.0845 1.3911 1.0843 1.4015 1.3988 1.4819 1.0831 1.0819 1.3917 1.083 1.3956 1.083 1.3958 1.0842 1.3938 1.0845 1.084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 7 27 6 6 9 5 2 9 9 10 1 1 5 6 6 8 10 10 10 28 28 29 5 5 5 31 31 32 7 7 8 16 16 17 1 1 22 2 2 2 14 14 35 14 14 20 14 14 21 20 20 21 17 17 19 18 18 19 15 15 24 15 15 25 22 22 26 23 23 26 24 24 25 3 3 4 1 2 3 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 15 16 46 9 12 12 10 13 10 13 13 5 8 8 8 11 11 28 29 30 29 30 30 31 32 33 32 33 33 8 34 34 17 18 18 22 23 23 14 35 36 35 36 36 20 37 37 21 38 38 21 27 27 19 39 39 19 40 40 24 41 41 25 42 42 26 43 43 26 44 44 25 45 45 4 19 19 118.5 109.4755 108.4581 111.7098 120.8036 127.4497 105.7254 113.1001 103.3551 134.4333 122.2112 119.6773 132.4089 107.7 111.4941 120.8516 127.6504 111.2497 109.9267 111.2053 108.466 107.5155 108.3734 110.5951 109.2427 108.2375 109.4616 109.7548 109.5268 132.9667 111.6979 115.3119 119.7768 120.9313 119.2816 115.9132 122.5382 121.5447 107.1912 108.7914 109.5274 110.8895 111.4162 108.9726 120.4767 119.5561 119.965 120.5955 119.6657 119.7335 119.6777 118.4565 121.8204 120.0545 120.4547 119.4887 119.9133 119.878 120.1979 119.0462 119.4128 121.5392 118.7131 120.563 120.7236 120.4657 119.3551 120.1776 120.6591 119.147 120.1927 119.5674 120.1971 120.2326 121.8809 113.5407 124.5751 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 15 15 9 9 16 7 7 7 46 46 9 12 6 6 12 12 6 6 6 9 9 9 5 5 2 2 10 10 13 13 9 9 13 13 9 9 10 10 6 6 6 8 8 8 17 17 17 18 18 18 16 16 18 18 16 16 17 17 1 1 23 23 1 1 22 22 14 14 37 37 14 14 38 38 21 21 27 27 20 20 27 27 20 20 21 21 15 15 41 41 15 15 42 42 22 22 43 43 23 23 44 1 1 1 1 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 9 9 15 15 7 16 16 16 27 27 6 6 9 9 9 9 12 12 12 12 12 12 10 10 13 13 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 11 11 16 16 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 23 23 23 23 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 27 27 27 27 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 5 8 22 23 13 14 35 36 4 19 10 10 1 8 1 8 31 32 33 31 32 33 8 11 8 34 1 5 1 5 6 11 6 11 7 34 7 34 28 29 30 28 29 30 2 35 36 2 35 36 20 37 20 37 21 38 21 38 24 41 24 41 25 42 25 42 19 39 19 39 19 40 19 40 17 39 17 39 18 40 18 40 3 4 3 4 26 43 26 43 26 44 26 44 25 45 25 45 24 45 24 76.5898 -109.4437 -159.8497 20.8473 173.8813 166.5702 46.6015 -72.4145 -0.0867 -179.4519 -1.2866 -179.2361 176.231 0.9038 -5.9875 178.6852 88.036 -151.4228 -32.2284 -89.5642 30.9771 150.1714 1.1663 -179.4953 -1.205 -179.3137 -174.6631 -0.1639 5.1164 179.6156 -0.6398 -179.9224 179.5463 0.2637 16.2559 -165.6881 -163.9976 14.0584 -119.5289 0.6344 120.6532 59.6936 179.8569 -60.1244 -72.3913 46.228 167.7947 106.4269 -134.9538 -13.3871 178.7482 -0.7083 -0.0896 -179.5461 -178.9284 0.2325 -0.1044 179.0565 -179.5867 -0.0779 -0.2763 179.2326 179.8992 0.0811 0.6349 -179.1832 0.0953 -179.3847 179.5496 0.0696 0.291 179.0964 -178.8693 -0.0639 0.0914 179.5764 -177.5031 1.9819 -0.2833 -179.0848 177.2277 -1.5738 178.437 -0.9083 0.8967 -178.4487 -0.2982 179.2367 -179.7962 -0.2613 -0.4266 179.9878 179.3913 -0.1944 0.4982 179.8909 -179.0328 0.3599 -0.1301 -179.5225 179.4512 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0535967919 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.23169999999976 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;5;6;7;1;2;3;4;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3147,-.2165,-1.0005;.7908,1.7188,.919;-5.6532,-1.0663,-.0942;-5.2033,-.0608,-2.0313;3.5165,-.9875,-.8918;4.7471,-.5701,-.5727;1.6917,2.7363,.8026;3.253,1.0636,-.1389;2.5929,-.048,-.6373;4.6135,.6622,-.1375;5.7865,1.4648,.2986;3.3079,-2.3097,-1.4301;2.7994,2.368,.2967;-1.5589,1.5061,1.0536;.5154,-1.1148,-.3344;-.3382,2.1063,1.6849;-1.8777,1.8143,-.2682;-2.3708,.6266,1.7569;-3.7951,.3623,-.1641;-2.9827,1.2483,-.8721;-3.4857,.0597,1.1585;-.6319,-1.5118,-1.0065;.8054,-1.5978,.9329;-1.4992,-2.4059,-.4002;-.0704,-2.502,1.5218;-1.2218,-2.9093,.8646;-4.9404,-.2579,-.8681;5.6981,1.7714,1.3419;6.7049,.8889,.1939;5.8914,2.3735,-.2969;2.9586,-3.0023,-.6643;2.5849,-2.282,-2.2429;4.2562,-2.6661,-1.8218;3.5161,3.1793,.2194;-.4132,3.1969,1.7029;-.226,1.763,2.7182;-1.255,2.5003,-.8295;-2.128,.3723,2.7815;-3.2135,1.4915,-1.9008;-4.0942,-.6281,1.7293;-.8413,-1.1214,-1.9945;1.6933,-1.2817,1.4664;-2.3963,-2.7116,-.9235;.1543,-2.8837,2.5094;-1.899,-3.6108,1.3337;-6.3819,-1.4532,-.6035; 0.000000 2.775690 0.000000 7.077865 7.092901 0.000000 6.600897 6.913822 2.228372 0.000000 2.335431 4.246502 9.204730 8.842695 0.000000 3.476942 4.807941 10.423148 10.069640 1.338041 0.000000 3.480295 1.363982 8.319363 7.962136 4.479759 4.707380 0.000000 2.477507 2.758759 9.157497 8.738142 2.200811 2.255988 2.474287 0.000000 1.339470 2.964972 8.326550 7.919930 1.341871 2.217462 3.261549 1.385523 0.000000 3.521150 4.104318 10.411289 10.023897 2.119851 1.313670 3.704438 1.418453 2.199220 0.000000 4.950870 5.040478 11.722992 11.337197 3.547346 2.445454 4.317242 2.602097 3.655548 1.486732 0.000000 2.922146 5.299339 9.145088 8.823851 1.442742 2.415108 5.749767 3.612449 2.501082 3.493930 4.835165 0.000000 3.250614 2.200694 9.132016 8.681096 3.631317 3.630685 1.272247 1.448078 2.598407 2.527719 3.120711 5.012149 0.000000 3.929951 2.363200 4.969689 5.025218 5.980216 6.835294 3.484666 4.977198 4.744687 6.342680 7.384265 6.664463 4.506728 0.000000 1.374624 3.110661 6.173517 6.057587 3.055095 4.273242 4.184203 3.504025 2.355002 4.471083 5.902496 3.228980 4.212446 3.619181 0.000000 3.916533 1.418272 6.440502 6.494255 5.574098 6.174179 2.301257 4.160570 4.315685 5.470487 6.312367 6.519123 3.440947 1.499665 3.896411 0.000000 3.853780 2.922240 4.752132 4.205249 6.110340 7.047355 3.838884 5.186909 4.856992 6.593879 7.693047 6.726616 4.743455 1.394151 3.782938 2.503952 0.000000 4.679486 3.448292 4.131244 4.779770 6.654479 7.584445 4.676014 5.950818 5.552120 7.236743 8.328933 7.143317 5.647593 1.388255 3.966939 2.515155 2.398916 0.000000 5.210132 4.903500 2.344836 2.376619 7.470759 8.602680 6.056040 7.083006 6.418714 8.414009 9.655966 7.693877 6.908165 2.791336 4.559800 4.290762 2.407435 2.406026 0.000000 4.542015 4.203443 3.618580 2.826394 6.873073 7.946421 5.183493 6.281379 5.729142 7.654072 8.849646 7.248611 6.004334 2.408678 4.255586 3.777252 1.380614 2.769951 1.395101 0.000000 5.270829 4.593286 2.745113 3.624889 7.370979 8.436354 5.839159 6.935475 6.339240 8.224286 9.417382 7.646409 6.750756 2.411501 4.429103 3.791056 2.774850 1.386511 1.391664 2.406084 0.000000 2.338177 4.020974 5.122973 4.904474 4.182968 5.477969 5.168947 4.741067 3.560693 5.744113 7.194354 4.042020 5.340820 3.769718 1.387637 4.518903 3.627613 3.902979 3.772019 3.627994 3.911652 0.000000 2.430108 3.316603 6.561358 6.874113 3.324482 4.342799 4.425679 3.771255 2.839477 4.555728 5.881590 3.514688 4.484190 3.903646 1.386866 3.948880 4.503700 3.964246 5.119590 5.070260 4.605564 2.415440 0.000000 3.615581 4.898764 4.375409 4.677698 5.235581 6.512790 6.170187 5.889797 4.728856 6.844512 8.279648 4.917140 6.461729 4.173824 2.393756 5.104500 4.239187 3.822210 3.604192 3.971996 3.529146 1.385442 2.782342 0.000000 3.674806 4.349708 5.986703 6.703027 4.580967 5.597103 5.573326 5.149411 4.216315 5.891032 7.178807 4.490372 5.783889 4.301107 2.390177 4.618972 5.010009 3.890422 4.991986 5.317566 4.284623 2.772714 1.389777 2.396783 0.000000 4.142944 5.047050 4.894300 5.688012 5.406463 6.570022 6.353347 6.067516 4.999513 6.914478 8.280649 5.113027 6.658989 4.432275 2.770520 5.158495 4.901599 3.823536 4.287664 4.837636 3.745205 2.408789 2.415410 1.389287 1.386842 0.000000 6.256682 6.320434 1.326847 1.208719 8.488395 9.697029 7.465974 8.331277 7.539811 9.625844 10.926820 8.518254 8.255661 4.270660 5.548438 5.769494 3.746184 3.778341 1.480478 2.470045 2.514818 4.489432 6.168721 4.083508 5.870635 4.884761 0.000000 5.352752 4.925715 11.788423 11.557476 4.166519 3.170542 4.156100 2.944784 4.107147 2.143652 1.090993 5.481968 3.138608 7.267579 6.164400 6.055317 7.745061 8.160237 9.714657 8.973900 9.343685 7.507459 5.954540 8.502086 7.181188 8.367832 11.053455 0.000000 5.630448 6.015837 12.515126 12.151463 3.855544 2.559148 5.377305 3.472241 4.298413 2.129582 1.089002 4.940451 4.177448 8.331279 6.527116 7.301388 8.644617 9.213008 10.519291 9.752640 10.269609 7.812285 6.444640 8.860914 7.691946 8.815207 11.749683 1.763561 0.000000 5.305601 5.284272 12.047944 11.490328 4.158204 3.170228 4.356456 2.949937 4.106019 2.141777 1.091494 5.467320 3.148545 7.621313 6.408699 6.542767 7.789265 8.691060 9.894069 8.963663 9.767406 7.625780 6.568960 8.802021 7.913401 8.936167 11.161512 1.756562 1.762516 0.000000 3.252075 5.430887 8.845133 8.782823 2.102944 3.020397 6.057096 4.110273 2.977004 4.055189 5.373929 1.090008 5.457919 6.609408 3.104905 6.518088 6.837048 6.887205 7.561969 7.308159 7.363865 3.902568 3.026514 4.505246 3.768807 4.452126 8.364652 5.858087 5.469247 6.134809 0.000000 2.724567 5.405835 8.600107 8.101559 2.090246 3.224182 5.937743 4.008324 2.751222 4.149222 5.545086 1.088224 5.302665 6.510598 3.047551 6.574951 6.371294 7.001293 7.212414 6.733511 7.342021 3.531236 3.704143 4.482312 4.612179 4.953912 7.913135 6.242783 5.741680 6.032744 1.775003 0.000000 3.914978 6.224767 10.185279 9.813953 2.056566 2.488858 6.530706 4.212989 3.320248 3.747238 4.888972 1.086095 5.652640 7.712973 4.314148 7.495406 7.753127 8.219838 8.760285 8.284035 8.732002 5.088214 4.542812 5.934042 5.470409 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0.3849767 0.1223152 0.1063827 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= 722 722 722 722 722 MxSgAt= 46 MxSgA2= 46. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 708 RedAO= T EigKep= 1.07D-06 NBF= 708 NBsUse= 705 1.00D-06 EigRej= 9.47D-07 NBFU= 705 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= 723 723 723 723 723 MxSgAt= 46 MxSgA2= 46. 1 1.39376189e-01 8.24683598e-01 1.35277881e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003039913 0.006489878 -0.009838452 -0.004585925 -0.014539030 -0.001992413 -0.008577011 -0.010228288 0.010535774 -0.005442513 0.001654511 -0.016562753 -0.007664784 -0.010524161 -0.005050235 0.018231504 -0.007719427 -0.000164351 0.000626769 0.017613551 0.004296692 -0.001280439 0.006009362 0.002697699 -0.002027211 0.003287251 0.002162898 0.004378955 0.012394249 0.004626541 0.003616430 0.001558342 0.001187851 -0.000831487 -0.007566203 -0.003597807 0.012809536 -0.001395696 -0.006317145 0.001556223 0.000056446 0.001103408 -0.004968903 -0.005382891 0.002929445 -0.009564466 0.003189898 0.007651602 0.001509398 0.003501077 -0.002904776 0.000198194 -0.001060163 0.004504889 -0.002233229 -0.001072931 -0.001560101 0.000677525 0.002551410 -0.004939120 -0.001787426 -0.002917742 0.004543819 -0.002147295 0.001047459 -0.004173926 0.004198007 0.001366201 0.003127397 -0.003816233 -0.001368851 -0.002374643 0.000968779 -0.001560784 0.004431065 -0.002868980 -0.003165761 0.001984058 0.011567881 0.006691850 0.006322954 -0.000812844 0.000527731 0.002028719 0.001117102 -0.001708448 -0.000522199 -0.000446073 0.001854768 -0.001351449 -0.001035856 -0.000254969 0.001867877 -0.002114265 0.001524031 -0.000470589 0.001843800 0.000075487 -0.000453983 0.001014888 0.000562018 0.000383589 0.001289397 0.000632856 -0.001404800 0.001513109 -0.000706999 0.000046331 0.001453933 0.000122909 0.000046536 0.000599867 -0.000435524 0.000720174 -0.001290240 -0.000770982 -0.000812759 -0.001198550 -0.000858024 -0.001054691 0.000992920 0.001193008 -0.000130749 0.000644072 0.001060559 -0.001327328 -0.001201137 -0.000088013 -0.000518586 0.000355137 -0.000446207 0.001478974 -0.000992005 -0.000834998 0.000714409 -0.001236641 -0.000358762 -0.001869846 0.018231504 0.004811958 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1239.06800723302 -1239.06801024569 -0.000003012668 -1239.06801022567 0.000000020022 -1239.06801029135 -0.000000065689 -1239.06801029272 -0.000000001367 -1239.06801029311 -0.000000000387 -1239.06801029337 -0.000000000264 -1239.06801029336 0.000000000010 -1239.06801029 8 1.234022641131e+03 -7.849334859971e+03 2.896862261171e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323526464 LenY= 11322985504 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) PT159468.300S 2025-01-27T16:58:38.