Gaussian 16 GINC-HAMILTON20 APULGAR Optimization enoxastrobin CONF26 octanol EM64L-G16RevC.01 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 50 50 105 105 756 (5D, 7F) 6-311+G(d,p) 144 144 C1[X(C22H22ClNO4)] C1[X(C22H22ClNO4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 377.6926999999997 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.5061,-1.0351,.2549;-2.2737,2.0713,-1.1374;-1.1766,-1.6357,-.174;-3.4376,.7305,3.1209;-.0639,-1.1405,1.6975;-1.0831,1.5935,-.6935;-3.9691,.6299,-.156;-3.5242,-.4866,.5627;-3.2673,1.9616,-.1235;-5.0984,.5063,-.9643;-4.2275,-1.6861,.4555;-2.3308,-.4458,1.4427;-5.7876,-.6908,-1.0679;-5.3493,-1.7943,-.3502;-1.0778,-1.088,1.0307;-2.3508,.1367,2.6524;3.4976,.411,-1.253;-.1613,1.55,-1.5805;2.2288,.9142,-1.7739;1.1093,1.0688,-1.0561;4.6585,.5871,-2.0089;3.6084,-.2508,-.0253;-.2871,1.9352,-3.0186;5.892,.1502,-1.5549;4.8328,-.6948,.4401;5.9704,-.4855,-.3268;-.0464,-2.3402,-.6788;-3.3138,1.3601,4.3923;-3.9846,2.7538,-.3432;-2.8258,2.178,.85;-5.4464,1.37,-1.5192;-3.8906,-2.5474,1.0195;-6.6639,-.7602,-1.6997;-5.8803,-2.7355,-.4137;-1.4676,.1407,3.2871;2.2363,1.1871,-2.8244;1.1016,.8371,.003;4.6004,1.0846,-2.9695;2.7302,-.4417,.5789;.4022,2.7476,-3.2551;-.0192,1.093,-3.6585;-1.2891,2.2553,-3.2887;6.7785,.3062,-2.1548;4.8961,-1.2059,1.3915;.1989,-3.2027,-.0576;.8313,-1.6997,-.7669;-.3305,-2.6862,-1.6694;-2.5987,2.1839,4.3566;-3.0079,.6471,5.1602;-4.295,1.7537,4.6461; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6499987/Gau-2230491.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6499987/" 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 enoxastrobin CONF26 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 47 48 49 50 35 16 16 16 16 14 12 12 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 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -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 -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 R49 R50 R51 1 2 2 3 3 4 4 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 16 17 17 17 18 18 19 19 20 21 21 22 22 23 23 23 24 24 25 25 27 27 27 28 28 28 26 6 9 15 27 16 28 15 18 8 9 10 11 12 29 30 13 31 14 32 15 16 14 33 34 35 19 21 22 20 23 20 36 37 24 38 25 39 40 41 42 26 43 26 44 45 46 47 48 49 50 1.7317 1.3575 1.4238 1.327 1.4242 1.3241 1.4241 1.2147 1.2801 1.4004 1.5057 1.3943 1.3946 1.4833 1.091 1.0906 1.3851 1.084 1.3854 1.0833 1.467 1.3428 1.3874 1.0825 1.0825 1.0877 1.461 1.3965 1.3991 1.4564 1.494 1.3389 1.0854 1.0842 1.3851 1.0834 1.3831 1.0829 1.0913 1.0912 1.0861 1.3851 1.0817 1.3879 1.0818 1.0909 1.0901 1.0871 1.0915 1.0916 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 6 15 16 2 8 8 9 7 7 11 2 2 2 7 7 29 7 7 13 8 8 14 8 8 15 10 10 14 11 11 13 3 3 5 4 4 12 19 19 21 6 6 20 17 17 20 18 18 19 17 17 24 17 17 25 18 18 18 40 40 41 21 21 26 22 22 26 1 1 24 3 3 3 45 45 46 4 4 4 48 48 49 2 3 4 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 9 27 28 18 9 10 10 11 12 12 7 29 30 29 30 30 13 31 31 14 32 32 15 16 16 14 33 33 13 34 34 5 12 12 12 35 35 21 22 22 20 23 23 20 36 36 19 37 37 24 38 38 25 39 39 40 41 42 41 42 42 26 43 43 26 44 44 24 25 25 45 46 47 46 47 47 48 49 50 49 50 50 110.6114 117.8317 116.2827 114.6406 123.0897 118.9594 117.9376 119.0794 122.5597 118.3606 112.2092 105.0392 109.7508 109.3503 112.5472 107.5685 121.5321 119.0841 119.3829 121.3496 119.1417 119.5078 120.5635 122.3004 117.1097 119.439 120.1175 120.4425 119.6392 119.9477 120.4127 122.8637 111.8457 125.2853 121.7067 117.2831 121.0099 119.0454 122.9962 117.9576 112.9519 126.7024 120.3455 125.0853 115.1957 119.7125 125.0739 114.5925 120.3322 121.5435 119.5556 118.8984 121.146 120.5818 118.2656 110.3278 110.1686 113.1441 107.0017 108.0269 107.9465 119.0629 120.1698 120.7673 119.4258 119.9616 120.6114 119.5859 119.5643 120.8487 111.574 112.1432 105.8473 109.2365 109.028 108.8938 111.189 111.3223 106.8601 109.4101 109.0069 108.9743 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 6 6 6 27 27 15 15 15 28 28 16 16 16 2 2 9 9 10 10 8 8 8 10 10 10 8 8 9 9 7 7 12 12 7 7 11 11 7 7 31 31 8 8 32 32 8 8 16 16 8 8 15 15 10 10 33 33 21 21 22 22 19 19 22 22 19 19 21 21 6 6 23 23 6 6 6 20 20 20 17 17 36 36 17 17 38 38 17 17 39 39 21 21 43 43 22 22 44 44 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 6 9 9 9 15 15 27 27 27 16 16 28 28 28 18 18 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 23 23 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 18 7 29 30 5 12 45 46 47 12 35 48 49 50 20 23 11 12 11 12 2 29 30 2 29 30 13 31 13 31 14 32 14 32 15 16 15 16 14 33 14 33 13 34 13 34 3 5 3 5 4 35 4 35 11 34 11 34 20 36 20 36 24 38 24 38 25 39 25 39 19 37 19 37 40 41 42 40 41 42 18 37 18 37 26 43 26 43 26 44 26 44 1 25 1 25 1 24 1 24 174.3559 -88.118 153.1779 37.8019 1.5734 -177.6278 62.5561 -60.3595 -178.9748 -177.4093 2.4103 63.6645 -58.6067 -177.4888 178.3321 -1.5118 -179.0298 1.1738 -0.381 179.8225 89.914 -153.9545 -34.4694 -88.7478 27.3838 146.8689 0.1603 179.8165 178.8789 -1.4649 0.3076 -179.3328 -179.8874 0.4723 -106.2076 75.7172 73.9946 -104.0807 0.1455 179.7815 -179.5097 0.1263 -0.0019 -179.7685 179.6372 -0.1295 1.4268 -177.7513 179.5991 0.421 -1.1607 179.0263 -179.2988 0.8882 -0.2246 179.5409 -179.8594 -0.0939 -165.2236 13.8497 15.089 -165.8376 178.9297 -0.4945 -1.3671 179.2087 -179.068 1.8833 1.2414 -177.8073 179.2627 -1.1739 -0.8824 178.681 119.6642 -122.4142 -1.4841 -60.1692 57.7524 178.6825 -178.9514 1.5085 2.014 -177.5261 0.5277 -179.4406 179.9556 -0.0127 -0.2857 -179.9005 178.7845 -0.8304 -179.9059 0.4784 0.0622 -179.5535 179.787 -0.5973 -0.6008 179.015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 784 A 756 A 1201 784 2671.6065845968 50 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= 756 RedAO= T EigKep= 1.04D-06 NBF= 756 NBsUse= 751 1.00D-06 EigRej= 8.67D-07 NBFU= 751 Berny optimization. local minimum Step number 68 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00023 0.00298 0.00359 0.00474 0.00886 0.00995 0.01080 0.01216 0.01377 0.01629 0.01731 0.01766 0.01902 0.01976 0.02094 0.02129 0.02151 0.02205 0.02212 0.02226 0.02240 0.02257 0.02265 0.02266 0.02273 0.02275 0.02280 0.02285 0.02287 0.02305 0.02532 0.02732 0.02799 0.03007 0.03910 0.04088 0.04480 0.06466 0.07184 0.07511 0.07982 0.08223 0.10033 0.10209 0.10664 0.10718 0.10784 0.12136 0.14276 0.14953 0.15721 0.15878 0.15906 0.15954 0.15986 0.15994 0.15998 0.16001 0.16004 0.16016 0.16020 0.16029 0.16051 0.16065 0.16092 0.16173 0.16193 0.16357 0.16709 0.19917 0.21777 0.21995 0.22071 0.22278 0.22649 0.22903 0.23220 0.23834 0.24286 0.24415 0.24683 0.24814 0.25013 0.25331 0.26046 0.26388 0.27112 0.27688 0.27971 0.29911 0.31785 0.32071 0.32985 0.33782 0.34423 0.34570 0.34626 0.34636 0.34649 0.34692 0.34854 0.34892 0.35070 0.35115 0.35151 0.35291 0.35327 0.35516 0.35555 0.35586 0.35624 0.35696 0.35725 0.35765 0.35793 0.35980 0.36191 0.36731 0.38535 0.39890 0.41049 0.42058 0.42469 0.42964 0.43055 0.43385 0.44553 0.46087 0.46595 0.47252 0.47590 0.47733 0.47828 0.48533 0.49519 0.50460 0.55642 0.56839 0.58465 0.60247 0.63441 0.71224 0.71619 1.70516 -5.20188981e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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 3.33791 2.64085 2.73678 2.54225 2.72864 2.52796 2.72835 2.31421 2.44212 2.66100 2.85521 2.64712 2.64901 2.81849 2.06150 2.05847 2.62928 2.05125 2.62904 2.04939 2.78357 2.54907 2.63545 2.04953 2.04970 2.05337 2.76814 2.65623 2.66053 2.75668 2.83715 2.54393 2.05274 2.05068 2.63001 2.05027 2.62437 2.04697 2.06888 2.06482 2.05551 2.62666 2.04651 2.63331 2.04653 2.06370 2.05803 2.05677 2.06552 2.06566 2.05711 1.91145 2.03847 2.02353 1.98727 2.14597 2.07784 2.05840 2.07689 2.13743 2.06882 1.94601 1.81755 1.89745 1.92323 1.97183 1.90097 2.12012 2.07465 2.08841 2.11765 2.07508 2.09046 2.11346 2.13786 2.03164 2.08455 2.09674 2.10189 2.08932 2.09287 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-0.00036 -0.00036 -0.00037 -0.00035 -0.00035 -0.00003 0.00008 -0.00003 0.00008 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00002 -0.00002 -0.00004 -0.00002 -0.00003 -0.00002 0.00004 0.00003 0.00005 0.00003 3.33789 2.64083 2.73680 2.54225 2.72866 2.52794 2.72836 2.31422 2.44211 2.66102 2.85518 2.64711 2.64900 2.81850 2.06150 2.05846 2.62927 2.05125 2.62904 2.04939 2.78353 2.54908 2.63544 2.04953 2.04970 2.05338 2.76814 2.65623 2.66052 2.75669 2.83714 2.54392 2.05274 2.05068 2.63001 2.05027 2.62437 2.04697 2.06888 2.06481 2.05551 2.62665 2.04650 2.63330 2.04653 2.06369 2.05802 2.05677 2.06551 2.06565 2.05710 1.91140 2.03847 2.02354 1.98726 2.14597 2.07783 2.05841 2.07690 2.13740 2.06884 1.94600 1.81754 1.89741 1.92326 1.97185 1.90098 2.12012 2.07465 2.08841 2.11764 2.07509 2.09046 2.11346 2.13782 2.03169 2.08456 2.09674 2.10188 2.08933 2.09287 2.10097 2.13088 1.95915 2.19313 2.12896 2.04094 2.11327 2.07431 2.15226 2.05652 1.97128 2.19082 2.12106 2.19858 2.00282 2.08174 2.18558 1.99255 2.10495 2.12304 2.08443 2.07572 2.11584 2.10286 2.06448 1.92042 1.92308 1.94553 1.87682 1.89544 1.90098 2.07310 2.10533 2.10475 2.08032 2.10138 2.10147 2.08413 2.08150 2.11754 1.92160 1.93858 1.83717 1.91598 1.92538 1.92402 1.92483 1.92514 1.85032 1.92640 1.91810 1.91770 2.84964 -1.46302 2.74664 0.72212 0.05266 -3.08134 1.13381 -0.99222 -3.07442 -3.14016 -0.00626 1.05967 -1.07268 3.13524 3.11769 -0.03213 -3.09324 0.05849 -0.00010 -3.13155 1.59090 -2.68299 -0.55218 -1.50274 0.50655 2.63736 -0.00128 -3.14134 3.09429 -0.04577 0.00179 -3.14001 3.13365 -0.00815 -1.96305 1.20183 1.18864 -1.92967 0.00098 3.13913 3.14103 -0.00400 -0.00211 -3.13882 3.13969 0.00298 0.00321 -3.13047 3.12288 -0.01080 -0.02104 3.12856 -3.14037 0.00923 0.00071 3.13740 -3.13743 -0.00074 -3.09909 0.05303 0.05747 -3.07360 -3.13043 0.01136 -0.00298 3.13881 3.12872 -0.00772 0.00195 -3.13449 3.13696 0.01142 0.00322 -3.12232 1.90969 -2.30695 -0.19423 -1.24078 0.82576 2.93848 -3.09821 0.02638 0.03242 -3.12618 0.00238 -3.14081 -3.13940 0.00058 -0.00037 -3.13920 3.13618 -0.00264 3.13862 -0.00070 -0.00137 -3.14069 -3.13960 -0.00028 -0.00078 3.13855 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000003 0.001064 0.000217 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.168339e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 3 4 4 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 16 17 17 17 18 18 19 19 20 21 21 22 22 23 23 23 24 24 25 25 27 27 27 28 28 28 26 6 9 15 27 16 28 15 18 8 9 10 11 12 29 30 13 31 14 32 15 16 14 33 34 35 19 21 22 20 23 20 36 37 24 38 25 39 40 41 42 26 43 26 44 45 46 47 48 49 50 1.7663 1.3975 1.4482 1.3453 1.4439 1.3377 1.4438 1.2246 1.2923 1.4081 1.5109 1.4008 1.4018 1.4915 1.0909 1.0893 1.3914 1.0855 1.3912 1.0845 1.473 1.3489 1.3946 1.0846 1.0847 1.0866 1.4648 1.4056 1.4079 1.4588 1.5014 1.3462 1.0863 1.0852 1.3917 1.085 1.3888 1.0832 1.0948 1.0927 1.0877 1.39 1.083 1.3935 1.083 1.0921 1.0891 1.0884 1.093 1.0931 1.0886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 6 15 16 2 8 8 9 7 7 11 2 2 2 7 7 29 7 7 13 8 8 14 8 8 15 10 10 14 11 11 13 3 3 5 4 4 12 19 19 21 6 6 20 17 17 20 18 18 19 17 17 24 17 17 25 18 18 18 40 40 41 21 21 26 22 22 26 1 1 24 3 3 3 45 45 46 4 4 4 48 48 49 2 3 4 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 9 27 28 18 9 10 10 11 12 12 7 29 30 29 30 30 13 31 31 14 32 32 15 16 16 14 33 33 13 34 34 5 12 12 12 35 35 21 22 22 20 23 23 20 36 36 19 37 37 24 38 38 25 39 39 40 41 42 41 42 42 26 43 43 26 44 44 24 25 25 45 46 47 46 47 47 48 49 50 49 50 50 109.518 116.7957 115.9399 113.8624 122.9552 119.0513 117.9376 118.997 122.4658 118.5347 111.4984 104.1378 108.7157 110.1932 112.9774 108.9177 121.4742 118.8686 119.6572 121.3321 118.8936 119.7743 121.0925 122.4905 116.4045 119.4358 120.1346 120.4293 119.7095 119.9126 120.3773 122.0891 112.2522 125.6571 121.9814 116.9366 121.0805 118.8493 123.3153 117.8301 112.9459 125.5243 121.5281 125.9683 114.7538 119.2752 125.2246 114.1657 120.6033 121.6408 119.4293 118.9299 121.2285 120.4849 118.286 110.0307 110.1846 111.471 107.5338 108.6016 108.9181 118.7805 120.6266 120.5929 119.194 120.4005 120.4053 119.4124 119.2616 121.3259 110.0996 111.0721 105.2631 109.776 110.3164 110.2384 110.2858 110.3023 106.0161 110.3733 109.8988 109.876 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 6 6 6 27 27 15 15 15 28 28 16 16 16 2 2 9 9 10 10 8 8 8 10 10 10 8 8 9 9 7 7 12 12 7 7 11 11 7 7 31 31 8 8 32 32 8 8 16 16 8 8 15 15 10 10 33 33 21 21 22 22 19 19 22 22 19 19 21 21 6 6 23 23 6 6 6 20 20 20 17 17 36 36 17 17 38 38 17 17 39 39 21 21 43 43 22 22 44 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 6 9 9 9 15 15 27 27 27 16 16 28 28 28 18 18 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 23 23 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 18 7 29 30 5 12 45 46 47 12 35 48 49 50 20 23 11 12 11 12 2 29 30 2 29 30 13 31 13 31 14 32 14 32 15 16 15 16 14 33 14 33 13 34 13 34 3 5 3 5 4 35 4 35 11 34 11 34 20 36 20 36 24 38 24 38 25 39 25 39 19 37 19 37 40 41 42 40 41 42 18 37 18 37 26 43 26 43 26 44 26 44 1 25 1 25 1 24 1 163.2845 -83.8258 157.3712 41.3734 3.0161 -176.5534 64.9733 -56.8368 -176.1389 -179.9303 -0.3697 60.7018 -61.472 179.6241 178.6338 -1.8378 -177.2244 3.3566 -0.004 -179.423 91.1441 -153.7319 -31.6481 -86.1055 29.0185 151.1023 -0.073 -179.9847 177.2871 -2.6246 0.1003 -179.9097 179.5423 -0.4677 -112.4831 68.8544 68.0953 -110.5671 0.0546 179.8588 179.9655 -0.2302 -0.1198 -179.8401 179.8903 0.1699 0.1994 -179.3517 178.9398 -0.6113 -1.2058 179.2516 -179.927 0.5304 0.0416 179.7606 -179.7621 -0.0431 -177.5605 3.0428 3.2962 -176.1005 -179.3627 0.6482 -0.1722 179.8387 179.2646 -0.4412 0.1131 -179.5927 179.7223 0.6476 0.1726 -178.9022 109.4389 -132.1579 -11.1078 -71.0706 47.3326 168.3827 -177.5125 1.5067 1.8594 -179.1214 0.1367 -179.955 -179.8741 0.0342 -0.0212 -179.8623 179.691 -0.1502 179.8315 -0.0391 -0.0768 -179.9474 -179.8883 -0.0175 -0.0472 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0552311176 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 0 0 0 0 377.6926999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.5061,-1.0351,.2549;-2.2737,2.0713,-1.1374;-1.1766,-1.6357,-.174;-3.4376,.7305,3.1209;-.0639,-1.1405,1.6975;-1.0831,1.5935,-.6935;-3.9691,.6299,-.156;-3.5242,-.4866,.5627;-3.2673,1.9616,-.1235;-5.0984,.5063,-.9643;-4.2275,-1.6861,.4555;-2.3308,-.4458,1.4427;-5.7876,-.6908,-1.0679;-5.3493,-1.7943,-.3502;-1.0778,-1.088,1.0306;-2.3509,.1367,2.6524;3.4976,.411,-1.253;-.1613,1.55,-1.5805;2.2288,.9142,-1.7739;1.1093,1.0688,-1.0561;4.6585,.5871,-2.0089;3.6084,-.2508,-.0253;-.287,1.9352,-3.0186;5.892,.1502,-1.5549;4.8328,-.6948,.4401;5.9704,-.4855,-.3269;-.0464,-2.3402,-.6788;-3.3138,1.3601,4.3923;-3.9846,2.7538,-.3432;-2.8258,2.178,.85;-5.4464,1.37,-1.5192;-3.8906,-2.5474,1.0196;-6.6639,-.7602,-1.6996;-5.8803,-2.7355,-.4137;-1.4676,.1407,3.2871;2.2363,1.1871,-2.8244;1.1016,.8371,.003;4.6004,1.0846,-2.9695;2.7302,-.4417,.5789;.4022,2.7476,-3.2551;-.0191,1.093,-3.6585;-1.2891,2.2553,-3.2887;6.7785,.3062,-2.1548;4.8961,-1.2059,1.3915;.1989,-3.2027,-.0576;.8313,-1.6997,-.7668;-.3305,-2.6862,-1.6694;-2.5987,2.1839,4.3566;-3.0079,.6471,5.1602;-4.295,1.7537,4.6461; 