Gaussian 16 GINC-VELLON APULGAR Optimization pyridate CONF6 octanol EM64L-G16RevC.01 27-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 48 100 100 704 (5D, 7F) 6-311+G(d,p) 138 138 C1[X(C19H23ClN2O2S)] C1[X(C19H23ClN2O2S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 355.7334999999997 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;1;5;6;3;4;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0S0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.3437,-1.5875,-.5498;.9734,-2.7397,.2616;-1.3073,-2.0039,-.5008;-.8628,-1.3784,1.6135;-3.4497,.9013,-.6234;-4.6399,.3504,-.5971;3.9218,.7823,1.2872;4.8704,1.3009,.2157;3.4129,-.6265,1.0132;5.3222,2.734,.4624;2.3843,-1.0753,2.0398;6.2675,3.2656,-.6068;1.8571,-2.4847,1.8316;6.7112,4.6968,-.3455;-.525,-1.9199,.604;-2.4321,-1.23,-.529;-2.3489,.1693,-.6069;-1.0664,.8965,-.6513;-.0524,.5163,-1.5293;-.8781,2.0026,.1762;-3.6621,-1.8241,-.5087;1.1328,1.2355,-1.5761;.3111,2.7128,.1314;1.3181,2.3322,-.7461;-4.7458,-.9534,-.5584;3.0661,1.4612,1.3698;4.4214,.8079,2.2618;4.3795,1.2388,-.7622;5.7467,.6462,.1544;4.2531,-1.3291,1.0013;2.9721,-.6586,.0117;5.8098,2.7983,1.4417;4.4423,3.385,.522;2.8315,-1.0553,3.0389;1.5547,-.3651,2.0666;7.1465,2.6164,-.6694;5.7786,3.2073,-1.5844;2.6773,-3.2046,1.7893;1.2031,-2.7982,2.6454;5.8586,5.3784,-.3123;7.3869,5.057,-1.1229;7.2354,4.7829,.6087;-.191,-.3193,-2.203;-1.66,2.3007,.8628;-3.7795,-2.8977,-.4464;1.909,.9407,-2.2702;.4514,3.5665,.7816;2.2439,2.8921,-.785; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5075275/Gau-9658.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5075275/" chk=/home/apulgar/almacen/pesticidas/6_herbicides/pyridate/gaussian/octanol/CON #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 pyridate CONF6 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 35 32 16 16 14 14 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 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -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 1 2 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 16 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 13 15 15 16 15 6 17 25 8 9 26 27 10 28 29 11 30 31 12 32 33 13 34 35 14 36 37 38 39 40 41 42 17 21 18 19 20 22 43 23 44 25 45 24 46 24 47 48 1.7191 1.8196 1.742 1.3564 1.3656 1.1943 1.3117 1.3221 1.3086 1.5222 1.5227 1.0954 1.0954 1.5227 1.096 1.0956 1.521 1.0953 1.0947 1.523 1.0958 1.0962 1.5191 1.0948 1.0924 1.521 1.0946 1.0946 1.0922 1.09 1.0921 1.0912 1.0921 1.4039 1.3661 1.4749 1.3942 1.3941 1.3872 1.0823 1.3859 1.0825 1.3911 1.0818 1.3877 1.0822 1.3889 1.0823 1.0827 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A83 A84 A85 13 15 6 5 8 8 8 9 9 26 7 7 7 10 10 28 7 7 7 11 11 30 8 8 8 12 12 32 9 9 9 13 13 34 10 10 10 14 14 36 2 2 2 11 11 38 12 12 12 40 40 41 2 2 3 3 3 17 5 5 16 17 17 19 18 18 22 18 18 23 16 16 25 19 19 24 20 20 24 22 22 23 1 1 6 2 3 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 24 24 24 25 25 25 15 16 17 25 9 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 12 32 33 32 33 33 13 34 35 34 35 35 14 36 37 36 37 37 11 38 39 38 39 39 40 41 42 41 42 42 3 4 4 17 21 21 16 18 18 19 20 20 22 43 43 23 44 44 25 45 45 24 46 46 24 47 47 23 48 48 6 21 21 100.4953 117.1783 121.5127 119.5063 113.378 109.188 109.5173 109.0225 109.5249 105.9392 113.0483 109.2541 109.5243 109.3157 109.5196 105.9303 112.1823 109.8235 109.0528 109.6779 109.6581 106.2698 113.5114 109.3949 109.2429 109.3111 109.2134 105.885 114.5842 109.5282 109.7737 106.4875 110.0568 106.0173 112.8882 109.3671 109.3452 109.4886 109.4991 106.0207 114.6328 103.8196 108.2138 110.8687 111.8835 106.8532 111.3887 111.6432 111.3679 107.403 107.3985 107.4109 107.8685 128.5238 123.6028 121.1424 119.6562 119.1881 120.2078 116.7835 123.0013 121.1263 119.389 119.4665 120.0848 120.6263 119.2586 120.2199 119.8315 119.9457 115.3845 122.0209 122.591 120.24 119.5463 120.2116 120.1407 119.7408 120.1184 119.846 120.0918 120.0618 116.2925 119.5396 124.163 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 15 15 15 13 13 16 16 15 15 17 6 6 5 5 9 9 9 26 26 26 27 27 27 8 8 8 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 9 9 9 34 34 34 35 35 35 10 10 10 36 36 36 37 37 37 3 3 21 21 3 3 17 17 5 5 16 16 17 17 20 20 17 17 19 19 18 18 43 43 18 18 44 44 16 16 45 45 19 19 46 46 20 20 47 47 2 2 2 2 2 3 3 3 3 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 13 13 13 15 15 15 15 16 16 6 17 17 25 25 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 21 21 21 21 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 24 24 24 24 24 24 24 24 11 38 39 3 4 2 4 17 21 25 16 18 1 21 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 12 32 33 12 32 33 12 32 33 13 34 35 13 34 35 13 34 35 14 36 37 14 36 37 14 36 37 2 38 39 2 38 39 2 38 39 40 41 42 40 41 42 40 41 42 5 18 5 18 25 45 25 45 19 20 19 20 22 43 22 43 23 44 23 44 24 46 24 46 24 47 24 47 1 6 1 6 23 48 23 48 22 48 22 48 -74.3604 164.5508 51.2691 179.1324 -1.6612 -168.9463 11.7992 67.8553 -113.4838 -0.2519 -1.4684 179.4922 -179.1183 1.6894 177.2481 55.2845 -60.3307 55.4847 -66.4788 177.9059 -60.1003 177.9362 62.321 -175.4699 62.2856 -53.7906 -53.6141 -175.8587 68.0652 61.8827 -60.3619 -176.4381 -179.7663 57.8562 -57.6266 -57.8373 179.7852 64.3024 57.8099 -64.5677 179.9496 -178.9912 -59.4262 56.5896 -56.6639 62.9011 178.9169 59.6764 179.2414 -64.7428 -179.9208 -57.763 57.9238 -57.4969 64.6609 -179.6523 57.9231 -179.9191 -64.2323 -62.1638 54.9678 174.144 176.5867 -66.2817 52.8945 62.1053 179.2369 -61.5869 -59.9245 -179.9901 59.9484 177.986 57.9204 -62.1411 62.1444 -57.9212 -177.9827 -179.5178 -0.5403 1.8152 -179.2073 -179.1746 1.5063 -0.4875 -179.8065 -132.4499 45.9876 48.54 -133.0225 178.4319 0.4491 -0.0043 -177.9871 -178.854 1.7696 -0.3904 -179.7667 0.2948 -179.1866 178.3051 -1.1762 0.496 -179.6238 179.8716 -0.2482 179.5705 -1.262 -1.1148 178.0528 -0.1913 -179.9673 179.2866 -0.4894 -0.2042 179.5719 179.9161 -0.3079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 729 A 704 A 1115 729 2471.3628341838 48 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= 704 RedAO= T EigKep= 1.02D-06 NBF= 704 NBsUse= 702 1.00D-06 EigRej= 7.09D-07 NBFU= 702 Berny optimization. local minimum Step number 19 out of a maximum of 261 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00257 0.00354 0.00422 0.00437 0.00482 0.00486 0.00563 0.00976 0.01303 0.01800 0.01844 0.02033 0.02117 0.02196 0.02215 0.02242 0.02246 0.02254 0.02259 0.02308 0.02354 0.02386 0.02463 0.02529 0.02677 0.02801 0.03380 0.03504 0.03517 0.03545 0.03571 0.03597 0.04769 0.04852 0.04881 0.04887 0.04896 0.04912 0.04917 0.05296 0.05530 0.05589 0.05808 0.08339 0.08470 0.08488 0.08515 0.08557 0.08783 0.08970 0.11862 0.12200 0.12288 0.12327 0.12335 0.12383 0.12614 0.13535 0.14769 0.15660 0.15933 0.15994 0.15998 0.15999 0.16002 0.16024 0.16045 0.16082 0.20206 0.21771 0.21901 0.21920 0.21966 0.21998 0.22088 0.22297 0.22930 0.23366 0.23954 0.24298 0.24764 0.24937 0.25020 0.25125 0.25220 0.25502 0.27678 0.29817 0.30064 0.30109 0.30217 0.30250 0.30398 0.30644 0.31301 0.32344 0.33597 0.34075 0.34105 0.34156 0.34178 0.34199 0.34201 0.34268 0.34285 0.34304 0.34369 0.34464 0.34572 0.34594 0.34615 0.34728 0.34770 0.34822 0.35543 0.35697 0.35717 0.35733 0.35770 0.35930 0.36041 0.39518 0.42907 0.43410 0.45170 0.46021 0.46928 0.47607 0.47766 0.48564 0.49726 0.52578 0.54319 0.58570 0.60549 0.61948 0.94412 1.07182 -9.66690214e-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 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0.00002 -0.00002 -0.00003 -0.00000 0.00001 0.00001 0.00002 3.31060 3.48964 3.32720 2.60424 2.61582 2.27032 2.52011 2.52524 2.48957 2.89239 2.89308 2.07239 2.07440 2.89305 2.07396 2.07483 2.89078 2.07437 2.07005 2.89449 2.07506 2.07541 2.88625 2.07394 2.06640 2.89169 2.07347 2.07372 2.06588 2.06109 2.07029 2.06864 2.07023 2.66950 2.59026 2.79897 2.64856 2.64778 2.63174 2.04684 2.63013 2.04752 2.63893 2.04391 2.63438 2.04822 2.63697 2.04905 2.04812 1.73126 2.04754 2.11734 2.08024 1.97779 1.90322 1.91151 1.90062 1.91118 1.85549 1.97850 1.90229 1.91092 1.90552 1.90884 1.85359 1.96198 1.91530 1.90082 1.91405 1.90838 1.86049 1.98166 1.90860 1.90577 1.90659 1.90459 1.85217 2.00693 1.91127 1.91525 1.85537 1.91036 1.85817 1.97344 1.90596 1.90460 1.91114 1.91068 1.85420 2.00399 1.80224 1.86674 1.94483 1.95012 1.88656 1.93906 1.94689 1.93904 1.87928 1.87734 1.87920 1.88970 2.23537 2.15808 2.12145 2.07210 2.08917 2.09232 2.03980 2.15099 2.11145 2.08761 2.08401 2.09727 2.09551 2.09030 2.09755 2.08563 2.09993 2.01472 2.12371 2.14460 2.09790 2.08749 2.09779 2.09793 2.08915 2.09610 2.09168 2.09513 2.09636 2.02772 2.08337 2.17203 -1.24813 2.91440 0.92618 3.08012 -0.07000 -2.98219 0.16746 1.20248 -1.97201 -0.00775 -0.02035 3.13372 -3.12644 0.02741 3.11006 0.98407 -1.03659 0.99015 -1.13584 3.12669 -1.03363 3.12357 1.10291 -3.03539 1.11278 -0.91775 -0.91401 -3.04903 1.20362 1.10812 -1.02690 -3.05743 -3.11190 1.03718 -0.98244 -0.98772 -3.12183 1.14174 1.03359 -1.10052 -3.12014 -3.09490 -1.00773 1.02598 -0.95917 1.12799 -3.12148 1.07499 -3.12103 -1.08732 3.14152 -1.00926 1.01068 -1.00645 1.12596 -3.13729 1.01140 -3.13937 -1.11944 -1.07606 0.96489 3.07739 3.08924 -1.15299 0.95951 1.08883 3.12978 -1.04090 -1.04309 -3.14009 1.04620 3.11059 1.01358 -1.08330 1.08435 -1.01266 -3.10955 3.13864 -0.01625 0.03026 -3.12463 -3.12143 0.03878 -0.01212 -3.13509 -2.36266 0.76226 0.79186 -2.36640 3.12097 -0.00470 -0.00399 -3.12966 -3.12927 0.02510 -0.00408 -3.13290 0.00865 -3.13316 3.13436 -0.00744 0.00753 -3.12882 3.13624 -0.00010 3.13750 -0.01672 -0.02296 3.10601 -0.00521 3.12976 3.13660 -0.01162 -0.00288 -3.13784 3.13344 -0.00152 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.001635 0.000425 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.738297e-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 1 2 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 16 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 13 15 15 16 15 6 17 25 8 9 26 27 10 28 29 11 30 31 12 32 33 13 34 35 14 36 37 38 39 40 41 42 17 21 18 19 20 22 43 23 44 25 45 24 46 24 47 48 1.7519 1.8466 1.7607 1.3781 1.3842 1.2014 1.3336 1.3363 1.3174 1.5306 1.531 1.0967 1.0977 1.5309 1.0975 1.098 1.5297 1.0977 1.0954 1.5317 1.0981 1.0983 1.5273 1.0975 1.0935 1.5302 1.0972 1.0974 1.0932 1.0907 1.0956 1.0947 1.0955 1.4126 1.3707 1.4812 1.4016 1.4011 1.3927 1.0831 1.3918 1.0835 1.3965 1.0816 1.3941 1.0839 1.3954 1.0843 1.0838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A83 A84 A85 13 15 6 5 8 8 8 9 9 26 7 7 7 10 10 28 7 7 7 11 11 30 8 8 8 12 12 32 9 9 9 13 13 34 10 10 10 14 14 36 2 2 2 11 11 38 12 12 12 40 40 41 2 2 3 3 3 17 5 5 16 17 17 19 18 18 22 18 18 23 16 16 25 19 19 24 20 20 24 22 22 23 1 1 6 2 3 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 24 24 24 25 25 25 15 16 17 25 9 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 12 32 33 32 33 33 13 34 35 34 35 35 14 36 37 36 37 37 11 38 39 38 39 39 40 41 42 41 42 42 3 4 4 17 21 21 16 18 18 19 20 20 22 43 43 23 44 44 25 45 45 24 46 46 24 47 47 23 48 48 6 21 21 99.1952 117.3144 121.3144 119.1891 113.32 109.0461 109.5214 108.8973 109.5018 106.3115 113.3603 108.9931 109.4875 109.1777 109.3685 106.203 112.4127 109.7385 108.9081 109.6674 109.3417 106.5988 113.5412 109.3542 109.1928 109.2393 109.1249 106.1215 114.9902 109.5073 109.7357 106.305 109.4553 106.4649 113.0699 109.2031 109.1259 109.5001 109.4738 106.2382 114.8209 103.2619 106.9559 111.4297 111.7336 108.0914 111.0997 111.5488 111.0985 107.6749 107.5635 107.6698 108.2732 128.0772 123.6476 121.5492 118.7237 119.7005 119.8818 116.8717 123.2423 120.9757 119.6123 119.4052 120.1643 120.0637 119.7657 120.1807 119.4981 120.3171 115.4346 121.6801 122.8762 120.2007 119.6051 120.1942 120.2022 119.6996 120.0975 119.8444 120.0416 120.1129 116.1792 119.3688 124.4484 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 15 15 15 13 13 16 16 15 15 17 6 6 5 5 9 9 9 26 26 26 27 27 27 8 8 8 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 9 9 9 34 34 34 35 35 35 10 10 10 36 36 36 37 37 37 3 3 21 21 3 3 17 17 5 5 16 16 17 17 20 20 17 17 19 19 18 18 43 43 18 18 44 44 16 16 45 45 19 19 46 46 20 20 47 2 2 2 2 2 3 3 3 3 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 13 13 13 15 15 15 15 16 16 6 17 17 25 25 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 21 21 21 21 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 24 24 24 24 24 24 24 11 38 39 3 4 2 4 17 21 25 16 18 1 21 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 12 32 33 12 32 33 12 32 33 13 34 35 13 34 35 13 34 35 14 36 37 14 36 37 14 36 37 2 38 39 2 38 39 2 38 39 40 41 42 40 41 42 40 41 42 5 18 5 18 25 45 25 45 19 20 19 20 22 43 22 43 23 44 23 44 24 46 24 46 24 47 24 47 1 6 1 6 23 48 23 48 22 48 22 -71.5187 166.9757 53.0596 176.4901 -4.0039 -170.8552 9.6119 68.8844 -112.9975 -0.4439 -1.1675 179.5497 -179.1335 1.5715 178.1977 56.3882 -59.387 56.7357 -65.0738 179.151 -59.2179 178.9726 63.1974 -173.9139 63.7577 -52.5836 -52.3684 -174.6968 68.9619 63.4908 -58.8376 -175.1788 -178.3026 59.4221 -56.2932 -56.5963 -178.8715 65.4131 59.2161 -63.0592 -178.7745 -177.3186 -57.7324 58.7898 -54.95 64.6362 -178.8416 61.5993 -178.8145 -62.2923 179.9875 -57.8348 57.8992 -57.6735 64.5042 -179.7619 57.9404 -179.8819 -64.1479 -61.6597 55.28 176.3165 176.9948 -66.0654 54.971 62.3801 179.3198 -59.6438 -59.7699 -179.9199 59.9374 178.2187 58.0687 -62.074 62.1235 -58.0265 -178.1692 179.836 -0.929 1.7359 -179.0291 -178.8487 2.2195 -0.6949 -179.6268 -135.3597 43.6825 45.3838 -135.574 178.8138 -0.2736 -0.2304 -179.3177 -179.2914 1.4414 -0.2341 -179.5013 0.4985 -179.517 179.5885 -0.427 0.4325 -179.2664 179.6937 -0.0053 179.7673 -0.9586 -1.3151 177.959 -0.3006 179.3204 179.715 -0.664 -0.1652 -179.7859 