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.016225 0.166107 -0.226996 -0.400672 0.057561 -0.120612 -0.295950 0.967189 0.111189 -0.079634 -0.701589 -0.310187 -0.847030 0.954139 0.409823 -0.612088 -0.486601 -0.221217 0.525082 -0.762356 -0.563292 -0.124444 -0.314237 -0.110634 -0.662466 -0.235957 0.388268 0.176568 0.169380 0.176563 0.201683 0.198485 0.201431 0.181799 0.208544 0.178457 0.160955 0.150940 0.167602 0.160292 0.155860 0.183119 0.157954 0.160026 0.155083 0.335638 -0.00000 -19.18207 -19.17708 -19.16583 -19.12434 -14.39917 -14.36336 -14.33639 -10.31956 -10.27963 -10.24523 -10.22278 -10.21680 -10.21091 -10.20662 -10.19739 -10.19539 -10.18808 -10.18747 -10.18672 -10.18240 -10.18182 -10.18022 -10.17934 -10.17885 -10.17649 -10.17274 -10.16696 -1.11961 -1.11290 -1.08983 -1.05359 -1.02948 -0.88995 -0.87133 -0.86629 -0.85672 -0.80328 -0.78828 -0.76027 -0.75651 -0.75131 -0.74580 -0.70988 -0.69092 -0.65125 -0.64559 -0.62663 -0.61993 -0.61808 -0.59026 -0.58085 -0.56920 -0.54687 -0.53944 -0.52000 -0.50856 -0.49978 -0.49580 -0.49423 -0.48396 -0.47574 -0.47271 -0.46503 -0.45459 -0.44843 -0.44520 -0.43596 -0.43222 -0.43112 -0.43050 -0.42612 -0.42256 -0.41408 -0.40567 -0.40345 -0.39468 -0.38735 -0.38374 -0.37702 -0.37166 -0.36676 -0.36111 -0.35412 -0.35087 -0.34540 -0.33851 -0.31066 -0.29897 -0.29130 -0.28440 -0.27246 -0.26830 -0.25982 -0.25697 -0.23973 -0.23122 -0.06715 -0.03830 -0.02559 -0.01709 -0.01026 0.00001 0.00534 0.00725 0.01697 0.01958 0.02222 0.02998 0.03209 0.03581 0.03694 0.03882 0.04346 0.04813 0.05270 0.05506 0.05649 0.06198 0.06565 0.06919 0.07327 0.07512 0.07684 0.08281 0.08403 0.08609 0.09250 0.09350 0.09649 0.10062 0.10352 0.10856 0.10923 0.11665 0.11902 0.12107 0.12148 0.12385 0.12833 0.13180 0.13339 0.13565 0.14044 0.14282 0.14701 0.14818 0.15374 0.15611 0.15704 0.16119 0.16470 0.16764 0.16972 0.17161 0.17335 0.17839 0.17985 0.18152 0.18479 0.18827 0.18840 0.19081 0.19632 0.19687 0.19845 0.19898 0.20135 0.20517 0.20755 0.20880 0.20969 0.21510 0.21643 0.21783 0.22071 0.22207 0.22347 0.22537 0.22810 0.22961 0.23604 0.23869 0.23970 0.24062 0.24211 0.24695 0.24805 0.24989 0.25372 0.25583 0.25889 0.26014 0.26140 0.26493 0.26777 0.26957 0.27345 0.27442 0.27695 0.28032 0.28089 0.28270 0.28515 0.28643 0.28927 0.29207 0.29608 0.30024 0.30370 0.30749 0.30968 0.31127 0.31565 0.31755 0.32008 0.32110 0.32372 0.32523 0.32973 0.33131 0.33586 0.33872 0.34082 0.34690 0.35021 0.35177 0.35538 0.35722 0.36163 0.36623 0.36887 0.37249 0.37353 0.38127 0.38525 0.38925 0.39597 0.40306 0.40728 0.41545 0.42300 0.42639 0.43097 0.43950 0.44426 0.44833 0.45518 0.45792 0.46704 0.47089 0.48158 0.48500 0.48700 0.49777 0.50298 0.51131 0.51717 0.52685 0.53691 0.53962 0.54102 0.54897 0.55714 0.55794 0.56505 0.57160 0.57473 0.57564 0.57808 0.58969 0.59638 0.60306 0.60777 0.60973 0.61233 0.61922 0.62302 0.62404 0.63115 0.63443 0.64010 0.64483 0.64940 0.65768 0.66020 0.66267 0.67016 0.67230 0.67849 0.68013 0.68324 0.69003 0.69095 0.70010 0.70469 0.70825 0.71362 0.71404 0.72254 0.72394 0.72668 0.73421 0.73623 0.74005 0.74490 0.74970 0.75441 0.76075 0.76359 0.76518 0.76961 0.76993 0.78195 0.78474 0.79356 0.79497 0.79955 0.81172 0.81479 0.82474 0.82976 0.83833 0.84298 0.84496 0.85184 0.85558 0.85938 0.87110 0.87944 0.88589 0.88719 0.89518 0.90267 0.90680 0.91068 0.91437 0.92290 0.92855 0.93389 0.93989 0.94820 0.95260 0.96230 0.96391 0.96705 0.97677 0.98332 0.98502 0.99183 1.00047 1.01460 1.02082 1.02672 1.03193 1.03503 1.04091 1.04522 1.05065 1.05688 1.06337 1.07022 1.07576 1.08679 1.09235 1.09809 1.10846 1.11349 1.11795 1.12837 1.13446 1.13964 1.14434 1.14745 1.15116 1.15702 1.16675 1.17883 1.18605 1.19151 1.20097 1.20805 1.21615 1.23016 1.23444 1.23537 1.24675 1.26093 1.27506 1.28633 1.28796 1.30926 1.31204 1.33334 1.34047 1.35633 1.36447 1.37646 1.40042 1.41012 1.42060 1.43190 1.43941 1.44794 1.46414 1.46735 1.46967 1.48606 1.48935 1.50365 1.50597 1.51053 1.52168 1.52382 1.53253 1.54080 1.54599 1.54952 1.55534 1.56303 1.56750 1.57594 1.57723 1.57908 1.59055 1.59760 1.60418 1.61127 1.61828 1.62723 1.63588 1.63980 1.64279 1.64580 1.65534 1.66202 1.66630 1.67090 1.68686 1.68966 1.69420 1.69546 1.70135 1.71026 1.71592 1.72512 1.73550 1.74595 1.75202 1.75839 1.76351 1.77544 1.78199 1.79342 1.80114 1.80685 1.81402 1.81611 1.82507 1.82792 1.84083 1.85421 1.85984 1.87566 1.88059 1.89093 1.89929 1.90655 1.91133 1.92242 1.92319 1.93483 1.94198 1.94424 1.95534 1.96171 1.96258 1.97278 1.97891 1.98657 1.99480 2.00583 2.00709 2.01211 2.01772 2.02416 2.02665 2.03744 2.04366 2.05584 2.07306 2.07668 2.08509 2.09606 2.10454 2.11349 2.12155 2.12338 2.12669 2.14333 2.15378 2.15627 2.17035 2.19378 2.20955 2.21353 2.22105 2.22516 2.23621 2.25262 2.27672 2.28892 2.32972 2.33164 2.34507 2.35946 2.36844 2.39645 2.40639 2.41864 2.43309 2.44584 2.45708 2.46238 2.46558 2.47383 2.48314 2.48961 2.49618 2.50244 2.50987 2.51841 2.53481 2.55003 2.55959 2.58257 2.58911 2.60237 2.61090 2.62085 2.63376 2.64867 2.64925 2.65232 2.66387 2.66760 2.67792 2.68543 2.68942 2.69612 2.72102 2.72490 2.74680 2.75966 2.76556 2.77068 2.77364 2.77781 2.79018 2.79445 2.79564 2.80397 2.81217 2.81755 2.82557 2.83189 2.84038 2.85052 2.86064 2.86365 2.86914 2.87416 2.88116 2.89653 2.90351 2.91016 2.91663 2.91912 2.92408 2.93575 2.94031 2.95327 2.95806 2.96824 2.97756 2.98718 3.00075 3.00308 3.01437 3.02629 3.03011 3.05329 3.05971 3.07147 3.07884 3.08938 3.09515 3.11565 3.12819 3.13137 3.16716 3.17158 3.18135 3.18745 3.20162 3.22133 3.24885 3.25426 3.28122 3.31227 3.31920 3.35474 3.36150 3.37434 3.38740 3.41075 3.41478 3.45176 3.46596 3.48352 3.52665 3.53360 3.55062 3.56057 3.56879 3.58986 3.60995 3.65654 3.67707 3.69445 3.70840 3.71689 3.75098 3.76658 3.78229 3.79539 3.83928 3.84244 3.85369 3.85644 3.89302 3.92274 3.94316 3.99790 4.00348 4.01520 4.03409 4.03827 4.08796 4.11131 4.14530 4.16653 4.17489 4.18549 4.19354 4.24548 4.25715 4.30675 4.35285 4.39913 4.47967 4.60662 4.81154 4.85022 4.85538 4.97438 4.99914 5.05047 5.09593 5.18838 5.21091 5.42041 5.44355 5.49498 5.51685 5.64135 5.77479 5.85838 5.91466 23.65393 23.68536 23.73265 23.81877 23.89636 23.92563 23.94372 23.96139 23.97375 23.98388 23.98808 23.99908 24.01916 24.05776 24.08371 24.09085 24.10495 24.10904 24.18443 24.20210 35.53929 35.56622 35.60225 49.88250 49.93351 50.00369 50.02902 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.017048 0.049462 -0.225195 -0.393469 0.093593 -0.164594 -0.265140 1.067842 0.005757 -0.158025 -0.694660 -0.315203 -0.739749 1.019871 0.317378 -0.571295 -0.794499 -0.388149 0.540360 -0.578077 -0.275668 0.011901 -0.353333 -0.165680 -0.589524 -0.224248 0.261729 0.179482 0.172763 0.179767 0.203438 0.201947 0.202095 0.186402 0.195611 0.182709 0.159086 0.155229 0.170731 0.164888 0.158342 0.186256 0.163417 0.161481 0.157838 0.330086 -0.00000 4.12836178e-02 7.67603630e-01 1.22585715e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1049 1.9511 3.1158 3.6778 -157.7621 -152.4187 -154.2011 9.0856 12.5351 0.1175 -2.9681 2.3753 0.5929 9.0856 12.5351 0.1175 30.9572 36.5808 22.5344 21.5311 1.2763 80.2766 -22.7846 2.6159 -13.9394 13.1902 -9317.1655 -2810.8090 -1056.0840 750.3027 336.1480 -33.6730 -36.0062 78.4007 17.9937 -1997.4390 -2032.8008 -604.4792 33.8224 43.8218 -28.5197 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1239.0680103 8.824E-9 6.433E-6 -3.728454,3.4852325,0.2432215,8.5221884,-7.1291475,-0.2755275 C01 [X(C20H19N3O4)] 0.0500127 -1.0782632 0.9635832 -0.000006255 0.000004255 -0.000009514 0.000007346 0.000008745 -0.000001464 0.000004962 0.000003684 -0.000012646 -0.000008438 0.000006707 -0.000022746 -0.000002902 0.000012456 0.000004360 0.000006232 0.000005620 -0.000000058 -0.000008205 -0.000007154 0.000005779 -0.000002697 -0.000011257 0.000004428 0.000014443 0.000003854 0.000011443 -0.000012909 -0.000000798 0.000005719 0.000005600 -0.000000047 0.000007364 -0.000002269 -0.000008322 -0.000004568 0.000006286 -0.000000540 -0.000004156 -0.000001501 -0.000001214 -0.000011773 0.000001770 -0.000009826 0.000002099 -0.000009980 0.000006764 0.000016815 0.000001646 -0.000001048 0.000005563 -0.000004220 -0.000006327 0.000000387 -0.000010792 0.000003771 -0.000014809 0.000001416 -0.000000523 -0.000001478 0.000002218 0.000000400 0.000006689 0.000001649 -0.000000106 -0.000000605 -0.000003269 -0.000002160 0.000004084 0.000001627 -0.000000719 0.000000704 0.000000999 -0.000000373 -0.000007055 0.000002958 0.000000347 -0.000006565 0.000020094 -0.000011414 0.000031070 -0.000002236 0.000000711 0.000002961 -0.000002304 0.000001428 0.000005640 -0.000001400 -0.000000461 0.000005114 0.000000878 0.000003755 0.000000244 0.000003844 0.000004552 0.000001912 0.000001393 0.000005101 0.000001499 -0.000004988 0.000002646 0.000003073 0.000000796 -0.000005388 0.000000365 -0.000002740 -0.000001074 0.000001302 0.000001924 -0.000000625 0.000001600 -0.000000992 -0.000002465 -0.000002451 -0.000000632 -0.000000227 -0.000001093 -0.000001633 -0.000002047 -0.000005859 0.000002747 0.000001873 -0.000002834 -0.000000227 0.000000097 -0.000003353 0.000002517 -0.000000847 -0.000003330 -0.000001367 -0.000001851 -0.000002941 -0.000000316 -0.000000908 -0.000005148 -0.000001070 0.000000956 -0.000005769 346.23169999999976 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;5;6;7;1;2;3;4;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2825,-.1295,-.9801;.7315,1.8906,.8163;-5.4501,-1.419,.0293;-5.2535,-.4036,-1.9627;3.4699,-.9506,-1.022;4.7397,-.6301,-.6532;1.8168,2.7432,1.0498;3.2978,1.003,.0184;2.5838,-.0107,-.6299;4.6514,.5452,-.0435;5.8695,1.2231,.4939;3.1872,-2.2,-1.71;2.9348,2.2581,.6447;-1.6298,1.6852,.875;.4877,-1.048,-.29;-.453,2.4425,1.4253;-2.0349,1.8959,-.4489;-2.313,.7535,1.6579;-3.7854,.2518,-.1895;-3.102,1.1864,-.9793;-3.3869,.0407,1.1346;-.676,-1.4509,-.9362;.8215,-1.526,.9729;-1.5207,-2.3581,-.3036;-.0321,-2.441,1.5907;-1.2012,-2.8611,.9587;-4.884,-.5268,-.8084;5.7952,1.3734,1.5749;6.7535,.6166,.2891;6.0111,2.2058,.0337;3.002,-3.0014,-.9909;2.3104,-2.0708,-2.3432;4.0482,-2.4514,-2.3275;3.7627,2.9327,.8478;-.5185,3.5044,1.17;-.386,2.3415,2.5129;-1.5025,2.6134,-1.0636;-1.9949,.5743,2.6788;-3.4088,1.3424,-2.0062;-3.899,-.6893,1.7472;-.9084,-1.0472,-1.9139;1.7252,-1.1915,1.4671;-2.4354,-2.6661,-.7975;.2215,-2.8185,2.5752;-1.8632,-3.5662,1.4482;-6.15,-1.8911,-.4514; Gaussian 16 GINC-GARGANTA APULGAR Optimization Fenpyroximate_E CONF37 octanol EM64L-G16RevC.01 132 C1[X(C20H19N3O4)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.23169999999976 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;5;6;7;1;2;3;4;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2825,-.1295,-.9801;.7315,1.8906,.8163;-5.4501,-1.419,.0293;-5.2535,-.4036,-1.9627;3.4699,-.9506,-1.022;4.7397,-.6301,-.6532;1.8168,2.7432,1.0498;3.2978,1.003,.0184;2.5838,-.0107,-.6299;4.6514,.5452,-.0435;5.8695,1.2231,.4939;3.1872,-2.2,-1.71;2.9348,2.2581,.6447;-1.6298,1.6852,.875;.4877,-1.048,-.29;-.453,2.4425,1.4253;-2.0349,1.8959,-.4489;-2.313,.7535,1.6579;-3.7854,.2518,-.1895;-3.102,1.1864,-.9793;-3.3869,.0407,1.1346;-.676,-1.4509,-.9362;.8215,-1.526,.9729;-1.5207,-2.3581,-.3036;-.0321,-2.441,1.5907;-1.2012,-2.8611,.9587;-4.884,-.5268,-.8084;5.7952,1.3734,1.5749;6.7535,.6166,.2891;6.0111,2.2058,.0337;3.002,-3.0014,-.9909;2.3104,-2.0708,-2.3432;4.0482,-2.4514,-2.3275;3.7627,2.9327,.8478;-.5185,3.5044,1.17;-.386,2.3415,2.5129;-1.5025,2.6134,-1.0636;-1.9949,.5743,2.6788;-3.4088,1.3424,-2.0062;-3.899,-.6893,1.7472;-.9084,-1.0472,-1.9139;1.7252,-1.1915,1.4671;-2.4354,-2.6661,-.7975;.2215,-2.8185,2.5752;-1.8632,-3.5662,1.4482;-6.15,-1.8911,-.4514; Optimization Fenpyroximate_E CONF37 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 R47 R48 1 1 2 2 3 3 4 5 5 5 6 7 8 8 8 10 11 11 11 12 12 12 13 14 14 14 15 15 16 16 17 17 18 18 19 19 19 20 21 22 22 23 23 24 24 25 25 26 9 15 7 16 27 46 27 6 9 12 10 13 9 10 13 11 28 29 30 31 32 33 34 16 17 18 22 23 35 36 20 37 21 38 20 21 27 39 40 24 41 25 42 26 43 26 44 45 1.3528 1.397 1.3997 1.4417 1.3485 0.9715 1.2182 1.3606 1.35 1.454 1.327 1.2843 1.3992 1.4303 1.4489 1.494 1.094 1.0915 1.0943 1.0926 1.0893 1.0889 1.087 1.5038 1.4005 1.3956 1.3907 1.391 1.0941 1.0943 1.3868 1.0845 1.3911 1.0843 1.4015 1.3988 1.4819 1.0831 1.0819 1.3917 1.083 1.3956 1.083 1.3958 1.0842 1.3938 1.0845 1.084 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 7 27 6 6 9 5 2 9 9 10 1 1 5 6 6 8 10 10 10 28 28 29 5 5 5 31 31 32 7 7 8 16 16 17 1 1 22 2 2 2 14 14 35 14 14 20 14 14 21 20 20 21 17 17 19 18 18 19 15 15 24 15 15 25 22 22 26 23 23 26 24 24 25 3 3 4 1 2 3 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 15 16 46 9 12 12 10 13 10 13 13 5 8 8 8 11 11 28 29 30 29 30 30 31 32 33 32 33 33 8 34 34 17 18 18 22 23 23 14 35 36 35 36 36 20 37 37 21 38 38 21 27 27 19 39 