0.000000 10.355383 0.000000 8.713998 3.984217 0.000000 11.449736 4.613606 4.644126 0.000000 7.706980 4.820286 2.232852 4.112005 0.000000 9.032393 1.357546 3.272113 4.564839 3.772269 0.000000 11.602660 2.432061 3.596058 3.321290 4.671195 3.089709 0.000000 11.048200 3.316122 2.715608 2.834277 3.699792 3.444350 1.400394 0.000000 11.188803 1.423760 4.161086 3.474303 4.816672 2.287101 1.505715 2.555516 0.000000 12.756859 3.233925 4.538046 4.415627 5.928173 4.168745 1.394288 2.407479 2.485638 0.000000 11.753381 4.524651 3.115615 3.683512 4.378990 4.686493 2.409263 1.394635 3.816179 2.753329 0.000000 9.925852 3.604949 2.315570 2.329205 2.384563 3.206006 2.529242 1.483294 3.020848 3.789461 2.471936 0.000000 13.363798 4.470033 4.790978 5.008867 6.372582 5.243140 2.425425 2.797100 3.778821 1.385141 2.396921 4.279328 0.000000 12.891992 5.002142 4.179426 4.698695 5.705719 5.458509 2.796306 2.423753 4.300382 2.394295 1.385358 3.760881 1.387423 0.000000 8.619074 4.013942 1.327005 3.639345 1.214650 3.187965 3.566353 2.562277 3.927588 4.763087 3.257154 1.467014 5.171425 4.544324 0.000000 10.211807 4.255742 3.536823 1.324065 2.788039 3.863214 3.278630 2.476279 3.446147 4.557047 3.416249 1.342812 5.131935 4.662074 2.398052 0.000000 4.520305 6.006526 5.215461 8.205483 4.878163 4.763866 7.550014 7.308041 7.031608 8.601417 8.184976 6.478461 9.352160 9.162167 5.328809 7.037875 0.000000 8.297065 2.220465 3.627385 5.788714 4.241862 1.280052 4.168327 4.477712 3.455329 5.083733 5.581360 4.222496 6.077738 6.293875 3.823246 4.970861 3.846079 0.000000 5.980460 4.692239 4.545155 7.490091 4.639910 3.549342 6.411902 6.365437 5.833345 7.383131 7.308615 5.743332 8.205924 8.172528 4.775782 6.416417 1.460964 2.480805 0.000000 6.860387 3.529361 3.649323 6.183530 3.720133 2.283295 5.176152 5.148636 4.562999 6.233825 6.193179 4.513508 7.117789 7.099876 3.713432 5.156987 2.485070 1.456355 1.338855 0.000000 3.983126 7.142708 6.508134 9.585519 6.246818 5.975732 8.824414 8.644182 8.262060 9.813036 9.497461 7.863207 10.565951 10.420066 6.704472 8.429804 1.396463 4.933688 2.462834 3.706320 0.000000 3.985734 6.420912 4.983566 7.778655 4.152741 5.085079 7.629602 7.160622 7.223489 8.789976 7.980752 6.120990 9.463873 9.095463 4.876100 6.544674 1.399061 4.457822 2.513567 3.008220 2.395700 0.000000 8.959480 2.739402 4.651318 7.005045 5.634791 2.481271 4.843094 5.400914 4.154982 5.423242 6.380484 5.454254 6.399786 6.830512 5.114830 6.297170 4.445707 1.494048 2.986855 2.559629 5.224504 5.377061 0.000000 2.699223 8.399085 7.420332 10.451895 6.907752 7.174808 9.971389 9.672349 9.445776 11.012080 10.479432 8.772406 11.719969 11.471654 7.536365 9.254560 2.427435 6.213132 3.748427 4.895644 1.385111 2.777685 6.596179 0.000000 2.701272 7.787320 6.113468 8.810087 5.075155 6.443539 8.920936 8.360424 8.543118 10.101682 9.114351 7.237651 10.726883 10.271669 5.953011 7.562429 2.423201 5.836356 3.777737 4.383309 2.769673 1.383072 6.715067 2.411657 0.000000 1.731733 8.669510 7.240563 10.093400 6.398443 7.362687 10.003363 9.536162 9.558480 11.131475 10.298112 8.487791 11.783125 11.395118 7.203009 8.860404 2.788589 6.581278 4.248853 5.155429 2.387642 2.392752 7.229201 1.385071 1.387889 0.000000 7.721126 4.963103 1.424187 5.947031 2.661993 4.068051 4.947936 4.131822 5.402576 5.805751 4.381330 3.647980 5.986060 5.340993 2.356682 4.747881 4.523114 3.994964 4.119076 3.619247 5.698625 4.260302 4.879724 6.498802 5.269293 6.306020 0.000000 11.829027 5.671420 5.864634 1.424120 4.906814 5.558359 4.652947 4.256768 4.555913 5.710278 5.060861 3.595521 6.335579 6.048513 4.721607 2.334777 8.897483 6.756412 8.303127 7.023802 10.253308 8.368205 8.025783 11.026367 9.284917 10.577035 7.077004 0.000000 12.114052 2.005891 5.213602 4.048808 5.890786 3.144443 2.132181 3.395983 1.091039 2.584154 4.517682 4.020165 3.954900 4.748425 5.009610 4.300245 7.893022 4.194958 6.636094 5.412491 9.064892 8.172020 4.636766 10.285657 9.500138 10.468804 6.447519 4.981691 0.000000 10.836365 2.065430 4.279404 2.761599 4.399827 2.400188 2.171631 2.769535 1.090619 3.354339 4.129373 2.735059 4.547622 4.856726 3.708759 2.764272 6.894225 3.660812 5.833656 4.510937 8.168172 6.932810 4.633608 9.268022 8.189931 9.265681 5.520541 3.668078 1.760156 0.000000 13.292844 3.271592 5.392173 5.096584 6.754307 4.446353 2.142076 3.387693 2.654578 1.084008 3.837323 4.666596 2.137076 3.374759 5.623890 5.339123 8.999196 5.288488 7.692943 6.578893 10.146993 9.319208 5.402433 11.403889 10.666001 11.627907 6.605418 6.284448 2.331257 3.624066 0.000000 11.522008 5.347789 3.101872 3.919901 4.133083 5.288055 3.388703 2.142406 4.693232 3.836584 1.083277 2.651202 3.376823 2.138000 3.168861 3.498767 8.276572 6.120168 7.565255 6.510273 9.596010 7.912061 7.027518 10.469205 8.936709 10.163839 4.207735 5.193896 5.474343 4.846853 4.920565 0.000000 14.306799 5.254201 5.762350 5.989052 7.432649 6.139806 3.402478 3.879557 4.629208 2.143623 3.381995 5.361791 1.082488 2.149101 6.226232 6.192498 10.238484 6.901755 9.049244 8.011296 11.406440 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-7.4802,-1.2705,.376;2.3221,1.9076,-1.5294;.7623,-.4879,1.5821;4.0147,-2.2738,-1.2854;.1779,-2.202,.2478;1.1358,1.1918,-1.3468;3.8782,.7337,-.0514;3.3707,-.3326,.7156;3.4486,.9991,-1.4755;4.7798,1.6281,.5396;3.7831,-.4674,2.0486;2.4172,-1.3359,.1599;5.1812,1.4858,1.8642;4.6778,.4297,2.6233;1.0251,-1.4075,.636;2.7782,-2.2375,-.7763;-3.5488,.9313,-.3536;.1211,1.931,-1.0399;-2.3118,1.6874,-.5632;-1.1123,1.1677,-.885;-4.7334,1.6335,-.0719;-3.6136,-.4742,-.4022;.154,3.4187,-.841;-5.9383,.9733,.15;-4.8078,-1.148,-.1819;-5.961,-.4153,.0925;-.5544,-.5207,2.1738;4.2582,-3.291,-2.2806;4.2388,1.5222,-2.0159;3.1912,.0905,-2.0184;5.1689,2.4491,-.0543;3.3923,-1.29,2.6374;5.8823,2.1897,2.2993;4.9834,.3021,3.6561;2.0676,-2.9663,-1.1566;-2.4068,2.7612,-.4294;-.996,.0997,-1.0378;-4.7125,2.7173,-.0256;-2.7253,-1.0585,-.6092;-.3635,3.9189,-1.666;-.3635,3.6871,.0832;1.1747,3.7918,-.7947;-6.8414,1.5308,.3651;-4.8419,-2.2297,-.2203;-.6932,-1.4507,2.7292;-1.328,-.4268,1.4131;-.5859,.3316,2.85;3.5996,-3.1451,-3.1407;4.109,-4.2851,-1.8513;5.2966,-3.1713,-2.5846; 0.3051540 0.0733236 0.0686590 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= 759 759 759 759 759 MxSgAt= 50 MxSgA2= 50. 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= 756 RedAO= T EigKep= 1.55D-06 NBF= 756 NBsUse= 750 1.00D-06 EigRej= 9.68D-07 NBFU= 750 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= 762 759 759 761 762 MxSgAt= 50 MxSgA2= 50. 1 1.33053585e+00 5.16724245e-01 -4.47559343e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 17 8 8 8 8 7 6 6 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 1 1 1 0.013543351 -0.004993213 0.005247620 -0.010463198 0.009180668 -0.013955094 -0.006254572 -0.002906068 -0.010777494 -0.009997246 0.002658737 -0.001851580 0.015524964 -0.001290981 0.007624912 0.007638738 -0.004836533 0.014805201 -0.000053924 0.002035684 0.000061950 0.000793245 -0.000135012 0.000678847 -0.010064274 0.002388836 0.009637880 -0.002164915 0.003831893 -0.002685244 0.000573541 -0.004364984 0.002322886 0.000475913 -0.000955019 -0.000782179 -0.003906618 -0.000376664 -0.003017565 -0.002046007 -0.004176126 -0.000331166 -0.009910593 0.005627544 0.005003975 0.009858090 -0.003253888 -0.000611485 -0.004118079 0.001446964 -0.001983057 0.011781365 -0.001545867 -0.005454689 0.003543132 -0.000287298 -0.003074051 -0.003795989 0.000385313 0.002753749 0.001443772 0.001977193 -0.004763177 -0.003631897 -0.001702101 0.004169514 -0.002626169 0.001285969 -0.004873464 0.003554833 0.001380658 -0.003843125 -0.001152635 -0.002153979 0.004696136 -0.006422384 0.002391991 -0.002567209 0.009249700 -0.005926850 -0.006026817 -0.000491424 0.005436137 0.010286471 0.000206150 0.000537137 -0.001322585 0.001822216 -0.000933356 -0.000245757 0.000021992 0.001127087 -0.000509670 0.000975537 -0.000662581 0.000582774 -0.001247234 -0.000091026 -0.000900723 -0.000802963 -0.001381105 -0.000068564 -0.000361162 0.000226438 -0.000049313 0.000156619 0.000183128 -0.000550418 -0.000658350 -0.000661999 0.000591735 -0.000229363 0.000594638 -0.000978844 -0.000554644 0.000234746 0.000175958 0.001611957 0.001388023 0.000248956 0.000795015 -0.001818971 -0.000575449 -0.001995942 0.000125934 0.001692833 0.001212571 -0.000179801 -0.000144730 0.000778252 -0.000613160 0.000754609 -0.000890152 -0.000008471 0.002557796 -0.000464264 0.002070412 0.001561163 -0.001522571 0.000018293 -0.001266887 0.001440151 0.000919705 -0.001626879 0.000506938 -0.002290560 0.000113176 -0.001681471 0.000092485 -0.000730925 0.015524964 0.004376845 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1667.78633178415 -1667.78633450907 -0.000002724915 -1667.78633451590 -0.000000006829 -1667.78633453858 -0.000000022678 -1667.78633453935 -0.000000000773 -1667.78633453977 -0.000000000417 -1667.78633453956 0.000000000212 -1667.78633453942 0.000000000139 -1667.78633454 8 1.661616684586e+03 -9.249952611017e+03 3.250853804212e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414333427 LenY= 1413717987 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) PT869780.600S Wed Oct 9 22:49:55 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl O O O O N C C 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 H H H 0.351149 0.245913 -0.005989 -0.091913 -0.318583 -0.456301 0.127535 0.243743 -0.445037 -0.126412 -0.105928 0.234733 -0.137592 -0.384449 -0.319303 -0.223260 0.575673 0.074213 -0.371399 -0.124404 -0.330601 -0.838801 -0.677322 -0.599715 -0.413349 0.831630 -0.248274 -0.259402 0.183693 0.172978 0.148623 0.148393 0.156352 0.157732 0.177721 0.164423 0.166352 0.158550 0.177230 0.185589 0.186538 0.179631 0.175790 0.173646 0.182597 0.197349 0.182845 0.172556 0.169263 0.175593 -0.00000 -101.55862 -19.17470 -19.16822 -19.16771 -19.10934 -14.35897 -10.30628 -10.24650 -10.24174 -10.22201 -10.21957 -10.21955 -10.21461 -10.19562 -10.19197 -10.18892 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1.91535 1.91627 1.92112 1.92718 1.94115 1.94892 1.95403 1.95932 1.96696 1.97509 1.97838 1.97982 1.98480 1.99385 2.01372 2.01762 2.03221 2.03701 2.05528 2.05824 2.06803 2.07876 2.07925 2.08114 2.08707 2.09804 2.10765 2.11726 2.12768 2.13436 2.13921 2.15089 2.16823 2.17163 2.17469 2.19323 2.20239 2.21961 2.22738 2.23266 2.24883 2.25291 2.26208 2.26958 2.28367 2.28784 2.29936 2.32144 2.32839 2.34859 2.36419 2.37211 2.39819 2.40603 2.40920 2.41543 2.42601 2.43110 2.43592 2.46877 2.47601 2.48007 2.49089 2.49832 2.50062 2.51317 2.52621 2.53203 2.54034 2.54945 2.55165 2.56525 2.57343 2.58281 2.58855 2.61004 2.61327 2.62034 2.62262 2.63279 2.63343 2.64178 2.65940 2.66810 2.68452 2.68667 2.68973 2.70217 2.70886 2.71147 2.72171 2.72999 2.73158 2.73378 2.75631 2.76087 2.76491 2.76624 2.77365 2.77480 2.78034 2.78906 2.79367 2.80395 2.81098 2.81313 2.82870 2.83611 2.84169 2.84764 2.84875 2.85868 2.86227 2.87206 2.88091 2.89084 2.89779 2.90808 2.91082 2.92840 2.94126 2.94164 2.94459 2.94999 2.97620 2.98806 3.00597 3.01694 3.03731 3.04252 3.05463 3.06483 3.06893 3.08389 3.08975 3.11169 3.11892 3.12658 3.14066 3.14842 3.17617 3.18365 3.19048 3.19550 3.20534 3.22038 3.23898 3.24200 3.25131 3.25928 3.28916 3.29905 3.33557 3.34741 3.36046 3.37152 3.38258 3.40054 3.40767 3.44187 3.45318 3.51135 3.54936 3.55930 3.58535 3.59543 3.59985 3.60593 3.62717 3.65819 3.67027 3.73900 3.79019 3.80129 3.80573 3.80831 3.81467 3.84947 3.85792 3.87328 3.89416 3.94774 3.99081 4.01094 4.02709 4.03290 4.04334 4.07642 4.09131 4.10410 4.12314 4.14724 4.16123 4.17821 4.20015 4.30721 4.33362 4.35973 4.41366 4.42190 4.58304 4.78267 4.83412 4.85733 5.02858 5.10871 5.11804 5.13197 5.25652 5.40438 5.43965 5.46612 5.65299 5.76339 5.80170 5.91561 9.77452 23.55506 23.63898 23.75024 23.82546 23.87640 23.89460 23.91629 23.92110 23.92297 23.94938 23.95790 23.97681 23.98659 24.00209 24.02484 24.05613 24.09747 24.09843 24.16980 24.18354 24.21990 24.22826 25.82610 26.12218 26.57221 35.58152 49.92106 49.95065 49.95867 50.05442 215.76557 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 47 48 49 50 Cl O O O O N C C 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 H H H 0.371117 0.165247 -0.007661 -0.108083 -0.341247 -0.420879 0.345815 0.197424 -0.474662 -0.177389 -0.142918 0.391210 -0.163172 -0.401561 -0.427241 -0.313962 0.532538 0.052482 -0.289829 -0.428472 -0.134583 -0.814055 -0.597540 -0.526323 -0.435121 0.807487 -0.200402 -0.248911 0.185735 0.174199 0.151130 0.149975 0.158320 0.159587 0.182017 0.164990 0.164133 0.161128 0.172110 0.193040 0.176311 0.179569 0.178277 0.177047 0.184545 0.171272 0.182640 0.174635 0.172625 0.177406 -0.00000 1.30770341e+00 4.61106963e-01 -2.05424065e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3239 1.1720 -0.5221 3.5629 -173.0109 -152.0235 -161.8701 -21.4146 -8.7547 10.1331 -10.7094 10.2780 0.4314 -21.4146 -8.7547 10.1331 225.0756 -18.8449 9.9633 37.2830 47.0921 -31.8999 67.0408 -39.2648 -37.1037 36.3010 -17065.6554 -2731.2083 -1663.3634 -421.0968 -200.2628 -252.7317 115.0288 -72.2027 56.9472 -2785.6885 -2826.3254 -717.3715 221.7723 -140.8609 -88.2596 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1667.7863345 5.373E-9 3.956E-6 -12.4483628,-3.7996876,16.2480504,0.7622228,-13.2686207,4.4964304 C01 [X(C22H22Cl1N1O4)] -1.3094189 0.4725348 -0.1644384 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.4188,-1.4512,-.0954;-2.3179,2.3293,-.9432;-.9472,-1.5628,-.0346;-3.5791,.7367,3.092;-.0119,-.9971,1.9314;-1.0984,1.7962,-.5172;-3.9264,.6692,-.1424;-3.4173,-.4734,.5041;-3.3398,2.049,.0441;-4.9882,.5239,-1.0445;-3.9885,-1.7229,.2258;-2.2977,-.405,1.4872;-5.5467,-.7214,-1.3146;-5.0416,-1.8526,-.6741;-.9824,-.995,1.1845;-2.4329,.1688,2.7005;3.4116,.3688,-1.3061;-.2175,1.6901,-1.4568;2.1414,.9459,-1.7526;1.0573,1.1616,-.9841;4.4672,.2578,-2.2276;3.6297,-.101,.003;-.433,2.0474,-2.899;5.694,-.2932,-1.8694;4.8476,-.6544,.3758;5.87,-.7449,-.5667;.2742,-2.2395,-.4025;-3.5785,1.3131,4.4157;-4.1008,2.8094,-.1368;-2.9177,2.201,1.0368;-5.3782,1.4067,-1.5414;-3.5961,-2.6016,.7258;-6.3699,-.8086,-2.0153;-5.468,-2.8304,-.8704;-1.605,.1952,3.4038;2.1041,1.2023,-2.8075;1.0755,.9266,.0752;4.3265,.6092,-3.2443;2.8436,-.0425,.746;.1352,2.9487,-3.151;-.0754,1.2416,-3.5445;-1.4842,2.2292,-3.1113;6.4964,-.3701,-2.5926;5.0001,-1.0137,1.386;.4341,-3.1039,.2454;1.1288,-1.5675,-.338;.1249,-2.5609,-1.4316;-2.8293,2.1061,4.4834;-3.3845,.5414,5.1653;-4.5734,1.7297,4.5623; Gaussian 16 GINC-HAMILTON20 APULGAR