179.5326 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0555317714 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 0 355.7334999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;3;4;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0S0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.3437,-1.5875,-.5498;.9734,-2.7397,.2616;-1.3073,-2.0039,-.5008;-.8628,-1.3784,1.6134;-3.4497,.9013,-.6234;-4.6399,.3504,-.5971;3.9218,.7822,1.2872;4.8704,1.3009,.2157;3.413,-.6265,1.0132;5.3222,2.734,.4624;2.3843,-1.0753,2.0398;6.2675,3.2656,-.6068;1.8571,-2.4847,1.8316;6.7112,4.6968,-.3455;-.525,-1.9199,.604;-2.4321,-1.23,-.529;-2.3489,.1693,-.6069;-1.0665,.8965,-.6513;-.0524,.5163,-1.5293;-.8781,2.0026,.1762;-3.6621,-1.8241,-.5087;1.1328,1.2355,-1.5761;.3111,2.7128,.1314;1.3181,2.3322,-.7461;-4.7458,-.9534,-.5584;3.0661,1.4612,1.3698;4.4214,.8079,2.2618;4.3795,1.2388,-.7623;5.7467,.6462,.1544;4.2531,-1.3291,1.0013;2.9721,-.6586,.0117;5.8097,2.7983,1.4417;4.4423,3.385,.522;2.8315,-1.0553,3.0389;1.5547,-.3651,2.0666;7.1465,2.6164,-.6694;5.7786,3.2074,-1.5844;2.6773,-3.2046,1.7893;1.2032,-2.7982,2.6454;5.8586,5.3784,-.3123;7.3869,5.057,-1.1229;7.2354,4.783,.6087;-.191,-.3193,-2.203;-1.66,2.3007,.8628;-3.7796,-2.8977,-.4464;1.909,.9407,-2.2702;.4514,3.5665,.7816;2.2439,2.8921,-.785; 0.000000 7.451555 0.000000 5.053789 2.514837 0.000000 5.896060 2.655618 2.249249 0.000000 3.817670 5.796952 3.611846 4.110109 0.000000 2.580848 6.464894 4.081410 4.705463 1.311707 0.000000 10.694424 4.706306 6.188997 5.259959 7.616067 8.777195 0.000000 11.605345 5.613839 7.042669 6.480857 8.371866 9.592109 1.522153 0.000000 9.927660 3.313933 5.144958 4.382658 7.218667 8.270121 1.522666 2.544562 0.000000 12.481681 6.993833 8.205236 7.516004 9.026871 10.297875 2.539798 1.522736 3.903980 0.000000 9.118421 2.814731 4.576565 3.288935 6.710857 7.637030 2.526044 3.892860 1.521031 5.062613 0.000000 13.512862 8.052662 9.228039 8.794133 10.000724 11.290192 3.905946 2.547236 5.091243 1.522955 6.397425 0.000000 8.586518 1.819577 3.960411 2.944338 6.756821 7.493089 3.902901 5.101197 2.558079 6.412220 1.519102 7.646161 0.000000 14.490136 9.412364 10.450848 9.905071 10.850229 12.157332 5.076415 3.903279 6.407914 2.536669 7.597951 1.520998 8.937361 0.000000 5.941290 1.741996 1.356410 1.194260 4.245015 4.850678 5.248097 6.295596 4.165077 7.474512 3.352400 8.630958 2.738642 9.851134 0.000000 3.927934 3.808149 1.365636 2.659899 2.363655 2.715940 6.907976 7.764423 6.075149 8.764988 5.460806 9.792810 5.054120 10.897717 2.323141 0.000000 4.364442 4.500466 2.412270 3.087650 1.322132 2.298162 6.579094 7.353531 6.037902 8.158783 5.563853 9.155776 5.538942 10.131675 3.026163 1.403925 0.000000 5.833519 4.268118 2.914328 3.216515 2.383454 3.615300 5.352924 6.013418 5.015495 6.740280 4.799776 7.707209 5.113202 8.661831 3.130737 2.530216 1.474915 0.000000 6.705634 3.855064 2.997353 3.758136 3.537037 4.684135 4.878333 5.281534 4.447365 6.145853 4.605353 6.953479 4.893697 8.038929 3.272578 3.116566 2.498990 1.394164 0.000000 6.579380 5.091639 4.085902 3.673807 2.909541 4.180710 5.075707 5.791287 5.101530 6.249844 4.856915 7.298473 5.509753 8.070223 3.961522 3.655352 2.477311 1.394123 2.408210 0.000000 2.692330 4.787422 2.361637 3.540898 2.736061 2.385834 8.217875 9.115536 7.335281 10.121062 6.604061 11.158436 6.031106 12.253701 3.329949 1.366092 2.389108 3.762892 4.421408 4.781499 0.000000 8.057376 4.382372 4.195784 4.581281 4.692470 5.921647 4.022707 4.145336 3.920473 4.894011 4.469950 5.605817 5.096776 6.679265 4.178299 4.459136 3.768078 2.409763 1.387201 2.775363 5.787222 0.000000 7.952527 5.494141 5.026569 4.506911 4.242059 5.533846 4.254432 4.773639 4.642168 5.022060 4.721214 6.027357 5.682859 6.717513 4.731219 4.848374 3.753613 2.410207 2.777526 1.385865 6.064565 2.402700 0.000000 8.608424 5.182517 5.074895 4.908363 4.979400 6.280646 3.649139 3.821976 4.029543 4.201784 4.528697 5.038587 5.489785 5.902349 4.827019 5.176858 4.259541 2.784961 2.406030 2.404687 6.490973 1.387693 1.388863 0.000000 1.719105 6.047592 3.595906 4.469412 2.263600 1.308615 9.030326 9.907199 8.315208 10.770500 7.589735 11.793865 7.187185 12.776273 4.483422 2.330401 2.647317 4.119299 5.013070 4.923049 1.391116 6.354990 6.284026 6.899346 0.000000 10.075925 4.822380 5.885021 4.853769 6.836898 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0.3593285 0.0873193 0.0743001 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= 707 707 707 707 707 MxSgAt= 48 MxSgA2= 48. 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= 704 RedAO= T EigKep= 1.92D-06 NBF= 704 NBsUse= 701 1.00D-06 EigRej= 9.90D-07 NBFU= 701 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= 707 707 707 707 707 MxSgAt= 48 MxSgA2= 48. 1 -2.04046747e+00 2.13895549e+00 -7.25981713e-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 17 16 8 8 7 7 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 1 -0.014419279 -0.005972589 0.000088488 0.004716926 -0.007661343 -0.007794394 0.000074481 -0.007549331 -0.011932002 -0.002871357 0.007284501 0.014615069 0.004578869 0.015765699 -0.000742369 -0.015510878 0.005358809 0.000054278 -0.000888782 0.001147590 0.001426411 0.000298746 -0.000867773 -0.001462777 0.000673572 -0.000389545 -0.001981843 -0.000562673 0.000804992 0.001170962 -0.000879737 0.001791750 0.002837391 0.000956739 -0.000527269 -0.001609466 0.001974727 -0.002008059 0.006284837 0.001536245 0.003131344 -0.000298467 0.006494326 -0.003885549 0.000520935 -0.006720846 0.003399918 -0.001011968 0.008871885 -0.001668844 -0.000239964 -0.001870901 -0.000535655 -0.000315957 0.000791257 -0.003058428 -0.003752845 -0.002380216 0.002270870 0.003999418 -0.000190241 -0.006068733 -0.000511672 0.003318282 -0.001119208 -0.003183378 0.000358449 0.003571091 0.002484773 0.004802209 0.002673425 -0.000258072 0.005942813 -0.004796242 0.000266705 -0.001008334 0.000505082 -0.000352479 0.001009339 -0.000129473 0.001388996 -0.000887564 0.000180530 -0.001089003 0.001409312 -0.000879693 0.000089964 0.001362212 -0.001065936 0.000188292 -0.000614827 0.000404090 -0.000630267 0.000970343 -0.000035076 0.001375833 -0.001248082 0.000855729 -0.000064172 0.001054318 0.000144664 0.001534519 -0.001715347 0.000015242 -0.000596543 0.001424395 -0.001212487 0.000129125 -0.001114774 -0.000138046 -0.001568725 0.000904808 -0.000754675 -0.001026699 -0.001955511 0.000382591 -0.000116809 -0.002130633 0.001181500 0.000099086 0.001527231 0.000756935 -0.001802175 0.000998713 -0.000177472 0.002151910 -0.000983888 -0.001587644 0.000716280 -0.001016571 -0.000371678 0.000271223 0.000553514 -0.000052137 0.000242870 0.001040229 -0.000383450 -0.000765173 0.000227565 0.001078749 0.001019710 0.001098936 0.000191232 0.000150145 0.015765699 0.003703142 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1856.59469514396 -1856.59471430738 -0.000019163419 -1856.59471420734 0.000000100048 -1856.59471446973 -0.000000262393 -1856.59471447249 -0.000000002763 -1856.59471447500 -0.000000002506 -1856.59471447505 -0.000000000051 -1856.59471447501 0.000000000042 -1856.59471447507 -0.000000000061 -1856.59471447525 -0.000000000184 -1856.59471448 10 1.850599680898e+03 -9.281254360485e+03 3.114378755795e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323543994 LenY= 11323011824 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) PT118511.800S 2023-04-27T15:06:17.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 Cl S O O N N 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 H 0.531513 0.446818 0.002179 -0.179704 -0.070397 0.049432 0.028082 -0.325211 -0.042775 -0.311882 -0.420441 -0.255026 -0.664932 -0.658267 -0.334979 -0.035998 -0.478733 1.303115 -0.868809 -0.552219 0.424021 -0.464618 -0.487528 0.086610 -0.380875 0.131902 0.143841 0.147130 0.142522 0.146984 0.137520 0.141747 0.141903 0.163506 0.168860 0.139977 0.137446 0.227664 0.232297 0.138266 0.143952 0.140072 0.173084 0.162633 0.198423 0.163018 0.161012 0.176867 -0.00000 -101.57371 -88.87714 -19.20873 -19.14683 -14.37204 -14.37179 -10.34987 -10.29185 -10.28580 -10.24970 -10.22497 -10.20756 -10.19949 -10.18493 -10.18349 -10.18106 -10.18008 -10.17974 -10.16692 -10.15668 -10.15624 -10.15383 -10.15371 -10.15347 -10.14980 -9.48834 -7.96370 -7.25302 -7.24325 -7.24262 -5.92747 -5.92310 -5.91828 -1.15076 -1.06835 -1.05076 -0.91056 -0.87684 -0.85416 -0.82953 -0.82228 -0.80158 -0.77680 -0.76243 -0.75621 -0.74499 -0.71161 -0.69085 -0.67958 -0.64219 -0.62275 -0.61345 -0.60367 -0.59009 -0.57400 -0.56929 -0.56576 -0.54008 -0.52364 -0.51051 -0.49909 -0.48192 -0.47859 -0.47548 -0.47289 -0.46072 -0.45801 -0.45097 -0.44716 -0.43589 -0.43201 -0.42829 -0.42482 -0.41954 -0.40704 -0.39449 -0.38984 -0.38067 -0.37280 -0.36947 -0.36766 -0.36251 -0.35926 -0.35347 -0.35207 -0.34158 -0.33583 -0.33397 -0.33057 -0.32094 -0.32063 -0.31779 -0.31525 -0.30778 -0.30373 -0.30136 -0.27277 -0.27083 -0.26216 -0.25655 -0.07764 -0.06536 -0.02978 -0.01873 -0.01149 -0.00154 0.00050 0.00463 0.01105 0.01316 0.01805 0.02080 0.02562 0.03153 0.03582 0.03713 0.04175 0.04739 0.04917 0.05136 0.05422 0.05715 0.06229 0.06661 0.06831 0.07097 0.07356 0.07629 0.08071 0.08263 0.08288 0.08685 0.09189 0.09316 0.09508 0.09753 0.10181 0.10574 0.10713 0.11053 0.11527 0.11766 0.11873 0.12195 0.12332 0.12437 0.12904 0.13097 0.13219 0.13745 0.13817 0.14373 0.14550 0.15025 0.15213 0.15680 0.15812 0.15935 0.16118 0.16415 0.16560 0.17007 0.17527 0.17610 0.17711 0.18121 0.18224 0.18507 0.18835 0.19088 0.19560 0.19617 0.19814 0.19927 0.20385 0.20509 0.20634 0.20858 0.21259 0.21456 0.21652 0.21817 0.21918 0.22198 0.22422 0.22713 0.22941 0.23205 0.23319 0.23683 0.23840 0.24031 0.24165 0.24433 0.24774 0.24966 0.25087 0.25501 0.25533 0.25633 0.25871 0.26257 0.26484 0.26618 0.27040 0.27138 0.27462 0.27672 0.28164 0.28432 0.28590 0.29110 0.29569 0.29586 0.29875 0.29961 0.30229 0.30892 0.31001 0.31180 0.31653 0.31874 0.32211 0.32643 0.32842 0.33393 0.33455 0.34095 0.34324 0.35028 0.35245 0.35345 0.35653 0.36003 0.36254 0.36857 0.37026 0.37128 0.37585 0.37837 0.38535 0.38954 0.39227 0.39936 0.40035 0.41323 0.41947 0.42672 0.43089 0.43363 0.44253 0.44674 0.44893 0.45476 0.46220 0.46394 0.46965 0.47554 0.48512 0.48921 0.50106 0.50269 0.50973 0.51302 0.52168 0.53551 0.54482 0.54595 0.54948 0.55331 0.55540 0.56266 0.56418 0.57424 0.57722 0.58096 0.58512 0.59266 0.60026 0.60373 0.60943 0.61239 0.62125 0.63027 0.63420 0.63911 0.64447 0.64766 0.65362 0.65456 0.65700 0.66106 0.66243 0.66911 0.67631 0.67745 0.68253 0.68613 0.69141 0.69632 0.69845 0.70428 0.70560 0.70860 0.71275 0.71409 0.72461 0.72600 0.73088 0.73609 0.74155 0.74674 0.75049 0.75210 0.75347 0.76145 0.76555 0.77372 0.77499 0.77865 0.78383 0.78568 0.79602 0.80247 0.80592 0.81076 0.81731 0.82300 0.82758 0.83068 0.83535 0.84371 0.84949 0.85108 0.85342 0.86074 0.86780 0.87295 0.87611 0.88126 0.88687 0.88882 0.89722 0.89963 0.90336 0.91259 0.91660 0.92341 0.92611 0.93452 0.93758 0.94692 0.95348 0.95920 0.96784 0.97043 0.98151 0.98780 0.99217 1.00003 1.00409 1.01675 1.01790 1.02980 1.03584 1.04309 1.04640 1.05249 1.05822 1.06619 1.07645 1.08295 1.08696 1.09788 1.10876 1.11638 1.12290 1.12615 1.12871 1.13971 1.16146 1.17019 1.17249 1.17432 1.19484 1.20704 1.21765 1.23227 1.24553 1.25454 1.25813 1.26278 1.27177 1.28021 1.30170 1.30562 1.31057 1.31374 1.33141 1.34238 1.34982 1.35356 1.36271 1.37530 1.39213 1.42115 1.43063 1.45101 1.47015 1.48064 1.48431 1.50114 1.50577 1.50723 1.51695 1.53111 1.53318 1.54066 1.54392 1.55340 1.56045 1.56483 1.57130 1.57560 1.58511 1.58880 1.59487 1.60165 1.60453 1.61053 1.61606 1.61931 1.62390 1.62435 1.63149 1.64026 1.64597 1.65168 1.65959 1.66772 1.67100 1.67469 1.68064 1.68968 1.69436 1.69675 1.70398 1.70818 1.72024 1.73149 1.73830 1.74515 1.75130 1.75976 1.76264 1.76877 1.77489 1.77848 1.78882 1.79175 1.79788 1.80381 1.81196 1.81558 1.81990 1.82243 1.83663 1.84345 1.85612 1.86197 1.86469 1.87578 1.88457 1.89791 1.90559 1.91391 1.92968 1.93125 1.93790 1.95290 1.95489 1.96709 1.97592 1.98242 1.98890 1.99241 1.99837 2.00302 2.01763 2.03442 2.04085 2.05214 2.06622 2.07114 2.07507 2.08060 2.09256 2.09906 2.10422 2.10972 2.13225 2.14233 2.15856 2.16576 2.17102 2.19112 2.20922 2.22916 2.23276 2.23910 2.25624 2.26431 2.26515 2.27803 2.28917 2.29244 2.31922 2.33422 2.34643 2.34876 2.35726 2.37167 2.38615 2.38978 2.40254 2.42650 2.43418 2.43670 2.44174 2.44428 2.45750 2.46699 2.47006 2.47929 2.49040 2.51145 2.51794 2.52729 2.53349 2.55112 2.56642 2.57136 2.57815 2.58567 2.58996 2.60734 2.61028 2.61897 2.63839 2.64257 2.64714 2.65060 2.65664 2.66301 2.67621 2.68023 2.68532 2.69251 2.69658 2.71885 2.72518 2.72874 2.73051 2.73633 2.74415 2.75319 2.75398 2.75869 2.77321 2.77973 2.79057 2.79736 2.81061 2.81874 2.82213 2.82415 2.82769 2.83768 2.84817 2.85043 2.87043 2.87819 2.88972 2.90039 2.90984 2.91548 2.93013 2.94044 2.94405 2.95540 2.95791 2.96398 2.96569 2.97400 2.98851 3.01273 3.01550 3.03123 3.04067 3.04208 3.04991 3.07164 3.09281 3.10441 3.12849 3.15102 3.17216 3.17993 3.19289 3.21035 3.22021 3.25696 3.27099 3.28393 3.30069 3.35113 3.36432 3.38595 3.41311 3.44290 3.45894 3.51889 3.52432 3.52862 3.57400 3.58383 3.59773 3.64615 3.69857 3.73284 3.77134 3.78532 3.80235 3.81856 3.81965 3.82153 3.83940 3.86222 3.86867 3.88452 3.89659 3.98856 4.01202 4.02340 4.03399 4.04454 4.06564 4.06963 4.08336 4.12407 4.15341 4.17381 4.19145 4.19584 4.28351 4.36208 4.41013 4.42250 4.56250 4.57755 4.84638 5.10652 5.14324 5.21391 5.33425 5.54796 5.63630 5.90320 7.98610 9.76982 17.36546 17.48383 17.52498 23.57236 23.71462 23.77915 23.84912 23.88501 23.88620 23.90428 23.90738 23.92020 23.92470 23.94019 23.94206 23.96645 23.98062 24.01425 24.07679 24.09864 24.10312 24.19177 25.80789 26.04299 26.55780 35.53405 35.59913 49.92342 49.97122 189.16509 215.76095 