39 19 40 40 24 41 41 25 42 42 26 43 43 26 44 44 25 45 45 4 19 19 118.5 109.4755 108.4581 111.7098 120.8036 127.4497 105.7254 113.1001 103.3551 134.4333 122.2112 119.6773 132.4089 107.7 111.4941 120.8516 127.6504 111.2497 109.9267 111.2053 108.466 107.5155 108.3734 110.5951 109.2427 108.2375 109.4616 109.7548 109.5268 132.9667 111.6979 115.3119 119.7768 120.9313 119.2816 115.9132 122.5382 121.5447 107.1912 108.7914 109.5274 110.8895 111.4162 108.9726 120.4767 119.5561 119.965 120.5955 119.6657 119.7335 119.6777 118.4565 121.8204 120.0545 120.4547 119.4887 119.9133 119.878 120.1979 119.0462 119.4128 121.5392 118.7131 120.563 120.7236 120.4657 119.3551 120.1776 120.6591 119.147 120.1927 119.5674 120.1971 120.2326 121.8809 113.5407 124.5751 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 15 15 9 9 16 7 7 7 46 46 9 12 6 6 12 12 6 6 6 9 9 9 5 5 2 2 10 10 13 13 9 9 13 13 9 9 10 10 6 6 6 8 8 8 17 17 17 18 18 18 16 16 18 18 16 16 17 17 1 1 23 23 1 1 22 22 14 14 37 37 14 14 38 38 21 21 27 27 20 20 27 27 20 20 21 21 15 15 41 41 15 15 42 42 22 22 43 43 23 23 44 44 1 1 1 1 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 9 9 15 15 7 16 16 16 27 27 6 6 9 9 9 9 12 12 12 12 12 12 10 10 13 13 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 11 11 16 16 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 23 23 23 23 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 27 27 27 27 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 5 8 22 23 13 14 35 36 4 19 10 10 1 8 1 8 31 32 33 31 32 33 8 11 8 34 1 5 1 5 6 11 6 11 7 34 7 34 28 29 30 28 29 30 2 35 36 2 35 36 20 37 20 37 21 38 21 38 24 41 24 41 25 42 25 42 19 39 19 39 19 40 19 40 17 39 17 39 18 40 18 40 3 4 3 4 26 43 26 43 26 44 26 44 25 45 25 45 24 45 24 45 76.5898 -109.4437 -159.8497 20.8473 173.8813 166.5702 46.6015 -72.4145 -0.0867 -179.4519 -1.2866 -179.2361 176.231 0.9038 -5.9875 178.6852 88.036 -151.4228 -32.2284 -89.5642 30.9771 150.1714 1.1663 -179.4953 -1.205 -179.3137 -174.6631 -0.1639 5.1164 179.6156 -0.6398 -179.9224 179.5463 0.2637 16.2559 -165.6881 -163.9976 14.0584 -119.5289 0.6344 120.6532 59.6936 179.8569 -60.1244 -72.3913 46.228 167.7947 106.4269 -134.9538 -13.3871 178.7482 -0.7083 -0.0896 -179.5461 -178.9284 0.2325 -0.1044 179.0565 -179.5867 -0.0779 -0.2763 179.2326 179.8992 0.0811 0.6349 -179.1832 0.0953 -179.3847 179.5496 0.0696 0.291 179.0964 -178.8693 -0.0639 0.0914 179.5764 -177.5031 1.9819 -0.2833 -179.0848 177.2277 -1.5738 178.437 -0.9083 0.8967 -178.4487 -0.2982 179.2367 -179.7962 -0.2613 -0.4266 179.9878 179.3913 -0.1944 0.4982 179.8909 -179.0328 0.3599 -0.1301 -179.5225 179.4512 0.0587 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00068 0.00099 0.00135 0.00307 0.00404 0.00659 0.00906 0.00996 0.01399 0.01467 0.01561 0.01665 0.01711 0.01719 0.01738 0.01786 0.01847 0.01988 0.02025 0.02173 0.02218 0.02312 0.02422 0.02564 0.02600 0.02625 0.02708 0.02814 0.02862 0.02962 0.03218 0.03564 0.04282 0.04635 0.05616 0.05662 0.05835 0.05928 0.05977 0.06140 0.07009 0.07731 0.09905 0.10643 0.10994 0.11293 0.11381 0.11584 0.11685 0.11930 0.12120 0.12214 0.12387 0.12705 0.13128 0.13183 0.13992 0.14606 0.15130 0.15332 0.15868 0.16254 0.17759 0.17775 0.17890 0.17984 0.18174 0.19226 0.19278 0.19362 0.19478 0.19659 0.19776 0.20337 0.20500 0.22098 0.23484 0.24188 0.24358 0.25178 0.26825 0.27207 0.28812 0.29921 0.30539 0.30967 0.31774 0.32055 0.32459 0.32803 0.32934 0.33032 0.33558 0.33680 0.34415 0.34526 0.34606 0.34659 0.35310 0.35484 0.35577 0.35622 0.35725 0.35771 0.35801 0.35851 0.36062 0.36296 0.36354 0.37504 0.39415 0.39778 0.40487 0.40579 0.41203 0.42022 0.43786 0.44081 0.44520 0.45978 0.46228 0.46368 0.46572 0.46770 0.49994 0.50279 0.50715 0.51621 0.55151 0.66492 0.80177 3.24182 Angle between quadratic step and forces= 83.47 degrees. 1 2 0.00067002 0.00000027 0.00000015 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 R47 R48 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 2.55635 2.63999 2.64506 2.72444 2.54829 1.83580 2.30215 2.57113 2.55109 2.74772 2.50774 2.42696 2.64417 2.70280 2.73801 2.82322 2.06730 2.06255 2.06797 2.06466 2.05842 2.05771 2.05422 2.84171 2.64647 2.63731 2.62796 2.62855 2.06759 2.06784 2.62066 2.04947 2.62874 2.04897 2.64849 2.64340 2.80042 2.04672 2.04447 2.62997 2.04655 2.63726 2.04655 2.63776 2.04885 2.63388 2.04942 2.04841 2.06822 1.91071 1.89295 1.94970 2.10842 2.22442 1.84526 1.97397 1.80389 2.34630 2.13299 2.08876 2.31097 1.87972 1.94594 2.10926 2.22792 1.94167 1.91858 1.94090 1.89309 1.87650 1.89147 1.93025 1.90665 1.88910 1.91047 1.91558 1.91160 2.32071 1.94950 2.01257 2.09050 2.11065 2.08186 2.02307 2.13870 2.12136 1.87084 1.89877 1.91161 1.93539 1.94458 1.90193 2.10271 2.08665 2.09378 2.10479 2.08856 2.08974 2.08877 2.06746 2.12617 2.09535 2.10233 2.08547 2.09288 2.09227 2.09785 2.07775 2.08415 2.12126 2.07193 2.10422 2.10702 2.10252 2.08314 2.09749 2.10590 2.07951 2.09776 2.08685 2.09784 2.09846 2.12722 1.98166 2.17424 1.33674 -1.91015 -2.78990 0.36385 3.03480 2.90720 0.81335 -1.26387 -0.00151 -3.13203 -0.02246 -3.12826 3.07581 0.01577 -0.10450 3.11864 1.53652 -2.64283 -0.56249 -1.56319 0.54065 2.62099 0.02036 -3.13278 -0.02103 -3.12961 -3.04845 -0.00286 0.08930 3.13488 -0.01117 -3.14024 3.13367 0.00460 0.28372 -2.89180 -2.86230 0.24537 -2.08617 0.01107 2.10580 1.04185 3.13909 -1.04937 -1.26347 0.80683 2.92857 1.85750 -2.35539 -0.23365 3.11974 -0.01236 -0.00156 -3.13367 -3.12289 0.00406 -0.00182 3.12512 -3.13438 -0.00136 -0.00482 3.12820 3.13983 0.00142 0.01108 -3.12734 0.00166 -3.13085 3.13373 0.00122 0.00508 3.12582 -3.12186 -0.00111 0.00160 3.13420 -3.09801 0.03459 -0.00494 -3.12562 3.09321 -0.02747 3.11431 -0.01585 0.01565 -3.11452 -0.00520 3.12827 -3.13804 -0.00456 -0.00745 3.14138 3.13097 -0.00339 0.00870 3.13969 -3.12471 0.00628 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3.13387 0.00473 0.28422 -2.89132 -2.86205 0.24559 -2.08697 0.01031 2.10502 1.04114 3.13841 -1.05006 -1.26400 0.80621 2.92805 1.85687 -2.35610 -0.23426 3.11973 -0.01238 -0.00148 -3.13359 -3.12282 0.00413 -0.00185 3.12510 -3.13438 -0.00132 -0.00485 3.12821 3.13986 0.00139 0.01113 -3.12734 0.00161 -3.13090 3.13367 0.00117 0.00503 3.12582 -3.12191 -0.00112 0.00158 3.13417 -3.09805 0.03454 -0.00487 -3.12560 3.09330 -0.02743 3.11360 -0.01664 0.01492 -3.11532 -0.00522 3.12831 -3.13809 -0.00456 -0.00748 3.14136 3.13098 -0.00336 0.00872 3.13970 -3.12474 0.00625 -0.00227 -3.13325 3.13200 0.00102 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000007 0.002664 0.000670 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.049188e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 735 A 708 A 708 1124 735 96 96 2479.4325451330 46 46 46 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0539086975 PCM SMD-Coulomb. 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2.665505 9.876166 10.443523 9.676811 7.810118 6.668727 8.372704 7.880657 4.807981 5.527864 2.477456 4.953663 0.000000 5.882146 5.381843 2.426890 3.959822 7.876406 8.966227 6.703614 7.592518 6.938113 8.822674 10.032498 8.028053 7.523572 3.398257 4.849926 4.667622 3.870486 2.145920 2.156295 3.404024 1.081885 4.262504 4.856264 3.556293 4.248061 3.551986 2.743732 9.912720 10.830877 10.465566 7.776053 7.562821 9.103081 8.522300 5.417393 4.702432 4.954965 2.467780 4.296132 0.000000 2.552310 4.332945 4.953914 4.392767 4.469280 5.802141 5.529687 5.062537 3.862391 6.078274 7.542624 4.259679 5.678258 3.970417 2.141505 4.851411 3.475193 4.239480 3.596969 3.267181 4.076755 1.082986 3.399314 2.164838 3.872042 3.409928 4.159071 7.935341 8.144116 7.890176 4.467913 3.404771 5.168221 6.729519 5.511821 5.599362 3.804764 4.990306 3.459876 4.740855 0.000000 2.704200 3.303103 7.321495 7.815825 3.049211 3.728021 3.957812 3.063939 2.555186 3.722982 4.894098 3.639881 3.746927 4.458904 2.153978 4.237013 5.228934 4.486286 5.932514 5.911122 5.269017 3.407198 1.082986 3.877176 2.159821 3.407349 7.021481 4.811971 5.471837 5.653775 3.308715 3.953965 4.624121 4.641543 5.212858 4.246567 5.594632 4.292539 6.696467 5.653536 4.288135 0.000000 4.504546 5.779092 3.365544 3.797116 6.153577 7.459839 7.124217 6.855518 5.680806 7.816917 9.260935 5.715296 7.427532 4.730734 3.379394 5.913464 4.592764 4.211597 3.272061 3.913999 3.459067 2.142842 3.878362 1.084203 3.395562 2.155311 3.251471 9.470448 9.818048 9.786244 5.451217 5.026582 6.665179 8.512993 6.754356 6.343100 5.367932 4.772733 4.298491 3.539117 2.489808 4.961241 0.000000 4.582230 5.052698 6.372389 7.510015 5.194345 5.968759 5.983657 5.532180 4.872065 6.147865 7.250237 5.247998 6.071342 5.157617 3.378619 5.427269 6.038385 4.474875 5.755528 6.302346 4.823999 3.873768 2.144321 3.396305 1.084508 2.153875 6.539640 7.045474 7.726188 8.076045 4.525678 5.395678 6.230176 6.971396 6.519289 5.196041 6.761564 4.053932 7.175094 4.711433 4.956461 2.477138 4.296237 0.000000 5.253836 6.075238 4.414675 5.755886 6.433115 7.525611 7.314985 7.039719 6.060964 7.846556 9.145586 6.111269 7.588760 5.287683 3.858628 6.171985 5.784657 4.348098 4.577568 5.478542 3.928061 3.401374 3.405271 2.155327 2.153855 1.083973 4.843067 9.114078 9.648174 9.865145 5.471586 5.833485 7.102333 8.616653 7.202690 6.181946 6.680301 4.321493 6.198091 3.537004 4.308192 4.303039 2.486072 2.484993 0.000000 7.656667 7.953849 0.971466 2.302269 9.682573 10.964328 9.338081 9.892259 8.935644 11.080218 12.452259 9.426723 10.047477 5.914498 6.692908 7.399879 5.592376 5.115211 3.201863 4.363499 3.725869 5.513039 7.124864 4.655104 6.473072 5.236347 1.895184 12.547924 13.165763 12.841810 9.234856 8.671137 10.384415 11.100398 7.965851 7.741134 6.501132 5.756816 4.515284 3.368276 5.506827 8.135646 3.810260 7.114499 4.979020 0.000000 C20H19N3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.23169999999976 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;5;6;7;1;2;3;4;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2253,.514,-.9156;-.9119,-1.9705,.2422;5.5837,.7833,.3395;5.3217,.3863,-1.8541;-3.3181,1.5318,-.7039;-4.6201,1.2519,-.425;-2.0812,-2.7398,.2412;-3.3615,-.6409,-.2496;-2.5379,.4352,-.5982;-4.661,-.0492,-.1671;-5.9504,-.7225,.1738;-2.8993,2.8877,-1.0204;-3.1376,-2.0506,-.0009;1.4567,-2.0298,.3301;-.3547,1.1193,-.006;.2002,-2.7869,.6609;1.8622,-1.9046,-1.0045;2.2159,-1.4264,1.3337;3.7639,-.5834,-.3172;3.0043,-1.1877,-1.3282;3.365,-.709,1.0176;.8549,1.5657,-.5273;-.6613,1.2592,1.3435;1.775,2.1711,.3234;.2687,1.8752,2.182;1.4851,2.3335,1.6791;4.9459,.2209,-.7071;-5.9108,-1.1737,1.1695;-6.7653,.0034,.1552;-6.1817,-1.5191,-.5399;-2.6474,3.4349,-.1089;-2.0286,2.8512,-1.674;-3.7195,3.3866,-1.5343;-4.0325,-2.6675,.0156;.1633,-3.7371,.1198;.1243,-2.9856,1.7343;1.2714,-2.3654,-1.7886;1.8993,-1.5065,2.3676;3.3121,-1.0827,-2.3613;3.9368,-.2337,1.8035;1.063,1.428,-1.5812;-1.6027,.8939,1.735;2.7247,2.5098,-.0753;.0367,1.9881,3.2354;2.2057,2.8041,2.3382;6.3359,1.2968,.0014; 0.3849767 0.1223152 0.1063827 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= 708 RedAO= T EigKep= 1.07D-06 NBF= 708 NBsUse= 705 1.00D-06 EigRej= 9.47D-07 NBFU= 705 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= 723 723 723 723 723 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1239.06801029341 -1239.06801029335 0.000000000061 -1239.06801029 2 1.234022641990e+03 -7.849334855888e+03 2.896862256228e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323526464 LenY= 11322985504 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14262 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 138 IRICut= 345 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 5.85D-14 1.00D-09 XBig12= 3.47D+02 8.13D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 5.85D-14 1.00D-09 XBig12= 6.23D+01 1.70D+00. 138 vectors produced by pass 2 Test12= 5.85D-14 1.00D-09 XBig12= 5.34D-01 7.36D-02. 138 vectors produced by pass 3 Test12= 5.85D-14 1.00D-09 XBig12= 2.37D-03 3.90D-03. 138 vectors produced by pass 4 Test12= 5.85D-14 1.00D-09 XBig12= 5.52D-06 1.72D-04. 132 vectors produced by pass 5 Test12= 5.85D-14 1.00D-09 XBig12= 9.19D-09 4.96D-06. 55 vectors produced by pass 6 Test12= 5.85D-14 1.00D-09 XBig12= 1.33D-11 3.16D-07. 3 vectors produced by pass 7 Test12= 5.85D-14 1.00D-09 XBig12= 2.02D-14 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 880 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 374.