Optimization enoxastrobin CONF26 octanol EM64L-G16RevC.01 144 C1[X(C22H22ClNO4)] 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 0 0 0 0 377.6926999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.4188,-1.4512,-.0954;-2.3179,2.3293,-.9432;-.9472,-1.5628,-.0346;-3.5791,.7367,3.092;-.0119,-.9971,1.9314;-1.0984,1.7962,-.5172;-3.9264,.6692,-.1424;-3.4173,-.4734,.5041;-3.3398,2.049,.0441;-4.9882,.5239,-1.0445;-3.9885,-1.7229,.2258;-2.2977,-.405,1.4872;-5.5467,-.7214,-1.3146;-5.0416,-1.8526,-.6741;-.9824,-.995,1.1845;-2.4329,.1688,2.7005;3.4116,.3688,-1.3061;-.2175,1.6901,-1.4568;2.1414,.9459,-1.7526;1.0573,1.1616,-.9841;4.4672,.2578,-2.2276;3.6297,-.101,.003;-.433,2.0474,-2.899;5.694,-.2932,-1.8694;4.8476,-.6544,.3758;5.87,-.7449,-.5667;.2742,-2.2395,-.4025;-3.5785,1.3131,4.4157;-4.1008,2.8094,-.1368;-2.9177,2.201,1.0368;-5.3782,1.4067,-1.5414;-3.5961,-2.6016,.7258;-6.3699,-.8086,-2.0153;-5.468,-2.8304,-.8704;-1.605,.1952,3.4038;2.1041,1.2023,-2.8075;1.0755,.9266,.0752;4.3265,.6092,-3.2443;2.8436,-.0425,.746;.1352,2.9487,-3.151;-.0754,1.2416,-3.5445;-1.4842,2.2292,-3.1113;6.4964,-.3701,-2.5926;5.0001,-1.0137,1.386;.4341,-3.1039,.2454;1.1288,-1.5675,-.338;.1249,-2.5609,-1.4316;-2.8293,2.1061,4.4834;-3.3845,.5414,5.1653;-4.5734,1.7297,4.5623; Optimization enoxastrobin CONF26 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 47 48 49 50 35 16 16 16 16 14 12 12 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 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 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 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 3 4 4 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 16 17 17 17 18 18 19 19 20 21 21 22 22 23 23 23 24 24 25 25 27 27 27 28 28 28 26 6 9 15 27 16 28 15 18 8 9 10 11 12 29 30 13 31 14 32 15 16 14 33 34 35 19 21 22 20 23 20 36 37 24 38 25 39 40 41 42 26 43 26 44 45 46 47 48 49 50 1.7663 1.3975 1.4482 1.3453 1.4439 1.3377 1.4438 1.2246 1.2923 1.4081 1.5109 1.4008 1.4018 1.4915 1.0909 1.0893 1.3914 1.0855 1.3912 1.0845 1.473 1.3489 1.3946 1.0846 1.0847 1.0866 1.4648 1.4056 1.4079 1.4588 1.5014 1.3462 1.0863 1.0852 1.3917 1.085 1.3888 1.0832 1.0948 1.0927 1.0877 1.39 1.083 1.3935 1.083 1.0921 1.0891 1.0884 1.093 1.0931 1.0886 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 6 15 16 2 8 8 9 7 7 11 2 2 2 7 7 29 7 7 13 8 8 14 8 8 15 10 10 14 11 11 13 3 3 5 4 4 12 19 19 21 6 6 20 17 17 20 18 18 19 17 17 24 17 17 25 18 18 18 40 40 41 21 21 26 22 22 26 1 1 24 3 3 3 45 45 46 4 4 4 48 48 49 2 3 4 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 9 27 28 18 9 10 10 11 12 12 7 29 30 29 30 30 13 31 31 14 32 32 15 16 16 14 33 33 13 34 34 5 12 12 12 35 35 21 22 22 20 23 23 20 36 36 19 37 37 24 38 38 25 39 39 40 41 42 41 42 42 26 43 43 26 44 44 24 25 25 45 46 47 46 47 47 48 49 50 49 50 50 109.518 116.7957 115.9399 113.8624 122.9552 119.0513 117.9376 118.997 122.4658 118.5347 111.4984 104.1378 108.7157 110.1932 112.9774 108.9177 121.4742 118.8686 119.6572 121.3321 118.8936 119.7743 121.0925 122.4905 116.4045 119.4358 120.1346 120.4293 119.7095 119.9126 120.3773 122.0891 112.2522 125.6571 121.9814 116.9366 121.0805 118.8493 123.3153 117.8301 112.9459 125.5243 121.5281 125.9683 114.7538 119.2752 125.2246 114.1657 120.6033 121.6408 119.4293 118.9299 121.2285 120.4849 118.286 110.0307 110.1846 111.471 107.5338 108.6016 108.9181 118.7805 120.6266 120.5929 119.194 120.4005 120.4053 119.4124 119.2616 121.3259 110.0996 111.0721 105.2631 109.776 110.3164 110.2384 110.2858 110.3023 106.0161 110.3733 109.8988 109.876 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 6 6 6 27 27 15 15 15 28 28 16 16 16 2 2 9 9 10 10 8 8 8 10 10 10 8 8 9 9 7 7 12 12 7 7 11 11 7 7 31 31 8 8 32 32 8 8 16 16 8 8 15 15 10 10 33 33 21 21 22 22 19 19 22 22 19 19 21 21 6 6 23 23 6 6 6 20 20 20 17 17 36 36 17 17 38 38 17 17 39 39 21 21 43 43 22 22 44 44 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 6 9 9 9 15 15 27 27 27 16 16 28 28 28 18 18 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 23 23 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 18 7 29 30 5 12 45 46 47 12 35 48 49 50 20 23 11 12 11 12 2 29 30 2 29 30 13 31 13 31 14 32 14 32 15 16 15 16 14 33 14 33 13 34 13 34 3 5 3 5 4 35 4 35 11 34 11 34 20 36 20 36 24 38 24 38 25 39 25 39 19 37 19 37 40 41 42 40 41 42 18 37 18 37 26 43 26 43 26 44 26 44 1 25 1 25 1 24 1 24 163.2845 -83.8258 157.3712 41.3734 3.0161 -176.5534 64.9733 -56.8368 -176.1389 -179.9303 -0.3697 60.7018 -61.472 179.6241 178.6338 -1.8378 -177.2244 3.3566 -0.004 -179.423 91.1441 -153.7319 -31.6481 -86.1055 29.0185 151.1023 -0.073 -179.9847 177.2871 -2.6246 0.1003 -179.9097 179.5423 -0.4677 -112.4831 68.8544 68.0953 -110.5671 0.0546 179.8588 179.9655 -0.2302 -0.1198 -179.8401 179.8903 0.1699 0.1994 -179.3517 178.9398 -0.6113 -1.2058 179.2516 -179.927 0.5304 0.0416 179.7606 -179.7621 -0.0431 -177.5605 3.0428 3.2962 -176.1005 -179.3627 0.6482 -0.1722 179.8387 179.2646 -0.4412 0.1131 -179.5927 179.7223 0.6476 0.1726 -178.9022 109.4389 -132.1579 -11.1078 -71.0706 47.3326 168.3827 -177.5125 1.5067 1.8594 -179.1214 0.1367 -179.955 -179.8741 0.0342 -0.0212 -179.8623 179.691 -0.1502 179.8315 -0.0391 -0.0768 -179.9474 -179.8883 -0.0175 -0.0472 179.8236 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00034 0.00219 0.00340 0.00375 0.00455 0.00615 0.00710 0.00797 0.01093 0.01193 0.01511 0.01613 0.01712 0.01732 0.01743 0.01788 0.01847 0.02122 0.02143 0.02181 0.02208 0.02252 0.02294 0.02438 0.02466 0.02501 0.02590 0.02620 0.02679 0.02721 0.02817 0.02849 0.02890 0.02911 0.04208 0.04653 0.05106 0.05456 0.05679 0.05796 0.08039 0.08291 0.08381 0.08385 0.08449 0.08586 0.09850 0.10867 0.11291 0.11521 0.11730 0.11875 0.11942 0.12024 0.12122 0.12157 0.12176 0.12485 0.12583 0.12666 0.13394 0.13539 0.14056 0.14507 0.14680 0.15223 0.17332 0.18006 0.18214 0.18350 0.18423 0.18516 0.18679 0.18725 0.18778 0.19066 0.19278 0.19342 0.19524 0.19585 0.19997 0.20111 0.21165 0.22604 0.22992 0.23225 0.23805 0.24135 0.24665 0.25027 0.26033 0.26235 0.28855 0.29892 0.30565 0.30924 0.32623 0.32851 0.33188 0.33332 0.33359 0.33383 0.33702 0.33875 0.34037 0.34394 0.34432 0.34537 0.34944 0.35152 0.35164 0.35365 0.35451 0.35543 0.35559 0.35601 0.35640 0.35716 0.35799 0.35980 0.36023 0.36118 0.36899 0.38391 0.39721 0.41085 0.41154 0.42771 0.43688 0.44642 0.45387 0.45655 0.45974 0.46105 0.46401 0.46894 0.50013 0.50199 0.52841 0.58434 0.59746 0.70503 0.76937 1.53077 Angle between quadratic step and forces= 81.14 degrees. 1 2 0.00037461 0.00000020 0.00000018 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 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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 3.33791 2.64085 2.73678 2.54225 2.72864 2.52796 2.72835 2.31421 2.44212 2.66100 2.85521 2.64712 2.64901 2.81849 2.06150 2.05847 2.62928 2.05125 2.62904 2.04939 2.78357 2.54907 2.63545 2.04953 2.04970 2.05337 2.76814 2.65623 2.66053 2.75668 2.83715 2.54393 2.05274 2.05068 2.63001 2.05027 2.62437 2.04697 2.06888 2.06482 2.05551 2.62666 2.04651 2.63331 2.04653 2.06370 2.05803 2.05677 2.06552 2.06566 2.05711 1.91145 2.03847 2.02353 1.98727 2.14597 2.07784 2.05840 2.07689 2.13743 2.06882 1.94601 1.81755 1.89745 1.92323 1.97183 1.90097 2.12012 2.07465 2.08841 2.11765 2.07508 2.09046 2.11346 2.13786 2.03164 2.08455 2.09674 2.10189 2.08932 2.09287 2.10098 2.13086 1.95917 2.19313 2.12898 2.04093 2.11325 2.07431 2.15226 2.05652 1.97128 2.19081 2.12106 2.19856 2.00283 2.08175 2.18558 1.99257 2.10492 2.12303 2.08443 2.07572 2.11584 2.10286 2.06448 1.92040 1.92308 1.94554 1.87682 1.89546 1.90098 2.07311 2.10533 2.10474 2.08033 2.10138 2.10147 2.08414 2.08151 2.11754 1.92160 1.93857 1.83719 1.91595 1.92538 1.92402 1.92485 1.92514 1.85033 1.92638 1.91810 1.91770 2.84985 -1.46304 2.74665 0.72210 0.05264 -3.08144 1.13400 -0.99199 -3.07420 -3.14038 -0.00645 1.05945 -1.07289 3.13503 3.11775 -0.03207 -3.09315 0.05858 -0.00007 -3.13152 1.59076 -2.68313 -0.55236 -1.50283 0.50647 2.63723 -0.00127 -3.14133 3.09424 -0.04581 0.00175 -3.14002 3.13360 -0.00816 -1.96320 1.20174 1.18849 -1.92976 0.00095 3.13913 3.14099 -0.00402 -0.00209 -3.13880 3.13968 0.00297 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0.82551 2.93822 -3.09819 0.02636 0.03244 -3.12619 0.00238 -3.14082 -3.13940 0.00058 -0.00038 -3.13920 3.13616 -0.00266 3.13863 -0.00069 -0.00136 -3.14068 -3.13962 -0.00029 -0.00079 3.13854 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000003 0.002124 0.000375 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.058948e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 784 A 756 A 756 1201 784 105 105 2669.7489575488 50 50 50 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 -0.0559965471 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 10.479322 0.000000 8.366990 4.225245 0.000000 11.657620 4.517644 4.689351 0.000000 7.715615 4.964394 2.249436 4.132444 0.000000 9.125088 1.397477 3.396878 4.505801 3.870171 0.000000 11.541779 2.446241 3.724123 3.253685 4.732855 3.067273 0.000000 10.896640 3.340417 2.752870 2.861367 3.729265 3.401710 1.408143 0.000000 11.314547 1.448244 4.333126 3.326983 4.890270 2.324376 1.510914 2.565241 0.000000 12.599065 3.224845 4.658754 4.375052 5.994344 4.126408 1.400795 2.420903 2.495649 0.000000 11.415106 4.536240 3.056651 3.799009 4.387382 4.614018 2.421091 1.401797 3.831646 2.767898 0.000000 9.900024 3.658321 2.341025 2.349589 2.402609 3.209550 2.542077 1.491480 3.031592 3.809330 2.487371 0.000000 13.043175 4.457533 4.847865 5.041388 6.422300 5.173197 2.435838 2.811374 3.793709 1.391357 2.409078 4.301886 0.000000 12.480315 4.997876 4.154158 4.798610 5.728681 5.374704 2.808185 2.434908 4.316815 2.405839 1.391230 3.780965 1.394620 0.000000 8.510428 4.166695 1.345300 3.657847 1.224627 3.271089 3.632789 2.581348 4.015422 4.829241 3.238143 1.473004 5.210842 4.546050 0.000000 10.368103 4.237613 3.561812 1.337737 2.794910 3.844851 3.250114 2.491077 3.378484 4.547600 3.481789 1.348910 5.158438 4.720092 2.399273 0.000000 4.564752 6.066483 4.934213 8.267230 4.905856 4.795774 7.435703 7.114715 7.087063 8.405239 7.841110 6.402890 9.024356 8.762978 5.231641 7.088739 0.000000 8.368703 2.254819 3.624413 5.735866 4.329289 1.292316 4.065169 4.331815 3.482826 4.928425 5.357261 4.169373 5.851167 6.036165 3.843323 4.950280 3.865030 0.000000 6.028645 4.738606 4.334072 7.499137 4.688682 3.570068 6.283854 6.164885 5.872644 7.177040 6.972225 5.659209 7.878967 7.783932 4.706553 6.431004 1.464839 2.491103 0.000000 6.934348 3.571814 3.513085 6.187982 3.781939 2.295218 5.078227 4.991013 4.602113 6.079361 5.936721 4.451713 6.875196 6.810161 3.676155 5.171413 2.504871 1.458772 1.346189 0.000000 4.022361 7.209621 6.118722 9.657575 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5.811098 4.473996 7.050012 5.443587 7.892771 7.220749 2.527675 9.701962 6.778620 11.409891 7.659036 9.345754 9.343515 8.658084 12.595616 9.327565 7.216353 7.423189 8.090665 1.794844 0.000000 13.252408 5.979701 6.717293 2.033901 5.929915 6.154770 4.865993 4.760185 4.694436 5.749966 5.573925 4.380879 6.441563 6.361792 5.632859 3.238025 10.002487 7.429988 9.250982 7.924057 11.401797 9.561854 8.539014 12.283276 10.581441 11.895195 7.993930 1.088573 4.844676 3.923363 6.165015 5.868119 7.275701 7.149089 3.536639 9.959025 7.258763 11.891442 8.527415 9.118722 9.283912 8.287202 13.347036 10.453078 8.189922 8.209734 8.741283 1.785957 1.785769 0.000000 C22H22ClNO4 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 0 0 0 0 377.6926999999997 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0.3051540 0.0733236 0.0686590 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= 756 RedAO= T EigKep= 1.55D-06 NBF= 756 NBsUse= 750 1.00D-06 EigRej= 9.68D-07 NBFU= 750 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= 759 759 759 759 759 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1667.78633453979 -1667.78633454 1 1.661616686470e+03 -9.249952608248e+03 3.250853799559e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414333427 LenY= 1413717987 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= 50. Will process 51 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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. 15538 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 150 IRICut= 375 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 6.77D-14 1.00D-09 XBig12= 6.18D+02 1.86D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 6.77D-14 1.00D-09 XBig12= 9.40D+01 1.00D+00. 150 vectors produced by pass 2 Test12= 6.77D-14 1.00D-09 XBig12= 1.35D+00 1.37D-01. 150 vectors produced by pass 3 Test12= 6.77D-14 1.00D-09 XBig12= 8.17D-03 8.60D-03. 150 vectors produced by pass 4 Test12= 6.77D-14 1.00D-09 XBig12= 2.10D-05 2.90D-04. 139 vectors produced by pass 5 Test12= 6.77D-14 1.00D-09 XBig12= 3.93D-08 1.29D-05. 59 vectors produced by pass 6 Test12= 6.77D-14 1.00D-09 XBig12= 6.11D-11 5.03D-07. 4 vectors produced by pass 7 Test12= 6.77D-14 1.00D-09 XBig12= 7.33D-14 2.22D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 952 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 446.