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 Cl S O O N N 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 H 0.539485 0.392255 -0.021898 -0.174001 -0.045115 0.029429 0.009985 -0.252986 -0.078226 -0.384405 -0.419535 -0.223245 -0.607074 -0.665510 -0.317308 0.076396 -0.799328 1.115710 -0.643086 -0.274912 0.450301 -0.451854 -0.511417 -0.025982 -0.390473 0.135314 0.144248 0.144594 0.141064 0.147295 0.134470 0.142545 0.143598 0.164270 0.168893 0.140548 0.136916 0.225635 0.231216 0.139455 0.145005 0.141107 0.171672 0.163582 0.201162 0.162511 0.161893 0.185802 -0.00000 -2.14237231e+00 2.17167460e+00 -6.72814544e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.4454 5.5198 -1.7101 7.9401 -173.4794 -168.3002 -165.3069 15.4000 -8.4459 1.5865 -4.4506 0.7286 3.7220 15.4000 -8.4459 1.5865 -46.2148 104.3650 -1.7945 -55.6963 109.3106 -32.7951 4.6462 -3.4575 15.2693 4.0256 -15492.5939 -3394.0672 -734.3008 341.8682 -120.5743 48.5650 34.1013 -4.5261 -8.1336 -3256.3791 -2647.0946 -688.0502 55.5689 -40.6330 -7.9941 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1856.5947145 2.444E-9 3.696E-6 -11.4998182,8.0311621,3.4686561,8.6482882,0.9600833,1.1220676 C01 [X(C19H23Cl1N2O2S1)] 2.7832858 -1.3876086 0.2940602 0.000009663 -0.000000784 -0.000000961 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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;1;5;6;3;4;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0S0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.3642,-1.5692,-.6145;.9781,-2.8532,.277;-1.2893,-2.0028,-.5333;-.83,-1.4052,1.6136;-3.4263,.9541,-.6433;-4.6369,.3948,-.6314;3.908,.7584,1.3082;4.8237,1.3004,.208;3.3925,-.6552,1.0259;5.3046,2.7303,.4682;2.365,-1.1187,2.0601;6.188,3.2917,-.6501;1.8586,-2.5473,1.8712;6.6622,4.7212,-.3792;-.5055,-1.9615,.5995;-2.4154,-1.1983,-.5562;-2.3169,.2095,-.6195;-1.0245,.9326,-.646;.0214,.5104,-1.478;-.8496,2.0674,.157;-3.6503,-1.7933,-.5554;1.2208,1.2174,-1.5077;.3548,2.7645,.1303;1.3917,2.3427,-.7027;-4.7376,-.9185,-.6046;3.0508,1.4324,1.4246;4.4412,.7692,2.2677;4.2888,1.2685,-.7498;5.6927,.6387,.0958;4.2346,-1.3588,1.0008;2.9383,-.675,.0292;5.8578,2.7614,1.4163;4.4334,3.3856,.6018;2.8106,-1.0798,3.0623;1.5159,-.4298,2.0714;7.0578,2.6369,-.7861;5.6319,3.2638,-1.5958;2.6842,-3.2633,1.8431;1.1798,-2.8443,2.6716;5.8128,5.4045,-.2703;7.2894,5.0978,-1.1935;7.2492,4.7736,.5443;-.1062,-.3589,-2.1113;-1.6542,2.3904,.8068;-3.7631,-2.8677,-.5019;2.0208,.8875,-2.1604;.486,3.6347,.7638;2.3302,2.8845,-.7198; Gaussian 16 GINC-VELLON APULGAR Optimization pyridate CONF6 octanol EM64L-G16RevC.01 138 C1[X(C19H23ClN2O2S)] 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 0 355.7334999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;3;4;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0S0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.3642,-1.5692,-.6145;.9781,-2.8532,.277;-1.2893,-2.0028,-.5333;-.83,-1.4052,1.6136;-3.4263,.9541,-.6433;-4.6369,.3948,-.6314;3.908,.7584,1.3082;4.8237,1.3004,.208;3.3925,-.6552,1.0259;5.3046,2.7303,.4682;2.365,-1.1187,2.0601;6.188,3.2917,-.6501;1.8586,-2.5473,1.8712;6.6622,4.7212,-.3792;-.5055,-1.9615,.5995;-2.4154,-1.1983,-.5562;-2.3169,.2095,-.6195;-1.0245,.9326,-.646;.0214,.5104,-1.478;-.8496,2.0674,.157;-3.6503,-1.7933,-.5554;1.2208,1.2174,-1.5077;.3548,2.7645,.1303;1.3917,2.3427,-.7027;-4.7376,-.9185,-.6046;3.0508,1.4324,1.4246;4.4412,.7692,2.2677;4.2888,1.2685,-.7498;5.6927,.6387,.0958;4.2346,-1.3588,1.0008;2.9383,-.675,.0292;5.8578,2.7614,1.4163;4.4334,3.3856,.6018;2.8106,-1.0798,3.0623;1.5159,-.4298,2.0714;7.0578,2.6369,-.7861;5.6319,3.2638,-1.5958;2.6842,-3.2633,1.8431;1.1798,-2.8443,2.6716;5.8128,5.4045,-.2703;7.2894,5.0978,-1.1935;7.2492,4.7736,.5443;-.1062,-.3589,-2.1113;-1.6542,2.3904,.8068;-3.7631,-2.8677,-.5019;2.0208,.8875,-2.1604;.486,3.6347,.7638;2.3302,2.8845,-.7198; Optimization pyridate CONF6 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 35 32 16 16 14 14 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 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/6_herbicides/pyridate/gaussian/octanol/CONF6/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 1 2 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 16 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 13 15 15 16 15 6 17 25 8 9 26 27 10 28 29 11 30 31 12 32 33 13 34 35 14 36 37 38 39 40 41 42 17 21 18 19 20 22 43 23 44 25 45 24 46 24 47 48 1.7519 1.8466 1.7607 1.3781 1.3842 1.2014 1.3336 1.3363 1.3174 1.5306 1.531 1.0967 1.0977 1.5309 1.0975 1.098 1.5297 1.0977 1.0954 1.5317 1.0981 1.0983 1.5273 1.0975 1.0935 1.5302 1.0972 1.0974 1.0932 1.0907 1.0956 1.0947 1.0955 1.4126 1.3707 1.4812 1.4016 1.4011 1.3927 1.0831 1.3918 1.0835 1.3965 1.0816 1.3941 1.0839 1.3954 1.0843 1.0838 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A83 A84 A85 13 15 6 5 8 8 8 9 9 26 7 7 7 10 10 28 7 7 7 11 11 30 8 8 8 12 12 32 9 9 9 13 13 34 10 10 10 14 14 36 2 2 2 11 11 38 12 12 12 40 40 41 2 2 3 3 3 17 5 5 16 17 17 19 18 18 22 18 18 23 16 16 25 19 19 24 20 20 24 22 22 23 1 1 6 2 3 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 24 24 24 25 25 25 15 16 17 25 9 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 12 32 33 32 33 33 13 34 35 34 35 35 14 36 37 36 37 37 11 38 39 38 39 39 40 41 42 41 42 42 3 4 4 17 21 21 16 18 18 19 20 20 22 43 43 23 44 44 25 45 45 24 46 46 24 47 47 23 48 48 6 21 21 99.1952 117.3144 121.3144 119.1891 113.32 109.0461 109.5214 108.8973 109.5018 106.3115 113.3603 108.9931 109.4875 109.1777 109.3685 106.203 112.4127 109.7385 108.9081 109.6674 109.3417 106.5988 113.5412 109.3542 109.1928 109.2393 109.1249 106.1215 114.9902 109.5073 109.7357 106.305 109.4553 106.4649 113.0699 109.2031 109.1259 109.5001 109.4738 106.2382 114.8209 103.2619 106.9559 111.4297 111.7336 108.0914 111.0997 111.5488 111.0985 107.6749 107.5635 107.6698 108.2732 128.0772 123.6476 121.5492 118.7237 119.7005 119.8818 116.8717 123.2423 120.9757 119.6123 119.4052 120.1643 120.0637 119.7657 120.1807 119.4981 120.3171 115.4346 121.6801 122.8762 120.2007 119.6051 120.1942 120.2022 119.6996 120.0975 119.8444 120.0416 120.1129 116.1792 119.3688 124.4484 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 15 15 15 13 13 16 16 15 15 17 6 6 5 5 9 9 9 26 26 26 27 27 27 8 8 8 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 9 9 9 34 34 34 35 35 35 10 10 10 36 36 36 37 37 37 3 3 21 21 3 3 17 17 5 5 16 16 17 17 20 20 17 17 19 19 18 18 43 43 18 18 44 44 16 16 45 45 19 19 46 46 20 20 47 47 2 2 2 2 2 3 3 3 3 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 13 13 13 15 15 15 15 16 16 6 17 17 25 25 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 21 21 21 21 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 24 24 24 24 24 24 24 24 11 38 39 3 4 2 4 17 21 25 16 18 1 21 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 12 32 33 12 32 33 12 32 33 13 34 35 13 34 35 13 34 35 14 36 37 14 36 37 14 36 37 2 38 39 2 38 39 2 38 39 40 41 42 40 41 42 40 41 42 5 18 5 18 25 45 25 45 19 20 19 20 22 43 22 43 23 44 23 44 24 46 24 46 24 47 24 47 1 6 1 6 23 48 23 48 22 48 22 48 -71.5187 166.9757 53.0596 176.4901 -4.0039 -170.8552 9.6119 68.8844 -112.9975 -0.4439 -1.1675 179.5497 -179.1335 1.5715 178.1977 56.3882 -59.387 56.7357 -65.0738 179.151 -59.2179 178.9726 63.1974 -173.9139 63.7577 -52.5836 -52.3684 -174.6968 68.9619 63.4908 -58.8376 -175.1788 -178.3026 59.4221 -56.2932 -56.5963 -178.8715 65.4131 59.2161 -63.0592 -178.7745 -177.3186 -57.7324 58.7898 -54.95 64.6362 -178.8416 61.5993 -178.8145 -62.2923 179.9875 -57.8348 57.8992 -57.6735 64.5042 -179.7619 57.9404 -179.8819 -64.1479 -61.6597 55.28 176.3165 176.9948 -66.0654 54.971 62.3801 179.3198 -59.6438 -59.7699 -179.9199 59.9374 178.2187 58.0687 -62.074 62.1235 -58.0265 -178.1692 179.836 -0.929 1.7359 -179.0291 -178.8487 2.2195 -0.6949 -179.6268 -135.3597 43.6825 45.3838 -135.574 178.8138 -0.2736 -0.2304 -179.3177 -179.2914 1.4414 -0.2341 -179.5013 0.4985 -179.517 179.5885 -0.427 0.4325 -179.2664 179.6937 -0.0053 179.7673 -0.9586 -1.3151 177.959 -0.3006 179.3204 179.715 -0.664 -0.1652 -179.7859 179.5326 -0.0881 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00213 0.00245 0.00253 0.00291 0.00298 0.00359 0.00429 0.00679 0.00872 0.01283 0.01510 0.01671 0.01729 0.01788 0.02016 0.02259 0.02412 0.02418 0.02553 0.02632 0.02773 0.02853 0.02872 0.03049 0.03170 0.03204 0.03358 0.03468 0.03664 0.03778 0.03801 0.03811 0.03836 0.03879 0.03935 0.03963 0.04010 0.04184 0.04249 0.04510 0.04552 0.05062 0.05436 0.06895 0.07054 0.07235 0.07282 0.07355 0.07454 0.08106 0.08911 0.09611 0.10173 0.10631 0.10862 0.10994 0.11504 0.12008 0.12032 0.12190 0.12236 0.12794 0.13138 0.13562 0.13651 0.13924 0.14037 0.15164 0.15702 0.16027 0.16255 0.17190 0.17915 0.18063 0.18754 0.19242 0.19343 0.19406 0.19660 0.20097 0.20326 0.20442 0.20821 0.22120 0.22590 0.23128 0.24656 0.25642 0.26741 0.27241 0.27493 0.27885 0.28216 0.28439 0.28652 0.29369 0.30599 0.31145 0.31678 0.31762 0.31878 0.31967 0.32045 0.32176 0.32352 0.32586 0.32682 0.32792 0.32888 0.33034 0.33177 0.33229 0.33416 0.33535 0.33769 0.33973 0.34165 0.35410 0.35644 0.35725 0.35855 0.36060 0.36180 0.36548 0.38182 0.40938 0.41419 0.41850 0.42983 0.45984 0.46194 0.46825 0.49068 0.50401 0.50765 0.54086 0.84468 1.10682 Angle between quadratic step and forces= 75.60 degrees. 1 2 0.00045310 0.00000013 0.00000003 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 3.31062 3.48965 3.32722 2.60426 2.61583 2.27031 2.52013 2.52523 2.48957 2.89239 2.89309 2.07239 2.07440 2.89306 2.07395 2.07484 2.89080 2.07437 2.07004 2.89449 2.07506 2.07541 2.88626 2.07394 2.06640 2.89170 2.07347 2.07373 2.06588 2.06109 2.07029 2.06864 2.07024 2.66949 2.59028 2.79899 2.64856 2.64778 2.63174 2.04684 2.63014 2.04752 2.63894 2.04391 2.63438 2.04823 2.63697 2.04905 2.04813 1.73128 2.04752 2.11734 2.08024 1.97781 1.90321 1.91151 1.90062 1.91117 1.85549 1.97851 1.90229 1.91092 1.90551 1.90884 1.85359 1.96197 1.91530 1.90081 1.91406 1.90837 1.86050 1.98167 1.90859 1.90577 1.90658 1.90459 1.85217 2.00696 1.91126 1.91525 1.85537 1.91036 1.85816 1.97344 1.90595 1.90461 1.91114 1.91068 1.85421 2.00400 1.80226 1.86673 1.94481 1.95012 1.88655 1.93906 1.94689 1.93903 1.87928 1.87734 1.87919 1.88972 2.23537 2.15806 2.12143 2.07212 2.08917 2.09233 2.03980 2.15098 2.11142 2.08763 2.08401 2.09726 2.09551 2.09031 2.09755 2.08564 2.09993 2.01471 2.12372 2.14459 2.09790 2.08750 2.09778 2.09792 2.08915 2.09610 2.09168 2.09512 2.09637 2.02771 2.08338 2.17203 -1.24824 2.91428 0.92606 3.08033 -0.06988 -2.98199 0.16776 1.20226 -1.97218 -0.00775 -0.02038 3.13373 -3.12647 0.02743 3.11014 0.98416 -1.03650 0.99022 -1.13575 3.12677 -1.03355 3.12366 1.10300 -3.03537 1.11278 -0.91776 -0.91400 -3.04903 1.20361 1.10812 -1.02691 -3.05745 -3.11197 1.03711 -0.98250 -0.98779 -3.12190 1.14167 1.03352 -1.10059 -3.12020 -3.09479 -1.00762 1.02608 -0.95906 1.12811 -3.12137 1.07511 -3.12090 -1.08720 3.14138 -1.00941 1.01053 -1.00659 1.12581 -3.13744 1.01125 -3.13953 -1.11959 -1.07616 0.96482 3.07730 3.08914 -1.15306 0.95942 1.08874 3.12972 -1.04098 -1.04318 -3.14019 1.04611 3.11050 1.01349 -1.08340 1.08426 -1.01275 -3.10964 3.13873 -0.01621 0.03030 -3.12465 -3.12150 0.03874 -0.01213 -3.13508 -2.36247 0.76240 0.79210 -2.36621 3.12089 -0.00477 -0.00402 -3.12968 -3.12923 0.02516 -0.00409 -3.13289 0.00870 -3.13316 3.13441 -0.00745 0.00755 -3.12879 3.13625 -0.00009 3.13753 -0.01673 -0.02295 3.10597 -0.00525 3.12973 3.13662 -0.01159 -0.00288 -3.13786 3.13344 -0.00154 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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-3.12964 -3.12933 0.02505 -0.00410 -3.13291 0.00864 -3.13317 3.13436 -0.00745 0.00753 -3.12881 3.13624 -0.00011 3.13750 -0.01669 -0.02293 3.10606 -0.00522 3.12976 3.13659 -0.01161 -0.00287 -3.13785 3.13345 -0.00152 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.001820 0.000453 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.029674e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 729 A 704 A 704 1115 729 100 100 2459.7399878272 48 48 48 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 -0.0560972650 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 7.506849 0.000000 5.094032 2.553593 0.000000 5.968112 2.674409 2.275372 0.000000 3.872885 5.894160 3.649996 4.171347 0.000000 2.615582 6.550026 4.118826 4.772024 1.333598 0.000000 10.706625 4.763485 6.166617 5.217553 7.591957 8.769766 0.000000 11.579284 5.660851 6.987811 6.423408 8.301013 9.540817 1.530589 0.000000 9.935695 3.349727 5.115245 4.328631 7.202156 8.265544 1.530956 2.557688 0.000000 12.482747 7.066162 8.178358 7.486516 8.978792 10.271166 2.558266 1.530939 3.928032 0.000000 9.140824 2.847952 4.567376 3.238736 6.718889 7.652519 2.543584 3.915046 1.529744 5.098128 0.000000 13.460520 8.109359 9.162703 8.742823 9.894324 11.205753 3.930783 2.561846 5.118814 1.531700 6.435256 0.000000 8.645778 1.846642 3.998390 2.932483 6.819976 7.557124 3.929924 5.134420 2.578183 6.457277 1.527345 7.693767 0.000000 14.467539 9.492620 10.414497 9.881102 10.772045 12.101609 5.112402 3.927687 6.447572 2.554325 7.649888 1.530224 8.998273 0.000000 5.996006 1.760687 1.378117 1.201397 4.310040 4.912830 5.232484 6.260463 4.133044 7.469132 3.329147 8.600000 2.747586 9.848423 0.000000 3.966532 3.866427 1.384236 2.695232 2.379532 2.734647 6.876795 7.696282 6.043966 8.722548 5.450106 9.705024 5.096995 10.838562 2.359247 0.000000 4.420855 4.587057 2.440886 3.131271 1.336295 2.327355 6.539647 7.270737 6.004343 8.100973 5.555613 9.046215 5.589137 10.051724 3.079064 1.412636 0.000000 5.896748 4.381180 2.949514 3.257100 2.401826 3.652158 5.308395 5.921715 4.982592 6.673197 4.797891 7.588512 5.172834 8.573794 3.193207 2.546242 1.481163 0.000000 6.770917 3.912710 2.987760 3.735263 