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 450.386 53.399 344.478 -6.606 -5.560 329.626 471.815 58.441 383.538 -11.858 -4.100 406.002 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT65199.200S 2025-01-27T19:15:55.000 -19.18207 -19.17708 -19.16583 -19.12434 -14.39917 -14.36336 -14.33639 -10.31956 -10.27963 -10.24523 -10.22278 -10.21680 -10.21091 -10.20662 -10.19739 -10.19539 -10.18808 -10.18747 -10.18672 -10.18240 -10.18182 -10.18022 -10.17934 -10.17885 -10.17649 -10.17274 -10.16696 -1.11961 -1.11290 -1.08983 -1.05359 -1.02948 -0.88995 -0.87133 -0.86629 -0.85672 -0.80328 -0.78828 -0.76027 -0.75651 -0.75131 -0.74580 -0.70988 -0.69092 -0.65125 -0.64559 -0.62663 -0.61993 -0.61808 -0.59026 -0.58085 -0.56920 -0.54687 -0.53944 -0.52000 -0.50856 -0.49978 -0.49580 -0.49423 -0.48396 -0.47574 -0.47271 -0.46503 -0.45459 -0.44843 -0.44520 -0.43596 -0.43222 -0.43112 -0.43050 -0.42612 -0.42256 -0.41408 -0.40567 -0.40345 -0.39468 -0.38735 -0.38374 -0.37702 -0.37166 -0.36676 -0.36111 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49.88250 49.93351 50.00369 50.02902 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.017048 0.049462 -0.225195 -0.393469 0.093593 -0.164594 -0.265139 1.067842 0.005757 -0.158025 -0.694660 -0.315203 -0.739749 1.019871 0.317377 -0.571295 -0.794499 -0.388149 0.540360 -0.578077 -0.275668 0.011901 -0.353333 -0.165680 -0.589524 -0.224248 0.261729 0.179482 0.172763 0.179767 0.203438 0.201947 0.202095 0.186402 0.195611 0.182709 0.159086 0.155229 0.170731 0.164888 0.158342 0.186256 0.163417 0.161481 0.157838 0.330086 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O N N N C C C C C C C C C C C C C C C C C C C C 0.017048 0.049462 0.104890 -0.393469 0.093593 -0.164594 -0.265139 1.067842 0.005757 -0.158025 -0.162649 0.292277 -0.553347 1.019871 0.317377 -0.192976 -0.635413 -0.232920 0.540360 -0.407346 -0.110780 0.170243 -0.167077 -0.002263 -0.428044 -0.066410 0.261729 -0.00000 4.12833170e-02 7.67603693e-01 1.22585734e+00 4.50385852e+02 5.33985093e+01 3.44478167e+02 -6.60566950e+00 -5.56023223e+00 3.29625912e+02 -5.7212 -0.0007 0.0006 0.0009 2.7900 15.0102 17.7129 22.2145 34.4748 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.8145 22.1007 34.4452 36.4938 53.9879 60.6137 70.8553 74.5168 92.3884 111.7852 116.9173 124.5412 136.5201 144.5077 184.0074 191.1128 210.7566 219.4208 258.9723 261.8466 286.5898 309.3883 331.0773 352.5342 359.1864 390.4809 410.7754 416.1163 422.1538 495.6422 505.0499 514.2956 537.0680 550.8978 573.0328 585.0315 585.8908 613.0772 629.9824 635.7437 648.2717 678.3725 700.8116 705.8743 717.5538 748.9967 759.4688 761.6449 788.3522 799.5694 835.4276 847.8619 852.4500 855.6571 875.1539 910.9307 924.0737 935.6855 969.0122 983.5149 987.4930 1001.6423 1001.9818 1012.5086 1014.4361 1017.5499 1037.0272 1042.2270 1047.6277 1058.4593 1081.2446 1095.1647 1100.1200 1115.7452 1143.9847 1148.2235 1177.2753 1183.5947 1187.5680 1207.9764 1216.3484 1239.1044 1241.6634 1268.6476 1320.7370 1329.3356 1340.3278 1347.8650 1350.1150 1357.7951 1378.3586 1395.3030 1408.6205 1427.2192 1442.7579 1449.1566 1465.9347 1473.0769 1476.4966 1479.7069 1483.0171 1493.9423 1508.5673 1512.7767 1528.7116 1543.2688 1577.5445 1610.8354 1628.3187 1638.1406 1652.4367 1683.6558 1712.4941 3029.0217 3029.4370 3049.9428 3077.1678 3081.5166 3115.5075 3127.3672 3156.7904 3157.3917 3167.3368 3175.9736 3176.0331 3179.0354 3187.6465 3196.5180 3199.2664 3200.0457 3211.3764 3727.1151 5.5342 7.2014 5.5922 5.9926 5.0016 4.5624 4.7289 4.4503 4.7335 3.0892 2.1968 1.8929 1.0620 4.6456 4.2577 4.1848 4.9104 4.2551 5.0323 5.4516 4.4442 4.6266 3.8378 3.9046 4.2658 5.7414 3.0356 5.1001 2.9504 2.8928 3.0840 4.5402 4.9805 1.5364 4.7343 5.1720 5.2532 5.1135 5.7860 4.8942 6.8369 6.4480 2.1633 5.2244 4.1706 3.5068 2.0301 3.6789 4.3218 5.9014 1.2627 5.9213 2.8968 1.4500 2.4388 1.4395 4.4554 1.3777 5.3786 1.3589 1.3836 1.3499 1.3187 1.7960 5.9212 1.6408 2.9326 2.2495 3.5416 1.5154 3.8782 4.7837 1.5048 3.2198 1.3290 1.3684 1.1272 1.3116 1.6454 2.7365 1.2583 2.0459 1.3460 4.0786 6.6870 2.6809 1.4941 1.9471 3.1715 2.6581 1.4952 1.4705 1.3732 2.3209 2.6959 1.5146 1.0471 1.4701 1.3602 1.1371 2.1308 2.2715 1.0977 2.0747 2.9852 2.4982 6.8927 6.5014 5.8951 6.4107 5.8398 7.9609 9.7204 1.0387 1.0545 1.0371 1.1098 1.1013 1.1016 1.1000 1.0880 1.1060 1.0865 1.0899 1.0900 1.0907 1.0935 1.0945 1.0965 1.0937 1.0935 1.0655 0.0007 0.0021 0.0039 0.0047 0.0086 0.0099 0.0140 0.0146 0.0238 0.0227 0.0177 0.0173 0.0117 0.0572 0.0849 0.0901 0.1285 0.1207 0.1988 0.2202 0.2151 0.2609 0.2479 0.2859 0.3243 0.5158 0.3018 0.5203 0.3098 0.4187 0.4635 0.7075 0.8464 0.2747 0.9159 1.0430 1.0625 1.1324 1.3530 1.1654 1.6929 1.7483 0.6260 1.5337 1.2652 1.1591 0.6899 1.2574 1.5825 2.2229 0.5192 2.5079 1.2403 0.6255 1.1005 0.7038 2.2415 0.7107 2.9756 0.7745 0.7949 0.7980 0.7801 1.0848 3.5902 1.0009 1.8582 1.4397 2.2902 1.0003 2.6714 3.3804 1.0730 2.3616 1.0248 1.0629 0.9205 1.0826 1.3673 2.3527 1.0968 1.8508 1.2227 3.8676 6.8725 2.7912 1.5814 2.0842 3.4061 2.8873 1.6737 1.6868 1.6053 2.7853 3.3063 1.8740 1.3257 1.8795 1.7471 1.4669 2.7611 2.9869 1.4719 2.7975 4.1104 3.5056 10.1066 9.9394 9.2092 10.1358 9.3950 13.2959 16.7954 5.6152 5.7017 5.6842 6.1915 6.1612 6.2999 6.3385 6.3880 6.4963 6.4220 6.4774 6.4781 6.4948 6.5465 6.5890 6.6125 6.5990 6.6443 8.7206 0.4368 0.3785 2.3327 1.2022 0.3449 0.2328 0.8641 0.2873 0.2169 1.3174 4.3326 4.0428 0.5930 4.0869 4.4460 4.7678 3.4626 1.1285 2.6822 2.0996 3.1919 5.2475 2.0544 0.6353 3.8013 2.1922 10.5041 23.7633 0.3441 61.9556 13.7559 21.3647 25.0503 67.6693 9.3653 19.9351 17.5006 7.6627 2.3514 30.2550 0.9694 7.2781 40.6824 14.1459 36.5568 62.8488 142.3619 97.7881 8.4489 16.6097 1.0232 49.7787 31.1296 12.1093 2.7466 5.3059 285.7364 46.1364 253.3029 0.0859 2.0156 0.4441 0.4414 83.3647 2.2277 1.6419 20.9802 16.7377 103.6013 2.2898 13.4413 347.0163 17.7524 11.7875 7.1595 3.2824 8.6765 94.6934 292.8647 207.4950 41.4775 8.8336 10.6145 150.6543 55.3264 1.3188 6.4264 4.7468 69.8263 179.9811 21.5800 85.0442 28.0269 69.8332 48.0624 100.2091 14.4542 44.4701 43.6839 7.7318 5.2072 65.5009 1.3006 192.9689 143.7251 5.2939 389.6351 23.2159 44.1342 17.8896 67.4233 144.6149 902.8790 25.3225 82.5850 37.2006 35.0142 15.4230 15.9805 9.7285 6.3521 5.0061 0.3900 12.6845 5.5651 8.2796 21.4197 2.9991 2.2596 3.6967 1.8346 226.8399 0.01 -0.05 -0.01 -0.01 -0.07 -0.04 -0.15 0.10 0.16 -0.01 0.10 0.14 0.04 -0.00 0.03 0.04 0.03 0.07 -0.04 -0.03 0.01 0.00 0.00 0.05 0.02 -0.02 0.02 0.02 0.04 0.08 0.01 0.07 0.13 0.06 -0.02 -0.00 -0.03 0.00 0.06 -0.02 -0.09 -0.09 0.04 -0.02 -0.06 -0.01 -0.13 -0.16 0.05 -0.07 -0.06 -0.10 -0.06 -0.04 -0.04 0.01 0.05 0.04 -0.02 0.00 -0.11 -0.01 0.03 0.01 -0.00 -0.11 0.08 -0.01 -0.05 0.02 0.04 -0.15 0.10 0.03 -0.09 0.07 0.05 -0.14 -0.06 0.07 0.12 0.03 0.08 0.13 0.03 0.09 0.15 -0.03 0.07 0.14 0.13 -0.02 -0.02 0.02 -0.04 -0.05 0.04 0.00 0.04 -0.04 0.03 0.10 -0.02 -0.06 -0.27 0.00 -0.25 -0.18 0.12 -0.09 -0.10 -0.15 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Gaussian 16 27-Jan-2025 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C20H19N3O4)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.23169999999976 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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 Fenpyroximate_E CONF37 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 735 A 708 A 708 1124 735 96 96 2479.4325451330 46 46 46 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0539086975 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.758913 0.000000 6.928906 7.055901 0.000000 6.615140 6.986225 2.244519 0.000000 2.336829 4.353274 8.993954 8.791021 0.000000 3.508556 4.957775 10.243089 10.081218 1.360586 0.000000 3.557849 1.399707 8.436424 8.304638 4.546375 4.777359 0.000000 2.518123 2.830222 9.076997 8.889766 2.220114 2.279816 2.507037 0.000000 1.352762 3.022833 8.182953 7.959475 1.349981 2.243324 3.315680 1.399235 0.000000 3.561143 4.232567 10.290938 10.133623 2.142647 1.327039 3.749825 1.430261 2.219918 0.000000 5.004226 5.191164 11.633112 11.506591 3.575015 2.454877 4.363953 2.624523 3.685256 1.493986 0.000000 2.906519 5.398729 8.845270 8.633479 1.454028 2.447772 5.824943 3.641312 2.514716 3.529488 4.875333 0.000000 3.327331 2.240344 9.176475 8.996281 3.655208 3.644778 1.284290 1.448894 2.625976 2.520750 3.115473 5.048134 0.000000 3.900736 2.370949 4.994609 5.054423 6.045896 6.947424 3.609545 5.047756 4.784835 6.449492 7.523138 6.706754 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AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;5;6;7;1;2;3;4;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2253,.514,-.9156;-.9119,-1.9705,.2422;5.5837,.7833,.3395;5.3217,.3863,-1.8541;-3.3181,1.5318,-.7039;-4.6201,1.2519,-.425;-2.0812,-2.7398,.2412;-3.3615,-.6409,-.2496;-2.5379,.4352,-.5982;-4.661,-.0492,-.1671;-5.9504,-.7225,.1738;-2.8993,2.8877,-1.0204;-3.1376,-2.0506,-.0009;1.4567,-2.0298,.3301;-.3547,1.1193,-.006;.2002,-2.7869,.6609;1.8622,-1.9046,-1.0045;2.2159,-1.4264,1.3337;3.7639,-.5834,-.3172;3.0043,-1.1877,-1.3282;3.365,-.709,1.0176;.8549,1.5657,-.5273;-.6613,1.2592,1.3435;1.775,2.1711,.3234;.2687,1.8752,2.182;1.4851,2.3335,1.6791;4.9459,.2209,-.7071;-5.9108,-1.1737,1.1695;-6.7653,.0034,.1552;-6.1817,-1.5191,-.5399;-2.6474,3.4349,-.1089;-2.0286,2.8512,-1.674;-3.7195,3.3866,-1.5343;-4.0325,-2.6675,.0156;.1633,-3.7371,.1198;.1243,-2.9856,1.7343;1.2714,-2.3654,-1.7886;1.8993,-1.5065,2.3676;3.3121,-1.0827,-2.3613;3.9368,-.2337,1.8035;1.063,1.428,-1.5812;-1.6027,.8939,1.735;2.7247,2.5098,-.0753;.0367,1.9881,3.2354;2.2057,2.8041,2.3382;6.3359,1.2968,.0014; 0.3849767 0.1223152 0.1063827 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= 708 RedAO= T EigKep= 1.07D-06 NBF= 708 NBsUse= 705 1.00D-06 EigRej= 9.47D-07 NBFU= 705 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= 723 723 723 723 723 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1239.06801029333 -1239.06801029330 0.000000000035 -1239.06801029 2 1.234022641779e+03 -7.849334852128e+03 2.896862252680e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323526464 LenY= 11322985504 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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0.36623 0.36887 0.37249 0.37353 0.38127 0.38525 0.38925 0.39597 0.40306 0.40728 0.41545 0.42300 0.42639 0.43097 0.43950 0.44426 0.44833 0.45518 0.45792 0.46704 0.47089 0.48158 0.48500 0.48700 0.49777 0.50298 0.51131 0.51717 0.52685 0.53691 0.53962 0.54102 0.54897 0.55714 0.55794 0.56505 0.57160 0.57473 0.57564 0.57808 0.58969 0.59638 0.60306 0.60777 0.60973 0.61233 0.61922 0.62302 0.62404 0.63115 0.63443 0.64010 0.64483 0.64940 0.65768 0.66020 0.66267 0.67016 0.67230 0.67849 0.68013 0.68324 0.69003 0.69095 0.70010 0.70469 0.70825 0.71362 0.71404 0.72254 0.72394 0.72668 0.73421 0.73623 0.74005 0.74490 0.74970 0.75441 0.76075 0.76359 0.76518 0.76961 0.76993 0.78195 0.78474 0.79356 0.79497 0.79955 0.81172 0.81479 0.82474 0.82976 0.83833 0.84298 0.84496 0.85184 0.85558 0.85938 0.87110 0.87944 0.88589 0.88719 0.89518 0.90267 0.90680 0.91068 0.91437 0.92290 0.92855 0.93389 0.93989 0.94820 0.95260 0.96230 0.96391 0.96705 0.97677 0.98332 0.98502 0.99183 1.00047 1.01460 1.02082 1.02672 1.03193 1.03503 1.04091 1.04522 1.05065 1.05688 1.06337 1.07022 1.07576 1.08679 1.09235 1.09809 1.10846 1.11349 1.11795 1.12837 1.13446 1.13964 1.14434 1.14745 1.15116 1.15702 1.16675 1.17883 1.18605 1.19151 1.20097 1.20805 1.21615 1.23016 1.23444 1.23537 1.24675 1.26093 1.27506 1.28633 1.28796 1.30926 1.31204 1.33334 1.34047 1.35633 1.36447 1.37646 1.40042 1.41012 1.42060 1.43190 1.43941 1.44794 1.46414 1.46735 1.46967 1.48606 1.48935 1.50365 1.50597 1.51053 1.52168 1.52382 1.53253 1.54080 1.54599 1.54952 1.55534 1.56303 1.56750 1.57594 1.57723 1.57908 1.59055 1.59760 1.60418 1.61127 1.61828 1.62723 1.63588 1.63980 1.64279 1.64580 1.65534 1.66202 1.66630 1.67090 1.68686 1.68966 1.69420 1.69546 1.70135 1.71026 1.71592 1.72512 1.73550 1.74595 1.75202 1.75839 1.76351 1.77544 1.78199 1.79342 1.80114 1.80685 1.81402 1.81611 1.82507 1.82792 1.84083 1.85421 1.85984 1.87566 1.88059 1.89093 1.89929 1.90655 1.91133 1.92242 1.92319 1.93483 1.94198 1.94424 1.95534 1.96171 1.96258 1.97278 1.97891 1.98657 1.99480 2.00583 2.00709 2.01211 2.01772 2.02416 2.02665 2.03744 2.04366 2.05584 2.07306 2.07668 2.08509 2.09606 2.10454 2.11349 2.12155 2.12338 2.12669 2.14333 2.15378 2.15627 2.17035 2.19378 2.20955 2.21353 2.22105 2.22516 2.23621 2.25262 2.27672 2.28892 2.32972 2.33164 2.34507 2.35946 2.36844 2.39645 2.40639 2.41864 2.43309 2.44584 2.45708 2.46238 2.46558 2.47383 2.48314 2.48961 2.49618 2.50244 2.50987 2.51841 2.53481 2.55003 2.55959 2.58257 2.58911 2.60237 2.61090 2.62085 2.63376 2.64867 2.64925 