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 604.715 44.155 397.728 -48.364 16.881 336.010 628.361 43.440 447.575 -59.722 18.734 382.046 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT149782.600S 2024-10-10T05:59:15.000 -101.55862 -19.17470 -19.16822 -19.16771 -19.10934 -14.35897 -10.30628 -10.24650 -10.24174 -10.22201 -10.21957 -10.21955 -10.21461 -10.19562 -10.19197 -10.18892 -10.18884 -10.18613 -10.18545 -10.18457 -10.18423 -10.18415 -10.17976 -10.17533 -10.17502 -10.17456 -10.17426 -10.16549 -9.47317 -7.23758 -7.22815 -7.22775 -1.10812 -1.08938 -1.08795 -1.01752 -0.89812 -0.89153 -0.86717 -0.85020 -0.81485 -0.79628 -0.76809 -0.76398 -0.74753 -0.73875 -0.73619 -0.71518 -0.69844 -0.67994 -0.63644 -0.62404 -0.62136 -0.60637 -0.59348 -0.57812 -0.55722 -0.54280 -0.53815 -0.52349 -0.51649 -0.50096 -0.49709 -0.48848 -0.48228 -0.48114 -0.47450 -0.47380 -0.46829 -0.46433 -0.45942 -0.44995 -0.43600 -0.43441 -0.43243 -0.42391 -0.42105 -0.41597 -0.40791 -0.40670 -0.40205 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl O O O O N C C 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 H H H 0.371117 0.165247 -0.007662 -0.108083 -0.341247 -0.420879 0.345815 0.197424 -0.474662 -0.177389 -0.142918 0.391209 -0.163172 -0.401561 -0.427241 -0.313961 0.532538 0.052482 -0.289829 -0.428472 -0.134583 -0.814055 -0.597540 -0.526324 -0.435121 0.807488 -0.200402 -0.248911 0.185735 0.174199 0.151130 0.149975 0.158320 0.159587 0.182017 0.164990 0.164133 0.161128 0.172110 0.193040 0.176311 0.179568 0.178277 0.177047 0.184545 0.171272 0.182640 0.174635 0.172625 0.177406 -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 28 Cl O O O O N C C C C C C C C C C C C C C C C C C C C C C 0.371117 0.165247 -0.007662 -0.108083 -0.341247 -0.420879 0.345815 0.197424 -0.114728 -0.026259 0.007058 0.391209 -0.004851 -0.241974 -0.427241 -0.131944 0.532538 0.052482 -0.124840 -0.264339 0.026546 -0.641945 -0.048620 -0.348047 -0.258075 0.807488 0.338055 0.275756 0.00000 1.30770195e+00 4.61106458e-01 -2.05423115e-01 6.04715373e+02 4.41552056e+01 3.97727752e+02 -4.83639563e+01 1.68806974e+01 3.36010300e+02 -2.7464 -0.0006 0.0007 0.0014 5.2461 9.5003 18.4171 23.2078 26.7190 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.4135 22.9588 26.7142 37.4530 47.6597 51.4452 61.5339 67.6722 71.4360 76.8341 85.3490 107.8607 113.0101 122.3496 139.4474 152.6480 166.1628 180.4625 191.2271 205.3281 209.6965 234.0583 270.4465 282.7735 306.7663 316.4876 322.5464 337.4217 353.8054 362.5440 378.8093 385.4930 405.5445 419.8759 427.7649 435.8191 490.5615 496.5333 519.4290 524.8425 558.2690 574.2802 604.8819 630.1015 639.7812 644.0171 711.9997 724.2155 725.6746 762.2334 778.0383 782.1079 802.6764 829.9682 836.5552 843.2044 847.6090 865.0660 895.4151 899.0359 924.6634 928.7653 956.4727 968.7550 973.2853 988.8622 992.5134 1002.6380 1006.0014 1006.9827 1008.4274 1021.6810 1041.8863 1055.2483 1061.2348 1072.5345 1094.6072 1127.9310 1141.1634 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Gaussian 16 10-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C22H22ClNO4)] 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 0 0 0 0 377.6926999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.4188,-1.4512,-.0954;-2.3179,2.3293,-.9432;-.9472,-1.5628,-.0346;-3.5791,.7367,3.092;-.0119,-.9971,1.9314;-1.0984,1.7962,-.5172;-3.9264,.6692,-.1424;-3.4173,-.4734,.5041;-3.3398,2.049,.0441;-4.9882,.5239,-1.0445;-3.9885,-1.7229,.2258;-2.2977,-.405,1.4872;-5.5467,-.7214,-1.3146;-5.0416,-1.8526,-.6741;-.9824,-.995,1.1845;-2.4329,.1688,2.7005;3.4116,.3688,-1.3061;-.2175,1.6901,-1.4568;2.1414,.9459,-1.7526;1.0573,1.1616,-.9841;4.4672,.2578,-2.2276;3.6297,-.101,.003;-.433,2.0474,-2.899;5.694,-.2932,-1.8694;4.8476,-.6544,.3758;5.87,-.7449,-.5667;.2742,-2.2395,-.4025;-3.5785,1.3131,4.4157;-4.1008,2.8094,-.1368;-2.9177,2.201,1.0368;-5.3782,1.4067,-1.5414;-3.5961,-2.6016,.7258;-6.3699,-.8086,-2.0153;-5.468,-2.8304,-.8704;-1.605,.1952,3.4038;2.1041,1.2023,-2.8075;1.0755,.9266,.0752;4.3265,.6092,-3.2443;2.8436,-.0425,.746;.1352,2.9487,-3.151;-.0754,1.2416,-3.5445;-1.4842,2.2292,-3.1113;6.4964,-.3701,-2.5926;5.0001,-1.0137,1.386;.4341,-3.1039,.2454;1.1288,-1.5675,-.338;.1249,-2.5609,-1.4316;-2.8293,2.1061,4.4834;-3.3845,.5414,5.1653;-4.5734,1.7297,4.5623; 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 enoxastrobin CONF26 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 47 48 49 50 35 16 16 16 16 14 12 12 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 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 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 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 784 A 756 A 756 1201 784 105 105 2669.7489575488 50 50 50 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 -0.0559965471 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 10.479322 0.000000 8.366990 4.225245 0.000000 11.657620 4.517644 4.689351 0.000000 7.715615 4.964394 2.249436 4.132444 0.000000 9.125088 1.397477 3.396878 4.505801 3.870171 0.000000 11.541779 2.446241 3.724123 3.253685 4.732855 3.067273 0.000000 10.896640 3.340417 2.752870 2.861367 3.729265 3.401710 1.408143 0.000000 11.314547 1.448244 4.333126 3.326983 4.890270 2.324376 1.510914 2.565241 0.000000 12.599065 3.224845 4.658754 4.375052 5.994344 4.126408 1.400795 2.420903 2.495649 0.000000 11.415106 4.536240 3.056651 3.799009 4.387382 4.614018 2.421091 1.401797 3.831646 2.767898 0.000000 9.900024 3.658321 2.341025 2.349589 2.402609 3.209550 2.542077 1.491480 3.031592 3.809330 2.487371 0.000000 13.043175 4.457533 4.847865 5.041388 6.422300 5.173197 2.435838 2.811374 3.793709 1.391357 2.409078 4.301886 0.000000 12.480315 4.997876 4.154158 4.798610 5.728681 5.374704 2.808185 2.434908 4.316815 2.405839 1.391230 3.780965 1.394620 0.000000 8.510428 4.166695 1.345300 3.657847 1.224627 3.271089 3.632789 2.581348 4.015422 4.829241 3.238143 1.473004 5.210842 4.546050 0.000000 10.368103 4.237613 3.561812 1.337737 2.794910 3.844851 3.250114 2.491077 3.378484 4.547600 3.481789 1.348910 5.158438 4.720092 2.399273 0.000000 4.564752 6.066483 4.934213 8.267230 4.905856 4.795774 7.435703 7.114715 7.087063 8.405239 7.841110 6.402890 9.024356 8.762978 5.231641 7.088739 0.000000 8.368703 2.254819 3.624413 5.735866 4.329289 1.292316 4.065169 4.331815 3.482826 4.928425 5.357261 4.169373 5.851167 6.036165 3.843323 4.950280 3.865030 0.000000 6.028645 4.738606 4.334072 7.499137 4.688682 3.570068 6.283854 6.164885 5.872644 7.177040 6.972225 5.659209 7.878967 7.783932 4.706553 6.431004 1.464839 2.491103 0.000000 6.934348 3.571814 3.513085 6.187982 3.781939 2.295218 5.078227 4.991013 4.602113 6.079361 5.936721 4.451713 6.875196 6.810161 3.676155 5.171413 2.504871 1.458772 1.346189 0.000000 4.022361 7.209621 6.118722 9.657575 6.239719 6.022274 8.658457 8.376233 8.325711 9.532800 9.024444 7.746119 10.102969 9.863239 6.550541 8.479646 1.405617 4.959016 2.471534 3.740315 0.000000 4.023754 6.494290 4.804797 7.887286 4.216992 5.121007 7.596613 7.074558 7.293659 8.703763 7.792127 6.117937 9.291242 8.872297 4.844236 6.641061 1.407893 4.487744 2.528512 3.030735 2.409498 0.000000 9.041678 2.730883 4.637081 6.892550 5.725250 2.485734 4.658529 5.180908 4.136578 5.148781 6.051541 5.360038 6.027172 6.434242 5.121791 6.235625 4.487235 1.501354 3.025676 2.583135 5.259761 5.435303 0.000000 2.731926 8.480957 7.005971 10.567203 6.891984 7.234007 9.821430 9.417081 9.526627 10.745102 10.009237 8.668723 11.262523 10.913901 7.375187 9.335075 2.442373 6.248968 3.764338 4.939502 1.391744 2.793642 6.639152 0.000000 2.732770 7.873226 5.879922 8.962255 5.113982 6.492940 8.888414 8.267877 8.628565 10.007447 8.901777 7.235559 10.531100 10.016713 5.895718 7.686848 2.436840 5.874579 3.796719 4.417393 2.784666 1.388757 6.775613 2.426484 0.000000 1.766348 8.754139 6.886667 10.240422 6.395440 7.417439 9.907020 9.352751 9.643607 10.942510 9.938559 8.428865 11.441199 10.968198 7.077082 8.969251 2.798411 6.616585 4.262386 5.193314 2.394094 2.399652 7.277641 1.389966 1.393488 0.000000 7.194558 5.280611 1.443937 5.993021 2.659416 4.264259 5.115934 4.191383 5.625951 5.978388 4.339602 3.681155 6.084333 5.336748 2.376176 4.770359 4.178847 4.098144 3.931370 3.538152 5.210393 3.999613 5.010963 5.942564 4.902493 5.794292 0.000000 12.203768 5.598139 5.916053 1.443778 4.922244 5.542335 4.616508 4.303245 4.439513 5.694177 5.190472 3.628799 6.391370 6.169952 4.744206 2.358756 9.082458 6.776742 8.420181 7.118395 10.487088 8.569051 7.996119 11.316428 9.549399 10.878128 7.118880 0.000000 12.282379 2.014761 5.391823 3.872132 5.956947 3.191491 2.147285 3.413937 1.090899 2.614292 4.548174 4.027507 3.993052 4.786226 5.093478 4.219633 7.984919 4.251478 6.711778 5.480847 9.181071 8.261369 4.654350 10.419503 9.609122 10.594096 6.685953 4.820515 0.000000 11.021125 2.072767 4.381464 2.608729 4.412650 2.426633 2.180453 2.772355 1.089294 3.380981 4.147488 2.716351 4.580532 4.885675 3.739219 2.670789 6.993256 3.710791 5.911879 4.578812 8.304740 7.016858 4.657000 9.424902 8.300066 9.406054 5.654876 3.555591 1.774018 0.000000 13.191746 3.251764 5.542728 5.015358 6.828951 4.417836 2.146789 3.400623 2.661133 1.085474 3.853369 4.684427 2.146795 3.389475 5.702728 5.310461 8.853903 5.169138 7.536591 6.464247 9.935867 9.262814 5.168011 11.206693 10.606166 11.493507 6.822068 6.223735 2.360523 3.651273 0.000000 11.105235 5.360290 2.945169 4.091875 4.107819 5.208112 3.400167 2.147152 4.707324 3.852386 1.084491 2.662847 3.391629 2.147117 3.102070 3.595504 7.877760 5.881946 7.186487 6.224112 9.050662 7.680320 6.690102 9.918135 8.672393 9.732669 4.047614 5.379652 5.502525 4.860271 4.937856 0.000000 13.936604 5.235832 5.822199 6.021718 7.485706 6.067812 3.415025 3.895912 4.646402 2.151116 3.395522 5.386412 1.084563 2.157170 6.268852 6.220491 9.877562 6.663899 8.694187 7.752997 10.891486 10.225770 6.647143 12.075789 11.470591 12.325502 6.985180 7.324731 4.665533 5.503688 2.472955 4.292176 0.000000 12.983609 6.045716 4.768997 5.656196 6.401554 6.373720 3.892803 3.413249 5.401377 3.392979 2.148724 4.635926 2.156698 1.084656 5.264197 5.564030 9.448384 6.953206 8.540590 7.650443 10.492239 9.538397 7.297948 11.490267 10.616057 11.532238 5.791475 6.977215 5.849339 5.954548 4.290851 2.470668 2.492426 0.000000 9.817631 4.894776 3.917471 2.070553 2.475406 4.265460 4.264887 3.484190 4.211106 5.598327 4.411410 2.124519 6.216168 5.712544 2.594218 1.086597 6.883310 5.271188 6.417795 5.222648 8.281816 6.249449 6.673061 9.017866 7.178302 8.516207 4.893623 2.483501 5.059531 3.368862 6.337155 4.354170 7.285536 6.507400 0.000000 6.530173 4.929581 4.964423 8.204859 5.636705 3.981795 6.614703 6.652917 6.203631 7.339597 7.407994 6.356448 8.029017 8.058886 5.503745 7.210487 2.158297 2.729929 1.086261 2.102937 2.610056 3.453272 2.675737 4.000456 4.594314 4.795260 4.580259 9.191267 6.943822 6.402745 7.591431 7.710176 8.745336 8.795075 7.304337 0.000000 6.776498 3.810536 3.209448 5.549980 2.885930 2.415166 5.013252 4.725389 4.555828 6.179347 5.717267 3.891739 6.964294 6.760511 3.026264 4.446962 2.770575 2.145161 2.115946 1.085172 4.153704 2.754066 3.518154 5.157492 4.101077 5.117919 3.300651 6.375667 5.512182 4.300554 6.670378 5.890296 7.925626 7.604430 4.335932 3.073120 0.000000 4.870776 7.238914 6.544555 10.132231 6.941903 6.186699 8.816728 8.671123 8.465094 9.571259 9.306939 8.203384 10.147591 10.021323 7.097327 9.012407 2.156744 5.001111 2.667050 4.012575 1.084959 3.396362 4.983953 2.138916 3.869599 3.374284 5.710687 11.029924 9.247474 8.563853 9.885111 9.425387 10.859684 10.648881 8.919203 2.341190 4.657080 0.000000 4.860596 5.926212 4.158181 6.881947 3.235798 4.529419 6.864997 6.280315 6.565127 8.053763 7.054915 5.207073 8.666238 8.213941 3.967089 5.630785 2.168605 4.150213 2.777236 2.762891 3.401204 1.083209 5.328163 3.876602 2.127838 3.372809 3.570334 7.519786 7.558909 6.189552 8.656175 6.929549 9.648832 8.914466 5.187583 3.837151 2.124896 4.306534 0.000000 9.041439 3.357954 5.588962 7.593597 6.435896 3.128371 5.544694 6.139260 4.805543 6.046939 7.087379 6.219210 7.008972 7.482391 5.966378 6.968675 4.560004 2.139780 3.160891 2.956262 5.182635 5.608889 1.094804 6.561444 6.901269 7.294449 5.872831 8.586086 5.200767 5.236061 5.946882 7.730278 7.597550 8.366298 7.319507 2.654151 3.921862 4.800873 5.609702 0.000000 8.678218 3.602652 4.576476 7.521547 5.916184 3.243296 5.170312 5.522791 4.917979 5.558855 6.189998 5.741796 6.225865 6.517420 5.309289 6.760844 4.234489 2.140100 2.865709 2.800933 4.830844 5.302375 1.092655 6.200589 6.572659 6.939817 4.702381 8.697231 5.502205 5.476089 5.670910 6.738040 6.794319 7.267263 7.191274 2.301096 3.811300 4.457141 5.345803 1.764446 0.000000 10.094832 2.325112 4.912642 6.715452 6.164861 2.658203 4.148803 4.910496 3.665066 4.411124 5.746954 5.361674 5.332806 5.937745 5.394579 6.238835 5.539678 2.152376 4.078916 3.482013 6.331364 6.425009 1.087729 7.709160 7.782501 8.330934 5.513519 7.866502 4.003880 4.388930 4.278371 6.520793 5.856612 6.818583 6.826368 3.744714 4.289847 6.033686 6.226487 1.772421 1.774181 0.000000 2.873296 9.364869 7.960732 11.621322 7.951018 8.165900 10.757268 10.386628 10.466879 11.622933 10.941089 9.694483 12.115852 11.790015 8.401794 10.394225 3.423106 7.114184 4.626465 5.875122 2.155326 3.876601 7.345420 1.082964 3.407457 2.153369 6.856193 12.387622 11.333207 10.411986 12.052728 10.855885 12.886753 12.335621 10.095096 4.670223 6.179391 2.468350 4.959516 7.196648 6.833201 8.409272 0.000000 2.869895 8.375807 6.139202 8.920538 5.041653 6.979194 9.211414 8.480652 8.985211 10.394094 9.090884 7.323837 10.890983 10.285090 5.985935 7.640353 3.417940 6.528025 4.675817 5.088644 3.867630 2.150269 7.566351 3.405650 1.082979 2.154582 5.199559 9.390657 9.988048 8.552657 11.051521 8.766509 11.869627 10.861548 7.011486 5.557236 4.570034 4.952548 2.450173 7.742849 7.426765 8.531606 4.299136 0.000000 7.185691 6.205311 2.088384 6.241681 2.735030 5.190505 5.779319 4.671114 6.390251 6.650275 4.633242 4.035961 6.624172 5.691594 2.708477 4.995741 4.830360 5.128796 4.827811 4.482666 5.803639 4.391827 6.097126 6.327644 5.049387 5.981104 1.092063 7.280231 7.461796 6.324805 7.571027 4.089668 7.528206 6.012880 5.001831 5.536517 4.084784 6.412186 3.927888 6.946823 5.788486 6.587093 7.230483 5.149600 0.000000 6.295782 5.237497 2.098045 6.264015 2.603220 4.038229 5.531377 4.751102 5.761386 6.503151 5.150624 4.052620 6.799420 6.186117 2.665125 4.993249 3.146054 3.698160 3.056753 2.805427 4.248170 2.919141 4.697407 4.980977 3.895230 4.817464 1.089060 7.283789 6.822503 5.697906 7.254988 4.952328 7.721421 6.737702 4.958066 3.836924 2.528670 4.838401 2.537905 5.412597 4.429813 5.379085 5.943784 4.273830 1.784223 0.000000 7.497924 5.488179 2.024104 6.712356 3.711318 4.617078 5.339322 4.544373 5.952582 5.984118 4.513188 4.363044 5.963570 5.269509 3.243740 5.573798 4.404728 4.264895 4.057989 3.863516 5.237789 4.515884 4.868412 6.029056 5.404239 6.087075 1.088396 7.931775 6.955073 6.166544 6.785097 4.301303 6.752315 5.627433 5.828400 4.469119 3.916249 5.566824 4.298309 5.771689 4.354789 5.325082 6.837006 5.839559 1.789575 1.786262 0.000000 11.774748 5.455162 6.116840 2.091280 4.907125 5.300724 4.966517 4.778501 4.468861 6.141755 5.842304 3.945290 6.999697 6.867686 4.889864 2.662543 8.688204 6.502315 8.058631 6.774342 10.084250 8.164779 7.761775 10.897796 9.133923 10.455165 7.237927 1.093025 4.843301 3.449045 6.579045 6.072086 7.953884 7.745625 2.513097 8.849480 6.005942 10.637825 7.125075 8.232949 8.531043 7.713909 11.965416 8.979233 7.466909 7.239320 8.092904 0.000000 12.180249 6.453457 6.116165 2.091541 4.919285 6.252294 5.336807 4.770446 5.338625 6.413496 5.467250 3.950333 6.946833 6.524981 4.896695 2.668270 9.385925 7.429746 8.863212 7.611159 10.788149 8.732752 8.718477 11.515367 9.598858 10.961640 7.219404 1.093099 5.811098 4.473996 7.050012 5.443587 7.892771 7.220749 2.527675 9.701962 6.778620 11.409891 7.659036 9.345754 9.343515 8.658084 12.595616 9.327565 7.216353 7.423189 8.090665 1.794844 0.000000 13.252408 5.979701 6.717293 2.033901 5.929915 6.154770 4.865993 4.760185 4.694436 5.749966 5.573925 4.380879 6.441563 6.361792 5.632859 3.238025 10.002487 7.429988 9.250982 7.924057 11.401797 9.561854 8.539014 12.283276 10.581441 11.895195 7.993930 1.088573 4.844676 3.923363 6.165015 5.868119 7.275701 7.149089 3.536639 9.959025 7.258763 11.891442 8.527415 9.118722 9.283912 8.287202 13.347036 10.453078 8.189922 8.209734 