3.574882 4.735924 4.788559 5.150663 4.358029 6.052159 4.545851 6.815273 4.893047 7.939656 3.271677 3.115676 2.508998 1.401559 0.000000 6.650637 5.250460 4.151747 3.765778 2.918753 4.214578 5.066897 5.725151 5.114965 6.197624 4.909899 7.188684 5.618574 7.984753 4.067774 3.691259 2.491585 1.401143 2.419904 0.000000 2.723774 4.820622 2.370379 3.578996 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6.191565 7.032640 4.831729 4.884373 6.187649 6.255555 3.785506 3.844504 7.408293 7.326723 2.434233 2.510515 8.749220 8.679857 1.767835 0.000000 14.036724 9.584517 10.265357 9.697817 10.261840 11.594079 5.263691 4.248655 6.652719 2.820441 7.737638 2.179180 9.135231 1.095551 9.743486 10.553795 9.654146 8.178525 7.677980 7.463643 11.892843 6.336320 6.076180 5.395148 12.304605 5.126320 5.459747 4.433793 4.781350 7.060397 6.731472 3.135705 2.596052 7.884530 7.614926 3.078292 2.524354 9.454343 9.907675 0.000000 15.205428 10.257341 11.155687 10.774677 11.502137 12.832397 6.043437 4.739672 7.294479 3.507941 8.572128 2.184128 9.865758 1.094677 10.668144 11.585836 10.793848 9.315087 8.599418 8.789227 12.944956 7.209989 7.435461 6.527974 13.460783 6.185131 6.231282 4.885043 4.908696 7.472267 7.331596 3.784097 3.783092 8.736965 8.634156 2.505163 2.504565 10.016780 10.739785 1.768273 0.000000 15.063099 9.877503 10.953834 10.227109 11.400158 12.721386 5.279112 4.249615 6.676710 2.821701 7.802098 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5.884665 6.428640 6.374344 5.685763 5.789503 4.637018 3.401547 3.873324 2.146695 6.950710 3.397510 1.084310 2.154175 7.063276 3.444570 5.110459 4.727724 6.044186 6.248543 5.012721 5.481282 3.958607 5.737015 4.392182 6.825415 5.673274 7.319798 6.789602 5.707591 7.229015 6.861931 4.956440 2.475980 7.870027 4.295780 0.000000 9.769306 5.978550 6.084575 5.816629 6.072033 7.399104 3.335038 3.096427 4.087243 3.206570 4.873914 3.879778 6.036549 4.717513 5.767654 6.262393 5.363014 3.882003 3.397381 3.398165 7.594450 2.151945 2.153934 1.083822 8.026874 2.688175 4.225600 2.539383 4.124926 4.959158 3.687965 4.125696 2.533971 5.500045 4.408974 4.734479 3.436926 6.670000 6.756041 4.322104 5.451304 5.418704 4.288706 4.295366 8.382339 2.481786 2.482938 0.000000 C19H23ClN2O2S 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 0 355.7334999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;3;4;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0S0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.7587,-.7639,.0921;.2756,2.9084,-.8223;2.1552,1.1814,-.8943;1.3782,1.5642,1.2098;3.1367,-2.1144,.3292;4.4626,-1.9821,.3836;-3.7853,.9757,.7474;-4.7584,.3783,-.2719;-2.7944,1.9665,.1309;-5.7211,-.6454,.3355;-1.7397,2.4371,1.134;-6.6694,-1.2762,-.6887;-.7583,3.4774,.598;-7.6264,-2.2976,-.0702;1.3336,1.7889,.0305;2.9315,.1226,-.4556;2.3553,-1.1133,-.0867;.897,-1.3708,-.1178;.119,-.9812,-1.2165;.2875,-2.0313,.9572;4.2931,.2751,-.4183;-1.2466,-1.2538,-1.2389;-1.0794,-2.2924,.9337;-1.8491,-1.9062,-.1643;5.0105,-.8434,.0111;-3.2245,.1635,1.2254;-4.3506,1.4721,1.5468;-4.1844,-.0995,-1.0761;-5.3348,1.1847,-.7442;-3.3368,2.8331,-.2688;-2.2977,1.4885,-.7204;-6.3113,-.1649,1.1271;-5.1418,-1.439,.8261;-2.2355,2.8976,1.9981;-1.1848,1.5764,1.5174;-7.2474,-.4841,-1.1811;-6.0778,-1.7594,-1.4765;-1.2807,4.3489,.1947;-.0723,3.8224,1.3727;-7.0757,-3.1183,.4023;-8.2909,-2.7333,-.8232;-8.2541,-1.8345,.6991;.5811,-.4799,-2.0582;.886,-2.3259,1.8109;4.7677,1.2089,-.6882;-1.8382,-.9554,-2.0966;-1.5452,-2.7934,1.775;-2.914,-2.1072,-.1796; 0.3593285 0.0873193 0.0743001 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= 704 RedAO= T EigKep= 1.92D-06 NBF= 704 NBsUse= 701 1.00D-06 EigRej= 9.90D-07 NBFU= 701 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= 707 707 707 707 707 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1856.59471447518 -1856.59471448 1 1.850599680978e+03 -9.281254359989e+03 3.114378755219e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323543994 LenY= 11323011824 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= 48. Will process 49 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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. 14921 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 144 IRICut= 360 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 6.01D-14 1.00D-09 XBig12= 3.73D+02 9.75D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 6.01D-14 1.00D-09 XBig12= 5.64D+01 1.64D+00. 144 vectors produced by pass 2 Test12= 6.01D-14 1.00D-09 XBig12= 5.38D-01 7.47D-02. 144 vectors produced by pass 3 Test12= 6.01D-14 1.00D-09 XBig12= 5.36D-03 5.85D-03. 144 vectors produced by pass 4 Test12= 6.01D-14 1.00D-09 XBig12= 1.92D-05 3.76D-04. 121 vectors produced by pass 5 Test12= 6.01D-14 1.00D-09 XBig12= 4.69D-08 2.03D-05. 45 vectors produced by pass 6 Test12= 6.01D-14 1.00D-09 XBig12= 7.23D-11 5.79D-07. 3 vectors produced by pass 7 Test12= 6.01D-14 1.00D-09 XBig12= 9.55D-14 2.02D-08. 1 vectors produced by pass 8 Test12= 6.01D-14 1.00D-09 XBig12= 1.35D-16 1.16D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 890 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 378.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 489.457 0.228 337.640 5.963 -33.260 308.331 505.517 -4.398 378.490 10.696 -52.978 378.241 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT52552.900S 2023-04-27T16:56:50.000 -101.57371 -88.87714 -19.20873 -19.14683 -14.37204 -14.37179 -10.34987 -10.29185 -10.28580 -10.24970 -10.22497 -10.20756 -10.19949 -10.18493 -10.18349 -10.18106 -10.18008 -10.17974 -10.16692 -10.15668 -10.15624 -10.15383 -10.15371 -10.15347 -10.14980 -9.48834 -7.96370 -7.25302 -7.24325 -7.24262 -5.92747 -5.92310 -5.91828 -1.15076 -1.06835 -1.05076 -0.91056 -0.87684 -0.85416 -0.82953 -0.82228 -0.80158 -0.77680 -0.76243 -0.75621 -0.74499 -0.71161 -0.69085 -0.67958 -0.64219 -0.62275 -0.61345 -0.60367 -0.59009 -0.57400 -0.56929 -0.56576 -0.54008 -0.52364 -0.51051 -0.49909 -0.48192 -0.47859 -0.47548 -0.47289 -0.46072 -0.45801 -0.45097 -0.44716 -0.43589 -0.43201 -0.42829 -0.42482 -0.41954 -0.40704 -0.39449 -0.38984 -0.38067 -0.37280 -0.36947 -0.36766 -0.36251 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0.83068 0.83535 0.84371 0.84949 0.85108 0.85342 0.86074 0.86780 0.87295 0.87611 0.88126 0.88687 0.88882 0.89722 0.89963 0.90336 0.91259 0.91660 0.92341 0.92611 0.93452 0.93758 0.94692 0.95348 0.95920 0.96784 0.97043 0.98151 0.98780 0.99217 1.00003 1.00409 1.01675 1.01790 1.02980 1.03584 1.04309 1.04640 1.05249 1.05822 1.06619 1.07645 1.08295 1.08696 1.09788 1.10876 1.11638 1.12290 1.12615 1.12871 1.13971 1.16146 1.17019 1.17249 1.17432 1.19484 1.20704 1.21765 1.23227 1.24553 1.25454 1.25813 1.26278 1.27177 1.28021 1.30170 1.30562 1.31057 1.31374 1.33141 1.34238 1.34982 1.35356 1.36271 1.37530 1.39213 1.42115 1.43063 1.45101 1.47015 1.48064 1.48431 1.50114 1.50577 1.50723 1.51695 1.53111 1.53318 1.54066 1.54392 1.55340 1.56045 1.56483 1.57130 1.57560 1.58511 1.58880 1.59487 1.60165 1.60453 1.61053 1.61606 1.61931 1.62390 1.62435 1.63149 1.64026 1.64597 1.65168 1.65959 1.66772 1.67100 1.67469 1.68064 1.68968 1.69436 1.69675 1.70398 1.70818 1.72024 1.73149 1.73830 1.74515 1.75130 1.75976 1.76264 1.76877 1.77489 1.77848 1.78882 1.79175 1.79788 1.80381 1.81196 1.81558 1.81990 1.82243 1.83663 1.84345 1.85612 1.86197 1.86469 1.87578 1.88457 1.89791 1.90559 1.91391 1.92968 1.93125 1.93790 1.95290 1.95489 1.96709 1.97592 1.98242 1.98890 1.99241 1.99837 2.00302 2.01763 2.03442 2.04085 2.05214 2.06622 2.07114 2.07507 2.08060 2.09256 2.09906 2.10422 2.10972 2.13225 2.14233 2.15856 2.16576 2.17102 2.19112 2.20922 2.22916 2.23276 2.23910 2.25624 2.26431 2.26515 2.27803 2.28917 2.29244 2.31922 2.33422 2.34643 2.34876 2.35726 2.37167 2.38615 2.38978 2.40254 2.42650 2.43418 2.43670 2.44174 2.44428 2.45750 2.46699 2.47006 2.47929 2.49040 2.51145 2.51794 2.52729 2.53349 2.55112 2.56642 2.57136 2.57815 2.58567 2.58996 2.60734 2.61028 2.61897 2.63839 2.64257 2.64714 2.65060 2.65664 2.66301 2.67621 2.68023 2.68532 2.69251 2.69658 2.71885 2.72518 2.72874 2.73051 2.73633 2.74415 2.75319 2.75398 2.75869 2.77321 2.77973 2.79057 2.79736 2.81061 2.81874 2.82213 2.82415 2.82769 2.83768 2.84817 2.85043 2.87043 2.87819 2.88972 2.90039 2.90984 2.91548 2.93013 2.94044 2.94405 2.95540 2.95791 2.96398 2.96569 2.97400 2.98851 3.01273 3.01550 3.03123 3.04067 3.04208 3.04991 3.07164 3.09281 3.10441 3.12849 3.15102 3.17216 3.17993 3.19289 3.21035 3.22021 3.25696 3.27099 3.28393 3.30069 3.35113 3.36432 3.38595 3.41311 3.44290 3.45894 3.51889 3.52432 3.52862 3.57400 3.58383 3.59773 3.64615 3.69857 3.73284 3.77134 3.78532 3.80235 3.81856 3.81965 3.82153 3.83940 3.86222 3.86867 3.88452 3.89659 3.98856 4.01202 4.02340 4.03399 4.04454 4.06564 4.06963 4.08336 4.12407 4.15341 4.17381 4.19145 4.19584 4.28351 4.36208 4.41013 4.42250 4.56250 4.57755 4.84638 5.10652 5.14324 5.21391 5.33425 5.54796 5.63630 5.90320 7.98610 9.76982 17.36546 17.48383 17.52498 23.57236 23.71462 23.77915 23.84912 23.88501 23.88620 23.90428 23.90738 23.92020 23.92470 23.94019 23.94206 23.96645 23.98062 24.01425 24.07679 24.09864 24.10312 24.19177 25.80789 26.04299 26.55780 35.53405 35.59913 49.92342 49.97122 189.16509 215.76095 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 Cl S O O N N 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 H 0.539485 0.392255 -0.021898 -0.174001 -0.045115 0.029429 0.009985 -0.252986 -0.078226 -0.384405 -0.419535 -0.223245 -0.607074 -0.665510 -0.317307 0.076396 -0.799328 1.115710 -0.643085 -0.274912 0.450301 -0.451854 -0.511417 -0.025982 -0.390473 0.135314 0.144248 0.144594 0.141064 0.147295 0.134470 0.142545 0.143598 0.164270 0.168893 0.140548 0.136916 0.225635 0.231216 0.139455 0.145005 0.141107 0.171672 0.163582 0.201162 0.162511 0.161893 0.185802 -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 Cl S O O N N C C C C C C C C C C C C C C C C C C C 0.539485 0.392255 -0.021898 -0.174001 -0.045115 0.029429 0.289547 0.032672 0.203539 -0.098262 -0.086372 0.054219 -0.150223 -0.239944 -0.317307 0.076396 -0.799328 1.115710 -0.471414 -0.111330 0.651463 -0.289344 -0.349524 0.159820 -0.390473 0.00000 -2.14237235e+00 2.17167481e+00 -6.72814645e-01 4.89457371e+02 2.28119420e-01 3.37640335e+02 5.96275208e+00 -3.32598816e+01 3.08331132e+02 -5.0303 -3.2821 -0.0010 0.0015 0.0021 2.8877 17.7594 19.7159 36.4666 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.4768 19.5813 36.4028 48.6261 53.4991 60.9699 62.7595 70.7516 83.8865 95.5931 109.8511 115.6311 128.8297 153.7562 168.3302 171.8719 182.5432 202.0346 225.3647 230.2727 255.1660 264.9426 274.6302 292.3606 305.3518 333.8376 383.4506 408.1232 415.2022 456.8740 470.1147 480.3020 486.4353 512.1514 534.7691 562.4989 599.5143 628.5022 632.4436 647.3794 654.8835 691.4913 713.0388 741.0473 745.8407 748.4804 763.0565 778.4930 796.2243 822.3866 850.7805 860.9665 863.3634 903.2512 926.0188 931.1398 934.5496 952.2938 977.4959 1000.4755 1013.4965 1013.7302 1019.5542 1021.6976 1030.5353 1046.6771 1050.2777 1058.1714 1059.7909 1069.7617 1074.1987 1106.6292 1113.5687 1131.2185 1135.6742 1154.1741 1185.9588 1206.9699 1209.2896 1222.9643 1227.1372 1256.8971 1269.2483 1282.6706 1299.1475 1309.2585 1312.1150 1323.8247 1328.9804 1337.7690 1340.0159 1345.8345 1358.2836 1366.4557 1387.3261 1402.5355 1406.9024 1410.1911 1419.1081 1449.8717 1472.0344 1472.9936 1474.4328 1476.2807 1482.9451 1485.5957 1490.2453 1497.7635 1502.7713 1524.5848 1550.7574 1606.7529 1617.3007 1640.0786 1736.0011 2989.7606 2993.7016 2999.3400 3000.8649 3002.5770 3008.0591 3009.4349 3012.6710 3020.4438 3031.6442 3040.6493 3051.5476 3059.8447 3069.2666 3072.7754 3077.2680 3117.2634 3170.3506 3177.5177 3188.0540 3193.8411 3198.5019 3222.3652 4.9803 5.2572 6.4916 4.7305 5.1760 2.1135 5.5695 3.3683 3.6248 7.5662 5.3611 2.6415 3.0387 3.4101 2.0089 3.3769 3.7938 6.9972 3.6237 3.8925 1.1265 6.6287 5.8884 6.3116 6.6164 2.6916 3.4559 7.5710 2.9085 6.4117 7.5154 3.0051 5.1823 3.9660 5.7929 4.5965 8.0296 6.1941 5.4554 7.9687 11.7484 8.4403 1.7575 1.0779 6.3256 1.1185 2.8668 1.2121 3.4794 1.5437 2.6011 1.5816 1.2617 1.9604 2.1160 1.4801 4.9491 1.4053 2.2272 1.3732 5.8119 2.6759 1.3176 7.6087 1.6430 2.8534 4.3607 2.2128 2.6261 2.2106 2.2809 1.8091 1.7990 1.6617 1.8435 8.0625 1.1073 1.5774 1.1737 1.3045 6.9644 1.3276 1.2914 2.6152 1.2521 1.2894 4.3579 1.1656 1.0532 1.1464 1.1403 5.2421 1.2631 1.6413 1.4330 1.5793 1.2627 1.5897 4.5895 1.0887 1.1443 1.9677 1.0741 1.0778 1.0769 1.0397 1.0859 1.0935 1.0981 2.4520 6.7968 8.2701 5.6528 5.4537 12.7200 1.0577 1.0587 1.0610 1.0609 1.0690 1.0957 1.0363 1.0696 1.0966 1.0986 1.1009 1.0986 1.0656 1.1029 1.1014 1.0932 1.1060 1.0867 1.0890 1.0923 1.0946 1.0979 1.0962 0.0009 0.0012 0.0051 0.0066 0.0087 0.0046 0.0129 0.0099 0.0150 0.0407 0.0381 0.0208 0.0297 0.0475 0.0335 0.0588 0.0745 0.1683 0.1084 0.1216 0.0432 0.2741 0.2617 0.3179 0.3635 0.1767 0.2994 0.7430 0.2954 0.7885 0.9786 0.4084 0.7225 0.6129 0.9761 0.8569 1.7004 1.4416 1.2857 1.9677 2.9686 2.3778 0.5265 0.3487 2.0732 0.3692 0.9835 0.4328 1.2997 0.6151 1.1093 0.6908 0.5541 0.9423 1.0691 0.7561 2.5467 0.7508 1.2538 0.8098 3.5173 1.6202 0.8069 4.6796 1.0280 1.8418 2.8341 1.4598 1.7378 1.4905 1.5507 1.3053 1.3144 1.2529 1.4009 6.3279 0.9176 1.3539 1.0113 1.1495 6.1791 1.2357 1.2257 2.5350 1.2452 1.3022 4.4205 1.2036 1.0960 1.2087 1.2064 5.5943 1.3730 1.8056 1.6249 1.8304 1.4726 1.8627 5.4456 1.3484 1.4610 2.5154 1.3757 1.3840 1.3953 1.3520 1.4208 1.4453 1.4611 3.3579 9.6304 12.5794 8.7115 8.6432 22.5859 5.5704 5.5904 5.6234 5.6287 5.6781 5.8415 5.5297 5.7197 5.8947 5.9488 5.9967 6.0277 5.8783 6.1212 6.1274 6.0992 6.3323 6.4356 6.4781 6.5410 6.5785 6.6179 6.7067 0.1542 0.0327 0.1587 0.1262 1.9198 0.9362 0.8083 0.4719 2.5596 1.1385 1.7279 0.4077 0.2498 2.0326 