2.65232 2.66387 2.66760 2.67792 2.68543 2.68942 2.69612 2.72102 2.72490 2.74680 2.75966 2.76556 2.77068 2.77364 2.77781 2.79018 2.79445 2.79564 2.80397 2.81217 2.81755 2.82557 2.83189 2.84038 2.85052 2.86064 2.86365 2.86914 2.87416 2.88116 2.89653 2.90351 2.91016 2.91663 2.91912 2.92408 2.93575 2.94031 2.95327 2.95806 2.96824 2.97756 2.98718 3.00075 3.00308 3.01437 3.02629 3.03011 3.05329 3.05971 3.07147 3.07884 3.08938 3.09515 3.11565 3.12819 3.13137 3.16716 3.17158 3.18135 3.18745 3.20162 3.22133 3.24885 3.25426 3.28122 3.31227 3.31920 3.35474 3.36150 3.37434 3.38740 3.41075 3.41478 3.45176 3.46596 3.48352 3.52665 3.53360 3.55062 3.56057 3.56879 3.58986 3.60995 3.65654 3.67707 3.69445 3.70840 3.71689 3.75098 3.76658 3.78229 3.79539 3.83928 3.84244 3.85369 3.85644 3.89302 3.92274 3.94316 3.99790 4.00348 4.01520 4.03409 4.03827 4.08796 4.11131 4.14530 4.16653 4.17489 4.18549 4.19354 4.24548 4.25715 4.30675 4.35285 4.39913 4.47967 4.60662 4.81154 4.85022 4.85538 4.97438 4.99914 5.05047 5.09593 5.18838 5.21091 5.42041 5.44355 5.49498 5.51685 5.64135 5.77479 5.85838 5.91466 23.65393 23.68536 23.73265 23.81877 23.89636 23.92563 23.94372 23.96139 23.97375 23.98388 23.98808 23.99908 24.01916 24.05776 24.08371 24.09085 24.10495 24.10904 24.18443 24.20210 35.53929 35.56622 35.60225 49.88250 49.93351 50.00369 50.02902 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.017048 0.049462 -0.225195 -0.393469 0.093593 -0.164594 -0.265139 1.067842 0.005757 -0.158025 -0.694660 -0.315203 -0.739749 1.019871 0.317377 -0.571295 -0.794499 -0.388149 0.540360 -0.578077 -0.275668 0.011901 -0.353333 -0.165680 -0.589524 -0.224248 0.261729 0.179482 0.172763 0.179767 0.203438 0.201947 0.202095 0.186402 0.195611 0.182709 0.159086 0.155229 0.170731 0.164888 0.158342 0.186256 0.163417 0.161481 0.157838 0.330086 0.00000 0.1049 1.9511 3.1158 3.6778 -157.7621 -152.4187 -154.2011 9.0856 12.5351 0.1175 -2.9681 2.3753 0.5929 9.0856 12.5351 0.1175 30.9572 36.5807 22.5344 21.5311 1.2763 80.2766 -22.7846 2.6159 -13.9394 13.1902 -9317.1653 -2810.8090 -1056.0840 750.3027 336.1480 -33.6730 -36.0062 78.4007 17.9937 -1997.4390 -2032.8007 -604.4792 33.8224 43.8218 -28.5197 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA APULGAR 2025-01-27T00:00:00.000 0 Wavefunction Fenpyroximate_E CONF37 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1239.0680103 RMSD=6.152e-10 Dipole=0.050013,-1.0782633,0.9635834 Quadrupole=-3.7284548,3.4852334,0.2432215,8.522187,-7.1291466,-0.2755278 PG=C01 [X(C20H19N3O4)] 0 1.2825030577 -0.1294919716 -0.9800990515 0 0.7315212784 1.8906399408 0.8163110054 0 -5.4501015836 -1.419024998 0.0292934106 0 -5.2534997803 -0.4036403232 -1.9627429746 0 3.4699088463 -0.9506318426 -1.0220037126 0 4.73973406 -0.630139239 -0.6531912721 0 1.8167915982 2.7431951883 1.0498006319 0 3.2977742979 1.0030450476 0.0183919755 0 2.5837504149 -0.0107076202 -0.6299401739 0 4.6513719032 0.5452382655 -0.0435086469 0 5.8694742164 1.223070074 0.49385855 0 3.1872422473 -2.2000134104 -1.7100031815 0 2.9348471272 2.2581415336 0.6447383883 0 -1.6297794895 1.6851766581 0.8749819661 0 0.4876575282 -1.0480056107 -0.2900065866 0 -0.4529819634 2.4425159311 1.4253426097 0 -2.0349464694 1.8958631605 -0.4489181749 0 -2.3130137082 0.7535246494 1.6578757651 0 -3.7854171408 0.2518315836 -0.1895263042 0 -3.1019954273 1.1864264261 -0.979291248 0 -3.3868864309 0.0407384197 1.1346081578 0 -0.6759657799 -1.4508967746 -0.9362200361 0 0.8215371583 -1.5260371088 0.9728505029 0 -1.5207115283 -2.3581252753 -0.3035908765 0 -0.0321101959 -2.4410342051 1.5906728164 0 -1.2012146039 -2.8610765604 0.9586838109 0 -4.8839549614 -0.5267763154 -0.8084493455 0 5.7952196634 1.3733737673 1.5749054003 0 6.7535276792 0.6166204392 0.2890575227 0 6.0111249152 2.205773071 0.0336702081 0 3.0020120208 -3.0013980569 -0.9908522317 0 2.3103758728 -2.0707509909 -2.343175103 0 4.0481872963 -2.451361125 -2.327486902 0 3.7627261785 2.9327046173 0.8478348891 0 -0.5184626597 3.5044186558 1.1700493496 0 -0.3860420146 2.3415453675 2.5128678716 0 -1.5024946253 2.6134225759 -1.0635836569 0 -1.9949416649 0.5743130247 2.6788343257 0 -3.4087541561 1.3424495969 -2.0062356373 0 -3.8989971882 -0.6892659856 1.7472346841 0 -0.9084065784 -1.0472112934 -1.9139053034 0 1.725216264 -1.191488198 1.4671171179 0 -2.4354461356 -2.6661102069 -0.7974563332 0 0.2214956202 -2.8184786528 2.5752419149 0 -1.8631999741 -3.5661580183 1.4482065884 0 -6.1499721855 -1.8911182611 -0.4513889284 Gaussian 16 27-Jan-2025 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C20H19N3O4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.23169999999976 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;5;6;7;1;2;3;4;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2825,-.1295,-.9801;.7315,1.8906,.8163;-5.4501,-1.419,.0293;-5.2535,-.4036,-1.9627;3.4699,-.9506,-1.022;4.7397,-.6301,-.6532;1.8168,2.7432,1.0498;3.2978,1.003,.0184;2.5838,-.0107,-.6299;4.6514,.5452,-.0435;5.8695,1.2231,.4939;3.1872,-2.2,-1.71;2.9348,2.2581,.6447;-1.6298,1.6852,.875;.4877,-1.048,-.29;-.453,2.4425,1.4253;-2.0349,1.8959,-.4489;-2.313,.7535,1.6579;-3.7854,.2518,-.1895;-3.102,1.1864,-.9793;-3.3869,.0407,1.1346;-.676,-1.4509,-.9362;.8215,-1.526,.9729;-1.5207,-2.3581,-.3036;-.0321,-2.441,1.5907;-1.2012,-2.8611,.9587;-4.884,-.5268,-.8084;5.7952,1.3734,1.5749;6.7535,.6166,.2891;6.0111,2.2058,.0337;3.002,-3.0014,-.9909;2.3104,-2.0708,-2.3432;4.0482,-2.4514,-2.3275;3.7627,2.9327,.8478;-.5185,3.5044,1.17;-.386,2.3415,2.5129;-1.5025,2.6134,-1.0636;-1.9949,.5743,2.6788;-3.4088,1.3424,-2.0062;-3.899,-.6893,1.7472;-.9084,-1.0472,-1.9139;1.7252,-1.1915,1.4671;-2.4354,-2.6661,-.7975;.2215,-2.8185,2.5752;-1.8632,-3.5662,1.4482;-6.15,-1.8911,-.4514; 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 Fenpyroximate_E CONF37 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 735 A 708 A 708 1124 735 96 96 2479.4325451330 46 46 46 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0539086975 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.758913 0.000000 6.928906 7.055901 0.000000 6.615140 6.986225 2.244519 0.000000 2.336829 4.353274 8.993954 8.791021 0.000000 3.508556 4.957775 10.243089 10.081218 1.360586 0.000000 3.557849 1.399707 8.436424 8.304638 4.546375 4.777359 0.000000 2.518123 2.830222 9.076997 8.889766 2.220114 2.279816 2.507037 0.000000 1.352762 3.022833 8.182953 7.959475 1.349981 2.243324 3.315680 1.399235 0.000000 3.561143 4.232567 10.290938 10.133623 2.142647 1.327039 3.749825 1.430261 2.219918 0.000000 5.004226 5.191164 11.633112 11.506591 3.575015 2.454877 4.363953 2.624523 3.685256 1.493986 0.000000 2.906519 5.398729 8.845270 8.633479 1.454028 2.447772 5.824943 3.641312 2.514716 3.529488 4.875333 0.000000 3.327331 2.240344 9.176475 8.996281 3.655208 3.644778 1.284290 1.448894 2.625976 2.520750 3.115473 5.048134 0.000000 3.900736 2.370949 4.994609 5.054423 6.045896 6.947424 3.609545 5.047756 4.784835 6.449492 7.523138 6.706754 4.606204 0.000000 1.397023 3.149452 5.957902 6.014494 3.072316 4.287968 4.234960 3.492660 2.363292 4.464942 5.893741 3.260563 4.218186 3.648427 0.000000 3.925975 1.441712 6.467740 6.528760 5.735157 6.381678 2.320197 4.256731 4.411829 5.640179 6.506010 6.680921 3.481483 1.503766 4.001371 0.000000 3.922969 3.042068 4.783352 4.235383 6.223696 7.233167 4.219006 5.427100 5.000014 6.833403 7.988826 6.755575 5.101586 1.400450 3.880096 2.512826 0.000000 4.546028 3.357150 4.148924 4.805660 6.597583 7.549623 4.624266 5.850736 5.458613 7.172221 8.278195 7.093575 5.552510 1.395603 3.857916 2.523189 2.412642 0.000000 5.143367 4.909189 2.368717 2.393576 7.401263 8.583185 6.255203 7.125949 6.389772 8.443152 9.727654 7.545951 7.062806 2.799005 4.467532 4.302560 2.415424 2.415070 0.000000 4.577714 4.291381 3.649551 2.850344 6.910772 8.055990 5.543934 6.479665 5.820900 7.835912 9.091687 7.180280 6.342674 2.419608 4.284088 3.791741 1.386791 2.786493 1.401521 0.000000 5.128758 4.526006 2.758530 3.643529 7.255993 8.347950 5.864190 6.845193 6.226137 8.139784 9.353538 7.505461 6.717229 2.420539 4.269307 3.802743 2.788689 1.391070 1.398828 2.421226 0.000000 2.362972 4.027189 4.870894 4.806695 4.176829 5.484848 5.267687 4.766941 3.576828 5.758647 7.213737 4.010523 5.412427 3.745019 1.390659 4.559097 3.644872 3.777398 3.622916 3.583706 3.723224 0.000000 2.444758 3.421446 6.343123 6.839851 3.365176 4.335771 4.384381 3.665924 2.823217 4.471107 5.767902 3.639850 4.346694 4.041092 1.390970 4.192679 4.678710 3.935870 5.073063 5.153875 4.493526 2.427491 0.000000 3.644514 4.937483 4.053742 4.528411 5.234830 6.503948 6.244523 5.883787 4.739566 6.825817 8.250802 4.916078 6.485465 4.212982 2.397946 5.213004 4.287421 3.762640 3.457423 3.939654 3.362376 1.391718 2.794244 0.000000 3.698689 4.466114 5.730361 6.636313 4.616440 5.575371 5.530571 5.042011 4.204799 5.789938 7.032593 4.617010 5.637365 4.482229 2.397424 4.904440 5.194224 3.925843 4.950550 5.402535 4.197823 2.789285 1.395578 2.410610 0.000000 4.170046 5.131720 4.582174 5.567292 5.421468 6.547526 6.365888 6.004705 4.997428 6.845447 8.178689 5.178557 6.588775 4.567176 2.774661 5.376404 5.030400 3.845817 4.205554 4.873499 3.637120 2.419743 2.423645 1.395842 1.393790 0.000000 6.181626 6.325925 1.348496 1.218244 8.367335 9.625496 7.684127 8.364491 7.487644 9.625841 10.972429 8.291969 8.426220 4.279759 5.421686 5.782737 3.757033 3.785719 1.481918 2.477828 2.517689 4.310162 6.060049 3.862658 5.741130 4.704710 0.000000 5.399191 5.146268 11.689468 11.736564 4.189512 3.176874 4.240287 2.965992 4.134073 2.147897 1.093969 5.510106 3.135244 7.464431 6.124638 6.340777 8.104342 8.132315 9.806104 9.258472 9.288749 7.493897 5.788486 8.424707 6.964749 8.201243 11.105662 0.000000 5.665647 6.177838 12.374971 12.258884 3.867469 2.549040 5.428850 3.487810 4.315685 2.129496 1.091456 4.964681 4.171741 8.471420 6.509026 7.520560 8.911697 9.170310 10.556111 9.953126 10.191889 7.808541 6.344058 8.812683 7.555682 8.707508 11.744909 1.773255 0.000000 5.370387 5.346592 12.020769 11.733988 4.187495 3.182862 4.348997 2.968006 4.135222 2.147617 1.094323 5.515946 3.136819 7.704690 6.418764 6.616455 8.066486 8.604554 9.991994 9.225731 9.706805 7.683040 6.460672 8.813142 7.780602 8.862644 11.264047 1.764911 1.772510 0.000000 3.347338 5.687970 8.659262 8.708983 2.103697 2.959149 6.210424 4.140243 3.041287 4.024485 5.317221 1.092568 5.508396 6.848271 3.260200 6.885578 7.046120 7.026002 7.569334 7.402494 7.388518 3.991812 3.284401 4.619649 4.022956 4.635461 8.267134 5.789970 5.366758 6.100741 0.000000 2.585147 5.307330 8.141152 7.754753 2.084389 3.291381 5.910160 4.000022 2.693267 4.196681 5.618291 1.089270 5.296877 6.323634 2.929814 6.496726 6.180944 6.735033 6.869591 6.462441 7.000869 3.358866 3.675511 4.349680 4.593420 4.884481 7.516491 6.273555 5.821702 6.134623 1.781360 0.000000 3.854288 6.303706 9.840611 9.531400 2.071444 2.568726 6.585485 4.242545 3.314065 3.815756 4.977803 1.088893 5.679178 7.720496 4.335678 7.635070 7.709209 8.162064 8.558241 8.134878 8.571872 5.025353 4.707411 5.926001 5.656935 6.206690 9.262541 5.736670 4.855686 5.578269 1.784269 1.779072 0.000000 4.343949 3.205479 10.221730 10.016131 4.319993 3.987666 1.965545 2.151219 3.498211 2.698922 2.736154 5.763550 1.087045 5.534996 5.278903 4.283223 6.030723 6.505352 8.076984 7.315209 7.717685 6.488513 5.342902 7.565274 6.620397 7.630262 9.459196 2.662926 3.823790 2.499318 6.258836 6.109536 6.257182 0.000000 4.590416 2.071683 7.061351 6.892597 6.368648 6.933066 2.459133 4.706044 5.021932 6.079199 6.816709 7.386982 3.708707 2.152146 4.885551 1.094121 2.740115 3.320513 4.806325 4.082572 4.497354 5.386681 5.209604 6.127442 5.980123 6.405494 6.262788 6.675915 7.873841 6.753766 7.706419 7.171303 8.279998 4.331196 0.000000 4.592481 2.081002 6.778992 7.159559 6.180785 6.717769 2.674764 4.645912 4.922398 5.927674 6.667748 7.157287 3.811190 2.158790 4.484252 1.094252 3.419020 2.639326 4.819293 4.572295 4.024721 5.134480 4.334524 5.595250 4.883521 5.490653 6.284078 6.326541 7.674253 6.862113 7.232013 7.093672 8.127938 4.509333 1.781284 0.000000 3.909829 3.007864 5.747923 4.897060 6.117925 7.046597 3.937118 5.177506 4.875603 6.571759 7.661895 6.751345 4.768080 2.153109 4.238536 2.706555 1.084532 3.394481 3.398944 2.145187 3.873201 4.149465 5.165589 5.029335 5.895307 5.843841 4.621711 7.858497 8.601091 7.604250 7.198755 6.173882 7.619682 5.610527 2.598328 3.756513 0.000000 4.962336 3.554618 4.788694 5.754896 6.773939 7.609793 4.678366 5.939243 5.679319 7.182303 8.188043 7.335790 5.592463 2.149708 