8.741283 1.785957 1.785769 0.000000 C22H22ClNO4 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 0 0 0 0 377.6926999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-7.4802,-1.2705,.376;2.3221,1.9076,-1.5294;.7623,-.4879,1.5821;4.0147,-2.2738,-1.2854;.1779,-2.202,.2478;1.1358,1.1918,-1.3468;3.8782,.7337,-.0514;3.3707,-.3326,.7156;3.4486,.9991,-1.4755;4.7798,1.6281,.5396;3.7831,-.4674,2.0486;2.4172,-1.3359,.1599;5.1812,1.4858,1.8642;4.6778,.4297,2.6233;1.0251,-1.4075,.636;2.7782,-2.2375,-.7763;-3.5488,.9313,-.3536;.1211,1.931,-1.0399;-2.3118,1.6874,-.5632;-1.1123,1.1677,-.885;-4.7334,1.6335,-.0719;-3.6136,-.4742,-.4022;.154,3.4187,-.841;-5.9383,.9733,.15;-4.8078,-1.148,-.1819;-5.961,-.4153,.0925;-.5544,-.5207,2.1738;4.2582,-3.291,-2.2806;4.2388,1.5222,-2.0159;3.1912,.0905,-2.0184;5.1689,2.4491,-.0543;3.3923,-1.29,2.6374;5.8823,2.1897,2.2993;4.9834,.3021,3.6561;2.0676,-2.9663,-1.1566;-2.4068,2.7612,-.4294;-.996,.0997,-1.0378;-4.7125,2.7173,-.0256;-2.7253,-1.0585,-.6092;-.3635,3.9189,-1.666;-.3635,3.6871,.0832;1.1747,3.7918,-.7947;-6.8414,1.5308,.3651;-4.8419,-2.2297,-.2203;-.6932,-1.4507,2.7292;-1.328,-.4268,1.4131;-.5859,.3316,2.85;3.5996,-3.1451,-3.1407;4.109,-4.2851,-1.8513;5.2966,-3.1713,-2.5846; 0.3051540 0.0733236 0.0686590 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= 756 RedAO= T EigKep= 1.55D-06 NBF= 756 NBsUse= 750 1.00D-06 EigRej= 9.68D-07 NBFU= 750 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= 759 759 759 759 759 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1667.78633453975 -1667.78633453980 -0.000000000047 -1667.78633453977 0.000000000028 -1667.78633454 3 1.661616685188e+03 -9.249952608841e+03 3.250853801434e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414333427 LenY= 1413717987 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. PT2597.800S 2024-10-10T06:06:05.000 -101.55862 -19.17470 -19.16822 -19.16771 -19.10934 -14.35897 -10.30628 -10.24650 -10.24174 -10.22201 -10.21957 -10.21955 -10.21461 -10.19562 -10.19197 -10.18892 -10.18884 -10.18613 -10.18545 -10.18457 -10.18423 -10.18415 -10.17976 -10.17533 -10.17502 -10.17456 -10.17426 -10.16549 -9.47317 -7.23758 -7.22815 -7.22775 -1.10812 -1.08938 -1.08795 -1.01752 -0.89812 -0.89153 -0.86717 -0.85020 -0.81485 -0.79628 -0.76809 -0.76398 -0.74753 -0.73875 -0.73619 -0.71518 -0.69844 -0.67994 -0.63644 -0.62404 -0.62136 -0.60637 -0.59348 -0.57812 -0.55722 -0.54280 -0.53815 -0.52349 -0.51649 -0.50096 -0.49709 -0.48848 -0.48228 -0.48114 -0.47450 -0.47380 -0.46829 -0.46433 -0.45942 -0.44995 -0.43600 -0.43441 -0.43243 -0.42391 -0.42105 -0.41597 -0.40791 -0.40670 -0.40205 -0.39694 -0.38072 -0.37834 -0.37399 -0.37114 -0.36353 -0.36255 -0.36007 -0.35548 -0.35371 -0.35192 -0.34543 -0.34098 -0.32161 -0.31105 -0.30814 -0.29389 -0.28346 -0.27118 -0.26859 -0.26085 -0.25643 -0.23558 -0.21844 -0.06758 -0.04444 -0.02674 -0.02335 -0.01730 -0.00088 0.00358 0.00811 0.00960 0.01481 0.01878 0.02275 0.02762 0.03289 0.03489 0.03999 0.04201 0.04293 0.04548 0.04901 0.05189 0.05692 0.06052 0.06160 0.06336 0.06778 0.06938 0.07036 0.07353 0.07669 0.08065 0.08302 0.08449 0.08756 0.09180 0.09372 0.09452 0.09791 0.10114 0.10733 0.10805 0.11248 0.11618 0.11895 0.12044 0.12185 0.12632 0.12744 0.12952 0.13449 0.13639 0.13765 0.14075 0.14361 0.14542 0.14935 0.15194 0.15246 0.15335 0.15675 0.15871 0.16156 0.16270 0.16542 0.16771 0.16889 0.17359 0.17579 0.17805 0.18002 0.18639 0.18955 0.19139 0.19495 0.19609 0.19743 0.19857 0.20282 0.20406 0.20505 0.20763 0.20980 0.21130 0.21275 0.21514 0.21592 0.21966 0.22188 0.22375 0.22708 0.22966 0.23210 0.23334 0.23540 0.23629 0.23974 0.24091 0.24225 0.24488 0.24734 0.24911 0.25148 0.25745 0.25844 0.26071 0.26362 0.26676 0.27060 0.27176 0.27542 0.27715 0.28079 0.28737 0.28854 0.29075 0.29082 0.29486 0.29766 0.30228 0.30628 0.30873 0.31171 0.31378 0.31713 0.31935 0.32166 0.32341 0.32632 0.33043 0.33529 0.33607 0.34328 0.34479 0.34782 0.35061 0.35405 0.35660 0.35914 0.36810 0.36983 0.37396 0.37714 0.38223 0.38653 0.38917 0.39103 0.39548 0.40344 0.40783 0.40876 0.41254 0.42263 0.43018 0.43702 0.43932 0.44190 0.45293 0.45508 0.45907 0.46128 0.46783 0.47192 0.47918 0.48777 0.49108 0.49516 0.50161 0.50443 0.51242 0.51332 0.52102 0.52243 0.52755 0.53644 0.54533 0.54665 0.55261 0.55516 0.55845 0.55964 0.56262 0.57023 0.57136 0.58201 0.58319 0.58431 0.58628 0.59134 0.59545 0.60285 0.60367 0.61563 0.61601 0.62331 0.62930 0.63104 0.63691 0.63764 0.64497 0.64840 0.65273 0.65827 0.66405 0.66712 0.67217 0.67569 0.67741 0.68028 0.68429 0.68623 0.69344 0.69475 0.69937 0.70306 0.70773 0.71093 0.71334 0.71664 0.72456 0.73079 0.73254 0.73327 0.73825 0.74334 0.74392 0.74763 0.75191 0.76091 0.76143 0.76710 0.77002 0.77470 0.78594 0.79564 0.79612 0.80388 0.80856 0.81040 0.81877 0.82286 0.82921 0.83466 0.83793 0.84173 0.84589 0.85309 0.85704 0.86051 0.86413 0.87144 0.87366 0.87446 0.88991 0.89935 0.90331 0.91408 0.91920 0.92243 0.93268 0.94148 0.94398 0.94819 0.95403 0.96080 0.96368 0.97096 0.97605 0.97874 0.99096 0.99711 1.00415 1.00538 1.01164 1.01985 1.02164 1.03959 1.04285 1.04668 1.04919 1.05801 1.06475 1.06693 1.06875 1.07225 1.07596 1.08438 1.08857 1.09408 1.10705 1.11215 1.11654 1.12022 1.12689 1.13402 1.13765 1.14297 1.15499 1.16872 1.17204 1.17649 1.18126 1.20737 1.21480 1.22381 1.23342 1.24352 1.26107 1.28206 1.29081 1.29529 1.29670 1.30046 1.30836 1.31667 1.32599 1.34436 1.34706 1.36309 1.37211 1.38186 1.40321 1.41846 1.42542 1.43517 1.43895 1.44461 1.45214 1.45486 1.46541 1.47545 1.48932 1.49523 1.49954 1.50417 1.50837 1.51898 1.52421 1.52500 1.52929 1.53496 1.54575 1.54995 1.55314 1.56362 1.56850 1.57089 1.57544 1.57897 1.58585 1.58754 1.60435 1.60795 1.60848 1.61712 1.62362 1.62461 1.63658 1.63929 1.65296 1.65417 1.66241 1.67128 1.67756 1.68806 1.69021 1.69905 1.70627 1.70970 1.71779 1.72024 1.72172 1.73071 1.74312 1.74560 1.74988 1.76004 1.76267 1.77184 1.77387 1.78025 1.78171 1.78737 1.79216 1.80793 1.82013 1.82849 1.83453 1.84377 1.84503 1.84698 1.86240 1.87625 1.88517 1.88953 1.89511 1.90644 1.91349 1.91535 1.91627 1.92112 1.92718 1.94115 1.94892 1.95403 1.95932 1.96696 1.97509 1.97838 1.97982 1.98480 1.99385 2.01372 2.01762 2.03221 2.03701 2.05528 2.05824 2.06803 2.07876 2.07925 2.08114 2.08707 2.09804 2.10765 2.11726 2.12768 2.13436 2.13921 2.15089 2.16823 2.17163 2.17469 2.19323 2.20239 2.21961 2.22738 2.23266 2.24883 2.25291 2.26208 2.26958 2.28367 2.28784 2.29936 2.32144 2.32839 2.34859 2.36419 2.37211 2.39819 2.40603 2.40920 2.41543 2.42601 2.43110 2.43592 2.46877 2.47601 2.48007 2.49089 2.49832 2.50062 2.51317 2.52621 2.53203 2.54034 2.54945 2.55165 2.56525 2.57343 2.58281 2.58855 2.61004 2.61327 2.62034 2.62262 2.63279 2.63343 2.64178 2.65940 2.66810 2.68452 2.68667 2.68973 2.70217 2.70886 2.71147 2.72171 2.72999 2.73158 2.73378 2.75631 2.76087 2.76491 2.76624 2.77365 2.77480 2.78034 2.78906 2.79367 2.80395 2.81098 2.81313 2.82870 2.83611 2.84169 2.84764 2.84875 2.85868 2.86227 2.87206 2.88091 2.89084 2.89779 2.90808 2.91082 2.92840 2.94126 2.94164 2.94459 2.94999 2.97620 2.98806 3.00597 3.01694 3.03731 3.04252 3.05463 3.06483 3.06893 3.08389 3.08975 3.11169 3.11892 3.12658 3.14066 3.14842 3.17617 3.18365 3.19048 3.19550 3.20534 3.22038 3.23898 3.24200 3.25131 3.25928 3.28916 3.29905 3.33557 3.34741 3.36046 3.37152 3.38258 3.40054 3.40767 3.44187 3.45318 3.51135 3.54936 3.55930 3.58535 3.59543 3.59985 3.60593 3.62717 3.65819 3.67027 3.73900 3.79019 3.80129 3.80573 3.80831 3.81467 3.84947 3.85792 3.87328 3.89416 3.94774 3.99081 4.01094 4.02709 4.03290 4.04334 4.07642 4.09131 4.10410 4.12314 4.14724 4.16123 4.17821 4.20015 4.30721 4.33362 4.35973 4.41366 4.42190 4.58304 4.78267 4.83412 4.85733 5.02858 5.10871 5.11804 5.13197 5.25652 5.40438 5.43965 5.46612 5.65299 5.76339 5.80170 5.91561 9.77452 23.55506 23.63898 23.75024 23.82546 23.87640 23.89460 23.91629 23.92110 23.92297 23.94938 23.95790 23.97681 23.98659 24.00209 24.02484 24.05613 24.09747 24.09843 24.16980 24.18354 24.21990 24.22826 25.82610 26.12218 26.57221 35.58152 49.92106 49.95065 49.95867 50.05442 215.76557 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 47 48 49 50 Cl O O O O N C C 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 H H H 0.371117 0.165247 -0.007662 -0.108083 -0.341247 -0.420879 0.345815 0.197424 -0.474662 -0.177389 -0.142918 0.391209 -0.163172 -0.401561 -0.427241 -0.313961 0.532538 0.052482 -0.289829 -0.428472 -0.134583 -0.814055 -0.597540 -0.526324 -0.435121 0.807487 -0.200402 -0.248911 0.185735 0.174199 0.151130 0.149975 0.158320 0.159587 0.182017 0.164990 0.164133 0.161128 0.172110 0.193040 0.176311 0.179569 0.178277 0.177047 0.184545 0.171272 0.182640 0.174635 0.172625 0.177406 -0.00000 3.3238 1.1720 -0.5221 3.5629 -173.0109 -152.0235 -161.8701 -21.4146 -8.7547 10.1331 -10.7094 10.2780 0.4314 -21.4146 -8.7547 10.1331 225.0756 -18.8448 9.9633 37.2830 47.0921 -31.8999 67.0408 -39.2648 -37.1037 36.3010 -17065.6553 -2731.2083 -1663.3634 -421.0968 -200.2628 -252.7317 115.0288 -72.2027 56.9472 -2785.6885 -2826.3254 -717.3715 221.7723 -140.8609 -88.2596 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON20 APULGAR 2024-10-10T00:00:00.000 0 Wavefunction enoxastrobin CONF26 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1667.7863345 RMSD=4.514e-10 Dipole=-1.3094185,0.4725345,-0.1644384 Quadrupole=-12.4483623,-3.7996889,16.2480512,0.7622271,-13.2686228,4.4964302 PG=C01 [X(C22H22Cl1N1O4)] 0 7.4188457419 -1.4512428705 -0.095377076 0 -2.3179469686 2.3292718648 -0.9431719044 0 -0.9471799692 -1.5628018144 -0.0346257259 0 -3.5790587147 0.7366835679 3.0919692675 0 -0.0119435324 -0.9970539482 1.9313915485 0 -1.0983876424 1.7962261753 -0.5171696309 0 -3.9263804482 0.6692011744 -0.1424209002 0 -3.417262576 -0.4734369917 0.504141245 0 -3.339759773 2.0490319929 0.0441350217 0 -4.9881803743 0.5239425514 -1.044477658 0 -3.9885076297 -1.7229240085 0.2257612725 0 -2.2977009091 -0.4049890031 1.4872025556 0 -5.5466966963 -0.7214349337 -1.3146031904 0 -5.0415812602 -1.8526149885 -0.6740923142 0 -0.9824170859 -0.9950081022 1.1844726095 0 -2.4328646401 0.1687636009 2.7005026142 0 3.4115535408 0.3688360428 -1.3061128554 0 -0.2174951579 1.6901102811 -1.4567698962 0 2.1413635159 0.9458977966 -1.7526213112 0 1.0573491199 1.1615572888 -0.9840974396 0 4.4671735726 0.2577785157 -2.2275749312 0 3.6296897202 -0.1009799101 0.0030288602 0 -0.4329827071 2.0474057265 -2.8989792481 0 5.6939976558 -0.2932101192 -1.8694342098 0 4.8476364902 -0.6544263333 0.3757874705 0 5.8700105384 -0.7449106721 -0.5667475352 0 0.2741940268 -2.2394614855 -0.4024981453 0 -3.5784576887 1.3130617203 4.4157077525 0 -4.1007980085 2.8093833529 -0.1368244137 0 -2.9177123069 2.2010167135 1.0367764903 0 -5.378162668 1.4066835033 -1.5414035784 0 -3.5960798416 -2.6016206745 0.7257742733 0 -6.3699068782 -0.808569682 -2.0153245267 0 -5.4680216519 -2.8304194351 -0.8703723779 0 -1.6050340326 0.195249497 3.4038424859 0 2.1041492849 1.2023228865 -2.8075258202 0 1.0755283874 0.926606013 0.0751783357 0 4.32645058 0.6092424075 -3.2443370542 0 2.8435827545 -0.0425204679 0.7459692554 0 0.1351838315 2.9486746977 -3.1509634208 0 -0.0753790748 1.2416165989 -3.5445164278 0 -1.4841706018 2.2292317153 -3.1113399076 0 6.4964406226 -0.3701184565 -2.5926091827 0 5.0000954594 -1.0136838845 1.3860022889 0 0.4340966358 -3.1039096629 0.2453916933 0 1.1288141734 -1.5675148949 -0.3379696444 0 0.1248721926 -2.5609455952 -1.4315542354 0 -2.8293213688 2.1061058079 4.4833823278 0 -3.3845468641 0.5414280512 5.1652717922 0 -4.5733853846 1.7297360804 4.5623145255 Gaussian 16 10-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C22H22ClNO4)] 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 0 0 0 0 377.6926999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.4188,-1.4512,-.0954;-2.3179,2.3293,-.9432;-.9472,-1.5628,-.0346;-3.5791,.7367,3.092;-.0119,-.9971,1.9314;-1.0984,1.7962,-.5172;-3.9264,.6692,-.1424;-3.4173,-.4734,.5041;-3.3398,2.049,.0441;-4.9882,.5239,-1.0445;-3.9885,-1.7229,.2258;-2.2977,-.405,1.4872;-5.5467,-.7214,-1.3146;-5.0416,-1.8526,-.6741;-.9824,-.995,1.1845;-2.4329,.1688,2.7005;3.4116,.3688,-1.3061;-.2175,1.6901,-1.4568;2.1414,.9459,-1.7526;1.0573,1.1616,-.9841;4.4672,.2578,-2.2276;3.6297,-.101,.003;-.433,2.0474,-2.899;5.694,-.2932,-1.8694;4.8476,-.6544,.3758;5.87,-.7449,-.5667;.2742,-2.2395,-.4025;-3.5785,1.3131,4.4157;-4.1008,2.8094,-.1368;-2.9177,2.201,1.0368;-5.3782,1.4067,-1.5414;-3.5961,-2.6016,.7258;-6.3699,-.8086,-2.0153;-5.468,-2.8304,-.8704;-1.605,.1952,3.4038;2.1041,1.2023,-2.8075;1.0755,.9266,.0752;4.3265,.6092,-3.2443;2.8436,-.0425,.746;.1352,2.9487,-3.151;-.0754,1.2416,-3.5445;-1.4842,2.2292,-3.1113;6.4964,-.3701,-2.5926;5.0001,-1.0137,1.386;.4341,-3.1039,.2454;1.1288,-1.5675,-.338;.1249,-2.5609,-1.4316;-2.8293,2.1061,4.4834;-3.3845,.5414,5.1653;-4.5734,1.7297,4.5623; 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 enoxastrobin CONF26 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 47 48 49 50 35 16 16 16 16 14 12 12 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 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 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 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 784 A 756 A 756 1201 784 105 105 2669.7489575488 50 50 50 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 -0.0559965471 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 10.479322 0.000000 8.366990 4.225245 0.000000 11.657620 4.517644 4.689351 0.000000 7.715615 4.964394 2.249436 4.132444 0.000000 9.125088 1.397477 3.396878 4.505801 3.870171 0.000000 11.541779 2.446241 3.724123 3.253685 4.732855 3.067273 0.000000 10.896640 3.340417 2.752870 2.861367 3.729265 3.401710 1.408143 0.000000 11.314547 1.448244 4.333126 3.326983 4.890270 2.324376 1.510914 2.565241 0.000000 12.599065 3.224845 4.658754 4.375052 5.994344 4.126408 1.400795 2.420903 2.495649 0.000000 11.415106 4.536240 3.056651 3.799009 4.387382 4.614018 2.421091 1.401797 3.831646 2.767898 0.000000 9.900024 3.658321 2.341025 2.349589 2.402609 3.209550 2.542077 1.491480 3.031592 3.809330 2.487371 0.000000 13.043175 4.457533 4.847865 5.041388 6.422300 5.173197 2.435838 2.811374 3.793709 1.391357 2.409078 4.301886 0.000000 12.480315 4.997876 4.154158 4.798610 5.728681 5.374704 2.808185 2.434908 4.316815 2.405839 1.391230 3.780965 1.394620 0.000000 8.510428 4.166695 1.345300 3.657847 1.224627 3.271089 3.632789 2.581348 4.015422 4.829241 3.238143 1.473004 5.210842 4.546050 0.000000 10.368103 4.237613 3.561812 1.337737 2.794910 3.844851 3.250114 2.491077 3.378484 4.547600 3.481789 1.348910 5.158438 4.720092 2.399273 0.000000 4.564752 6.066483 4.934213 8.267230 4.905856 4.795774 7.435703 7.114715 7.087063 8.405239 7.841110 6.402890 9.024356 8.762978 5.231641 7.088739 0.000000 8.368703 2.254819 