0.4028 3.2647 0.1260 0.9960 6.2435 1.9806 0.0597 1.3207 7.3840 3.9941 1.9314 4.0660 1.0373 0.5386 1.4375 1.2402 8.8551 0.0465 5.7818 18.9249 8.3392 28.5418 2.0946 5.4511 7.4421 3.1288 42.3722 28.1965 84.3226 15.6223 21.1531 2.7993 49.4102 15.5763 29.9281 5.6065 3.3714 2.8183 1.4465 2.1613 36.6908 6.4772 41.1580 6.0455 0.9647 1.6656 5.9674 12.3430 1.2147 83.7081 48.5657 193.3987 1155.3030 54.1199 15.6529 11.6273 18.8063 41.8349 58.5636 5.1909 4.0452 141.1419 0.0747 0.6158 3.4915 2.4412 53.6343 0.1960 1.6080 0.6087 1.7055 3.2354 19.8716 4.1066 1.0903 3.3817 3.1321 35.1936 0.4709 12.6635 0.3492 1.7263 3.0691 2.3076 384.8273 13.6502 2.9612 15.9294 1.3930 1.5842 1.8981 10.9401 5.1951 0.9898 27.7124 1.0785 45.7409 60.5981 11.9000 9.9637 491.6419 9.2367 2.4839 2.7840 53.7113 193.3019 14.8652 44.5976 31.7527 23.9446 17.8814 80.1217 187.5415 7.9915 128.7606 73.0350 83.7249 7.7063 1.8556 6.2548 11.4483 11.1239 7.8207 8.1195 -0.05 -0.05 0.10 0.02 0.04 -0.03 -0.01 0.01 -0.01 -0.00 0.04 -0.01 -0.07 -0.01 -0.01 -0.07 -0.03 0.02 0.06 0.03 0.03 0.05 0.01 0.06 0.02 0.06 0.01 0.13 -0.05 0.08 0.03 0.09 -0.00 0.13 -0.09 0.10 0.03 0.07 -0.03 0.22 -0.17 0.11 0.00 0.03 -0.02 -0.03 -0.00 0.00 -0.05 0.00 -0.03 -0.05 0.01 -0.06 -0.03 0.04 -0.07 -0.08 -0.01 -0.09 -0.03 -0.02 0.04 -0.03 0.05 -0.11 -0.08 -0.01 -0.13 -0.05 0.02 -0.14 -0.05 -0.03 0.05 0.10 0.04 0.01 0.08 0.01 0.06 0.04 0.06 0.02 -0.01 -0.00 0.10 -0.01 0.05 0.02 0.02 0.07 0.00 0.12 -0.10 0.10 0.19 -0.02 0.05 0.04 0.11 -0.01 0.03 0.10 0.01 0.06 -0.12 0.13 0.14 -0.04 0.07 0.03 0.06 -0.05 0.03 0.09 -0.05 0.30 -0.14 0.08 0.22 -0.20 0.13 0.22 -0.22 0.15 -0.01 0.06 -0.05 -0.10 -0.03 -0.09 -0.01 -0.02 0.06 -0.01 0.07 -0.12 -0.10 -0.03 -0.16 -0.05 0.02 -0.17 0.03 0.06 0.14 -0.01 -0.04 -0.03 0.04 0.00 -0.02 0.01 -0.01 -0.02 0.04 0.00 -0.03 0.03 0.02 0.03 0.00 -0.06 0.02 -0.06 -0.02 0.05 -0.01 -0.06 -0.00 -0.07 0.01 0.09 0.00 -0.06 -0.02 -0.17 0.08 0.13 -0.01 -0.05 -0.03 -0.19 0.13 0.18 0.01 -0.01 -0.02 0.04 0.01 -0.01 0.04 -0.00 -0.04 0.04 -0.01 -0.09 0.07 -0.00 -0.10 0.01 -0.02 -0.11 0.03 0.02 0.05 0.07 -0.00 -0.14 0.01 -0.02 -0.15 0.04 -0.01 -0.16 0.03 0.03 0.06 0.01 -0.08 -0.03 0.05 -0.07 0.05 -0.11 -0.03 0.02 -0.05 0.01 0.09 -0.02 -0.06 0.01 -0.03 -0.06 -0.01 0.00 0.02 0.13 -0.08 -0.03 0.03 0.02 -0.07 -0.01 0.02 -0.06 -0.03 -0.16 0.12 0.18 -0.25 0.06 0.09 -0.03 -0.06 -0.03 -0.01 -0.04 -0.04 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Gaussian 16 27-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C19H23ClN2O2S)] 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 0 355.7334999999997 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oldchk=/home/apulgar/almacen/pesticidas/6_herbicides/pyridate/gaussian/octanol/ #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 pyridate CONF6 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 35 32 16 16 14 14 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 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 729 A 704 A 704 1115 729 100 100 2459.7399878272 48 48 48 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 -0.0560972650 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.506849 0.000000 5.094032 2.553593 0.000000 5.968112 2.674409 2.275372 0.000000 3.872885 5.894160 3.649996 4.171347 0.000000 2.615582 6.550026 4.118826 4.772024 1.333598 0.000000 10.706625 4.763485 6.166617 5.217553 7.591957 8.769766 0.000000 11.579284 5.660851 6.987811 6.423408 8.301013 9.540817 1.530589 0.000000 9.935695 3.349727 5.115245 4.328631 7.202156 8.265544 1.530956 2.557688 0.000000 12.482747 7.066162 8.178358 7.486516 8.978792 10.271166 2.558266 1.530939 3.928032 0.000000 9.140824 2.847952 4.567376 3.238736 6.718889 7.652519 2.543584 3.915046 1.529744 5.098128 0.000000 13.460520 8.109359 9.162703 8.742823 9.894324 11.205753 3.930783 2.561846 5.118814 1.531700 6.435256 0.000000 8.645778 1.846642 3.998390 2.932483 6.819976 7.557124 3.929924 5.134420 2.578183 6.457277 1.527345 7.693767 0.000000 14.467539 9.492620 10.414497 9.881102 10.772045 12.101609 5.112402 3.927687 6.447572 2.554325 7.649888 1.530224 8.998273 0.000000 5.996006 1.760687 1.378117 1.201397 4.310040 4.912830 5.232484 6.260463 4.133044 7.469132 3.329147 8.600000 2.747586 9.848423 0.000000 3.966532 3.866427 1.384236 2.695232 2.379532 2.734647 6.876795 7.696282 6.043966 8.722548 5.450106 9.705024 5.096995 10.838562 2.359247 0.000000 4.420855 4.587057 2.440886 3.131271 1.336295 2.327355 6.539647 7.270737 6.004343 8.100973 5.555613 9.046215 5.589137 10.051724 3.079064 1.412636 0.000000 5.896748 4.381180 2.949514 3.257100 2.401826 3.652158 5.308395 5.921715 4.982592 6.673197 4.797891 7.588512 5.172834 8.573794 3.193207 2.546242 1.481163 0.000000 6.770917 3.912710 2.987760 3.735263 3.574882 4.735924 4.788559 5.150663 4.358029 6.052159 4.545851 6.815273 4.893047 7.939656 3.271677 3.115676 2.508998 1.401559 0.000000 6.650637 5.250460 4.151747 3.765778 2.918753 4.214578 5.066897 5.725151 5.114965 6.197624 4.909899 7.188684 5.618574 7.984753 4.067774 3.691259 2.491585 1.401143 2.419904 0.000000 2.723774 4.820622 2.370379 3.578996 2.757953 2.401472 8.192172 9.053302 7.307245 10.084711 6.593886 11.075077 6.066686 12.199023 3.354382 1.370716 2.406900 3.785935 4.431613 4.822528 0.000000 8.129908 4.451320 4.197669 4.563634 4.734153 5.979726 3.919328 3.991433 3.826501 4.782324 4.415457 5.450733 5.098720 6.569466 4.186437 4.468079 3.784256 2.421868 1.392659 2.789335 5.805103 0.000000 8.029960 5.654063 5.086359 4.581484 4.262902 5.577836 4.247014 4.703304 4.660911 4.961467 4.779598 5.908707 5.788530 6.623536 4.826550 4.883564 3.772063 2.420973 2.789049 1.391811 6.106110 2.413865 0.000000 8.687036 5.303567 5.108822 4.934350 5.014457 6.335863 3.589618 3.700590 3.997302 4.102691 4.534514 4.889493 5.545679 5.791321 4.880701 5.201392 4.279199 2.798198 2.415803 2.416273 6.523033 1.394056 1.395425 0.000000 1.751907 6.098376 3.615535 4.519578 2.286430 1.317424 9.012062 9.849005 8.296141 10.738315 7.588652 11.708807 7.231369 12.720526 4.522041 2.339480 2.670644 4.149122 5.045053 4.961094 1.396466 6.393833 6.327490 6.943617 0.000000 10.090047 4.896842 5.871164 4.811242 6.815938 8.025194 1.096662 2.154271 2.152678 2.771125 2.717081 4.195650 4.178344 5.206925 4.984638 6.381513 5.872506 4.598421 4.295656 4.150065 7.696105 3.463198 3.273843 2.847223 8.384721 0.000000 11.425030 5.392309 6.954715 5.739456 8.390760 9.537099 1.097725 2.161154 2.161226 2.798142 2.813909 4.234120 4.222075 5.249476 5.891463 7.671943 7.370313 6.196007 5.799310 5.842345 8.944740 4.982520 5.024774 4.538549 9.764680 1.756098 0.000000 11.025320 5.385511 6.470260 6.239939 7.722247 8.969139 2.154200 1.097487 2.767192 2.156880 4.158803 2.776657 5.228370 4.206027 5.936259 7.146341 6.691387 5.325000 4.395050 5.278618 8.511304 3.160667 4.299911 3.090171 9.288772 2.507522 3.062270 0.000000 12.277921 5.869688 7.491428 7.001915 9.154295 10.357990 2.160893 1.097956 2.798292 2.159677 4.245081 2.800030 5.291755 4.222806 6.740335 8.339157 8.052942 6.764453 5.887045 6.696746 9.676253 4.785792 5.745732 4.694608 10.569151 3.061944 2.510036 1.755696 0.000000 10.723251 3.655358 5.769031 5.101802 8.169583 9.189280 2.164239 2.836699 1.097710 4.260267 2.162267 5.307416 2.795620 6.690591 4.795087 6.831797 6.928778 5.968372 5.233554 6.188757 8.048747 4.691788 5.728259 4.968421 9.125382 3.061425 2.485207 3.157606 2.633462 0.000000 9.367535 2.940795 4.466807 4.152574 6.604131 7.678845 2.151897 2.736551 1.095418 4.169932 2.156398 5.172662 2.839723 6.569058 3.720234 5.411060 5.368522 4.329519 3.490804 4.678216 6.708376 2.982188 4.302934 3.469022 7.705940 2.530025 3.058586 2.491597 3.052331 1.758384 0.000000 13.124552 7.525438 8.807902 7.881971 9.679933 10.951295 2.797384 2.159582 4.231264 1.098076 5.260183 2.158775 6.661997 2.776995 7.966429 9.381665 8.802399 7.413740 6.892560 6.859731 10.725476 5.695167 5.651225 4.960943 11.396822 3.105710 2.588513 3.063001 2.505362 4.447888 4.717617 0.000000 11.942232 7.139065 7.941826 7.188763 8.320857 9.629913 2.770751 2.157647 4.194215 1.098259 5.166594 2.157441 6.590855 2.777356 7.279004 8.322224 7.559506 6.112550 5.662003 5.463094 9.669848 4.412674 4.152489 3.470054 10.202354 2.530510 3.101695 2.515839 3.063829 4.765297 4.364779 1.755472 0.000000 9.896168 3.776276 5.530726 3.931707 7.534310 8.442873 2.767679 4.226672 2.160050 5.240856 1.097480 6.655739 2.116235 7.767252 4.223626 6.357545 6.442753 5.701666 5.560802 5.634052 7.439042 5.356275 5.422713 5.282205 8.393269 3.008451 2.590203 4.715056 4.478843 2.521065 3.062627 5.171993 5.350410 0.000000 8.402822 3.062916 4.138567 2.581468 5.805990 6.770639 2.777888 4.172263 2.159992 5.187647 1.093492 6.563938 2.154312 7.682658 2.932323 4.790609 4.726547 3.961597 3.964341 3.936613 5.953855 3.951082 3.914061 3.924058 6.819520 2.498461 3.167622 4.305003 4.742450 3.066119 2.500829 5.428198 5.022862 1.755125 0.000000 14.066575 8.260309 9.553210 9.182238 10.619173 11.908599 4.223259 2.786661 5.249348 2.157686 6.650380 1.097234 7.808176 2.160195 8.959207 10.222663 9.685275 8.261216 7.383183 7.983718 11.590585 6.050226 6.766534 5.674267 12.320899 4.732233 4.433978 3.088773 2.575611 5.208514 5.348160 2.511207 3.061722 6.830990 6.948585 0.000000 12.970229 7.910895 8.761803 8.593931 9.396423 10.705552 4.204997 2.786007 5.219853 2.156794 6.576065 1.097368 7.747637 2.159959 8.354066 9.260182 8.571229 7.116534 6.250867 6.820073 10.621476 4.863437 5.574670 4.430033 11.225036 4.374823 4.750467 2.549611 3.123458 5.482969 5.040826 3.062014 2.506139 6.965928 6.635747 1.755428 0.000000 9.528037 2.351901 4.798403 3.981865 7.829852 8.550052 4.237615 5.298818 2.823331 6.684299 2.178991 7.839635 1.093217 9.193144 3.662698 6.002282 6.567811 6.128280 5.688682 6.614176 6.931068 5.783273 6.685356 6.291125 8.159243 4.728517 4.419040 5.462128 5.227729 2.596153 3.170758 6.822761 6.986215 2.504009 3.073363 7.800752 7.944596 0.000000 8.326827 2.403006 4.132264 2.688836 6.828767 7.432057 4.720279 6.043614 3.520802 7.276350 2.180841 8.588700 1.090682 9.828530 2.813019 5.104267 5.690705 5.489110 5.460306 5.879357 5.903204 5.828036 6.212674 6.191565 7.032640 4.831729 4.884373 6.187649 6.255555 3.785506 3.844504 7.408293 7.326723 2.434233 2.510515 8.749220 8.679857 1.767835 0.000000 14.036724 9.584517 10.265357 9.697817 10.261840 11.594079 5.263691 4.248655 6.652719 2.820441 7.737638 2.179180 9.135231 1.095551 9.743486 10.553795 9.654146 8.178525 7.677980 7.463643 11.892843 6.336320 6.076180 5.395148 12.304605 5.126320 5.459747 4.433793 4.781350 7.060397 6.731472 3.135705 2.596052 7.884530 7.614926 3.078292 2.524354 9.454343 9.907675 0.000000 15.205428 10.257341 11.155687 10.774677 11.502137 12.832397 6.043437 4.739672 7.294479 3.507941 8.572128 2.184128 9.865758 1.094677 10.668144 11.585836 10.793848 9.315087 8.599418 8.789227 12.944956 7.209989 7.435461 6.527974 13.460783 6.185131 6.231282 4.885043 4.908696 7.472267 7.331596 3.784097 3.783092 8.736965 8.634156 2.505163 2.504565 10.016780 10.739785 1.768273 0.000000 15.063099 9.877503 10.953834 10.227109 11.400158 12.721386 5.279112 4.249615 6.676710 2.821701 7.802098 2.179143 9.187711 1.095522 10.271292 11.413990 10.662817 9.199145 8.631658 8.547700 12.772299 7.293690 7.193072 6.463278 13.319266 5.437380 5.185567 4.766916 4.440841 6.848555 6.966765 2.597188 3.139821 7.765559 7.891698 2.524326 3.078122 9.333633 9.969698 1.767697 1.768191 0.000000 6.547263 3.619592 2.567523 3.936182 3.860296 4.825412 5.390348 5.695380 4.708596 6.743535 4.907655 7.421560 4.950749 8.638246 3.174283 2.907822 2.726840 2.158371 1.083140 3.403680 4.127756 2.147193 3.872150 3.395116 4.902356 5.067428 6.413092 4.880514 6.284465 5.433994 3.735162 7.599352 6.480050 5.982790 4.486844 7.877441 6.805627 5.644404 5.541397 8.464151 9.236594 9.354006 0.000000 6.315255 5.891100 4.607576 3.966955 2.702910 3.866145 5.818329 6.596226 5.898547 6.975342 5.480786 8.027096 6.152535 8.717860 4.505782 3.913548 2.688861 2.152259 3.400300 1.083500 4.831514 3.872814 2.152573 3.399802 4.737943 4.841115 6.474312 6.245094 7.586231 6.983776 5.576103 7.545774 6.171822 6.088010 4.427486 8.859817 7.721578 7.201413 6.237910 8.124098 9.556132 9.220551 4.297727 0.000000 2.909373 4.804775 2.620792 3.900903 3.839212 3.379966 8.675823 9.571282 7.643984 10.700551 6.868443 11.703974 6.110431 12.895398 3.556125 2.146137 3.402076 4.686406 5.165866 5.768691 1.081590 6.522204 7.005566 7.332125 2.181679 8.284365 9.391877 9.055550 10.102642 8.276340 7.070981 11.310449 10.368384 7.688461 6.358621 12.143763 11.271964 6.871912 5.873963 12.656218 13.641296 13.444438 4.717666 5.814419 0.000000 8.873165 4.584825 4.685947 5.256066 5.654816 6.848731 3.950823 3.692683 3.796502 4.592258 4.685672 5.042437 5.298784 6.277874 4.702723 5.157945 4.652949 3.401417 2.146088 3.873191 6.474865 1.083874 3.397972 2.153605 7.166501 3.769603 5.047737 2.697934 4.316790 4.465376 2.842082 5.570107 4.437412 5.636474 4.460754 5.506317 4.359537 5.804843 6.162864 6.193132 6.813214 7.053545 2.465855 4.956671 7.092613 0.000000 8.712343 6.524706 6.051117 5.277721 4.946813 6.219884 4.503310 4.957223 5.188449 4.911680 5.273187 5.884665 6.428640 6.374344 5.685763 5.789503 4.637018 3.401547 3.873324 2.146695 6.950710 3.397510 1.084310 2.154175 7.063276 3.444570 5.110459 4.727724 6.044186 6.248543 5.012721 5.481282 3.958607 5.737015 4.392182 6.825415 5.673274 7.319798 6.789602 5.707591 7.229015 6.861931 4.956440 2.475980 7.870027 4.295780 0.000000 9.769306 5.978550 6.084575 5.816629 6.072033 7.399104 3.335038 3.096427 4.087243 3.206570 4.873914 3.879778 6.036549 4.717513 5.767654 6.262393 5.363014 3.882003 3.397381 3.398165 7.594450 2.151945 2.153934 1.083822 8.026874 2.688175 4.225600 2.539383 4.124926 4.959158 3.687965 4.125696 2.533971 5.500045 4.408974 4.734479 3.436926 