4.196336 2.727465 3.395722 1.084271 3.396659 3.870676 2.146357 4.348539 3.905689 4.209388 3.758872 3.923114 4.660466 7.908462 9.069098 8.588111 7.156945 7.124093 8.410551 6.485777 3.611363 2.395665 4.290241 0.000000 5.022695 5.040750 3.992020 2.540435 7.317304 8.492332 6.213515 7.013689 6.295660 8.333875 9.609903 7.492928 6.935952 3.403473 4.882801 4.660736 2.149151 3.869521 2.152151 1.083078 3.399975 4.051648 5.915956 4.489762 6.217252 5.597643 2.665505 9.876166 10.443523 9.676811 7.810118 6.668727 8.372704 7.880657 4.807981 5.527864 2.477456 4.953663 0.000000 5.882146 5.381843 2.426890 3.959822 7.876406 8.966227 6.703614 7.592518 6.938113 8.822674 10.032498 8.028053 7.523572 3.398257 4.849926 4.667622 3.870486 2.145920 2.156295 3.404024 1.081885 4.262504 4.856264 3.556293 4.248061 3.551986 2.743732 9.912720 10.830877 10.465566 7.776053 7.562821 9.103081 8.522300 5.417393 4.702432 4.954965 2.467780 4.296132 0.000000 2.552310 4.332945 4.953914 4.392767 4.469280 5.802141 5.529687 5.062537 3.862391 6.078274 7.542624 4.259679 5.678258 3.970417 2.141505 4.851411 3.475193 4.239480 3.596969 3.267181 4.076755 1.082986 3.399314 2.164838 3.872042 3.409928 4.159071 7.935341 8.144116 7.890176 4.467913 3.404771 5.168221 6.729519 5.511821 5.599362 3.804764 4.990306 3.459876 4.740855 0.000000 2.704200 3.303103 7.321495 7.815825 3.049211 3.728021 3.957812 3.063939 2.555186 3.722982 4.894098 3.639881 3.746927 4.458904 2.153978 4.237013 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4.296237 0.000000 5.253836 6.075238 4.414675 5.755886 6.433115 7.525611 7.314985 7.039719 6.060964 7.846556 9.145586 6.111269 7.588760 5.287683 3.858628 6.171985 5.784657 4.348098 4.577568 5.478542 3.928061 3.401374 3.405271 2.155327 2.153855 1.083973 4.843067 9.114078 9.648174 9.865145 5.471586 5.833485 7.102333 8.616653 7.202690 6.181946 6.680301 4.321493 6.198091 3.537004 4.308192 4.303039 2.486072 2.484993 0.000000 7.656667 7.953849 0.971466 2.302269 9.682573 10.964328 9.338081 9.892259 8.935644 11.080218 12.452259 9.426723 10.047477 5.914498 6.692908 7.399879 5.592376 5.115211 3.201863 4.363499 3.725869 5.513039 7.124864 4.655104 6.473072 5.236347 1.895184 12.547924 13.165763 12.841810 9.234856 8.671137 10.384415 11.100398 7.965851 7.741134 6.501132 5.756816 4.515284 3.368276 5.506827 8.135646 3.810260 7.114499 4.979020 0.000000 C20H19N3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.23169999999976 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;5;6;7;1;2;3;4;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2253,.514,-.9156;-.9119,-1.9705,.2422;5.5837,.7833,.3395;5.3217,.3863,-1.8541;-3.3181,1.5318,-.7039;-4.6201,1.2519,-.425;-2.0812,-2.7398,.2412;-3.3615,-.6409,-.2496;-2.5379,.4352,-.5982;-4.661,-.0492,-.1671;-5.9504,-.7225,.1738;-2.8993,2.8877,-1.0204;-3.1376,-2.0506,-.0009;1.4567,-2.0298,.3301;-.3547,1.1193,-.006;.2002,-2.7869,.6609;1.8622,-1.9046,-1.0045;2.2159,-1.4264,1.3337;3.7639,-.5834,-.3172;3.0043,-1.1877,-1.3282;3.365,-.709,1.0176;.8549,1.5657,-.5273;-.6613,1.2592,1.3435;1.775,2.1711,.3234;.2687,1.8752,2.182;1.4851,2.3335,1.6791;4.9459,.2209,-.7071;-5.9108,-1.1737,1.1695;-6.7653,.0034,.1552;-6.1817,-1.5191,-.5399;-2.6474,3.4349,-.1089;-2.0286,2.8512,-1.674;-3.7195,3.3866,-1.5343;-4.0325,-2.6675,.0156;.1633,-3.7371,.1198;.1243,-2.9856,1.7343;1.2714,-2.3654,-1.7886;1.8993,-1.5065,2.3676;3.3121,-1.0827,-2.3613;3.9368,-.2337,1.8035;1.063,1.428,-1.5812;-1.6027,.8939,1.735;2.7247,2.5098,-.0753;.0367,1.9881,3.2354;2.2057,2.8041,2.3382;6.3359,1.2968,.0014; 0.3849767 0.1223152 0.1063827 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= 708 RedAO= T EigKep= 1.07D-06 NBF= 708 NBsUse= 705 1.00D-06 EigRej= 9.47D-07 NBFU= 705 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= 723 723 723 723 723 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1239.06801029333 -1239.06801029 1 1.234022641547e+03 -7.849334852189e+03 2.896862252973e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323526464 LenY= 11322985504 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.9239 315.97 0.0062 0.000 96 97 0.69975 -1238.92380871 2 Singlet-A 4.0912 303.05 0.0064 0.000 95 97 0.69759 3 Singlet-A 4.6054 269.21 0.0549 0.000 91 97 -0.11919 93 97 0.58896 94 97 -0.33743 96 98 0.11111 4 Singlet-A 4.6872 264.52 0.1433 0.000 91 99 -0.10510 92 97 -0.41048 93 97 0.10711 94 97 0.19923 95 98 0.23506 96 98 0.42604 5 Singlet-A 4.7194 262.71 0.1360 0.000 91 97 0.13559 91 99 0.10261 92 97 0.41543 93 97 -0.17639 94 97 -0.10352 95 98 0.27297 96 98 0.39608 6 Singlet-A 4.7699 259.93 0.0255 0.000 92 97 0.26803 93 97 0.26109 94 97 0.54211 95 98 -0.21349 7 Singlet-A 4.7801 259.38 0.1127 0.000 91 97 -0.14745 93 97 0.12073 94 97 0.18075 95 98 0.55031 96 98 -0.31510 8 Singlet-A 4.9643 249.75 0.0004 0.000 88 97 0.68678 9 Singlet-A 4.9946 248.24 0.0086 0.000 95 99 0.14231 96 99 0.65338 96 100 0.10437 10 Singlet-A 5.0878 243.69 0.0264 0.000 93 101 -0.19988 95 99 0.55599 95 100 0.25565 96 99 -0.21631 PT27634.500S 2025-01-27T20:16:23.000 -19.18207 -19.17708 -19.16583 -19.12434 -14.39917 -14.36336 -14.33639 -10.31956 -10.27963 -10.24523 -10.22278 -10.21680 -10.21091 -10.20662 -10.19739 -10.19539 -10.18808 -10.18747 -10.18672 -10.18240 -10.18182 -10.18022 -10.17934 -10.17885 -10.17649 -10.17274 -10.16696 -1.11961 -1.11290 -1.08983 -1.05359 -1.02948 -0.88995 -0.87133 -0.86629 -0.85672 -0.80328 -0.78828 -0.76027 -0.75651 -0.75131 -0.74580 -0.70988 -0.69092 -0.65125 -0.64559 -0.62663 -0.61993 -0.61808 -0.59026 -0.58085 -0.56920 -0.54687 -0.53944 -0.52000 -0.50856 -0.49978 -0.49580 -0.49423 -0.48396 -0.47574 -0.47271 -0.46503 -0.45459 -0.44843 -0.44520 -0.43596 -0.43222 -0.43112 -0.43050 -0.42612 -0.42256 -0.41408 -0.40567 -0.40345 -0.39468 -0.38735 -0.38374 -0.37702 -0.37166 -0.36676 -0.36111 -0.35412 -0.35087 -0.34540 -0.33851 -0.31066 -0.29897 -0.29130 -0.28440 -0.27246 -0.26830 -0.25982 -0.25697 -0.23973 -0.23122 -0.06715 -0.03830 -0.02559 -0.01709 -0.01026 0.00001 0.00534 0.00725 0.01697 0.01958 0.02222 0.02998 0.03209 0.03581 0.03694 0.03882 0.04346 0.04813 0.05270 0.05506 0.05649 0.06198 0.06565 0.06919 0.07327 0.07512 0.07684 0.08281 0.08403 0.08609 0.09250 0.09350 0.09649 0.10062 0.10352 0.10856 0.10923 0.11665 0.11902 0.12107 0.12148 0.12385 0.12833 0.13180 0.13339 0.13565 0.14044 0.14282 0.14701 0.14818 0.15374 0.15611 0.15704 0.16119 0.16470 0.16764 0.16972 0.17161 0.17335 0.17839 0.17985 0.18152 0.18479 0.18827 0.18840 0.19081 0.19632 0.19687 0.19845 0.19898 0.20135 0.20517 0.20755 0.20880 0.20969 0.21510 0.21643 0.21783 0.22071 0.22207 0.22347 0.22537 0.22810 0.22961 0.23604 0.23869 0.23970 0.24062 0.24211 0.24695 0.24805 0.24989 0.25372 0.25583 0.25889 0.26014 0.26140 0.26493 0.26777 0.26957 0.27345 0.27442 0.27695 0.28032 0.28089 0.28270 0.28515 0.28643 0.28927 0.29207 0.29608 0.30024 0.30370 0.30749 0.30968 0.31127 0.31565 0.31755 0.32008 0.32110 0.32372 0.32523 0.32973 0.33131 0.33586 0.33872 0.34082 0.34690 0.35021 0.35177 0.35538 0.35722 0.36163 0.36623 0.36887 0.37249 0.37353 0.38127 0.38525 0.38925 0.39597 0.40306 0.40728 0.41545 0.42300 0.42639 0.43097 0.43950 0.44426 0.44833 0.45518 0.45792 0.46704 0.47089 0.48158 0.48500 0.48700 0.49777 0.50298 0.51131 0.51717 0.52685 0.53691 0.53962 0.54102 0.54897 0.55714 0.55794 0.56505 0.57160 0.57473 0.57564 0.57808 0.58969 0.59638 0.60306 0.60777 0.60973 0.61233 0.61922 0.62302 0.62404 0.63115 0.63443 0.64010 0.64483 0.64940 0.65768 0.66020 0.66267 0.67016 0.67230 0.67849 0.68013 0.68324 0.69003 0.69095 0.70010 0.70469 0.70825 0.71362 0.71404 0.72254 0.72394 0.72668 0.73421 0.73623 0.74005 0.74490 0.74970 0.75441 0.76075 0.76359 0.76518 0.76961 0.76993 0.78195 0.78474 0.79356 0.79497 0.79955 0.81172 0.81479 0.82474 0.82976 0.83833 0.84298 0.84496 0.85184 0.85558 0.85938 0.87110 0.87944 0.88589 0.88719 0.89518 0.90267 0.90680 0.91068 0.91437 0.92290 0.92855 0.93389 0.93989 0.94820 0.95260 0.96230 0.96391 0.96705 0.97677 0.98332 0.98502 0.99183 1.00047 1.01460 1.02082 1.02672 1.03193 1.03503 1.04091 1.04522 1.05065 1.05688 1.06337 1.07022 1.07576 1.08679 1.09235 1.09809 1.10846 1.11349 1.11795 1.12837 1.13446 1.13964 1.14434 1.14745 1.15116 1.15702 1.16675 1.17883 1.18605 1.19151 1.20097 1.20805 1.21615 1.23016 1.23444 1.23537 1.24675 1.26093 1.27506 1.28633 1.28796 1.30926 1.31204 1.33334 1.34047 1.35633 1.36447 1.37646 1.40042 1.41012 1.42060 1.43190 1.43941 1.44794 1.46414 1.46735 1.46967 1.48606 1.48935 1.50365 1.50597 1.51053 1.52168 1.52382 1.53253 1.54080 1.54599 1.54952 1.55534 1.56303 1.56750 1.57594 1.57723 1.57908 1.59055 1.59760 1.60418 1.61127 1.61828 1.62723 1.63588 1.63980 1.64279 1.64580 1.65534 1.66202 1.66630 1.67090 1.68686 1.68966 1.69420 1.69546 1.70135 1.71026 1.71592 1.72512 1.73550 1.74595 1.75202 1.75839 1.76351 1.77544 1.78199 1.79342 1.80114 1.80685 1.81402 1.81611 1.82507 1.82792 1.84083 1.85421 1.85984 1.87566 1.88059 1.89093 1.89929 1.90655 1.91133 1.92242 1.92319 1.93483 1.94198 1.94424 1.95534 1.96171 1.96258 1.97278 1.97891 1.98657 1.99480 2.00583 2.00709 2.01211 2.01772 2.02416 2.02665 2.03744 2.04366 2.05584 2.07306 2.07668 2.08509 2.09606 2.10454 2.11349 2.12155 2.12338 2.12669 2.14333 2.15378 2.15627 2.17035 2.19378 2.20955 2.21353 2.22105 2.22516 2.23621 2.25262 2.27672 2.28892 2.32972 2.33164 2.34507 2.35946 2.36844 2.39645 2.40639 2.41864 2.43309 2.44584 2.45708 2.46238 2.46558 2.47383 2.48314 2.48961 2.49618 2.50244 2.50987 2.51841 2.53481 2.55003 2.55959 2.58257 2.58911 2.60237 2.61090 2.62085 2.63376 2.64867 2.64925 2.65232 2.66387 2.66760 2.67792 2.68543 2.68942 2.69612 2.72102 2.72490 2.74680 2.75966 2.76556 2.77068 2.77364 2.77781 2.79018 2.79445 2.79564 2.80397 2.81217 2.81755 2.82557 2.83189 2.84038 2.85052 2.86064 2.86365 2.86914 2.87416 2.88116 2.89653 2.90351 2.91016 2.91663 2.91912 2.92408 2.93575 2.94031 2.95327 2.95806 2.96824 2.97756 2.98718 3.00075 3.00308 3.01437 3.02629 3.03011 3.05329 3.05971 3.07147 3.07884 3.08938 3.09515 3.11565 3.12819 3.13137 3.16716 3.17158 3.18135 3.18745 3.20162 3.22133 3.24885 3.25426 3.28122 3.31227 3.31920 3.35474 3.36150 3.37434 3.38740 3.41075 3.41478 3.45176 3.46596 3.48352 3.52665 3.53360 3.55062 3.56057 3.56879 3.58986 3.60995 3.65654 3.67707 3.69445 3.70840 3.71689 3.75098 3.76658 3.78229 3.79539 3.83928 3.84244 3.85369 3.85644 3.89302 3.92274 3.94316 3.99790 4.00348 4.01520 4.03409 4.03827 4.08796 4.11131 4.14530 4.16653 4.17489 4.18549 4.19354 4.24548 4.25715 4.30675 4.35285 4.39913 4.47967 4.60662 4.81154 4.85022 4.85538 4.97438 4.99914 5.05047 5.09593 5.18838 5.21091 5.42041 5.44355 5.49498 5.51685 5.64135 5.77479 5.85838 5.91466 23.65393 23.68536 23.73265 23.81877 23.89636 23.92563 23.94372 23.96139 23.97375 23.98388 23.98808 23.99908 24.01916 24.05776 24.08371 24.09085 24.10495 24.10904 24.18443 24.20210 35.53929 35.56622 35.60225 49.88250 49.93351 50.00369 50.02902 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.017048 0.049462 -0.225195 -0.393469 0.093593 -0.164594 -0.265139 1.067842 0.005757 -0.158025 -0.694660 -0.315203 -0.739749 1.019871 0.317377 -0.571295 -0.794499 -0.388149 0.540360 -0.578077 -0.275668 0.011901 -0.353333 -0.165680 -0.589524 -0.224248 0.261729 0.179482 0.172763 0.179767 0.203438 0.201947 0.202095 0.186402 0.195611 0.182709 0.159086 0.155229 0.170731 0.164888 0.158342 0.186256 0.163417 0.161481 0.157838 0.330086 -0.00000 0.1049 1.9511 3.1158 3.6778 -157.7621 -152.4187 -154.2011 9.0856 12.5351 0.1175 -2.9681 2.3753 0.5929 9.0856 12.5351 0.1175 30.9572 36.5807 22.5344 21.5311 1.2763 80.2766 -22.7846 2.6159 -13.9394 13.1902 -9317.1653 -2810.8090 -1056.0840 750.3026 336.1479 -33.6730 -36.0062 78.4007 17.9937 -1997.4390 -2032.8007 -604.4792 33.8224 43.8218 -28.5197 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA APULGAR 2025-01-27T00:00:00.000 0 Electronic spectrum Fenpyroximate_E CONF37 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1239.0680103 RMSD=5.075e-09 PG=C01 [X(C20H19N3O4)] 0 1.2825030577 -0.1294919716 -0.9800990515 0 0.7315212784 1.8906399408 0.8163110054 0 -5.4501015836 -1.419024998 0.0292934106 0 -5.2534997803 -0.4036403232 -1.9627429746 0 3.4699088463 -0.9506318426 -1.0220037126 0 4.73973406 -0.630139239 -0.6531912721 0 1.8167915982 2.7431951883 1.0498006319 0 3.2977742979 1.0030450476 0.0183919755 0 2.5837504149 -0.0107076202 -0.6299401739 0 4.6513719032 0.5452382655 -0.0435086469 0 5.8694742164 1.223070074 0.49385855 0 3.1872422473 -2.2000134104 -1.7100031815 0 2.9348471272 2.2581415336 0.6447383883 0 -1.6297794895 1.6851766581 0.8749819661 0 0.4876575282 -1.0480056107 -0.2900065866 0 -0.4529819634 2.4425159311 1.4253426097 0 -2.0349464694 1.8958631605 -0.4489181749 0 -2.3130137082 0.7535246494 1.6578757651 0 -3.7854171408 0.2518315836 -0.1895263042 0 -3.1019954273 1.1864264261 -0.979291248 0 -3.3868864309 0.0407384197 1.1346081578 0 -0.6759657799 -1.4508967746 -0.9362200361 0 0.8215371583 -1.5260371088 0.9728505029 0 -1.5207115283 -2.3581252753 -0.3035908765 0 -0.0321101959 -2.4410342051 1.5906728164 0 -1.2012146039 -2.8610765604 0.9586838109 0 -4.8839549614 -0.5267763154 -0.8084493455 0 5.7952196634 1.3733737673 1.5749054003 0 6.7535276792 0.6166204392 0.2890575227 0 6.0111249152 2.205773071 0.0336702081 0 3.0020120208 -3.0013980569 -0.9908522317 0 2.3103758728 -2.0707509909 -2.343175103 0 4.0481872963 -2.451361125 -2.327486902 0 3.7627261785 2.9327046173 0.8478348891 0 -0.5184626597 3.5044186558 1.1700493496 0 -0.3860420146 2.3415453675 2.5128678716 0 -1.5024946253 2.6134225759 -1.0635836569 0 -1.9949416649 0.5743130247 2.6788343257 0 -3.4087541561 1.3424495969 -2.0062356373 0 -3.8989971882 -0.6892659856 1.7472346841 0 -0.9084065784 -1.0472112934 -1.9139053034 0 1.725216264 -1.191488198 1.4671171179 0 -2.4354461356 -2.6661102069 -0.7974563332 0 0.2214956202 -2.8184786528 2.5752419149 0 -1.8631999741 -3.5661580183 1.4482065884 0 -6.1499721855 -1.8911182611 -0.4513889284 Gaussian 16 27-Jan-2025 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C20H19N3O4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.23169999999976 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;5;6;7;1;2;3;4;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2825,-.1295,-.9801;.7315,1.8906,.8163;-5.4501,-1.419,.0293;-5.2535,-.4036,-1.9627;3.4699,-.9506,-1.022;4.7397,-.6301,-.6532;1.8168,2.7432,1.0498;3.2978,1.003,.0184;2.5838,-.0107,-.6299;4.6514,.5452,-.0435;5.8695,1.2231,.4939;3.1872,-2.2,-1.71;2.9348,2.2581,.6447;-1.6298,1.6852,.875;.4877,-1.048,-.29;-.453,2.4425,1.4253;-2.0349,1.8959,-.4489;-2.313,.7535,1.6579;-3.7854,.2518,-.1895;-3.102,1.1864,-.9793;-3.3869,.0407,1.1346;-.676,-1.4509,-.9362;.8215,-1.526,.9729;-1.5207,-2.3581,-.3036;-.0321,-2.441,1.5907;-1.2012,-2.8611,.9587;-4.884,-.5268,-.8084;5.7952,1.3734,1.5749;6.7535,.6166,.2891;6.0111,2.2058,.0337;3.002,-3.0014,-.9909;2.3104,-2.0708,-2.3432;4.0482,-2.4514,-2.3275;3.7627,2.9327,.8478;-.5185,3.5044,1.17;-.386,2.3415,2.5129;-1.5025,2.6134,-1.0636;-1.9949,.5743,2.6788;-3.4088,1.3424,-2.0062;-3.899,-.6893,1.7472;-.9084,-1.0472,-1.9139;1.7252,-1.1915,1.4671;-2.4354,-2.6661,-.7975;.2215,-2.8185,2.5752;-1.8632,-3.5662,1.4482;-6.15,-1.8911,-.4514; 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 Fenpyroximate_E CONF37 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1386 A 1224 A 1224 1775 1386 96 96 2479.4325451330 46 46 46 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0539086975 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.758913 0.000000 6.928906 7.055901 0.000000 6.615140 6.986225 2.244519 0.000000 2.336829 4.353274 8.993954 8.791021 0.000000 3.508556 4.957775 10.243089 10.081218 1.360586 0.000000 3.557849 1.399707 8.436424 8.304638 4.546375 4.777359 0.000000 2.518123 2.830222 9.076997 8.889766 2.220114 2.279816 2.507037 0.000000 1.352762 3.022833 8.182953 7.959475 1.349981 2.243324 3.315680 1.399235 0.000000 3.561143 4.232567 10.290938 10.133623 2.142647 1.327039 3.749825 1.430261 2.219918 0.000000 5.004226 5.191164 11.633112 11.506591 3.575015 2.454877 4.363953 2.624523 3.685256 1.493986 0.000000 2.906519 5.398729 8.845270 8.633479 1.454028 2.447772 5.824943 3.641312 2.514716 3.529488 4.875333 0.000000 3.327331 2.240344 9.176475 8.996281 3.655208 3.644778 1.284290 1.448894 2.625976 2.520750 3.115473 5.048134 0.000000 3.900736 2.370949 4.994609 5.054423 6.045896 6.947424 3.609545 5.047756 4.784835 6.449492 7.523138 6.706754 4.606204 0.000000 1.397023 3.149452 5.957902 6.014494 3.072316 4.287968 4.234960 3.492660 2.363292 4.464942 5.893741 3.260563 4.218186 3.648427 0.000000 3.925975 1.441712 6.467740 6.528760 5.735157 6.381678 2.320197 4.256731 4.411829 5.640179 6.506010 6.680921 3.481483 1.503766 4.001371 0.000000 3.922969 3.042068 4.783352 4.235383 6.223696 7.233167 4.219006 5.427100 5.000014 6.833403 7.988826 6.755575 5.101586 1.400450 3.880096 2.512826 0.000000 4.546028 3.357150 4.148924 4.805660 6.597583 7.549623 4.624266 5.850736 5.458613 7.172221 8.278195 7.093575 5.552510 1.395603 3.857916 2.523189 2.412642 0.000000 5.143367 4.909189 2.368717 2.393576 7.401263 8.583185 6.255203 7.125949 6.389772 8.443152 9.727654 7.545951 7.062806 2.799005 4.467532 4.302560 2.415424 2.415070 0.000000 4.577714 4.291381 3.649551 2.850344 6.910772 8.055990 5.543934 6.479665 5.820900 7.835912 9.091687 7.180280 6.342674 2.419608 4.284088 3.791741 1.386791 2.786493 1.401521 0.000000 5.128758 4.526006 2.758530 3.643529 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4.170046 5.131720 4.582174 5.567292 5.421468 6.547526 6.365888 6.004705 4.997428 6.845447 8.178689 5.178557 6.588775 4.567176 2.774661 5.376404 5.030400 3.845817 4.205554 4.873499 3.637120 2.419743 2.423645 1.395842 1.393790 0.000000 6.181626 6.325925 1.348496 1.218244 8.367335 9.625496 7.684127 8.364491 7.487644 9.625841 10.972429 8.291969 8.426220 4.279759 5.421686 5.782737 3.757033 3.785719 1.481918 2.477828 2.517689 4.310162 6.060049 3.862658 5.741130 4.704710 0.000000 5.399191 5.146268 11.689468 11.736564 4.189512 3.176874 4.240287 2.965992 4.134073 2.147897 1.093969 5.510106 3.135244 7.464431 6.124638 6.340777 8.104342 8.132315 9.806104 9.258472 9.288749 7.493897 5.788486 8.424707 6.964749 8.201243 11.105662 0.000000 5.665647 6.177838 12.374971 12.258884 3.867469 2.549040 5.428850 3.487810 4.315685 2.129496 1.091456 4.964681 4.171741 8.471420 6.509026 7.520560 8.911697 9.170310 10.556111 9.953126 10.191889 7.808541 6.344058 8.812683 7.555682 8.707508 11.744909 1.773255 0.000000 5.370387 5.346592 12.020769 11.733988 4.187495 3.182862 4.348997 2.968006 4.135222 2.147617 1.094323 5.515946 3.136819 7.704690 6.418764 6.616455 8.066486 8.604554 9.991994 9.225731 9.706805 7.683040 6.460672 8.813142 7.780602 8.862644 11.264047 1.764911 1.772510 0.000000 3.347338 5.687970 8.659262 8.708983 2.103697 2.959149 6.210424 4.140243 3.041287 4.024485 5.317221 1.092568 5.508396 6.848271 3.260200 6.885578 7.046120 7.026002 7.569334 7.402494 7.388518 3.991812 3.284401 4.619649 4.022956 4.635461 8.267134 5.789970 5.366758 6.100741 0.000000 2.585147 5.307330 8.141152 7.754753 2.084389 3.291381 5.910160 4.000022 2.693267 4.196681 5.618291 1.089270 5.296877 6.323634 2.929814 6.496726 6.180944 6.735033 6.869591 6.462441 7.000869 3.358866 3.675511 4.349680 4.593420 4.884481 7.516491 6.273555 5.821702 6.134623 1.781360 0.000000 3.854288 6.303706 9.840611 9.531400 2.071444 2.568726 6.585485 4.242545 3.314065 3.815756 4.977803 1.088893 5.679178 7.720496 4.335678 7.635070 7.709209 8.162064 8.558241 8.134878 8.571872 5.025353 4.707411 5.926001 5.656935 6.206690 9.262541 5.736670 4.855686 5.578269 1.784269 1.779072 0.000000 4.343949 3.205479 10.221730 10.016131 4.319993 3.987666 1.965545 2.151219 3.498211 2.698922 2.736154 5.763550 1.087045 5.534996 5.278903 4.283223 6.030723 6.505352 8.076984 7.315209 7.717685 6.488513 5.342902 7.565274 6.620397 7.630262 9.459196 2.662926 3.823790 2.499318 6.258836 6.109536 6.257182 0.000000 4.590416 2.071683 7.061351 6.892597 6.368648 6.933066 2.459133 4.706044 5.021932 6.079199 6.816709 7.386982 3.708707 2.152146 4.885551 1.094121 2.740115 3.320513 4.806325 4.082572 4.497354 5.386681 5.209604 6.127442 5.980123 6.405494 6.262788 6.675915 7.873841 6.753766 7.706419 7.171303 8.279998 4.331196 0.000000 4.592481 2.081002 6.778992 7.159559 6.180785 6.717769 2.674764 4.645912 4.922398 5.927674 6.667748 7.157287 3.811190 2.158790 4.484252 1.094252 3.419020 2.639326 4.819293 4.572295 4.024721 5.134480 4.334524 5.595250 4.883521 5.490653 6.284078 6.326541 7.674253 6.862113 7.232013 7.093672 8.127938 4.509333 1.781284 0.000000 3.909829 3.007864 5.747923 4.897060 6.117925 7.046597 3.937118 5.177506 4.875603 6.571759 7.661895 6.751345 4.768080 2.153109 4.238536 2.706555 1.084532 3.394481 3.398944 2.145187 3.873201 4.149465 5.165589 5.029335 5.895307 5.843841 4.621711 7.858497 8.601091 7.604250 7.198755 6.173882 7.619682 5.610527 2.598328 3.756513 0.000000 4.962336 3.554618 4.788694 5.754896 6.773939 7.609793 4.678366 5.939243 5.679319 7.182303 8.188043 7.335790 5.592463 2.149708 4.196336 2.727465 3.395722 1.084271 3.396659 3.870676 2.146357 4.348539 3.905689 4.209388 3.758872 3.923114 4.660466 7.908462 9.069098 8.588111 7.156945 7.124093 8.410551 6.485777 3.611363 2.395665 4.290241 0.000000 5.022695 5.040750 3.992020 2.540435 7.317304 8.492332 6.213515 7.013689 6.295660 8.333875 9.609903 7.492928 6.935952 3.403473 4.882801 4.660736 2.149151 3.869521 2.152151 1.083078 3.399975 4.051648 5.915956 4.489762 6.217252 5.597643 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4.296237 0.000000 5.253836 6.075238 4.414675 5.755886 6.433115 7.525611 7.314985 7.039719 6.060964 7.846556 9.145586 6.111269 7.588760 5.287683 3.858628 6.171985 5.784657 4.348098 4.577568 5.478542 3.928061 3.401374 3.405271 2.155327 2.153855 1.083973 4.843067 9.114078 9.648174 9.865145 5.471586 5.833485 7.102333 8.616653 7.202690 6.181946 6.680301 4.321493 6.198091 3.537004 4.308192 4.303039 2.486072 2.484993 0.000000 7.656667 7.953849 0.971466 2.302269 9.682573 10.964328 9.338081 9.892259 8.935644 11.080218 12.452259 9.426723 10.047477 5.914498 6.692908 7.399879 5.592376 5.115211 3.201863 4.363499 3.725869 5.513039 7.124864 4.655104 6.473072 5.236347 1.895184 12.547924 13.165763 12.841810 9.234856 8.671137 10.384415 11.100398 7.965851 7.741134 6.501132 5.756816 4.515284 3.368276 5.506827 8.135646 3.810260 7.114499 4.979020 0.000000 C20H19N3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.23169999999976 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;5;6;7;1;2;3;4;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2253,.514,-.9156;-.9119,-1.9705,.2422;5.5837,.7833,.3395;5.3217,.3863,-1.8541;-3.3181,1.5318,-.7039;-4.6201,1.2519,-.425;-2.0812,-2.7398,.2412;-3.3615,-.6409,-.2496;-2.5379,.4352,-.5982;-4.661,-.0492,-.1671;-5.9504,-.7225,.1738;-2.8993,2.8877,-1.0204;-3.1376,-2.0506,-.0009;1.4567,-2.0298,.3301;-.3547,1.1193,-.006;.2002,-2.7869,.6609;1.8622,-1.9046,-1.0045;2.2159,-1.4264,1.3337;3.7639,-.5834,-.3172;3.0043,-1.1877,-1.3282;3.365,-.709,1.0176;.8549,1.5657,-.5273;-.6613,1.2592,1.3435;1.775,2.1711,.3234;.2687,1.8752,2.182;1.4851,2.3335,1.6791;4.9459,.2209,-.7071;-5.9108,-1.1737,1.1695;-6.7653,.0034,.1552;-6.1817,-1.5191,-.5399;-2.6474,3.4349,-.1089;-2.0286,2.8512,-1.674;-3.7195,3.3866,-1.5343;-4.0325,-2.6675,.0156;.1633,-3.7371,.1198;.1243,-2.9856,1.7343;1.2714,-2.3654,-1.7886;1.8993,-1.5065,2.3676;3.3121,-1.0827,-2.3613;3.9368,-.2337,1.8035;1.063,1.428,-1.5812;-1.6027,.8939,1.735;2.7247,2.5098,-.0753;.0367,1.9881,3.2354;2.2057,2.8041,2.3382;6.3359,1.2968,.0014; 0.3849767 0.1223152 0.1063827 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= 1224 RedAO= T EigKep= 1.03D-06 NBF= 1224 NBsUse= 1219 1.00D-06 EigRej= 7.81D-07 NBFU= 1219 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= 1352 1342 1343 1346 1352 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1239.07358500079 -1239.15339555980 -0.079810559015 -1239.15347356892 -0.000078009115 -1239.15375432441 -0.000280755489 -1239.15378661397 -0.000032289560 -1239.15379123040 -0.000004616429 -1239.15379153590 -0.000000305505 -1239.15379157764 -0.000000041737 -1239.15379158061 -0.000000002969 -1239.15379158136 -0.000000000759 -1239.15379158140 -0.000000000037 -1239.15379158 11 1.233603223734e+03 -7.849328079166e+03 2.897189116474e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11320755192 LenY= 11318832810 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. PT24691S 2025-01-27T21:08:10.000 -19.18138 -19.17620 -19.16576 -19.12240 -14.39747 -14.36203 -14.33487 -10.31618 -10.27692 -10.24332 -10.22075 -10.21432 -10.20905 -10.20465 -10.19566 -10.19387 -10.18661 -10.18539 -10.18518 -10.18091 -10.18035 -10.17874 -10.17790 -10.17719 -10.17484 -10.17124 -10.16543 -1.11565 -1.10935 -1.08621 -1.04969 -1.02570 -0.88722 -0.86907 -0.86407 -0.85412 -0.80050 -0.78622 -0.75872 -0.75492 -0.74934 -0.74408 -0.70776 -0.68899 -0.64898 -0.64333 -0.62465 -0.61833 -0.61650 -0.58831 -0.57893 -0.56754 -0.54499 -0.53748 -0.51841 -0.50706 -0.49805 -0.49430 -0.49293 -0.48259 -0.47396 -0.47149 -0.46384 -0.45348 -0.44709 -0.44394 -0.43505 -0.43075 -0.42996 -0.42925 -0.42554 -0.42143 -0.41289 -0.40444 -0.40249 -0.39341 -0.38664 -0.38288 -0.37634 -0.37076 -0.36571 -0.35960 -0.35350 -0.34966 -0.34449 -0.33775 -0.30976 -0.29772 -0.29063 -0.28348 -0.27216 -0.26809 -0.25950 -0.25608 -0.23917 -0.23033 -0.06656 -0.03758 -0.02589 -0.01722 -0.01027 -0.00095 0.00550 0.00652 0.01604 0.01831 0.02112 0.02972 0.03061 0.03508 0.03572 0.03750 0.04175 0.04701 0.05062 0.05365 0.05534 0.06065 0.06338 0.06748 0.07213 0.07373 0.07600 0.08138 0.08249 0.08483 0.09051 0.09261 0.09539 0.09934 0.10295 0.10703 0.10848 0.11432 0.11776 0.11917 0.11979 0.12231 0.12538 0.12983 0.13157 0.13383 0.13859 0.13999 0.14417 0.14542 0.15130 0.15267 0.15514 0.15808 0.16077 0.16453 0.16655 0.16847 0.16939 0.17389 0.17612 0.17710 0.17961 0.18298 0.18474 0.18637 0.19109 0.19155 0.19247 0.19299 0.19824 0.19961 0.20241 0.20431 0.20612 0.20806 0.20999 0.21141 0.21428 0.21582 0.21759 0.21977 0.22150 0.22270 0.22798 0.22993 0.23471 0.23490 0.23736 0.23933 0.24175 0.24400 0.24641 0.24853 0.25150 0.25313 0.25602 0.25876 0.26066 0.26383 0.26679 0.26882 0.27033 0.27125 0.27173 0.27627 0.27853 0.28015 0.28058 0.28349 0.28735 0.29184 0.29544 0.29629 0.29916 0.30083 0.30268 0.30440 0.30533 0.31069 0.31338 0.31543 0.31944 0.32064 0.32242 0.32774 0.32861 0.33050 0.33492 0.33617 0.33855 0.34383 0.34837 0.35011 0.35348 0.35394 0.35854 0.36184 0.36619 0.36706 0.37152 0.37192 0.37691 0.38693 0.38844 0.39722 0.39859 0.40384 0.40528 0.40902 0.41063 0.41588 0.41655 0.42377 0.42767 0.43271 0.43325 0.43813 0.44044 0.44235 0.44649 0.44784 0.45270 0.45644 0.45900 0.46567 0.46798 0.47324 0.47670 0.47998 0.48031 0.48816 0.49099 0.49573 0.50012 0.50267 0.50814 0.51083 0.51287 0.51529 0.51946 0.52186 0.52411 0.52794 0.53042 0.54030 0.54268 0.54621 0.54798 0.54900 0.55225 0.55632 0.56063 0.56262 0.56368 0.56545 0.56816 0.57098 0.57449 0.58006 0.58334 0.58500 0.58979 0.59016 0.59267 0.59628 0.59645 0.60020 0.60202 0.60438 0.60971 0.61036 0.61629 0.61681 0.61868 0.62222 0.62516 0.62911 0.63259 0.63527 0.64033 0.64467 0.64789 0.65098 0.65400 0.65594 0.65946 0.66410 0.66491 0.66850 0.67217 0.67249 0.67795 0.68439 0.68760 0.69279 0.69691 0.69880 0.70037 0.70459 0.70828 0.71133 0.71282 0.71983 0.72586 0.72745 0.73099 0.73514 0.73619 0.73971 0.74151 0.74733 0.75320 0.75709 0.75901 0.76262 0.76766 0.77015 0.77139 0.77503 0.77932 0.78788 0.79045 0.79650 0.79843 0.80627 0.81226 0.81570 0.82140 0.82394 0.82671 0.83411 0.83729 0.84050 0.84231 0.84937 0.85276 0.86218 0.86258 0.86468 0.86668 0.87553 0.88010 0.88229 0.88457 0.89224 0.89395 0.89660 0.90461 0.91012 0.91289 0.91844 0.92579 0.93288 0.93540 0.93883 0.94202 0.94605 0.94896 0.95313 0.95789 0.96007 0.96340 0.97441 0.97990 0.98795 0.98917 0.99601 0.99826 1.00515 1.01535 1.01909 1.01948 1.02846 1.02956 1.03873 1.04270 1.04804 1.05382 1.06185 1.06388 1.07040 1.07622 1.07816 1.07927 1.08605 1.08884 1.09432 1.10047 1.10222 1.10769 1.11086 1.11443 1.11688 1.12061 1.12273 1.12860 1.13395 1.13784 1.14330 1.15538 1.15798 1.16205 1.16371 1.16812 1.17253 1.17339 1.17894 1.18302 1.18740 1.19031 1.19248 1.20104 1.20467 1.21027 1.21361 1.21901 1.22040 1.22338 1.22756 1.22897 1.23388 1.23481 1.24284 1.24759 1.25066 1.25184 1.25527 1.26323 1.26520 1.26809 1.26840 1.27153 1.27723 1.27832 1.28419 1.29318 1.29411 1.29916 1.30139 1.30743 1.31362 1.31660 1.32069 1.32407 1.32523 1.33073 1.33282 1.33670 1.34101 1.34704 1.34934 1.35024 1.35704 1.36082 1.36125 1.36423 1.36945 1.37786 1.38103 1.38390 1.38507 1.39394 1.39577 1.39936 1.40741 1.40936 1.40985 1.41055 1.41413 1.42403 1.42921 1.43310 1.43807 1.43922 1.44105 1.44594 1.44880 1.45186 1.45794 1.46137 1.46539 1.47326 1.48184 1.48746 1.49341 1.49477 1.49858 1.50640 1.51047 1.51080 1.51579 1.52352 1.52897 1.53368 1.53813 1.54101 1.54477 1.54701 1.55066 1.55457 1.55807 1.55823 1.57260 1.57441 1.57927 1.57999 1.58773 1.59618 1.60498 1.60839 1.60951 1.61895 1.62226 1.62652 1.63588 1.63962 1.64499 1.65172 1.65701 1.66048 1.66887 1.67523 1.67847 1.68317 1.69702 1.70150 1.70891 1.71291 1.72562 1.72568 1.73340 1.73685 1.74580 1.74751 1.76239 1.77020 1.77285 1.79214 1.79672 1.80225 1.80883 1.81381 1.82756 1.83057 1.84061 1.85116 1.86186 1.86387 1.86714 1.88008 1.88916 1.90332 1.90991 1.91962 1.92764 1.93365 1.95027 1.95577 1.95986 1.96512 1.97102 1.98170 1.98460 1.98971 1.99370 1.99812 2.00270 2.01235 2.01969 2.02454 2.03341 2.03890 2.04276 2.05115 2.05613 2.06095 2.07231 2.07707 2.08282 2.09249 2.09359 2.10424 2.10861 2.11301 2.12116 2.12812 2.13961 2.14442 2.15186 2.15328 2.15949 2.17418 2.17680 2.19352 2.19926 2.20793 2.21280 2.21948 2.23348 2.24652 2.25260 2.26745 2.27341 2.28606 2.29613 2.31279 2.31700 2.32964 2.33888 2.34282 2.35638 2.36553 2.38066 2.39241 2.40363 2.41550 2.41901 2.42312 2.43171 2.44282 2.44997 2.45814 2.47591 2.48357 2.49214 2.50387 2.51527 2.52548 2.54000 2.55168 2.55264 2.56367 2.56589 2.57205 2.58456 2.59992 2.61972 2.62822 2.64046 2.65525 2.66761 2.67829 2.67979 2.69695 2.72097 2.73055 2.74025 2.74617 2.75736 2.76010 2.76697 2.77118 2.77871 2.78753 2.79031 2.80193 2.80683 2.81501 2.82384 2.82887 2.83283 2.83827 2.84401 2.85448 2.85711 2.86092 2.86865 2.87322 2.87858 2.88068 2.88982 2.89727 2.90303 2.90630 2.91739 2.93142 2.93283 2.93522 2.93679 2.93921 2.94653 2.95003 2.95565 2.95968 2.96641 2.97371 2.97805 2.98265 2.98508 3.00226 3.01450 3.01692 3.01966 3.03295 3.03734 3.04700 3.05352 3.05840 3.06444 3.07486 3.09596 3.10185 3.10929 3.11529 3.11979 3.12862 3.13257 3.13797 3.15370 3.15438 3.16678 3.17278 3.17629 3.18340 3.18990 3.19569 3.20741 3.21585 3.22010 3.22422 3.22992 3.24055 3.24505 3.25180 3.25729 3.26292 3.27096 3.27486 3.28021 3.28632 3.29077 3.29541 3.29862 3.30136 3.30747 3.31080 3.31652 3.32087 3.32874 3.33406 3.33749 3.34089 3.35166 3.35605 3.35932 3.36122 3.36598 3.38303 3.38317 3.39162 3.39620 3.40985 3.41461 3.42082 3.42538 3.42975 3.43274 3.44741 3.45175 3.45568 3.46619 3.47032 3.47479 3.48084 3.48461 3.49134 3.49893 3.50752 3.51658 3.51864 3.52071 3.53305 3.54044 3.54806 3.55372 3.56153 3.56329 3.57885 3.58335 3.58838 3.59196 3.60007 3.61264 3.61386 3.61519 3.63029 3.63740 3.64530 3.64813 3.65416 3.65557 3.66679 3.67996 3.68247 3.68907 3.70011 3.70396 3.71556 3.72348 3.72427 3.73661 3.74464 3.74761 3.75022 3.75660 3.76588 3.76686 3.78532 3.79241 3.80001 3.80838 3.81446 3.82349 3.82930 3.83694 3.85313 3.85593 3.86821 3.87785 3.88580 3.89419 3.90092 3.91678 3.92845 3.94048 3.95490 3.97066 3.97501 3.98254 3.98677 3.99289 4.01871 4.02969 4.04246 4.05033 4.07739 4.07992 4.08400 4.09829 4.10473 4.11468 4.12229 4.13489 4.14482 4.16181 4.16579 4.18054 4.18802 4.19083 4.20305 4.20458 4.21749 4.22982 4.24179 4.25479 4.25634 4.26358 4.27163 4.27326 4.28159 4.29133 4.29803 4.30384 4.30551 4.31133 4.31303 4.32838 4.34024 4.34809 4.35527 4.35734 4.36350 4.36513 4.36907 4.37229 4.37298 4.38581 4.38770 4.39059 4.40088 4.40750 4.41715 4.42750 4.43240 4.43656 4.44523 4.44647 4.45460 4.46816 4.47394 4.48178 4.48909 4.50664 4.50930 4.51530 4.52817 4.53530 4.53725 4.54145 4.55568 4.56659 4.57278 4.58433 4.59197 4.59757 4.60266 4.61087 4.62174 4.62317 4.63589 4.64926 4.65427 4.65889 4.66368 4.67849 4.69612 4.70576 4.72783 4.74331 4.76882 4.78026 4.78426 4.79011 4.81382 4.82835 4.84370 4.85028 4.86709 4.87486 4.87789 4.89347 4.89913 4.91413 4.92451 4.96782 4.97820 4.99782 5.01028 5.03180 5.03966 5.04303 5.08247 5.09771 5.10071 5.10879 5.13338 5.14856 5.15804 5.17699 5.23564 5.24872 5.26513 5.28018 5.29454 5.33040 5.35706 5.38177 5.39090 5.42416 5.42685 5.43112 5.45463 5.46777 5.47906 5.49705 5.51354 5.54183 5.55710 5.55897 5.58231 5.59610 5.63906 5.65099 5.67587 5.68385 5.69720 5.74262 5.75901 5.76493 5.78184 5.79537 5.81211 5.82276 5.83977 5.84694 5.86964 5.87422 5.90059 5.94056 5.94793 5.95746 5.96593 5.96891 5.97014 5.97185 5.98161 5.99700 6.02427 6.03562 6.06529 6.09136 6.11655 6.15620 6.19239 6.22845 6.31018 6.37960 6.43516 6.44376 6.50786 6.55464 6.58131 6.70328 6.78899 6.80606 6.95848 6.97616 6.98048 7.07985 7.11135 7.12800 7.14324 7.15248 7.16028 7.17039 7.18167 7.19157 7.19230 7.20272 7.20893 7.21586 7.22091 7.22897 7.24329 7.28948 7.30622 7.31569 7.32023 7.33250 7.34079 7.34383 7.36074 7.36906 7.37307 7.38418 7.39904 7.41138 7.42024 7.42878 7.43741 7.44726 7.46881 7.47320 7.47597 7.48621 7.48804 7.50929 7.51806 7.52676 7.54769 7.57151 7.58690 7.59531 7.62120 7.64052 7.64865 7.64982 7.66412 7.66960 7.67608 7.67769 7.69880 7.70658 7.72827 7.76581 7.85368 7.86709 7.87238 7.88737 7.90081 7.92242 7.94217 7.95283 7.96667 7.97351 7.97769 7.98141 7.99051 7.99144 7.99468 8.00563 8.02599 8.03705 8.08765 8.10714 8.12401 8.13619 8.16243 8.19577 8.22810 8.27109 8.27975 8.28940 8.30904 8.31410 8.35784 8.38320 8.41355 8.41887 8.44623 8.48595 8.48937 8.50844 8.63896 8.67111 8.71731 8.76614 8.81660 9.39440 9.40186 10.20783 10.29633 10.44724 10.50588 10.50983 10.60361 10.63695 10.78667 10.81080 10.98824 11.07192 11.12289 11.23551 11.47002 12.21414 14.34008 14.38705 14.41908 14.45590 14.47212 14.48129 14.48781 14.51792 14.53801 14.60178 14.67016 14.71470 14.74264 14.87722 14.90958 15.04119 15.04892 15.17213 15.18745 15.23996 24.06183 24.08388 24.40373 24.42627 24.45087 24.73239 24.94081 24.97918 24.99135 25.00371 25.07520 25.10246 25.21153 25.36872 25.40038 25.41660 25.44168 25.47001 25.79526 25.82092 36.16563 36.23789 36.26307 50.18291 50.25671 50.34559 50.46695 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.608313 -0.409229 -0.607358 -0.832981 -0.516837 -0.718497 -0.567923 0.514979 0.839134 0.397525 -0.495566 -0.134393 0.011339 0.852788 1.171304 -0.113042 -0.368322 -0.277473 0.456543 -0.512042 -0.427270 -0.074207 -0.568577 -0.130884 -0.327104 -0.547463 0.745102 0.180015 0.158458 0.180751 0.161280 0.182002 0.158049 0.190105 0.173110 0.149842 0.146700 0.148351 0.173188 0.153343 0.145418 0.175625 0.140689 0.154858 0.155030 0.321956 -0.00000 0.0494 1.9495 3.0533 3.6229 -157.9850 -152.4529 -153.8806 8.5332 12.9132 0.1910 -3.2122 2.3199 0.8922 8.5332 12.9132 0.1910 28.6227 36.2973 21.3380 21.7827 1.2912 80.9986 -22.8423 2.5767 -13.9609 13.0847 -9328.4377 -2809.9130 -1056.3272 731.3454 345.9109 -35.0458 -35.0674 77.5729 16.8491 -1996.3603 -2024.1512 -605.1437 35.2600 43.2337 -28.1004 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTA APULGAR 2025-01-27T00:00:00.000 0 Single Point Fenpyroximate_E CONF37 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1239.1537916 RMSD=6.481e-09 Dipole=0.0714277,-1.068641,0.9405154 Quadrupole=-3.8315261,3.4290615,0.4024646,8.1965871,-7.5050766,-0.4363204 PG=C01 [X(C20H19N3O4)] 0 1.2825030577 -0.1294919716 -0.9800990515 0 0.7315212784 1.8906399408 0.8163110054 0 -5.4501015836 -1.419024998 0.0292934106 0 -5.2534997803 -0.4036403232 -1.9627429746 0 3.4699088463 -0.9506318426 -1.0220037126 0 4.73973406 -0.630139239 -0.6531912721 0 1.8167915982 2.7431951883 1.0498006319 0 3.2977742979 1.0030450476 0.0183919755 0 2.5837504149 -0.0107076202 -0.6299401739 0 4.6513719032 0.5452382655 -0.0435086469 0 5.8694742164 1.223070074 0.49385855 0 3.1872422473 -2.2000134104 -1.7100031815 0 2.9348471272 2.2581415336 0.6447383883 0 -1.6297794895 1.6851766581 0.8749819661 0 0.4876575282 -1.0480056107 -0.2900065866 0 -0.4529819634 2.4425159311 1.4253426097 0 -2.0349464694 1.8958631605 -0.4489181749 0 -2.3130137082 0.7535246494 1.6578757651 0 -3.7854171408 0.2518315836 -0.1895263042 0 -3.1019954273 1.1864264261 -0.979291248 0 -3.3868864309 0.0407384197 1.1346081578 0 -0.6759657799 -1.4508967746 -0.9362200361 0 0.8215371583 -1.5260371088 0.9728505029 0 -1.5207115283 -2.3581252753 -0.3035908765 0 -0.0321101959 -2.4410342051 1.5906728164 0 -1.2012146039 -2.8610765604 0.9586838109 0 -4.8839549614 -0.5267763154 -0.8084493455 0 5.7952196634 1.3733737673 1.5749054003 0 6.7535276792 0.6166204392 0.2890575227 0 6.0111249152 2.205773071 0.0336702081 0 3.0020120208 -3.0013980569 -0.9908522317 0 2.3103758728 -2.0707509909 -2.343175103 0 4.0481872963 -2.451361125 -2.327486902 0 3.7627261785 2.9327046173 0.8478348891 0 -0.5184626597 3.5044186558 1.1700493496 0 -0.3860420146 2.3415453675 2.5128678716 0 -1.5024946253 2.6134225759 -1.0635836569 0 -1.9949416649 0.5743130247 2.6788343257 0 -3.4087541561 1.3424495969 -2.0062356373 0 -3.8989971882 -0.6892659856 1.7472346841 0 -0.9084065784 -1.0472112934 -1.9139053034 0 1.725216264 -1.191488198 1.4671171179 0 -2.4354461356 -2.6661102069 -0.7974563332 0 0.2214956202 -2.8184786528 2.5752419149 0 -1.8631999741 -3.5661580183 1.4482065884 0 -6.1499721855 -1.8911182611 -0.4513889284