3.624413 5.735866 4.329289 1.292316 4.065169 4.331815 3.482826 4.928425 5.357261 4.169373 5.851167 6.036165 3.843323 4.950280 3.865030 0.000000 6.028645 4.738606 4.334072 7.499137 4.688682 3.570068 6.283854 6.164885 5.872644 7.177040 6.972225 5.659209 7.878967 7.783932 4.706553 6.431004 1.464839 2.491103 0.000000 6.934348 3.571814 3.513085 6.187982 3.781939 2.295218 5.078227 4.991013 4.602113 6.079361 5.936721 4.451713 6.875196 6.810161 3.676155 5.171413 2.504871 1.458772 1.346189 0.000000 4.022361 7.209621 6.118722 9.657575 6.239719 6.022274 8.658457 8.376233 8.325711 9.532800 9.024444 7.746119 10.102969 9.863239 6.550541 8.479646 1.405617 4.959016 2.471534 3.740315 0.000000 4.023754 6.494290 4.804797 7.887286 4.216992 5.121007 7.596613 7.074558 7.293659 8.703763 7.792127 6.117937 9.291242 8.872297 4.844236 6.641061 1.407893 4.487744 2.528512 3.030735 2.409498 0.000000 9.041678 2.730883 4.637081 6.892550 5.725250 2.485734 4.658529 5.180908 4.136578 5.148781 6.051541 5.360038 6.027172 6.434242 5.121791 6.235625 4.487235 1.501354 3.025676 2.583135 5.259761 5.435303 0.000000 2.731926 8.480957 7.005971 10.567203 6.891984 7.234007 9.821430 9.417081 9.526627 10.745102 10.009237 8.668723 11.262523 10.913901 7.375187 9.335075 2.442373 6.248968 3.764338 4.939502 1.391744 2.793642 6.639152 0.000000 2.732770 7.873226 5.879922 8.962255 5.113982 6.492940 8.888414 8.267877 8.628565 10.007447 8.901777 7.235559 10.531100 10.016713 5.895718 7.686848 2.436840 5.874579 3.796719 4.417393 2.784666 1.388757 6.775613 2.426484 0.000000 1.766348 8.754139 6.886667 10.240422 6.395440 7.417439 9.907020 9.352751 9.643607 10.942510 9.938559 8.428865 11.441199 10.968198 7.077082 8.969251 2.798411 6.616585 4.262386 5.193314 2.394094 2.399652 7.277641 1.389966 1.393488 0.000000 7.194558 5.280611 1.443937 5.993021 2.659416 4.264259 5.115934 4.191383 5.625951 5.978388 4.339602 3.681155 6.084333 5.336748 2.376176 4.770359 4.178847 4.098144 3.931370 3.538152 5.210393 3.999613 5.010963 5.942564 4.902493 5.794292 0.000000 12.203768 5.598139 5.916053 1.443778 4.922244 5.542335 4.616508 4.303245 4.439513 5.694177 5.190472 3.628799 6.391370 6.169952 4.744206 2.358756 9.082458 6.776742 8.420181 7.118395 10.487088 8.569051 7.996119 11.316428 9.549399 10.878128 7.118880 0.000000 12.282379 2.014761 5.391823 3.872132 5.956947 3.191491 2.147285 3.413937 1.090899 2.614292 4.548174 4.027507 3.993052 4.786226 5.093478 4.219633 7.984919 4.251478 6.711778 5.480847 9.181071 8.261369 4.654350 10.419503 9.609122 10.594096 6.685953 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4.000456 4.594314 4.795260 4.580259 9.191267 6.943822 6.402745 7.591431 7.710176 8.745336 8.795075 7.304337 0.000000 6.776498 3.810536 3.209448 5.549980 2.885930 2.415166 5.013252 4.725389 4.555828 6.179347 5.717267 3.891739 6.964294 6.760511 3.026264 4.446962 2.770575 2.145161 2.115946 1.085172 4.153704 2.754066 3.518154 5.157492 4.101077 5.117919 3.300651 6.375667 5.512182 4.300554 6.670378 5.890296 7.925626 7.604430 4.335932 3.073120 0.000000 4.870776 7.238914 6.544555 10.132231 6.941903 6.186699 8.816728 8.671123 8.465094 9.571259 9.306939 8.203384 10.147591 10.021323 7.097327 9.012407 2.156744 5.001111 2.667050 4.012575 1.084959 3.396362 4.983953 2.138916 3.869599 3.374284 5.710687 11.029924 9.247474 8.563853 9.885111 9.425387 10.859684 10.648881 8.919203 2.341190 4.657080 0.000000 4.860596 5.926212 4.158181 6.881947 3.235798 4.529419 6.864997 6.280315 6.565127 8.053763 7.054915 5.207073 8.666238 8.213941 3.967089 5.630785 2.168605 4.150213 2.777236 2.762891 3.401204 1.083209 5.328163 3.876602 2.127838 3.372809 3.570334 7.519786 7.558909 6.189552 8.656175 6.929549 9.648832 8.914466 5.187583 3.837151 2.124896 4.306534 0.000000 9.041439 3.357954 5.588962 7.593597 6.435896 3.128371 5.544694 6.139260 4.805543 6.046939 7.087379 6.219210 7.008972 7.482391 5.966378 6.968675 4.560004 2.139780 3.160891 2.956262 5.182635 5.608889 1.094804 6.561444 6.901269 7.294449 5.872831 8.586086 5.200767 5.236061 5.946882 7.730278 7.597550 8.366298 7.319507 2.654151 3.921862 4.800873 5.609702 0.000000 8.678218 3.602652 4.576476 7.521547 5.916184 3.243296 5.170312 5.522791 4.917979 5.558855 6.189998 5.741796 6.225865 6.517420 5.309289 6.760844 4.234489 2.140100 2.865709 2.800933 4.830844 5.302375 1.092655 6.200589 6.572659 6.939817 4.702381 8.697231 5.502205 5.476089 5.670910 6.738040 6.794319 7.267263 7.191274 2.301096 3.811300 4.457141 5.345803 1.764446 0.000000 10.094832 2.325112 4.912642 6.715452 6.164861 2.658203 4.148803 4.910496 3.665066 4.411124 5.746954 5.361674 5.332806 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5.963570 5.269509 3.243740 5.573798 4.404728 4.264895 4.057989 3.863516 5.237789 4.515884 4.868412 6.029056 5.404239 6.087075 1.088396 7.931775 6.955073 6.166544 6.785097 4.301303 6.752315 5.627433 5.828400 4.469119 3.916249 5.566824 4.298309 5.771689 4.354789 5.325082 6.837006 5.839559 1.789575 1.786262 0.000000 11.774748 5.455162 6.116840 2.091280 4.907125 5.300724 4.966517 4.778501 4.468861 6.141755 5.842304 3.945290 6.999697 6.867686 4.889864 2.662543 8.688204 6.502315 8.058631 6.774342 10.084250 8.164779 7.761775 10.897796 9.133923 10.455165 7.237927 1.093025 4.843301 3.449045 6.579045 6.072086 7.953884 7.745625 2.513097 8.849480 6.005942 10.637825 7.125075 8.232949 8.531043 7.713909 11.965416 8.979233 7.466909 7.239320 8.092904 0.000000 12.180249 6.453457 6.116165 2.091541 4.919285 6.252294 5.336807 4.770446 5.338625 6.413496 5.467250 3.950333 6.946833 6.524981 4.896695 2.668270 9.385925 7.429746 8.863212 7.611159 10.788149 8.732752 8.718477 11.515367 9.598858 10.961640 7.219404 1.093099 5.811098 4.473996 7.050012 5.443587 7.892771 7.220749 2.527675 9.701962 6.778620 11.409891 7.659036 9.345754 9.343515 8.658084 12.595616 9.327565 7.216353 7.423189 8.090665 1.794844 0.000000 13.252408 5.979701 6.717293 2.033901 5.929915 6.154770 4.865993 4.760185 4.694436 5.749966 5.573925 4.380879 6.441563 6.361792 5.632859 3.238025 10.002487 7.429988 9.250982 7.924057 11.401797 9.561854 8.539014 12.283276 10.581441 11.895195 7.993930 1.088573 4.844676 3.923363 6.165015 5.868119 7.275701 7.149089 3.536639 9.959025 7.258763 11.891442 8.527415 9.118722 9.283912 8.287202 13.347036 10.453078 8.189922 8.209734 8.741283 1.785957 1.785769 0.000000 C22H22ClNO4 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 0 0 0 0 377.6926999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-7.4802,-1.2705,.376;2.3221,1.9076,-1.5294;.7623,-.4879,1.5821;4.0147,-2.2738,-1.2854;.1779,-2.202,.2478;1.1358,1.1918,-1.3468;3.8782,.7337,-.0514;3.3707,-.3326,.7156;3.4486,.9991,-1.4755;4.7798,1.6281,.5396;3.7831,-.4674,2.0486;2.4172,-1.3359,.1599;5.1812,1.4858,1.8642;4.6778,.4297,2.6233;1.0251,-1.4075,.636;2.7782,-2.2375,-.7763;-3.5488,.9313,-.3536;.1211,1.931,-1.0399;-2.3118,1.6874,-.5632;-1.1123,1.1677,-.885;-4.7334,1.6335,-.0719;-3.6136,-.4742,-.4022;.154,3.4187,-.841;-5.9383,.9733,.15;-4.8078,-1.148,-.1819;-5.961,-.4153,.0925;-.5544,-.5207,2.1738;4.2582,-3.291,-2.2806;4.2388,1.5222,-2.0159;3.1912,.0905,-2.0184;5.1689,2.4491,-.0543;3.3923,-1.29,2.6374;5.8823,2.1897,2.2993;4.9834,.3021,3.6561;2.0676,-2.9663,-1.1566;-2.4068,2.7612,-.4294;-.996,.0997,-1.0378;-4.7125,2.7173,-.0256;-2.7253,-1.0585,-.6092;-.3635,3.9189,-1.666;-.3635,3.6871,.0832;1.1747,3.7918,-.7947;-6.8414,1.5308,.3651;-4.8419,-2.2297,-.2203;-.6932,-1.4507,2.7292;-1.328,-.4268,1.4131;-.5859,.3316,2.85;3.5996,-3.1451,-3.1407;4.109,-4.2851,-1.8513;5.2966,-3.1713,-2.5846; 0.3051540 0.0733236 0.0686590 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= 756 RedAO= T EigKep= 1.55D-06 NBF= 756 NBsUse= 750 1.00D-06 EigRej= 9.68D-07 NBFU= 750 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= 759 759 759 759 759 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1667.78633453974 -1667.78633453964 0.000000000098 -1667.78633453973 -0.000000000082 -1667.78633454 3 1.661616685188e+03 -9.249952608841e+03 3.250853801434e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414333427 LenY= 1413717987 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 3.7853 327.54 1.0324 0.000 105 106 0.69558 -1667.64722831 2 Singlet-A 4.0340 307.35 0.0098 0.000 104 106 0.69988 3 Singlet-A 4.1747 296.99 0.0583 0.000 105 107 0.69455 4 Singlet-A 4.4586 278.08 0.0386 0.000 100 106 0.35554 105 108 0.58780 5 Singlet-A 4.6136 268.74 0.0973 0.000 102 106 0.30503 102 107 0.19124 103 106 0.25707 104 107 0.52243 6 Singlet-A 4.6432 267.02 0.0729 0.000 103 106 0.59125 104 107 -0.31274 7 Singlet-A 4.7110 263.18 0.0388 0.000 99 106 -0.21187 101 106 0.13370 102 106 0.54354 103 106 -0.24165 104 107 -0.23204 8 Singlet-A 4.7460 261.24 0.0095 0.000 105 109 0.68414 9 Singlet-A 4.8621 255.00 0.0336 0.000 99 106 -0.30724 101 106 0.44078 102 106 -0.21967 104 109 -0.31380 105 110 -0.11771 10 Singlet-A 4.9149 252.26 0.0056 0.000 99 106 -0.25528 101 106 0.17854 102 106 -0.12055 103 107 0.17368 103 110 -0.13078 104 109 0.35558 104 110 -0.10913 105 110 0.40646 PT50470.700S 2024-10-10T07:53:41.000 -101.55862 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0.33043 0.33529 0.33607 0.34328 0.34479 0.34782 0.35061 0.35405 0.35660 0.35914 0.36810 0.36983 0.37396 0.37714 0.38223 0.38653 0.38917 0.39103 0.39548 0.40344 0.40783 0.40876 0.41254 0.42263 0.43018 0.43702 0.43932 0.44190 0.45293 0.45508 0.45907 0.46128 0.46783 0.47192 0.47918 0.48777 0.49108 0.49516 0.50161 0.50443 0.51242 0.51332 0.52102 0.52243 0.52755 0.53644 0.54533 0.54665 0.55261 0.55516 0.55845 0.55964 0.56262 0.57023 0.57136 0.58201 0.58319 0.58431 0.58628 0.59134 0.59545 0.60285 0.60367 0.61563 0.61601 0.62331 0.62930 0.63104 0.63691 0.63764 0.64497 0.64840 0.65273 0.65827 0.66405 0.66712 0.67217 0.67569 0.67741 0.68028 0.68429 0.68623 0.69344 0.69475 0.69937 0.70306 0.70773 0.71093 0.71334 0.71664 0.72456 0.73079 0.73254 0.73327 0.73825 0.74334 0.74392 0.74763 0.75191 0.76091 0.76143 0.76710 0.77002 0.77470 0.78594 0.79564 0.79612 0.80388 0.80856 0.81040 0.81877 0.82286 0.82921 0.83466 0.83793 0.84173 0.84589 0.85309 0.85704 0.86051 0.86413 0.87144 0.87366 0.87446 0.88991 0.89935 0.90331 0.91408 0.91920 0.92243 0.93268 0.94148 0.94398 0.94819 0.95403 0.96080 0.96368 0.97096 0.97605 0.97874 0.99096 0.99711 1.00415 1.00538 1.01164 1.01985 1.02164 1.03959 1.04285 1.04668 1.04919 1.05801 1.06475 1.06693 1.06875 1.07225 1.07596 1.08438 1.08857 1.09408 1.10705 1.11215 1.11654 1.12022 1.12689 1.13402 1.13765 1.14297 1.15499 1.16872 1.17204 1.17649 1.18126 1.20737 1.21480 1.22381 1.23342 1.24352 1.26107 1.28206 1.29081 1.29529 1.29670 1.30046 1.30836 1.31667 1.32599 1.34436 1.34706 1.36309 1.37211 1.38186 1.40321 1.41846 1.42542 1.43517 1.43895 1.44461 1.45214 1.45486 1.46541 1.47545 1.48932 1.49523 1.49954 1.50417 1.50837 1.51898 1.52421 1.52500 1.52929 1.53496 1.54575 1.54995 1.55314 1.56362 1.56850 1.57089 1.57544 1.57897 1.58585 1.58754 1.60435 1.60795 1.60848 1.61712 1.62362 1.62461 1.63658 1.63929 1.65296 1.65417 1.66241 1.67128 1.67756 1.68806 1.69021 1.69905 1.70627 1.70970 1.71779 1.72024 1.72172 1.73071 1.74312 1.74560 1.74988 1.76004 1.76267 1.77184 1.77387 1.78025 1.78171 1.78737 1.79216 1.80793 1.82013 1.82849 1.83453 1.84377 1.84503 1.84698 1.86240 1.87625 1.88517 1.88953 1.89511 1.90644 1.91349 1.91535 1.91627 1.92112 1.92718 1.94115 1.94892 1.95403 1.95932 1.96696 1.97509 1.97838 1.97982 1.98480 1.99385 2.01372 2.01762 2.03221 2.03701 2.05528 2.05824 2.06803 2.07876 2.07925 2.08114 2.08707 2.09804 2.10765 2.11726 2.12768 2.13436 2.13921 2.15089 2.16823 2.17163 2.17469 2.19323 2.20239 2.21961 2.22738 2.23266 2.24883 2.25291 2.26208 2.26958 2.28367 2.28784 2.29936 2.32144 2.32839 2.34859 2.36419 2.37211 2.39819 2.40603 2.40920 2.41543 2.42601 2.43110 2.43592 2.46877 2.47601 2.48007 2.49089 2.49832 2.50062 2.51317 2.52621 2.53203 2.54034 2.54945 2.55165 2.56525 2.57343 2.58281 2.58855 2.61004 2.61327 2.62034 2.62262 2.63279 2.63343 2.64178 2.65940 2.66810 2.68452 2.68667 2.68973 2.70217 2.70886 2.71147 2.72171 2.72999 2.73158 2.73378 2.75631 2.76087 2.76491 2.76624 2.77365 2.77480 2.78034 2.78906 2.79367 2.80395 2.81098 2.81313 2.82870 2.83611 2.84169 2.84764 2.84875 2.85868 2.86227 2.87206 2.88091 2.89084 2.89779 2.90808 2.91082 2.92840 2.94126 2.94164 2.94459 2.94999 2.97620 2.98806 3.00597 3.01694 3.03731 3.04252 3.05463 3.06483 3.06893 3.08389 3.08975 3.11169 3.11892 3.12658 3.14066 3.14842 3.17617 3.18365 3.19048 3.19550 3.20534 3.22038 3.23898 3.24200 3.25131 3.25928 3.28916 3.29905 3.33557 3.34741 3.36046 3.37152 3.38258 3.40054 3.40767 3.44187 3.45318 3.51135 3.54936 3.55930 3.58535 3.59543 3.59985 3.60593 3.62717 3.65819 3.67027 3.73900 3.79019 3.80129 3.80573 3.80831 3.81467 3.84947 3.85792 3.87328 3.89416 3.94774 3.99081 4.01094 4.02709 4.03290 4.04334 4.07642 4.09131 4.10410 4.12314 4.14724 4.16123 4.17821 4.20015 4.30721 4.33362 4.35973 4.41366 4.42190 4.58304 4.78267 4.83412 4.85733 5.02858 5.10871 5.11804 5.13197 5.25652 5.40438 5.43965 5.46612 5.65299 5.76339 5.80170 5.91561 9.77452 23.55506 23.63898 23.75024 23.82546 23.87640 23.89460 23.91629 23.92110 23.92297 23.94938 23.95790 23.97681 23.98659 24.00209 24.02484 24.05613 24.09747 24.09843 24.16980 24.18354 24.21990 24.22826 25.82610 26.12218 26.57221 35.58152 49.92106 49.95065 49.95867 50.05442 215.76557 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 47 48 49 50 Cl O O O O N C C 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 H H H 0.371117 0.165247 -0.007662 -0.108083 -0.341247 -0.420879 0.345815 0.197424 -0.474662 -0.177389 -0.142918 0.391209 -0.163172 -0.401561 -0.427241 -0.313961 0.532538 0.052482 -0.289829 -0.428472 -0.134583 -0.814055 -0.597540 -0.526324 -0.435121 0.807487 -0.200402 -0.248911 0.185735 0.174199 0.151130 0.149975 0.158320 0.159587 0.182017 0.164990 0.164133 0.161128 0.172110 0.193040 0.176311 0.179569 0.178277 0.177047 0.184545 0.171272 0.182640 0.174635 0.172625 0.177406 -0.00000 3.3238 1.1720 -0.5221 3.5629 -173.0109 -152.0235 -161.8701 -21.4146 -8.7547 10.1331 -10.7094 10.2780 0.4314 -21.4146 -8.7547 10.1331 225.0756 -18.8448 9.9633 37.2830 47.0921 -31.8999 67.0408 -39.2648 -37.1037 36.3010 -17065.6553 -2731.2083 -1663.3634 -421.0968 -200.2628 -252.7317 115.0288 -72.2027 56.9472 -2785.6885 -2826.3254 -717.3715 221.7723 -140.8609 -88.2596 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON20 APULGAR 2024-10-10T00:00:00.000 0 Electronic spectrum enoxastrobin CONF26 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1667.7863345 RMSD=4.341e-10 PG=C01 [X(C22H22Cl1N1O4)] 0 7.4188457419 -1.4512428705 -0.095377076 0 -2.3179469686 2.3292718648 -0.9431719044 0 -0.9471799692 -1.5628018144 -0.0346257259 0 -3.5790587147 0.7366835679 3.0919692675 0 -0.0119435324 -0.9970539482 1.9313915485 0 -1.0983876424 1.7962261753 -0.5171696309 0 -3.9263804482 