6.670000 6.756041 4.322104 5.451304 5.418704 4.288706 4.295366 8.382339 2.481786 2.482938 0.000000 C19H23ClN2O2S 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 0 355.7334999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;3;4;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0S0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.7587,-.7639,.0921;.2756,2.9084,-.8223;2.1552,1.1814,-.8943;1.3782,1.5642,1.2098;3.1367,-2.1144,.3292;4.4626,-1.9821,.3836;-3.7853,.9757,.7474;-4.7584,.3783,-.2719;-2.7944,1.9665,.1309;-5.7211,-.6454,.3355;-1.7397,2.4371,1.134;-6.6694,-1.2762,-.6887;-.7583,3.4774,.598;-7.6264,-2.2976,-.0702;1.3336,1.7889,.0305;2.9315,.1226,-.4556;2.3553,-1.1133,-.0867;.897,-1.3708,-.1178;.119,-.9812,-1.2165;.2875,-2.0313,.9572;4.2931,.2751,-.4183;-1.2466,-1.2538,-1.2389;-1.0794,-2.2924,.9337;-1.8491,-1.9062,-.1643;5.0105,-.8434,.0111;-3.2245,.1635,1.2254;-4.3506,1.4721,1.5468;-4.1844,-.0995,-1.0761;-5.3348,1.1847,-.7442;-3.3368,2.8331,-.2688;-2.2977,1.4885,-.7204;-6.3113,-.1649,1.1271;-5.1418,-1.439,.8261;-2.2355,2.8976,1.9981;-1.1848,1.5764,1.5174;-7.2474,-.4841,-1.1811;-6.0778,-1.7594,-1.4765;-1.2807,4.3489,.1947;-.0723,3.8224,1.3727;-7.0757,-3.1183,.4023;-8.2909,-2.7333,-.8232;-8.2541,-1.8345,.6991;.5811,-.4799,-2.0582;.886,-2.3259,1.8109;4.7677,1.2089,-.6882;-1.8382,-.9554,-2.0966;-1.5452,-2.7934,1.775;-2.914,-2.1072,-.1796; 0.3593285 0.0873193 0.0743001 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= 704 RedAO= T EigKep= 1.92D-06 NBF= 704 NBsUse= 701 1.00D-06 EigRej= 9.90D-07 NBFU= 701 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= 707 707 707 707 707 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1856.59471447514 -1856.59471448 1 1.850599680828e+03 -9.281254359314e+03 3.114378754694e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323543994 LenY= 11323011824 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. PT448.500S 2023-04-27T16:57:50.000 -101.57371 -88.87714 -19.20873 -19.14683 -14.37204 -14.37179 -10.34987 -10.29185 -10.28580 -10.24970 -10.22497 -10.20756 -10.19949 -10.18493 -10.18349 -10.18106 -10.18008 -10.17974 -10.16692 -10.15668 -10.15624 -10.15383 -10.15371 -10.15347 -10.14980 -9.48834 -7.96370 -7.25302 -7.24325 -7.24262 -5.92747 -5.92310 -5.91828 -1.15076 -1.06835 -1.05076 -0.91056 -0.87684 -0.85416 -0.82953 -0.82228 -0.80158 -0.77680 -0.76243 -0.75621 -0.74499 -0.71161 -0.69085 -0.67958 -0.64219 -0.62275 -0.61345 -0.60367 -0.59009 -0.57400 -0.56929 -0.56576 -0.54008 -0.52364 -0.51051 -0.49909 -0.48192 -0.47859 -0.47548 -0.47289 -0.46072 -0.45801 -0.45097 -0.44716 -0.43589 -0.43201 -0.42829 -0.42482 -0.41954 -0.40704 -0.39449 -0.38984 -0.38067 -0.37280 -0.36947 -0.36766 -0.36251 -0.35926 -0.35347 -0.35207 -0.34158 -0.33583 -0.33397 -0.33057 -0.32094 -0.32063 -0.31779 -0.31525 -0.30778 -0.30373 -0.30136 -0.27277 -0.27083 -0.26216 -0.25655 -0.07764 -0.06536 -0.02978 -0.01873 -0.01149 -0.00154 0.00050 0.00463 0.01105 0.01316 0.01805 0.02080 0.02562 0.03153 0.03582 0.03713 0.04175 0.04739 0.04917 0.05136 0.05422 0.05715 0.06229 0.06661 0.06831 0.07097 0.07356 0.07629 0.08071 0.08263 0.08288 0.08685 0.09189 0.09316 0.09508 0.09753 0.10181 0.10574 0.10713 0.11053 0.11527 0.11766 0.11873 0.12195 0.12332 0.12437 0.12904 0.13097 0.13219 0.13745 0.13817 0.14373 0.14550 0.15025 0.15213 0.15680 0.15812 0.15935 0.16118 0.16415 0.16560 0.17007 0.17527 0.17610 0.17711 0.18121 0.18224 0.18507 0.18835 0.19088 0.19560 0.19617 0.19814 0.19927 0.20385 0.20509 0.20634 0.20858 0.21259 0.21456 0.21652 0.21817 0.21918 0.22198 0.22422 0.22713 0.22941 0.23205 0.23319 0.23683 0.23840 0.24031 0.24165 0.24433 0.24774 0.24966 0.25087 0.25501 0.25533 0.25633 0.25871 0.26257 0.26484 0.26618 0.27040 0.27138 0.27462 0.27672 0.28164 0.28432 0.28590 0.29110 0.29569 0.29586 0.29875 0.29961 0.30229 0.30892 0.31001 0.31180 0.31653 0.31874 0.32211 0.32643 0.32842 0.33393 0.33455 0.34095 0.34324 0.35028 0.35245 0.35345 0.35653 0.36003 0.36254 0.36857 0.37026 0.37128 0.37585 0.37837 0.38535 0.38954 0.39227 0.39936 0.40035 0.41323 0.41947 0.42672 0.43089 0.43363 0.44253 0.44674 0.44893 0.45476 0.46220 0.46394 0.46965 0.47554 0.48512 0.48921 0.50106 0.50269 0.50973 0.51302 0.52168 0.53551 0.54482 0.54595 0.54948 0.55331 0.55540 0.56266 0.56418 0.57424 0.57722 0.58096 0.58512 0.59266 0.60026 0.60373 0.60943 0.61239 0.62125 0.63027 0.63420 0.63911 0.64447 0.64766 0.65362 0.65456 0.65700 0.66106 0.66243 0.66911 0.67631 0.67745 0.68253 0.68613 0.69141 0.69632 0.69845 0.70428 0.70560 0.70860 0.71275 0.71409 0.72461 0.72600 0.73088 0.73609 0.74155 0.74674 0.75049 0.75210 0.75347 0.76145 0.76555 0.77372 0.77499 0.77865 0.78383 0.78568 0.79602 0.80247 0.80592 0.81076 0.81731 0.82300 0.82758 0.83068 0.83535 0.84371 0.84949 0.85108 0.85342 0.86074 0.86780 0.87295 0.87611 0.88126 0.88687 0.88882 0.89722 0.89963 0.90336 0.91259 0.91660 0.92341 0.92611 0.93452 0.93758 0.94692 0.95348 0.95920 0.96784 0.97043 0.98151 0.98780 0.99217 1.00003 1.00409 1.01675 1.01790 1.02980 1.03584 1.04309 1.04640 1.05249 1.05822 1.06619 1.07645 1.08295 1.08696 1.09788 1.10876 1.11638 1.12290 1.12615 1.12871 1.13971 1.16146 1.17019 1.17249 1.17432 1.19484 1.20704 1.21765 1.23227 1.24553 1.25454 1.25813 1.26278 1.27177 1.28021 1.30170 1.30562 1.31057 1.31374 1.33141 1.34238 1.34982 1.35356 1.36271 1.37530 1.39213 1.42115 1.43063 1.45101 1.47015 1.48064 1.48431 1.50114 1.50577 1.50723 1.51695 1.53111 1.53318 1.54066 1.54392 1.55340 1.56045 1.56483 1.57130 1.57560 1.58511 1.58880 1.59487 1.60165 1.60453 1.61053 1.61606 1.61931 1.62390 1.62435 1.63149 1.64026 1.64597 1.65168 1.65959 1.66772 1.67100 1.67469 1.68064 1.68968 1.69436 1.69675 1.70398 1.70818 1.72024 1.73149 1.73830 1.74515 1.75130 1.75976 1.76264 1.76877 1.77489 1.77848 1.78882 1.79175 1.79788 1.80381 1.81196 1.81558 1.81990 1.82243 1.83663 1.84345 1.85612 1.86197 1.86469 1.87578 1.88457 1.89791 1.90559 1.91391 1.92968 1.93125 1.93790 1.95290 1.95489 1.96709 1.97592 1.98242 1.98890 1.99241 1.99837 2.00302 2.01763 2.03442 2.04085 2.05214 2.06622 2.07114 2.07507 2.08060 2.09256 2.09906 2.10422 2.10972 2.13225 2.14233 2.15856 2.16576 2.17102 2.19112 2.20922 2.22916 2.23276 2.23910 2.25624 2.26431 2.26515 2.27803 2.28917 2.29244 2.31922 2.33422 2.34643 2.34876 2.35726 2.37167 2.38615 2.38978 2.40254 2.42650 2.43418 2.43670 2.44174 2.44428 2.45750 2.46699 2.47006 2.47929 2.49040 2.51145 2.51794 2.52729 2.53349 2.55112 2.56642 2.57136 2.57815 2.58567 2.58996 2.60734 2.61028 2.61897 2.63839 2.64257 2.64714 2.65060 2.65664 2.66301 2.67621 2.68023 2.68532 2.69251 2.69658 2.71885 2.72518 2.72874 2.73051 2.73633 2.74415 2.75319 2.75398 2.75869 2.77321 2.77973 2.79057 2.79736 2.81061 2.81874 2.82213 2.82415 2.82769 2.83768 2.84817 2.85043 2.87043 2.87819 2.88972 2.90039 2.90984 2.91548 2.93013 2.94044 2.94405 2.95540 2.95791 2.96398 2.96569 2.97400 2.98851 3.01273 3.01550 3.03123 3.04067 3.04208 3.04991 3.07164 3.09281 3.10441 3.12849 3.15102 3.17216 3.17993 3.19289 3.21035 3.22021 3.25696 3.27099 3.28393 3.30069 3.35113 3.36432 3.38595 3.41311 3.44290 3.45894 3.51889 3.52432 3.52862 3.57400 3.58383 3.59773 3.64615 3.69857 3.73284 3.77134 3.78532 3.80235 3.81856 3.81965 3.82153 3.83940 3.86222 3.86867 3.88452 3.89659 3.98856 4.01202 4.02340 4.03399 4.04454 4.06564 4.06963 4.08336 4.12407 4.15341 4.17381 4.19145 4.19584 4.28351 4.36208 4.41013 4.42250 4.56250 4.57755 4.84638 5.10652 5.14324 5.21391 5.33425 5.54796 5.63630 5.90320 7.98610 9.76982 17.36546 17.48383 17.52498 23.57236 23.71462 23.77915 23.84912 23.88501 23.88620 23.90428 23.90738 23.92020 23.92470 23.94019 23.94206 23.96645 23.98062 24.01425 24.07679 24.09864 24.10312 24.19177 25.80789 26.04299 26.55780 35.53405 35.59913 49.92342 49.97122 189.16509 215.76095 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 Cl S O O N N 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 H 0.539485 0.392255 -0.021898 -0.174001 -0.045115 0.029429 0.009985 -0.252986 -0.078226 -0.384405 -0.419535 -0.223245 -0.607074 -0.665510 -0.317308 0.076396 -0.799328 1.115710 -0.643086 -0.274912 0.450301 -0.451854 -0.511417 -0.025982 -0.390473 0.135314 0.144248 0.144594 0.141064 0.147295 0.134470 0.142545 0.143598 0.164270 0.168893 0.140548 0.136916 0.225635 0.231216 0.139455 0.145005 0.141107 0.171672 0.163582 0.201162 0.162511 0.161893 0.185802 -0.00000 -5.4454 5.5198 -1.7101 7.9401 -173.4794 -168.3002 -165.3069 15.4000 -8.4459 1.5865 -4.4506 0.7286 3.7220 15.4000 -8.4459 1.5865 -46.2148 104.3650 -1.7945 -55.6963 109.3106 -32.7951 4.6462 -3.4575 15.2693 4.0256 -15492.5939 -3394.0672 -734.3008 341.8682 -120.5743 48.5650 34.1013 -4.5261 -8.1336 -3256.3790 -2647.0946 -688.0502 55.5689 -40.6330 -7.9941 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON APULGAR 2023-04-27T00:00:00.000 0 Wavefunction pyridate CONF6 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1856.5947145 RMSD=2.801e-09 Dipole=2.7832858,-1.3876084,0.2940603 Quadrupole=-11.4998168,8.0311621,3.4686546,8.6482871,0.9600835,1.1220671 PG=C01 [X(C19H23Cl1N2O2S1)] 0 -6.3641677424 -1.5691854273 -0.6145429609 0 0.9781236494 -2.8531665396 0.2770484521 0 -1.2892779462 -2.0028377363 -0.5333008871 0 -0.8300144257 -1.4051542038 1.6135965605 0 -3.4262638986 0.954132836 -0.6432577632 0 -4.6368539798 0.3948335246 -0.6314485731 0 3.9079873641 0.7583942446 1.3082189597 0 4.8237201672 1.3003685165 0.2080374585 0 3.3924564161 -0.6552332515 1.0258853721 0 5.304623493 2.7303357396 0.4682321923 0 2.3649854094 -1.118746197 2.0600881689 0 6.1879573342 3.2917286984 -0.6500986661 0 1.8586055504 -2.5472690191 1.8711833898 0 6.6621753218 4.721178567 -0.3792188288 0 -0.5054681617 -1.9615235662 0.5994580535 0 -2.4154476048 -1.1982702355 -0.5561677368 0 -2.3169202843 0.2094999508 -0.6195308597 0 -1.024535672 0.9326090629 -0.6459883527 0 0.0213625103 0.5104257492 -1.477988768 0 -0.8495808686 2.0674438834 0.1569695925 0 -3.6502739979 -1.7933044917 -0.5554332471 0 1.2208368514 1.2174441079 -1.5077405851 0 0.3547942157 2.7645162331 0.1303319199 0 1.3917433855 2.3426749292 -0.7027328861 0 -4.7376291468 -0.9184549702 -0.6045686789 0 3.0507771408 1.4324147621 1.4246385914 0 4.4412070262 0.7691869576 2.2676775646 0 4.2888442894 1.2685474733 -0.7497583351 0 5.6926953898 0.6387094303 0.0958039363 0 4.2346360671 -1.3588455537 1.0007688884 0 2.9383433731 -0.6750024728 0.0292254104 0 5.8577567247 2.7614106612 1.41630887 0 4.4334158456 3.3855612752 0.6018328947 0 2.8105530527 -1.0797868943 3.0622932687 0 1.5158625034 -0.4298439477 2.07142799 0 7.0577658607 2.6368569968 -0.7861046204 0 5.6319427556 3.2637615748 -1.5957636675 0 2.6842429007 -3.2632687144 1.8430662757 0 1.1798139867 -2.8443006296 2.6715590972 0 5.8128060758 5.4045094778 -0.270300838 0 7.2894484446 5.097795478 -1.1934710651 0 7.249177535 4.7735981886 0.5442790134 0 -0.1062487085 -0.3589308761 -2.1113336729 0 -1.6542026679 2.3904308551 0.8067655661 0 -3.7630686568 -2.8676636096 -0.5018940254 0 2.0208376045 0.8874796567 -2.1603546495 0 0.4859783571 3.6347192301 0.7637873786 0 2.3302353886 2.8845348467 -0.7197619021 Gaussian 16 27-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C19H23ClN2O2S)] 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 0 355.7334999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;3;4;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0S0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.3642,-1.5692,-.6145;.9781,-2.8532,.277;-1.2893,-2.0028,-.5333;-.83,-1.4052,1.6136;-3.4263,.9541,-.6433;-4.6369,.3948,-.6314;3.908,.7584,1.3082;4.8237,1.3004,.208;3.3925,-.6552,1.0259;5.3046,2.7303,.4682;2.365,-1.1187,2.0601;6.188,3.2917,-.6501;1.8586,-2.5473,1.8712;6.6622,4.7212,-.3792;-.5055,-1.9615,.5995;-2.4154,-1.1983,-.5562;-2.3169,.2095,-.6195;-1.0245,.9326,-.646;.0214,.5104,-1.478;-.8496,2.0674,.157;-3.6503,-1.7933,-.5554;1.2208,1.2174,-1.5077;.3548,2.7645,.1303;1.3917,2.3427,-.7027;-4.7376,-.9185,-.6046;3.0508,1.4324,1.4246;4.4412,.7692,2.2677;4.2888,1.2685,-.7498;5.6927,.6387,.0958;4.2346,-1.3588,1.0008;2.9383,-.675,.0292;5.8578,2.7614,1.4163;4.4334,3.3856,.6018;2.8106,-1.0798,3.0623;1.5159,-.4298,2.0714;7.0578,2.6369,-.7861;5.6319,3.2638,-1.5958;2.6842,-3.2633,1.8431;1.1798,-2.8443,2.6716;5.8128,5.4045,-.2703;7.2894,5.0978,-1.1935;7.2492,4.7736,.5443;-.1062,-.3589,-2.1113;-1.6542,2.3904,.8068;-3.7631,-2.8677,-.5019;2.0208,.8875,-2.1604;.486,3.6347,.7638;2.3302,2.8845,-.7198; oldchk=/home/apulgar/almacen/pesticidas/6_herbicides/pyridate/gaussian/octanol/ #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 pyridate CONF6 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 35 32 16 16 14 14 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 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 729 A 704 A 704 1115 729 100 100 2459.7399878272 48 48 48 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 -0.0560972650 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.506849 0.000000 5.094032 2.553593 0.000000 5.968112 2.674409 2.275372 0.000000 3.872885 5.894160 3.649996 4.171347 0.000000 2.615582 6.550026 4.118826 4.772024 1.333598 0.000000 10.706625 4.763485 6.166617 5.217553 7.591957 8.769766 0.000000 11.579284 5.660851 6.987811 6.423408 8.301013 9.540817 1.530589 0.000000 9.935695 3.349727 5.115245 4.328631 7.202156 8.265544 1.530956 2.557688 0.000000 12.482747 7.066162 8.178358 7.486516 8.978792 10.271166 2.558266 1.530939 3.928032 0.000000 9.140824 2.847952 4.567376 3.238736 6.718889 7.652519 2.543584 3.915046 1.529744 5.098128 0.000000 13.460520 8.109359 9.162703 8.742823 9.894324 11.205753 3.930783 2.561846 5.118814 1.531700 6.435256 0.000000 8.645778 1.846642 3.998390 2.932483 6.819976 7.557124 3.929924 5.134420 2.578183 6.457277 1.527345 7.693767 0.000000 14.467539 9.492620 10.414497 9.881102 10.772045 12.101609 