0.6692011744 -0.1424209002 0 -3.417262576 -0.4734369917 0.504141245 0 -3.339759773 2.0490319929 0.0441350217 0 -4.9881803743 0.5239425514 -1.044477658 0 -3.9885076297 -1.7229240085 0.2257612725 0 -2.2977009091 -0.4049890031 1.4872025556 0 -5.5466966963 -0.7214349337 -1.3146031904 0 -5.0415812602 -1.8526149885 -0.6740923142 0 -0.9824170859 -0.9950081022 1.1844726095 0 -2.4328646401 0.1687636009 2.7005026142 0 3.4115535408 0.3688360428 -1.3061128554 0 -0.2174951579 1.6901102811 -1.4567698962 0 2.1413635159 0.9458977966 -1.7526213112 0 1.0573491199 1.1615572888 -0.9840974396 0 4.4671735726 0.2577785157 -2.2275749312 0 3.6296897202 -0.1009799101 0.0030288602 0 -0.4329827071 2.0474057265 -2.8989792481 0 5.6939976558 -0.2932101192 -1.8694342098 0 4.8476364902 -0.6544263333 0.3757874705 0 5.8700105384 -0.7449106721 -0.5667475352 0 0.2741940268 -2.2394614855 -0.4024981453 0 -3.5784576887 1.3130617203 4.4157077525 0 -4.1007980085 2.8093833529 -0.1368244137 0 -2.9177123069 2.2010167135 1.0367764903 0 -5.378162668 1.4066835033 -1.5414035784 0 -3.5960798416 -2.6016206745 0.7257742733 0 -6.3699068782 -0.808569682 -2.0153245267 0 -5.4680216519 -2.8304194351 -0.8703723779 0 -1.6050340326 0.195249497 3.4038424859 0 2.1041492849 1.2023228865 -2.8075258202 0 1.0755283874 0.926606013 0.0751783357 0 4.32645058 0.6092424075 -3.2443370542 0 2.8435827545 -0.0425204679 0.7459692554 0 0.1351838315 2.9486746977 -3.1509634208 0 -0.0753790748 1.2416165989 -3.5445164278 0 -1.4841706018 2.2292317153 -3.1113399076 0 6.4964406226 -0.3701184565 -2.5926091827 0 5.0000954594 -1.0136838845 1.3860022889 0 0.4340966358 -3.1039096629 0.2453916933 0 1.1288141734 -1.5675148949 -0.3379696444 0 0.1248721926 -2.5609455952 -1.4315542354 0 -2.8293213688 2.1061058079 4.4833823278 0 -3.3845468641 0.5414280512 5.1652717922 0 -4.5733853846 1.7297360804 4.5623145255 Gaussian 16 10-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C22H22ClNO4)] 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 0 0 0 0 377.6926999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.4188,-1.4512,-.0954;-2.3179,2.3293,-.9432;-.9472,-1.5628,-.0346;-3.5791,.7367,3.092;-.0119,-.9971,1.9314;-1.0984,1.7962,-.5172;-3.9264,.6692,-.1424;-3.4173,-.4734,.5041;-3.3398,2.049,.0441;-4.9882,.5239,-1.0445;-3.9885,-1.7229,.2258;-2.2977,-.405,1.4872;-5.5467,-.7214,-1.3146;-5.0416,-1.8526,-.6741;-.9824,-.995,1.1845;-2.4329,.1688,2.7005;3.4116,.3688,-1.3061;-.2175,1.6901,-1.4568;2.1414,.9459,-1.7526;1.0573,1.1616,-.9841;4.4672,.2578,-2.2276;3.6297,-.101,.003;-.433,2.0474,-2.899;5.694,-.2932,-1.8694;4.8476,-.6544,.3758;5.87,-.7449,-.5667;.2742,-2.2395,-.4025;-3.5785,1.3131,4.4157;-4.1008,2.8094,-.1368;-2.9177,2.201,1.0368;-5.3782,1.4067,-1.5414;-3.5961,-2.6016,.7258;-6.3699,-.8086,-2.0153;-5.468,-2.8304,-.8704;-1.605,.1952,3.4038;2.1041,1.2023,-2.8075;1.0755,.9266,.0752;4.3265,.6092,-3.2443;2.8436,-.0425,.746;.1352,2.9487,-3.151;-.0754,1.2416,-3.5445;-1.4842,2.2292,-3.1113;6.4964,-.3701,-2.5926;5.0001,-1.0137,1.386;.4341,-3.1039,.2454;1.1288,-1.5675,-.338;.1249,-2.5609,-1.4316;-2.8293,2.1061,4.4834;-3.3845,.5414,5.1653;-4.5734,1.7297,4.5623; 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 enoxastrobin CONF26 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 47 48 49 50 35 16 16 16 16 14 12 12 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 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 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 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1466 A 1298 A 1298 1883 1466 105 105 2669.7489575488 50 50 50 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 -0.0559965471 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 10.479322 0.000000 8.366990 4.225245 0.000000 11.657620 4.517644 4.689351 0.000000 7.715615 4.964394 2.249436 4.132444 0.000000 9.125088 1.397477 3.396878 4.505801 3.870171 0.000000 11.541779 2.446241 3.724123 3.253685 4.732855 3.067273 0.000000 10.896640 3.340417 2.752870 2.861367 3.729265 3.401710 1.408143 0.000000 11.314547 1.448244 4.333126 3.326983 4.890270 2.324376 1.510914 2.565241 0.000000 12.599065 3.224845 4.658754 4.375052 5.994344 4.126408 1.400795 2.420903 2.495649 0.000000 11.415106 4.536240 3.056651 3.799009 4.387382 4.614018 2.421091 1.401797 3.831646 2.767898 0.000000 9.900024 3.658321 2.341025 2.349589 2.402609 3.209550 2.542077 1.491480 3.031592 3.809330 2.487371 0.000000 13.043175 4.457533 4.847865 5.041388 6.422300 5.173197 2.435838 2.811374 3.793709 1.391357 2.409078 4.301886 0.000000 12.480315 4.997876 4.154158 4.798610 5.728681 5.374704 2.808185 2.434908 4.316815 2.405839 1.391230 3.780965 1.394620 0.000000 8.510428 4.166695 1.345300 3.657847 1.224627 3.271089 3.632789 2.581348 4.015422 4.829241 3.238143 1.473004 5.210842 4.546050 0.000000 10.368103 4.237613 3.561812 1.337737 2.794910 3.844851 3.250114 2.491077 3.378484 4.547600 3.481789 1.348910 5.158438 4.720092 2.399273 0.000000 4.564752 6.066483 4.934213 8.267230 4.905856 4.795774 7.435703 7.114715 7.087063 8.405239 7.841110 6.402890 9.024356 8.762978 5.231641 7.088739 0.000000 8.368703 2.254819 3.624413 5.735866 4.329289 1.292316 4.065169 4.331815 3.482826 4.928425 5.357261 4.169373 5.851167 6.036165 3.843323 4.950280 3.865030 0.000000 6.028645 4.738606 4.334072 7.499137 4.688682 3.570068 6.283854 6.164885 5.872644 7.177040 6.972225 5.659209 7.878967 7.783932 4.706553 6.431004 1.464839 2.491103 0.000000 6.934348 3.571814 3.513085 6.187982 3.781939 2.295218 5.078227 4.991013 4.602113 6.079361 5.936721 4.451713 6.875196 6.810161 3.676155 5.171413 2.504871 1.458772 1.346189 0.000000 4.022361 7.209621 6.118722 9.657575 6.239719 6.022274 8.658457 8.376233 8.325711 9.532800 9.024444 7.746119 10.102969 9.863239 6.550541 8.479646 1.405617 4.959016 2.471534 3.740315 0.000000 4.023754 6.494290 4.804797 7.887286 4.216992 5.121007 7.596613 7.074558 7.293659 8.703763 7.792127 6.117937 9.291242 8.872297 4.844236 6.641061 1.407893 4.487744 2.528512 3.030735 2.409498 0.000000 9.041678 2.730883 4.637081 6.892550 5.725250 2.485734 4.658529 5.180908 4.136578 5.148781 6.051541 5.360038 6.027172 6.434242 5.121791 6.235625 4.487235 1.501354 3.025676 2.583135 5.259761 5.435303 0.000000 2.731926 8.480957 7.005971 10.567203 6.891984 7.234007 9.821430 9.417081 9.526627 10.745102 10.009237 8.668723 11.262523 10.913901 7.375187 9.335075 2.442373 6.248968 3.764338 4.939502 1.391744 2.793642 6.639152 0.000000 2.732770 7.873226 5.879922 8.962255 5.113982 6.492940 8.888414 8.267877 8.628565 10.007447 8.901777 7.235559 10.531100 10.016713 5.895718 7.686848 2.436840 5.874579 3.796719 4.417393 2.784666 1.388757 6.775613 2.426484 0.000000 1.766348 8.754139 6.886667 10.240422 6.395440 7.417439 9.907020 9.352751 9.643607 10.942510 9.938559 8.428865 11.441199 10.968198 7.077082 8.969251 2.798411 6.616585 4.262386 5.193314 2.394094 2.399652 7.277641 1.389966 1.393488 0.000000 7.194558 5.280611 1.443937 5.993021 2.659416 4.264259 5.115934 4.191383 5.625951 5.978388 4.339602 3.681155 6.084333 5.336748 2.376176 4.770359 4.178847 4.098144 3.931370 3.538152 5.210393 3.999613 5.010963 5.942564 4.902493 5.794292 0.000000 12.203768 5.598139 5.916053 1.443778 4.922244 5.542335 4.616508 4.303245 4.439513 5.694177 5.190472 3.628799 6.391370 6.169952 4.744206 2.358756 9.082458 6.776742 8.420181 7.118395 10.487088 8.569051 7.996119 11.316428 9.549399 10.878128 7.118880 0.000000 12.282379 2.014761 5.391823 3.872132 5.956947 3.191491 2.147285 3.413937 1.090899 2.614292 4.548174 4.027507 3.993052 4.786226 5.093478 4.219633 7.984919 4.251478 6.711778 5.480847 9.181071 8.261369 4.654350 10.419503 9.609122 10.594096 6.685953 4.820515 0.000000 11.021125 2.072767 4.381464 2.608729 4.412650 2.426633 2.180453 2.772355 1.089294 3.380981 4.147488 2.716351 4.580532 4.885675 3.739219 2.670789 6.993256 3.710791 5.911879 4.578812 8.304740 7.016858 4.657000 9.424902 8.300066 9.406054 5.654876 3.555591 1.774018 0.000000 13.191746 3.251764 5.542728 5.015358 6.828951 4.417836 2.146789 3.400623 2.661133 1.085474 3.853369 4.684427 2.146795 3.389475 5.702728 5.310461 8.853903 5.169138 7.536591 6.464247 9.935867 9.262814 5.168011 11.206693 10.606166 11.493507 6.822068 6.223735 2.360523 3.651273 0.000000 11.105235 5.360290 2.945169 4.091875 4.107819 5.208112 3.400167 2.147152 4.707324 3.852386 1.084491 2.662847 3.391629 2.147117 3.102070 3.595504 7.877760 5.881946 7.186487 6.224112 9.050662 7.680320 6.690102 9.918135 8.672393 9.732669 4.047614 5.379652 5.502525 4.860271 4.937856 0.000000 13.936604 5.235832 5.822199 6.021718 7.485706 6.067812 3.415025 3.895912 4.646402 2.151116 3.395522 5.386412 1.084563 2.157170 6.268852 6.220491 9.877562 6.663899 8.694187 7.752997 10.891486 10.225770 6.647143 12.075789 11.470591 12.325502 6.985180 7.324731 4.665533 5.503688 2.472955 4.292176 0.000000 12.983609 6.045716 4.768997 5.656196 6.401554 6.373720 3.892803 3.413249 5.401377 3.392979 2.148724 4.635926 2.156698 1.084656 5.264197 5.564030 9.448384 6.953206 8.540590 7.650443 10.492239 9.538397 7.297948 11.490267 10.616057 11.532238 5.791475 6.977215 5.849339 5.954548 4.290851 2.470668 2.492426 0.000000 9.817631 4.894776 3.917471 2.070553 2.475406 4.265460 4.264887 3.484190 4.211106 5.598327 4.411410 2.124519 6.216168 5.712544 2.594218 1.086597 6.883310 5.271188 6.417795 5.222648 8.281816 6.249449 6.673061 9.017866 7.178302 8.516207 4.893623 2.483501 5.059531 3.368862 6.337155 4.354170 7.285536 6.507400 0.000000 6.530173 4.929581 4.964423 8.204859 5.636705 3.981795 6.614703 6.652917 6.203631 7.339597 7.407994 6.356448 8.029017 8.058886 5.503745 7.210487 2.158297 2.729929 1.086261 2.102937 2.610056 3.453272 2.675737 4.000456 4.594314 4.795260 4.580259 9.191267 6.943822 6.402745 7.591431 7.710176 8.745336 8.795075 7.304337 0.000000 6.776498 3.810536 3.209448 5.549980 2.885930 2.415166 5.013252 4.725389 4.555828 6.179347 5.717267 3.891739 6.964294 6.760511 3.026264 4.446962 2.770575 2.145161 2.115946 1.085172 4.153704 2.754066 3.518154 5.157492 4.101077 5.117919 3.300651 6.375667 5.512182 4.300554 6.670378 5.890296 7.925626 7.604430 4.335932 3.073120 0.000000 4.870776 7.238914 6.544555 10.132231 6.941903 6.186699 8.816728 8.671123 8.465094 9.571259 9.306939 8.203384 10.147591 10.021323 7.097327 9.012407 2.156744 5.001111 2.667050 4.012575 1.084959 3.396362 4.983953 2.138916 3.869599 3.374284 5.710687 11.029924 9.247474 8.563853 9.885111 9.425387 10.859684 10.648881 8.919203 2.341190 4.657080 0.000000 4.860596 5.926212 4.158181 6.881947 3.235798 4.529419 6.864997 6.280315 6.565127 8.053763 7.054915 5.207073 8.666238 8.213941 3.967089 5.630785 2.168605 4.150213 2.777236 2.762891 3.401204 1.083209 5.328163 3.876602 2.127838 3.372809 3.570334 7.519786 7.558909 6.189552 8.656175 6.929549 9.648832 8.914466 5.187583 3.837151 2.124896 4.306534 0.000000 9.041439 3.357954 5.588962 7.593597 6.435896 3.128371 5.544694 6.139260 4.805543 6.046939 7.087379 6.219210 7.008972 7.482391 5.966378 6.968675 4.560004 2.139780 3.160891 2.956262 5.182635 5.608889 1.094804 6.561444 6.901269 7.294449 5.872831 8.586086 5.200767 5.236061 5.946882 7.730278 7.597550 8.366298 7.319507 2.654151 3.921862 4.800873 5.609702 0.000000 8.678218 3.602652 4.576476 7.521547 5.916184 3.243296 5.170312 5.522791 4.917979 5.558855 6.189998 5.741796 6.225865 6.517420 5.309289 6.760844 4.234489 2.140100 2.865709 2.800933 4.830844 5.302375 1.092655 6.200589 6.572659 6.939817 4.702381 8.697231 5.502205 5.476089 5.670910 6.738040 6.794319 7.267263 7.191274 2.301096 3.811300 4.457141 5.345803 1.764446 0.000000 10.094832 2.325112 4.912642 6.715452 6.164861 2.658203 4.148803 4.910496 3.665066 4.411124 5.746954 5.361674 5.332806 5.937745 5.394579 6.238835 5.539678 2.152376 4.078916 3.482013 6.331364 6.425009 1.087729 7.709160 7.782501 8.330934 5.513519 7.866502 4.003880 4.388930 4.278371 6.520793 5.856612 6.818583 6.826368 3.744714 4.289847 6.033686 6.226487 1.772421 1.774181 0.000000 2.873296 9.364869 7.960732 11.621322 7.951018 8.165900 10.757268 10.386628 10.466879 11.622933 10.941089 9.694483 12.115852 11.790015 8.401794 10.394225 3.423106 7.114184 4.626465 5.875122 2.155326 3.876601 7.345420 1.082964 3.407457 2.153369 6.856193 12.387622 11.333207 10.411986 12.052728 10.855885 12.886753 12.335621 10.095096 4.670223 6.179391 2.468350 4.959516 7.196648 6.833201 8.409272 0.000000 2.869895 8.375807 6.139202 8.920538 5.041653 6.979194 9.211414 8.480652 8.985211 10.394094 9.090884 7.323837 10.890983 10.285090 5.985935 7.640353 3.417940 6.528025 4.675817 5.088644 3.867630 2.150269 7.566351 3.405650 1.082979 2.154582 5.199559 9.390657 9.988048 8.552657 11.051521 8.766509 11.869627 10.861548 7.011486 5.557236 4.570034 4.952548 2.450173 7.742849 7.426765 8.531606 4.299136 0.000000 7.185691 6.205311 2.088384 6.241681 2.735030 5.190505 5.779319 4.671114 6.390251 6.650275 4.633242 4.035961 6.624172 5.691594 2.708477 4.995741 4.830360 5.128796 4.827811 4.482666 5.803639 4.391827 6.097126 6.327644 5.049387 5.981104 1.092063 7.280231 7.461796 6.324805 7.571027 4.089668 7.528206 6.012880 5.001831 5.536517 4.084784 6.412186 3.927888 6.946823 5.788486 6.587093 7.230483 5.149600 0.000000 6.295782 5.237497 2.098045 6.264015 2.603220 4.038229 5.531377 4.751102 5.761386 6.503151 5.150624 4.052620 6.799420 6.186117 2.665125 4.993249 3.146054 3.698160 3.056753 2.805427 4.248170 2.919141 4.697407 4.980977 3.895230 4.817464 1.089060 7.283789 6.822503 5.697906 7.254988 4.952328 7.721421 6.737702 4.958066 3.836924 2.528670 4.838401 2.537905 5.412597 4.429813 5.379085 5.943784 4.273830 1.784223 0.000000 7.497924 5.488179 2.024104 6.712356 3.711318 4.617078 5.339322 4.544373 5.952582 5.984118 4.513188 4.363044 5.963570 5.269509 3.243740 5.573798 4.404728 4.264895 4.057989 3.863516 5.237789 4.515884 4.868412 6.029056 5.404239 6.087075 1.088396 7.931775 6.955073 6.166544 6.785097 4.301303 6.752315 5.627433 5.828400 4.469119 3.916249 5.566824 4.298309 5.771689 4.354789 5.325082 6.837006 5.839559 1.789575 1.786262 0.000000 11.774748 5.455162 6.116840 2.091280 4.907125 5.300724 4.966517 4.778501 4.468861 6.141755 5.842304 3.945290 6.999697 6.867686 4.889864 2.662543 8.688204 6.502315 8.058631 6.774342 10.084250 8.164779 7.761775 10.897796 9.133923 10.455165 7.237927 1.093025 4.843301 3.449045 6.579045 6.072086 7.953884 7.745625 2.513097 8.849480 6.005942 10.637825 7.125075 8.232949 8.531043 7.713909 11.965416 8.979233 7.466909 7.239320 8.092904 0.000000 12.180249 6.453457 6.116165 2.091541 4.919285 6.252294 5.336807 4.770446 5.338625 6.413496 5.467250 3.950333 6.946833 6.524981 4.896695 2.668270 9.385925 7.429746 8.863212 7.611159 10.788149 8.732752 8.718477 11.515367 9.598858 10.961640 7.219404 1.093099 5.811098 4.473996 7.050012 5.443587 7.892771 7.220749 2.527675 9.701962 6.778620 11.409891 7.659036 9.345754 