5.112402 3.927687 6.447572 2.554325 7.649888 1.530224 8.998273 0.000000 5.996006 1.760687 1.378117 1.201397 4.310040 4.912830 5.232484 6.260463 4.133044 7.469132 3.329147 8.600000 2.747586 9.848423 0.000000 3.966532 3.866427 1.384236 2.695232 2.379532 2.734647 6.876795 7.696282 6.043966 8.722548 5.450106 9.705024 5.096995 10.838562 2.359247 0.000000 4.420855 4.587057 2.440886 3.131271 1.336295 2.327355 6.539647 7.270737 6.004343 8.100973 5.555613 9.046215 5.589137 10.051724 3.079064 1.412636 0.000000 5.896748 4.381180 2.949514 3.257100 2.401826 3.652158 5.308395 5.921715 4.982592 6.673197 4.797891 7.588512 5.172834 8.573794 3.193207 2.546242 1.481163 0.000000 6.770917 3.912710 2.987760 3.735263 3.574882 4.735924 4.788559 5.150663 4.358029 6.052159 4.545851 6.815273 4.893047 7.939656 3.271677 3.115676 2.508998 1.401559 0.000000 6.650637 5.250460 4.151747 3.765778 2.918753 4.214578 5.066897 5.725151 5.114965 6.197624 4.909899 7.188684 5.618574 7.984753 4.067774 3.691259 2.491585 1.401143 2.419904 0.000000 2.723774 4.820622 2.370379 3.578996 2.757953 2.401472 8.192172 9.053302 7.307245 10.084711 6.593886 11.075077 6.066686 12.199023 3.354382 1.370716 2.406900 3.785935 4.431613 4.822528 0.000000 8.129908 4.451320 4.197669 4.563634 4.734153 5.979726 3.919328 3.991433 3.826501 4.782324 4.415457 5.450733 5.098720 6.569466 4.186437 4.468079 3.784256 2.421868 1.392659 2.789335 5.805103 0.000000 8.029960 5.654063 5.086359 4.581484 4.262902 5.577836 4.247014 4.703304 4.660911 4.961467 4.779598 5.908707 5.788530 6.623536 4.826550 4.883564 3.772063 2.420973 2.789049 1.391811 6.106110 2.413865 0.000000 8.687036 5.303567 5.108822 4.934350 5.014457 6.335863 3.589618 3.700590 3.997302 4.102691 4.534514 4.889493 5.545679 5.791321 4.880701 5.201392 4.279199 2.798198 2.415803 2.416273 6.523033 1.394056 1.395425 0.000000 1.751907 6.098376 3.615535 4.519578 2.286430 1.317424 9.012062 9.849005 8.296141 10.738315 7.588652 11.708807 7.231369 12.720526 4.522041 2.339480 2.670644 4.149122 5.045053 4.961094 1.396466 6.393833 6.327490 6.943617 0.000000 10.090047 4.896842 5.871164 4.811242 6.815938 8.025194 1.096662 2.154271 2.152678 2.771125 2.717081 4.195650 4.178344 5.206925 4.984638 6.381513 5.872506 4.598421 4.295656 4.150065 7.696105 3.463198 3.273843 2.847223 8.384721 0.000000 11.425030 5.392309 6.954715 5.739456 8.390760 9.537099 1.097725 2.161154 2.161226 2.798142 2.813909 4.234120 4.222075 5.249476 5.891463 7.671943 7.370313 6.196007 5.799310 5.842345 8.944740 4.982520 5.024774 4.538549 9.764680 1.756098 0.000000 11.025320 5.385511 6.470260 6.239939 7.722247 8.969139 2.154200 1.097487 2.767192 2.156880 4.158803 2.776657 5.228370 4.206027 5.936259 7.146341 6.691387 5.325000 4.395050 5.278618 8.511304 3.160667 4.299911 3.090171 9.288772 2.507522 3.062270 0.000000 12.277921 5.869688 7.491428 7.001915 9.154295 10.357990 2.160893 1.097956 2.798292 2.159677 4.245081 2.800030 5.291755 4.222806 6.740335 8.339157 8.052942 6.764453 5.887045 6.696746 9.676253 4.785792 5.745732 4.694608 10.569151 3.061944 2.510036 1.755696 0.000000 10.723251 3.655358 5.769031 5.101802 8.169583 9.189280 2.164239 2.836699 1.097710 4.260267 2.162267 5.307416 2.795620 6.690591 4.795087 6.831797 6.928778 5.968372 5.233554 6.188757 8.048747 4.691788 5.728259 4.968421 9.125382 3.061425 2.485207 3.157606 2.633462 0.000000 9.367535 2.940795 4.466807 4.152574 6.604131 7.678845 2.151897 2.736551 1.095418 4.169932 2.156398 5.172662 2.839723 6.569058 3.720234 5.411060 5.368522 4.329519 3.490804 4.678216 6.708376 2.982188 4.302934 3.469022 7.705940 2.530025 3.058586 2.491597 3.052331 1.758384 0.000000 13.124552 7.525438 8.807902 7.881971 9.679933 10.951295 2.797384 2.159582 4.231264 1.098076 5.260183 2.158775 6.661997 2.776995 7.966429 9.381665 8.802399 7.413740 6.892560 6.859731 10.725476 5.695167 5.651225 4.960943 11.396822 3.105710 2.588513 3.063001 2.505362 4.447888 4.717617 0.000000 11.942232 7.139065 7.941826 7.188763 8.320857 9.629913 2.770751 2.157647 4.194215 1.098259 5.166594 2.157441 6.590855 2.777356 7.279004 8.322224 7.559506 6.112550 5.662003 5.463094 9.669848 4.412674 4.152489 3.470054 10.202354 2.530510 3.101695 2.515839 3.063829 4.765297 4.364779 1.755472 0.000000 9.896168 3.776276 5.530726 3.931707 7.534310 8.442873 2.767679 4.226672 2.160050 5.240856 1.097480 6.655739 2.116235 7.767252 4.223626 6.357545 6.442753 5.701666 5.560802 5.634052 7.439042 5.356275 5.422713 5.282205 8.393269 3.008451 2.590203 4.715056 4.478843 2.521065 3.062627 5.171993 5.350410 0.000000 8.402822 3.062916 4.138567 2.581468 5.805990 6.770639 2.777888 4.172263 2.159992 5.187647 1.093492 6.563938 2.154312 7.682658 2.932323 4.790609 4.726547 3.961597 3.964341 3.936613 5.953855 3.951082 3.914061 3.924058 6.819520 2.498461 3.167622 4.305003 4.742450 3.066119 2.500829 5.428198 5.022862 1.755125 0.000000 14.066575 8.260309 9.553210 9.182238 10.619173 11.908599 4.223259 2.786661 5.249348 2.157686 6.650380 1.097234 7.808176 2.160195 8.959207 10.222663 9.685275 8.261216 7.383183 7.983718 11.590585 6.050226 6.766534 5.674267 12.320899 4.732233 4.433978 3.088773 2.575611 5.208514 5.348160 2.511207 3.061722 6.830990 6.948585 0.000000 12.970229 7.910895 8.761803 8.593931 9.396423 10.705552 4.204997 2.786007 5.219853 2.156794 6.576065 1.097368 7.747637 2.159959 8.354066 9.260182 8.571229 7.116534 6.250867 6.820073 10.621476 4.863437 5.574670 4.430033 11.225036 4.374823 4.750467 2.549611 3.123458 5.482969 5.040826 3.062014 2.506139 6.965928 6.635747 1.755428 0.000000 9.528037 2.351901 4.798403 3.981865 7.829852 8.550052 4.237615 5.298818 2.823331 6.684299 2.178991 7.839635 1.093217 9.193144 3.662698 6.002282 6.567811 6.128280 5.688682 6.614176 6.931068 5.783273 6.685356 6.291125 8.159243 4.728517 4.419040 5.462128 5.227729 2.596153 3.170758 6.822761 6.986215 2.504009 3.073363 7.800752 7.944596 0.000000 8.326827 2.403006 4.132264 2.688836 6.828767 7.432057 4.720279 6.043614 3.520802 7.276350 2.180841 8.588700 1.090682 9.828530 2.813019 5.104267 5.690705 5.489110 5.460306 5.879357 5.903204 5.828036 6.212674 6.191565 7.032640 4.831729 4.884373 6.187649 6.255555 3.785506 3.844504 7.408293 7.326723 2.434233 2.510515 8.749220 8.679857 1.767835 0.000000 14.036724 9.584517 10.265357 9.697817 10.261840 11.594079 5.263691 4.248655 6.652719 2.820441 7.737638 2.179180 9.135231 1.095551 9.743486 10.553795 9.654146 8.178525 7.677980 7.463643 11.892843 6.336320 6.076180 5.395148 12.304605 5.126320 5.459747 4.433793 4.781350 7.060397 6.731472 3.135705 2.596052 7.884530 7.614926 3.078292 2.524354 9.454343 9.907675 0.000000 15.205428 10.257341 11.155687 10.774677 11.502137 12.832397 6.043437 4.739672 7.294479 3.507941 8.572128 2.184128 9.865758 1.094677 10.668144 11.585836 10.793848 9.315087 8.599418 8.789227 12.944956 7.209989 7.435461 6.527974 13.460783 6.185131 6.231282 4.885043 4.908696 7.472267 7.331596 3.784097 3.783092 8.736965 8.634156 2.505163 2.504565 10.016780 10.739785 1.768273 0.000000 15.063099 9.877503 10.953834 10.227109 11.400158 12.721386 5.279112 4.249615 6.676710 2.821701 7.802098 2.179143 9.187711 1.095522 10.271292 11.413990 10.662817 9.199145 8.631658 8.547700 12.772299 7.293690 7.193072 6.463278 13.319266 5.437380 5.185567 4.766916 4.440841 6.848555 6.966765 2.597188 3.139821 7.765559 7.891698 2.524326 3.078122 9.333633 9.969698 1.767697 1.768191 0.000000 6.547263 3.619592 2.567523 3.936182 3.860296 4.825412 5.390348 5.695380 4.708596 6.743535 4.907655 7.421560 4.950749 8.638246 3.174283 2.907822 2.726840 2.158371 1.083140 3.403680 4.127756 2.147193 3.872150 3.395116 4.902356 5.067428 6.413092 4.880514 6.284465 5.433994 3.735162 7.599352 6.480050 5.982790 4.486844 7.877441 6.805627 5.644404 5.541397 8.464151 9.236594 9.354006 0.000000 6.315255 5.891100 4.607576 3.966955 2.702910 3.866145 5.818329 6.596226 5.898547 6.975342 5.480786 8.027096 6.152535 8.717860 4.505782 3.913548 2.688861 2.152259 3.400300 1.083500 4.831514 3.872814 2.152573 3.399802 4.737943 4.841115 6.474312 6.245094 7.586231 6.983776 5.576103 7.545774 6.171822 6.088010 4.427486 8.859817 7.721578 7.201413 6.237910 8.124098 9.556132 9.220551 4.297727 0.000000 2.909373 4.804775 2.620792 3.900903 3.839212 3.379966 8.675823 9.571282 7.643984 10.700551 6.868443 11.703974 6.110431 12.895398 3.556125 2.146137 3.402076 4.686406 5.165866 5.768691 1.081590 6.522204 7.005566 7.332125 2.181679 8.284365 9.391877 9.055550 10.102642 8.276340 7.070981 11.310449 10.368384 7.688461 6.358621 12.143763 11.271964 6.871912 5.873963 12.656218 13.641296 13.444438 4.717666 5.814419 0.000000 8.873165 4.584825 4.685947 5.256066 5.654816 6.848731 3.950823 3.692683 3.796502 4.592258 4.685672 5.042437 5.298784 6.277874 4.702723 5.157945 4.652949 3.401417 2.146088 3.873191 6.474865 1.083874 3.397972 2.153605 7.166501 3.769603 5.047737 2.697934 4.316790 4.465376 2.842082 5.570107 4.437412 5.636474 4.460754 5.506317 4.359537 5.804843 6.162864 6.193132 6.813214 7.053545 2.465855 4.956671 7.092613 0.000000 8.712343 6.524706 6.051117 5.277721 4.946813 6.219884 4.503310 4.957223 5.188449 4.911680 5.273187 5.884665 6.428640 6.374344 5.685763 5.789503 4.637018 3.401547 3.873324 2.146695 6.950710 3.397510 1.084310 2.154175 7.063276 3.444570 5.110459 4.727724 6.044186 6.248543 5.012721 5.481282 3.958607 5.737015 4.392182 6.825415 5.673274 7.319798 6.789602 5.707591 7.229015 6.861931 4.956440 2.475980 7.870027 4.295780 0.000000 9.769306 5.978550 6.084575 5.816629 6.072033 7.399104 3.335038 3.096427 4.087243 3.206570 4.873914 3.879778 6.036549 4.717513 5.767654 6.262393 5.363014 3.882003 3.397381 3.398165 7.594450 2.151945 2.153934 1.083822 8.026874 2.688175 4.225600 2.539383 4.124926 4.959158 3.687965 4.125696 2.533971 5.500045 4.408974 4.734479 3.436926 6.670000 6.756041 4.322104 5.451304 5.418704 4.288706 4.295366 8.382339 2.481786 2.482938 0.000000 C19H23ClN2O2S 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 0 355.7334999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;3;4;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0S0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.7587,-.7639,.0921;.2756,2.9084,-.8223;2.1552,1.1814,-.8943;1.3782,1.5642,1.2098;3.1367,-2.1144,.3292;4.4626,-1.9821,.3836;-3.7853,.9757,.7474;-4.7584,.3783,-.2719;-2.7944,1.9665,.1309;-5.7211,-.6454,.3355;-1.7397,2.4371,1.134;-6.6694,-1.2762,-.6887;-.7583,3.4774,.598;-7.6264,-2.2976,-.0702;1.3336,1.7889,.0305;2.9315,.1226,-.4556;2.3553,-1.1133,-.0867;.897,-1.3708,-.1178;.119,-.9812,-1.2165;.2875,-2.0313,.9572;4.2931,.2751,-.4183;-1.2466,-1.2538,-1.2389;-1.0794,-2.2924,.9337;-1.8491,-1.9062,-.1643;5.0105,-.8434,.0111;-3.2245,.1635,1.2254;-4.3506,1.4721,1.5468;-4.1844,-.0995,-1.0761;-5.3348,1.1847,-.7442;-3.3368,2.8331,-.2688;-2.2977,1.4885,-.7204;-6.3113,-.1649,1.1271;-5.1418,-1.439,.8261;-2.2355,2.8976,1.9981;-1.1848,1.5764,1.5174;-7.2474,-.4841,-1.1811;-6.0778,-1.7594,-1.4765;-1.2807,4.3489,.1947;-.0723,3.8224,1.3727;-7.0757,-3.1183,.4023;-8.2909,-2.7333,-.8232;-8.2541,-1.8345,.6991;.5811,-.4799,-2.0582;.886,-2.3259,1.8109;4.7677,1.2089,-.6882;-1.8382,-.9554,-2.0966;-1.5452,-2.7934,1.775;-2.914,-2.1072,-.1796; 0.3593285 0.0873193 0.0743001 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= 704 RedAO= T EigKep= 1.92D-06 NBF= 704 NBsUse= 701 1.00D-06 EigRej= 9.90D-07 NBFU= 701 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= 707 707 707 707 707 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1856.59471447514 -1856.59471448 1 1.850599680828e+03 -9.281254359314e+03 3.114378754694e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323543994 LenY= 11323011824 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 3.9327 315.27 0.0056 0.000 97 101 0.49638 98 101 -0.31761 99 101 -0.37304 100 101 -0.10339 -1856.45019102 2 Singlet-A 4.2123 294.34 0.0552 0.000 100 101 0.68880 3 Singlet-A 4.3719 283.59 0.0077 0.000 97 102 0.47331 98 102 -0.29167 99 102 -0.40930 4 Singlet-A 4.4211 280.44 0.0017 0.000 97 101 0.24958 98 101 -0.29834 99 101 0.57528 5 Singlet-A 4.6099 268.95 0.3317 0.000 97 101 0.16906 98 101 0.16731 100 102 0.64579 6 Singlet-A 4.6715 265.41 0.0911 0.000 97 101 0.39079 98 101 0.51490 100 102 -0.24996 7 Singlet-A 4.7283 262.22 0.0142 0.000 97 102 0.25357 98 101 0.11068 98 102 -0.32498 99 102 0.51872 100 103 -0.12276 100 104 -0.14794 8 Singlet-A 4.9879 248.57 0.0216 0.000 97 102 0.44065 98 102 0.52409 99 102 0.13854 9 Singlet-A 5.3193 233.08 0.0198 0.000 90 102 -0.10807 92 102 -0.14725 94 102 -0.11570 96 101 0.63576 96 102 -0.10635 10 Singlet-A 5.4421 227.83 0.0344 0.000 94 101 -0.13601 98 102 -0.10215 99 102 0.10723 99 105 -0.16280 100 103 0.62578 PT18462.200S 2023-04-27T17:36:23.000 -101.57371 -88.87714 -19.20873 -19.14683 -14.37204 -14.37179 -10.34987 -10.29185 -10.28580 -10.24970 -10.22497 -10.20756 -10.19949 -10.18493 -10.18349 -10.18106 -10.18008 -10.17974 -10.16692 -10.15668 -10.15624 -10.15383 -10.15371 -10.15347 -10.14980 -9.48834 -7.96370 -7.25302 -7.24325 -7.24262 -5.92747 -5.92310 -5.91828 -1.15076 -1.06835 -1.05076 -0.91056 -0.87684 -0.85416 -0.82953 -0.82228 -0.80158 -0.77680 -0.76243 -0.75621 -0.74499 -0.71161 -0.69085 -0.67958 -0.64219 -0.62275 -0.61345 -0.60367 -0.59009 -0.57400 -0.56929 -0.56576 -0.54008 -0.52364 -0.51051 -0.49909 -0.48192 -0.47859 -0.47548 -0.47289 -0.46072 -0.45801 -0.45097 -0.44716 -0.43589 -0.43201 -0.42829 -0.42482 -0.41954 -0.40704 -0.39449 -0.38984 -0.38067 -0.37280 -0.36947 -0.36766 -0.36251 -0.35926 -0.35347 -0.35207 -0.34158 -0.33583 -0.33397 -0.33057 -0.32094 -0.32063 -0.31779 -0.31525 -0.30778 -0.30373 -0.30136 -0.27277 -0.27083 -0.26216 -0.25655 -0.07764 -0.06536 -0.02978 -0.01873 -0.01149 -0.00154 0.00050 0.00463 0.01105 0.01316 0.01805 0.02080 0.02562 0.03153 0.03582 0.03713 0.04175 0.04739 0.04917 0.05136 0.05422 0.05715 0.06229 