9.343515 8.658084 12.595616 9.327565 7.216353 7.423189 8.090665 1.794844 0.000000 13.252408 5.979701 6.717293 2.033901 5.929915 6.154770 4.865993 4.760185 4.694436 5.749966 5.573925 4.380879 6.441563 6.361792 5.632859 3.238025 10.002487 7.429988 9.250982 7.924057 11.401797 9.561854 8.539014 12.283276 10.581441 11.895195 7.993930 1.088573 4.844676 3.923363 6.165015 5.868119 7.275701 7.149089 3.536639 9.959025 7.258763 11.891442 8.527415 9.118722 9.283912 8.287202 13.347036 10.453078 8.189922 8.209734 8.741283 1.785957 1.785769 0.000000 C22H22ClNO4 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 0 0 0 0 377.6926999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-7.4802,-1.2705,.376;2.3221,1.9076,-1.5294;.7623,-.4879,1.5821;4.0147,-2.2738,-1.2854;.1779,-2.202,.2478;1.1358,1.1918,-1.3468;3.8782,.7337,-.0514;3.3707,-.3326,.7156;3.4486,.9991,-1.4755;4.7798,1.6281,.5396;3.7831,-.4674,2.0486;2.4172,-1.3359,.1599;5.1812,1.4858,1.8642;4.6778,.4297,2.6233;1.0251,-1.4075,.636;2.7782,-2.2375,-.7763;-3.5488,.9313,-.3536;.1211,1.931,-1.0399;-2.3118,1.6874,-.5632;-1.1123,1.1677,-.885;-4.7334,1.6335,-.0719;-3.6136,-.4742,-.4022;.154,3.4187,-.841;-5.9383,.9733,.15;-4.8078,-1.148,-.1819;-5.961,-.4153,.0925;-.5544,-.5207,2.1738;4.2582,-3.291,-2.2806;4.2388,1.5222,-2.0159;3.1912,.0905,-2.0184;5.1689,2.4491,-.0543;3.3923,-1.29,2.6374;5.8823,2.1897,2.2993;4.9834,.3021,3.6561;2.0676,-2.9663,-1.1566;-2.4068,2.7612,-.4294;-.996,.0997,-1.0378;-4.7125,2.7173,-.0256;-2.7253,-1.0585,-.6092;-.3635,3.9189,-1.666;-.3635,3.6871,.0832;1.1747,3.7918,-.7947;-6.8414,1.5308,.3651;-4.8419,-2.2297,-.2203;-.6932,-1.4507,2.7292;-1.328,-.4268,1.4131;-.5859,.3316,2.85;3.5996,-3.1451,-3.1407;4.109,-4.2851,-1.8513;5.2966,-3.1713,-2.5846; 0.3051540 0.0733236 0.0686590 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= 1298 RedAO= T EigKep= 1.02D-06 NBF= 1298 NBsUse= 1291 1.00D-06 EigRej= 8.18D-07 NBFU= 1291 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= 1390 1385 1390 1390 1390 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1667.79263401910 -1667.87419602164 -0.081562002541 -1667.87422932485 -0.000033303215 -1667.87456927060 -0.000339945749 -1667.87462291939 -0.000053648784 -1667.87462901116 -0.000006091772 -1667.87462965011 -0.000000638949 -1667.87462971207 -0.000000061962 -1667.87462971871 -0.000000006641 -1667.87462971907 -0.000000000362 -1667.87462971891 0.000000000168 -1667.87462971905 -0.000000000148 -1667.87462972 12 1.661218764264e+03 -9.249995352557e+03 3.251206170894e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1411254231 LenY= 1409103609 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. PT51991.200S 2024-10-10T09:50:26.000 -101.55661 -19.17446 -19.16753 -19.16747 -19.10732 -14.35815 -10.30271 -10.24434 -10.23976 -10.22001 -10.21763 -10.21748 -10.21246 -10.19426 -10.19057 -10.18718 -10.18711 -10.18465 -10.18389 -10.18317 -10.18260 -10.18206 -10.17825 -10.17397 -10.17372 -10.17324 -10.17294 -10.16407 -9.47130 -7.23499 -7.22665 -7.22626 -1.10417 -1.08594 -1.08489 -1.01364 -0.89532 -0.88888 -0.86531 -0.84785 -0.81273 -0.79429 -0.76643 -0.76214 -0.74567 -0.73700 -0.73408 -0.71386 -0.69658 -0.67811 -0.63481 -0.62232 -0.61999 -0.60492 -0.59185 -0.57670 -0.55562 -0.54112 -0.53650 -0.52195 -0.51507 -0.49935 -0.49546 -0.48708 -0.48128 -0.47944 -0.47357 -0.47240 -0.46716 -0.46292 -0.45803 -0.44885 -0.43439 -0.43322 -0.43085 -0.42313 -0.41959 -0.41438 -0.40648 -0.40615 -0.40095 -0.39587 -0.37964 -0.37699 -0.37324 -0.37071 -0.36244 -0.36146 -0.35942 -0.35476 -0.35327 -0.35064 -0.34451 -0.33982 -0.32073 -0.31047 -0.30762 -0.29268 -0.28285 -0.27076 -0.26806 -0.26042 -0.25621 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0.66715 0.66917 0.67269 0.67489 0.67685 0.67802 0.68066 0.68165 0.69070 0.69397 0.69445 0.70090 0.70728 0.70814 0.70921 0.71254 0.71656 0.71943 0.72623 0.72964 0.73253 0.73303 0.73846 0.74099 0.74519 0.75064 0.75375 0.75459 0.75931 0.76190 0.76558 0.77018 0.77443 0.77602 0.78174 0.78568 0.79336 0.79486 0.79905 0.80573 0.80771 0.81622 0.81837 0.82151 0.82509 0.83287 0.83786 0.83885 0.84083 0.84337 0.84915 0.85470 0.85569 0.85808 0.86142 0.86698 0.87105 0.87677 0.88529 0.88935 0.89297 0.89789 0.90009 0.90214 0.90477 0.90946 0.91527 0.92424 0.92981 0.93158 0.93972 0.94165 0.94876 0.95161 0.95676 0.96580 0.96651 0.96946 0.97682 0.98399 0.98926 0.99217 0.99267 0.99720 1.00145 1.00543 1.01274 1.01552 1.02166 1.02456 1.03399 1.03606 1.03921 1.04436 1.04676 1.05287 1.05945 1.06442 1.06887 1.07476 1.08042 1.08408 1.08664 1.09262 1.09471 1.09781 1.10196 1.10320 1.10581 1.11190 1.11472 1.12007 1.12055 1.12367 1.12792 1.12836 1.13385 1.13672 1.14413 1.14663 1.15119 1.15283 1.15490 1.16164 1.16359 1.16765 1.16944 1.17243 1.17665 1.17860 1.18078 1.18415 1.18870 1.19033 1.19630 1.19768 1.20192 1.20379 1.20535 1.21055 1.21310 1.21417 1.21673 1.22504 1.22817 1.23099 1.23579 1.23948 1.24234 1.24427 1.25051 1.25338 1.25559 1.26012 1.26456 1.27022 1.27232 1.27527 1.27814 1.28299 1.28383 1.28893 1.29126 1.29407 1.29812 1.30102 1.30409 1.31128 1.31444 1.31761 1.31998 1.32168 1.32411 1.32648 1.33063 1.33360 1.33637 1.33891 1.34118 1.34761 1.34955 1.35142 1.35697 1.36039 1.36459 1.37320 1.37611 1.38066 1.38445 1.38638 1.39166 1.39481 1.39636 1.40029 1.40322 1.40542 1.40769 1.41173 1.41798 1.41985 1.42885 1.43006 1.43387 1.44133 1.44401 1.45178 1.45605 1.45935 1.46103 1.46612 1.46885 1.47406 1.48279 1.48544 1.48775 1.49803 1.50223 1.50745 1.50923 1.51519 1.51607 1.52081 1.52706 1.53350 1.53513 1.53702 1.54576 1.54696 1.55532 1.56244 1.56664 1.57009 1.58217 1.58525 1.59394 1.60035 1.60830 1.60930 1.61518 1.61887 1.62244 1.63607 1.63844 1.64071 1.64668 1.64925 1.65432 1.66025 1.66418 1.66808 1.67222 1.67778 1.68366 1.68803 1.69354 1.70101 1.70833 1.71545 1.72096 1.73106 1.73740 1.74304 1.75104 1.75817 1.76004 1.77532 1.78273 1.78875 1.79683 1.81242 1.81707 1.82500 1.83358 1.84463 1.84791 1.85840 1.87427 1.87923 1.88343 1.89973 1.90303 1.91047 1.92360 1.92784 1.93657 1.94339 1.94445 1.95126 1.95408 1.96099 1.96887 1.98185 1.98508 1.99139 1.99421 2.00090 2.00372 2.01347 2.01415 2.01914 2.02463 2.03083 2.03541 2.04253 2.04655 2.04722 2.05966 2.06867 2.07341 2.08150 2.08931 2.09276 2.09514 2.10194 2.10776 2.11573 2.11921 2.13073 2.13560 2.14081 2.14810 2.15152 2.15511 2.16980 2.17284 2.17615 2.18074 2.18839 2.19082 2.20290 2.20935 2.21568 2.22798 2.23981 2.24033 2.25248 2.25620 2.26675 2.26932 2.27150 2.28729 2.29380 2.30232 2.31442 2.31868 2.33083 2.33482 2.34110 2.35205 2.36569 2.37580 2.38592 2.39958 2.40356 2.40997 2.41725 2.42594 2.43224 2.44880 2.45548 2.47461 2.48202 2.48828 2.51317 2.52942 2.53969 2.54074 2.54871 2.55766 2.56622 2.57262 2.58899 2.59708 2.61547 2.62603 2.63299 2.63589 2.65259 2.66775 2.67114 2.68558 2.69364 2.70156 2.71692 2.72682 2.73795 2.73936 2.74404 2.75982 2.76424 2.77694 2.78190 2.78917 2.79410 2.80059 2.80591 2.80755 2.81388 2.81626 2.82555 2.83052 2.83520 2.84521 2.85215 2.85441 2.85956 2.86007 2.86798 2.87317 2.87645 2.88207 2.88531 2.89121 2.89692 2.90028 2.90590 2.90844 2.91446 2.91725 2.91977 2.92329 2.92581 2.92833 2.93169 2.94119 2.94739 2.94809 2.95363 2.95634 2.96440 2.97047 2.97546 2.98241 2.99053 2.99363 2.99948 3.01316 3.01660 3.01954 3.03157 3.03545 3.04036 3.05119 3.06136 3.06959 3.07679 3.07918 3.08837 3.08905 3.09632 3.09884 3.10555 3.10955 3.13113 3.13385 3.13867 3.14996 3.15744 3.16654 3.16878 3.17270 3.18001 3.18497 3.18909 3.19611 3.19855 3.20516 3.21498 3.22549 3.22827 3.23569 3.23769 3.24529 3.24644 3.25507 3.26718 3.27345 3.27700 3.28228 3.28465 3.28753 3.29584 3.30033 3.30770 3.31564 3.31754 3.32090 3.32487 3.33439 3.33878 3.34927 3.35776 3.36118 3.36443 3.37076 3.37508 3.38654 3.38767 3.39646 3.39851 3.39990 3.40712 3.40883 3.42052 3.43152 3.44358 3.44449 3.44936 3.45465 3.45999 3.47059 3.47866 3.48452 3.49357 3.49969 3.51294 3.52034 3.52721 3.53407 3.54871 3.55088 3.55360 3.55833 3.57192 3.57980 3.58530 3.58932 3.59611 3.60048 3.60624 3.61717 3.62073 3.62483 3.62897 3.63956 3.64169 3.64654 3.64921 3.66113 3.66381 3.66482 3.66800 3.68925 3.69439 3.70107 3.70457 3.71936 3.72026 3.72238 3.73537 3.73862 3.74515 3.76437 3.77432 3.78090 3.78855 3.79362 3.80147 3.80834 3.81819 3.82071 3.83100 3.84082 3.84302 3.85332 3.86901 3.87290 3.88633 3.90109 3.90636 3.91410 3.91826 3.92609 3.93863 3.95034 3.95687 3.95829 3.98375 3.98838 4.00956 4.01630 4.02284 4.03418 4.04896 4.06049 4.08303 4.10172 4.11180 4.12316 4.12683 4.15171 4.16153 4.17447 4.18156 4.18848 4.20085 4.20755 4.21208 4.22839 4.23502 4.23842 4.24392 4.24948 4.25500 4.26298 4.26392 4.27186 4.28032 4.28516 4.29215 4.30617 4.31324 4.32060 4.32793 4.33463 4.33912 4.33935 4.34340 4.35059 4.35310 4.36220 4.36454 4.36973 4.37395 4.38099 4.38268 4.39508 4.40315 4.40641 4.41165 4.41948 4.42606 4.43309 4.44634 4.44929 4.45515 4.46504 4.46854 4.47055 4.47758 4.48301 4.48586 4.49467 4.49666 4.50342 4.50784 4.51005 4.52023 4.52903 4.53398 4.54084 4.54594 4.55769 4.55995 4.56687 4.56927 4.58121 4.59027 4.59320 4.61768 4.62751 4.63549 4.64895 4.65103 4.65788 4.66615 4.67934 4.69831 4.71253 4.72390 4.74348 4.75599 4.76779 4.78976 4.81022 4.82212 4.83294 4.83711 4.84785 4.86500 4.88132 4.90119 4.90771 4.92879 4.97252 4.98761 4.99875 5.04432 5.06647 5.08764 5.10667 5.10959 5.13013 5.15454 5.15785 5.17484 5.18912 5.20124 5.20666 5.22839 5.25816 5.26265 5.26795 5.30515 5.31427 5.32750 5.34546 5.35748 5.38101 5.40404 5.42741 5.43496 5.44072 5.45739 5.46210 5.48051 5.49167 5.54018 5.56261 5.56529 5.59495 5.61022 5.62017 5.65606 5.66165 5.68161 5.71308 5.72807 5.74013 5.75451 5.76570 5.78028 5.80352 5.80620 5.81304 5.83560 5.83891 5.84635 5.86420 5.88237 5.88973 5.90457 5.91500 5.92176 5.94589 5.95168 5.95468 5.96015 5.96226 5.99663 6.00672 6.02938 6.06324 6.09129 6.14151 6.17327 6.20165 6.21459 6.29143 6.33660 6.35811 6.40456 6.41387 6.47512 6.48228 6.55681 6.59891 6.61149 6.85658 6.99029 7.00043 7.06075 7.08143 7.10500 7.10728 7.14217 7.14754 7.14957 7.16066 7.17550 7.17999 7.19267 7.19544 7.20569 7.22947 7.24390 7.25157 7.25843 7.27134 7.28096 7.29933 7.30972 7.32147 7.32498 7.33149 7.33731 7.34673 7.35507 7.35915 7.37788 7.38973 7.39396 7.40169 7.40686 7.42709 7.43127 7.43729 7.44607 7.45398 7.47377 7.48528 7.48575 7.49633 7.49980 7.51024 7.54636 7.55362 7.57762 7.58808 7.59243 7.62127 7.62410 7.63573 7.66030 7.66710 7.68466 7.68942 7.71300 7.72880 7.73579 7.75971 7.79828 7.80813 7.82788 7.85384 7.86621 7.88233 7.88644 7.88853 7.89902 7.94113 7.94764 7.95028 7.95472 7.96722 7.97487 7.98291 7.99297 7.99624 8.00756 8.01329 8.04242 8.05717 8.07812 8.09352 8.10786 8.14641 8.16487 8.18256 8.23471 8.23891 8.26901 8.27651 8.29662 8.33598 8.33970 8.34935 8.36606 8.38783 8.42223 8.43319 8.44375 8.47702 8.50162 8.52207 8.58326 8.63849 8.66234 8.75575 8.94648 9.36765 9.39857 10.02399 10.37494 10.48546 10.65583 11.09409 11.25088 14.41106 14.42723 14.46418 14.47206 14.49206 14.50172 14.50761 14.52963 14.53472 14.56009 14.56759 14.69275 14.80634 14.90110 14.94570 14.98191 15.08159 15.10563 15.13968 15.24782 24.01122 24.04642 24.29358 24.33368 24.41541 24.42992 24.52690 24.53617 24.92951 24.96852 24.98506 24.99371 25.12018 25.15355 25.33263 25.35297 25.40748 25.41017 25.68944 25.71320 25.78439 25.80669 26.03086 27.09025 28.11402 36.24638 50.24276 50.25928 50.28151 50.50029 216.03271 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 47 48 49 50 Cl O O O O N C C 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 H H H -0.333061 -0.418563 -0.469362 -0.545481 -0.819301 -0.593191 0.494470 0.681608 -0.115965 -0.409335 -0.342149 0.201941 -0.331058 -0.270333 0.395294 0.134775 0.782814 0.359782 -0.129032 -0.174333 -0.309973 -0.497364 -0.379761 -0.739882 -0.815965 1.217534 -0.222490 -0.123090 0.160244 0.159805 0.142189 0.147418 0.153232 0.152423 0.199549 0.146862 0.181383 0.153429 0.187181 0.183872 0.184386 0.165683 0.162620 0.162880 0.170007 0.294867 0.169751 0.171278 0.163881 0.158533 -0.00000 3.4838 1.2948 -0.5540 3.7577 -172.6420 -152.2460 -161.5942 -21.2060 -8.5928 9.7936 -10.4813 9.9147 0.5666 -21.2060 -8.5928 9.7936 228.8898 -17.6144 9.2306 37.0183 45.7540 -33.3783 65.0769 -37.9784 -36.5507 35.0356 -17052.0323 -2735.8753 -1664.8279 -430.2271 -198.5774 -244.2225 109.2045 -72.9890 54.0549 -2790.7705 -2823.7132 -718.4718 216.0730 -137.9803 -85.5810 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON20 APULGAR 2024-10-10T00:00:00.000 0 Single Point enoxastrobinCONF26 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1667.8746297 RMSD=3.568e-09 Dipole=-1.3748304,0.5071883,-0.1956138 Quadrupole=-12.227965,-3.5873874,15.8153525,0.8098632,-13.1771839,4.412132 PG=C01 [X(C22H22Cl1N1O4)] 0 7.4188457419 -1.4512428705 -0.095377076 0 -2.3179469686 2.3292718648 -0.9431719044 0 -0.9471799692 -1.5628018144 -0.0346257259 0 -3.5790587147 0.7366835679 3.0919692675 0 -0.0119435324 -0.9970539482 1.9313915485 0 -1.0983876424 1.7962261753 -0.5171696309 0 -3.9263804482 0.6692011744 -0.1424209002 0 -3.417262576 -0.4734369917 0.504141245 0 -3.339759773 2.0490319929 0.0441350217 0 -4.9881803743 0.5239425514 -1.044477658 0 -3.9885076297 -1.7229240085 0.2257612725 0 -2.2977009091 -0.4049890031 1.4872025556 0 -5.5466966963 -0.7214349337 -1.3146031904 0 -5.0415812602 -1.8526149885 -0.6740923142 0 -0.9824170859 -0.9950081022 1.1844726095 0 -2.4328646401 0.1687636009 2.7005026142 0 3.4115535408 0.3688360428 -1.3061128554 0 -0.2174951579 1.6901102811 -1.4567698962 0 2.1413635159 0.9458977966 -1.7526213112 0 1.0573491199 1.1615572888 -0.9840974396 0 4.4671735726 0.2577785157 -2.2275749312 0 3.6296897202 -0.1009799101 0.0030288602 0 -0.4329827071 2.0474057265 -2.8989792481 0 5.6939976558 -0.2932101192 -1.8694342098 0 4.8476364902 -0.6544263333 0.3757874705 0 5.8700105384 -0.7449106721 -0.5667475352 0 0.2741940268 -2.2394614855 -0.4024981453 0 -3.5784576887 1.3130617203 4.4157077525 0 -4.1007980085 2.8093833529 -0.1368244137 0 -2.9177123069 2.2010167135 1.0367764903 0 -5.378162668 1.4066835033 -1.5414035784 0 -3.5960798416 -2.6016206745 0.7257742733 0 -6.3699068782 -0.808569682 -2.0153245267 0 -5.4680216519 -2.8304194351 -0.8703723779 0 -1.6050340326 0.195249497 3.4038424859 0 2.1041492849 1.2023228865 -2.8075258202 0 1.0755283874 0.926606013 0.0751783357 0 4.32645058 0.6092424075 -3.2443370542 0 2.8435827545 -0.0425204679 0.7459692554 0 0.1351838315 2.9486746977 -3.1509634208 0 -0.0753790748 1.2416165989 -3.5445164278 0 -1.4841706018 2.2292317153 -3.1113399076 0 6.4964406226 -0.3701184565 -2.5926091827 0 5.0000954594 -1.0136838845 1.3860022889 0 0.4340966358 -3.1039096629 0.2453916933 0 1.1288141734 -1.5675148949 -0.3379696444 0 0.1248721926 -2.5609455952 -1.4315542354 0 -2.8293213688 2.1061058079 4.4833823278 0 -3.3845468641 0.5414280512 5.1652717922 0 -4.5733853846 1.7297360804 4.5623145255