0.06661 0.06831 0.07097 0.07356 0.07629 0.08071 0.08263 0.08288 0.08685 0.09189 0.09316 0.09508 0.09753 0.10181 0.10574 0.10713 0.11053 0.11527 0.11766 0.11873 0.12195 0.12332 0.12437 0.12904 0.13097 0.13219 0.13745 0.13817 0.14373 0.14550 0.15025 0.15213 0.15680 0.15812 0.15935 0.16118 0.16415 0.16560 0.17007 0.17527 0.17610 0.17711 0.18121 0.18224 0.18507 0.18835 0.19088 0.19560 0.19617 0.19814 0.19927 0.20385 0.20509 0.20634 0.20858 0.21259 0.21456 0.21652 0.21817 0.21918 0.22198 0.22422 0.22713 0.22941 0.23205 0.23319 0.23683 0.23840 0.24031 0.24165 0.24433 0.24774 0.24966 0.25087 0.25501 0.25533 0.25633 0.25871 0.26257 0.26484 0.26618 0.27040 0.27138 0.27462 0.27672 0.28164 0.28432 0.28590 0.29110 0.29569 0.29586 0.29875 0.29961 0.30229 0.30892 0.31001 0.31180 0.31653 0.31874 0.32211 0.32643 0.32842 0.33393 0.33455 0.34095 0.34324 0.35028 0.35245 0.35345 0.35653 0.36003 0.36254 0.36857 0.37026 0.37128 0.37585 0.37837 0.38535 0.38954 0.39227 0.39936 0.40035 0.41323 0.41947 0.42672 0.43089 0.43363 0.44253 0.44674 0.44893 0.45476 0.46220 0.46394 0.46965 0.47554 0.48512 0.48921 0.50106 0.50269 0.50973 0.51302 0.52168 0.53551 0.54482 0.54595 0.54948 0.55331 0.55540 0.56266 0.56418 0.57424 0.57722 0.58096 0.58512 0.59266 0.60026 0.60373 0.60943 0.61239 0.62125 0.63027 0.63420 0.63911 0.64447 0.64766 0.65362 0.65456 0.65700 0.66106 0.66243 0.66911 0.67631 0.67745 0.68253 0.68613 0.69141 0.69632 0.69845 0.70428 0.70560 0.70860 0.71275 0.71409 0.72461 0.72600 0.73088 0.73609 0.74155 0.74674 0.75049 0.75210 0.75347 0.76145 0.76555 0.77372 0.77499 0.77865 0.78383 0.78568 0.79602 0.80247 0.80592 0.81076 0.81731 0.82300 0.82758 0.83068 0.83535 0.84371 0.84949 0.85108 0.85342 0.86074 0.86780 0.87295 0.87611 0.88126 0.88687 0.88882 0.89722 0.89963 0.90336 0.91259 0.91660 0.92341 0.92611 0.93452 0.93758 0.94692 0.95348 0.95920 0.96784 0.97043 0.98151 0.98780 0.99217 1.00003 1.00409 1.01675 1.01790 1.02980 1.03584 1.04309 1.04640 1.05249 1.05822 1.06619 1.07645 1.08295 1.08696 1.09788 1.10876 1.11638 1.12290 1.12615 1.12871 1.13971 1.16146 1.17019 1.17249 1.17432 1.19484 1.20704 1.21765 1.23227 1.24553 1.25454 1.25813 1.26278 1.27177 1.28021 1.30170 1.30562 1.31057 1.31374 1.33141 1.34238 1.34982 1.35356 1.36271 1.37530 1.39213 1.42115 1.43063 1.45101 1.47015 1.48064 1.48431 1.50114 1.50577 1.50723 1.51695 1.53111 1.53318 1.54066 1.54392 1.55340 1.56045 1.56483 1.57130 1.57560 1.58511 1.58880 1.59487 1.60165 1.60453 1.61053 1.61606 1.61931 1.62390 1.62435 1.63149 1.64026 1.64597 1.65168 1.65959 1.66772 1.67100 1.67469 1.68064 1.68968 1.69436 1.69675 1.70398 1.70818 1.72024 1.73149 1.73830 1.74515 1.75130 1.75976 1.76264 1.76877 1.77489 1.77848 1.78882 1.79175 1.79788 1.80381 1.81196 1.81558 1.81990 1.82243 1.83663 1.84345 1.85612 1.86197 1.86469 1.87578 1.88457 1.89791 1.90559 1.91391 1.92968 1.93125 1.93790 1.95290 1.95489 1.96709 1.97592 1.98242 1.98890 1.99241 1.99837 2.00302 2.01763 2.03442 2.04085 2.05214 2.06622 2.07114 2.07507 2.08060 2.09256 2.09906 2.10422 2.10972 2.13225 2.14233 2.15856 2.16576 2.17102 2.19112 2.20922 2.22916 2.23276 2.23910 2.25624 2.26431 2.26515 2.27803 2.28917 2.29244 2.31922 2.33422 2.34643 2.34876 2.35726 2.37167 2.38615 2.38978 2.40254 2.42650 2.43418 2.43670 2.44174 2.44428 2.45750 2.46699 2.47006 2.47929 2.49040 2.51145 2.51794 2.52729 2.53349 2.55112 2.56642 2.57136 2.57815 2.58567 2.58996 2.60734 2.61028 2.61897 2.63839 2.64257 2.64714 2.65060 2.65664 2.66301 2.67621 2.68023 2.68532 2.69251 2.69658 2.71885 2.72518 2.72874 2.73051 2.73633 2.74415 2.75319 2.75398 2.75869 2.77321 2.77973 2.79057 2.79736 2.81061 2.81874 2.82213 2.82415 2.82769 2.83768 2.84817 2.85043 2.87043 2.87819 2.88972 2.90039 2.90984 2.91548 2.93013 2.94044 2.94405 2.95540 2.95791 2.96398 2.96569 2.97400 2.98851 3.01273 3.01550 3.03123 3.04067 3.04208 3.04991 3.07164 3.09281 3.10441 3.12849 3.15102 3.17216 3.17993 3.19289 3.21035 3.22021 3.25696 3.27099 3.28393 3.30069 3.35113 3.36432 3.38595 3.41311 3.44290 3.45894 3.51889 3.52432 3.52862 3.57400 3.58383 3.59773 3.64615 3.69857 3.73284 3.77134 3.78532 3.80235 3.81856 3.81965 3.82153 3.83940 3.86222 3.86867 3.88452 3.89659 3.98856 4.01202 4.02340 4.03399 4.04454 4.06564 4.06963 4.08336 4.12407 4.15341 4.17381 4.19145 4.19584 4.28351 4.36208 4.41013 4.42250 4.56250 4.57755 4.84638 5.10652 5.14324 5.21391 5.33425 5.54796 5.63630 5.90320 7.98610 9.76982 17.36546 17.48383 17.52498 23.57236 23.71462 23.77915 23.84912 23.88501 23.88620 23.90428 23.90738 23.92020 23.92470 23.94019 23.94206 23.96645 23.98062 24.01425 24.07679 24.09864 24.10312 24.19177 25.80789 26.04299 26.55780 35.53405 35.59913 49.92342 49.97122 189.16509 215.76095 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 Cl S O O N N 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 H 0.539485 0.392255 -0.021898 -0.174001 -0.045115 0.029429 0.009985 -0.252986 -0.078226 -0.384405 -0.419535 -0.223245 -0.607074 -0.665510 -0.317308 0.076396 -0.799328 1.115710 -0.643086 -0.274912 0.450301 -0.451854 -0.511417 -0.025982 -0.390473 0.135314 0.144248 0.144594 0.141064 0.147295 0.134470 0.142545 0.143598 0.164270 0.168893 0.140548 0.136916 0.225635 0.231216 0.139455 0.145005 0.141107 0.171672 0.163582 0.201162 0.162511 0.161893 0.185802 -0.00000 -5.4454 5.5198 -1.7101 7.9401 -173.4794 -168.3002 -165.3069 15.4000 -8.4459 1.5865 -4.4506 0.7286 3.7220 15.4000 -8.4459 1.5865 -46.2148 104.3650 -1.7945 -55.6963 109.3106 -32.7951 4.6462 -3.4575 15.2693 4.0256 -15492.5939 -3394.0672 -734.3008 341.8682 -120.5743 48.5650 34.1013 -4.5261 -8.1336 -3256.3790 -2647.0946 -688.0502 55.5689 -40.6330 -7.9941 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON APULGAR 2023-04-27T00:00:00.000 0 Electronic spectrum pyridate CONF6 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1856.5947145 RMSD=4.142e-09 PG=C01 [X(C19H23Cl1N2O2S1)] 0 -6.3641677424 -1.5691854273 -0.6145429609 0 0.9781236494 -2.8531665396 0.2770484521 0 -1.2892779462 -2.0028377363 -0.5333008871 0 -0.8300144257 -1.4051542038 1.6135965605 0 -3.4262638986 0.954132836 -0.6432577632 0 -4.6368539798 0.3948335246 -0.6314485731 0 3.9079873641 0.7583942446 1.3082189597 0 4.8237201672 1.3003685165 0.2080374585 0 3.3924564161 -0.6552332515 1.0258853721 0 5.304623493 2.7303357396 0.4682321923 0 2.3649854094 -1.118746197 2.0600881689 0 6.1879573342 3.2917286984 -0.6500986661 0 1.8586055504 -2.5472690191 1.8711833898 0 6.6621753218 4.721178567 -0.3792188288 0 -0.5054681617 -1.9615235662 0.5994580535 0 -2.4154476048 -1.1982702355 -0.5561677368 0 -2.3169202843 0.2094999508 -0.6195308597 0 -1.024535672 0.9326090629 -0.6459883527 0 0.0213625103 0.5104257492 -1.477988768 0 -0.8495808686 2.0674438834 0.1569695925 0 -3.6502739979 -1.7933044917 -0.5554332471 0 1.2208368514 1.2174441079 -1.5077405851 0 0.3547942157 2.7645162331 0.1303319199 0 1.3917433855 2.3426749292 -0.7027328861 0 -4.7376291468 -0.9184549702 -0.6045686789 0 3.0507771408 1.4324147621 1.4246385914 0 4.4412070262 0.7691869576 2.2676775646 0 4.2888442894 1.2685474733 -0.7497583351 0 5.6926953898 0.6387094303 0.0958039363 0 4.2346360671 -1.3588455537 1.0007688884 0 2.9383433731 -0.6750024728 0.0292254104 0 5.8577567247 2.7614106612 1.41630887 0 4.4334158456 3.3855612752 0.6018328947 0 2.8105530527 -1.0797868943 3.0622932687 0 1.5158625034 -0.4298439477 2.07142799 0 7.0577658607 2.6368569968 -0.7861046204 0 5.6319427556 3.2637615748 -1.5957636675 0 2.6842429007 -3.2632687144 1.8430662757 0 1.1798139867 -2.8443006296 2.6715590972 0 5.8128060758 5.4045094778 -0.270300838 0 7.2894484446 5.097795478 -1.1934710651 0 7.249177535 4.7735981886 0.5442790134 0 -0.1062487085 -0.3589308761 -2.1113336729 0 -1.6542026679 2.3904308551 0.8067655661 0 -3.7630686568 -2.8676636096 -0.5018940254 0 2.0208376045 0.8874796567 -2.1603546495 0 0.4859783571 3.6347192301 0.7637873786 0 2.3302353886 2.8845348467 -0.7197619021 Gaussian 16 27-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C19H23ClN2O2S)] 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 0 355.7334999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;3;4;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0S0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.3642,-1.5692,-.6145;.9781,-2.8532,.277;-1.2893,-2.0028,-.5333;-.83,-1.4052,1.6136;-3.4263,.9541,-.6433;-4.6369,.3948,-.6314;3.908,.7584,1.3082;4.8237,1.3004,.208;3.3925,-.6552,1.0259;5.3046,2.7303,.4682;2.365,-1.1187,2.0601;6.188,3.2917,-.6501;1.8586,-2.5473,1.8712;6.6622,4.7212,-.3792;-.5055,-1.9615,.5995;-2.4154,-1.1983,-.5562;-2.3169,.2095,-.6195;-1.0245,.9326,-.646;.0214,.5104,-1.478;-.8496,2.0674,.157;-3.6503,-1.7933,-.5554;1.2208,1.2174,-1.5077;.3548,2.7645,.1303;1.3917,2.3427,-.7027;-4.7376,-.9185,-.6046;3.0508,1.4324,1.4246;4.4412,.7692,2.2677;4.2888,1.2685,-.7498;5.6927,.6387,.0958;4.2346,-1.3588,1.0008;2.9383,-.675,.0292;5.8578,2.7614,1.4163;4.4334,3.3856,.6018;2.8106,-1.0798,3.0623;1.5159,-.4298,2.0714;7.0578,2.6369,-.7861;5.6319,3.2638,-1.5958;2.6842,-3.2633,1.8431;1.1798,-2.8443,2.6716;5.8128,5.4045,-.2703;7.2894,5.0978,-1.1935;7.2492,4.7736,.5443;-.1062,-.3589,-2.1113;-1.6542,2.3904,.8068;-3.7631,-2.8677,-.5019;2.0208,.8875,-2.1604;.486,3.6347,.7638;2.3302,2.8845,-.7198; oldchk=/home/apulgar/almacen/pesticidas/6_herbicides/pyridate/gaussian/octanol/ #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 pyridate CONF6 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 35 32 16 16 14 14 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 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1348 A 1198 A 1198 1734 1348 100 100 2459.7399878272 48 48 48 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 -0.0560972650 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.506849 0.000000 5.094032 2.553593 0.000000 5.968112 2.674409 2.275372 0.000000 3.872885 5.894160 3.649996 4.171347 0.000000 2.615582 6.550026 4.118826 4.772024 1.333598 0.000000 10.706625 4.763485 6.166617 5.217553 7.591957 8.769766 0.000000 11.579284 5.660851 6.987811 6.423408 8.301013 9.540817 1.530589 0.000000 9.935695 3.349727 5.115245 4.328631 7.202156 8.265544 1.530956 2.557688 0.000000 12.482747 7.066162 8.178358 7.486516 8.978792 10.271166 2.558266 1.530939 3.928032 0.000000 9.140824 2.847952 4.567376 3.238736 6.718889 7.652519 2.543584 3.915046 1.529744 5.098128 0.000000 13.460520 8.109359 9.162703 8.742823 9.894324 11.205753 3.930783 2.561846 5.118814 1.531700 6.435256 0.000000 8.645778 1.846642 3.998390 2.932483 6.819976 7.557124 3.929924 5.134420 2.578183 6.457277 1.527345 7.693767 0.000000 14.467539 9.492620 10.414497 9.881102 10.772045 12.101609 5.112402 3.927687 6.447572 2.554325 7.649888 1.530224 8.998273 0.000000 5.996006 1.760687 1.378117 1.201397 4.310040 4.912830 5.232484 6.260463 4.133044 7.469132 3.329147 8.600000 2.747586 9.848423 0.000000 3.966532 3.866427 1.384236 2.695232 2.379532 2.734647 6.876795 7.696282 6.043966 8.722548 5.450106 9.705024 5.096995 10.838562 2.359247 0.000000 4.420855 4.587057 2.440886 3.131271 1.336295 2.327355 6.539647 7.270737 6.004343 8.100973 5.555613 9.046215 5.589137 10.051724 3.079064 1.412636 0.000000 5.896748 4.381180 2.949514 3.257100 2.401826 3.652158 5.308395 5.921715 4.982592 6.673197 4.797891 7.588512 5.172834 8.573794 3.193207 2.546242 1.481163 0.000000 6.770917 3.912710 2.987760 3.735263 3.574882 4.735924 4.788559 5.150663 4.358029 6.052159 4.545851 6.815273 4.893047 7.939656 3.271677 3.115676 2.508998 1.401559 0.000000 6.650637 5.250460 4.151747 3.765778 2.918753 4.214578 5.066897 5.725151 5.114965 6.197624 4.909899 7.188684 5.618574 7.984753 4.067774 3.691259 2.491585 1.401143 2.419904 0.000000 2.723774 4.820622 2.370379 3.578996 2.757953 2.401472 8.192172 9.053302 7.307245 10.084711 6.593886 11.075077 6.066686 12.199023 3.354382 1.370716 2.406900 3.785935 4.431613 4.822528 0.000000 8.129908 4.451320 4.197669 4.563634 4.734153 5.979726 3.919328 3.991433 3.826501 4.782324 4.415457 5.450733 5.098720 6.569466 4.186437 4.468079 3.784256 2.421868 1.392659 2.789335 5.805103 0.000000 8.029960 5.654063 5.086359 4.581484 4.262902 5.577836 4.247014 4.703304 4.660911 4.961467 4.779598 5.908707 5.788530 6.623536 4.826550 4.883564 3.772063 2.420973 2.789049 1.391811 6.106110 2.413865 0.000000 8.687036 5.303567 5.108822 4.934350 5.014457 6.335863 3.589618 3.700590 3.997302 4.102691 4.534514 4.889493 5.545679 5.791321 4.880701 5.201392 4.279199 2.798198 2.415803 2.416273 6.523033 1.394056 1.395425 0.000000 1.751907 6.098376 3.615535 4.519578 2.286430 1.317424 9.012062 9.849005 8.296141 10.738315 7.588652 11.708807 7.231369 12.720526 4.522041 2.339480 2.670644 4.149122 5.045053 4.961094 1.396466 6.393833 6.327490 6.943617 0.000000 10.090047 4.896842 5.871164 4.811242 6.815938 8.025194 1.096662 2.154271 2.152678 2.771125 2.717081 4.195650 4.178344 5.206925 4.984638 6.381513 5.872506 4.598421 4.295656 4.150065 7.696105 3.463198 3.273843 2.847223 8.384721 0.000000 11.425030 5.392309 6.954715 5.739456 8.390760 9.537099 1.097725 2.161154 2.161226 2.798142 2.813909 4.234120 4.222075 5.249476 5.891463 7.671943 7.370313 6.196007 5.799310 5.842345 8.944740 4.982520 5.024774 4.538549 9.764680 1.756098 0.000000 11.025320 5.385511 6.470260 6.239939 7.722247 8.969139 2.154200 1.097487 2.767192 2.156880 4.158803 2.776657 5.228370 4.206027 5.936259 7.146341 6.691387 5.325000 4.395050 5.278618 8.511304 3.160667 4.299911 3.090171 9.288772 2.507522 3.062270 0.000000 12.277921 5.869688 7.491428 7.001915 9.154295 10.357990 2.160893 1.097956 2.798292 2.159677 4.245081 2.800030 5.291755 4.222806 6.740335 8.339157 8.052942 6.764453 5.887045 6.696746 9.676253 4.785792 5.745732 4.694608 10.569151 3.061944 2.510036 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8.322224 7.559506 6.112550 5.662003 5.463094 9.669848 4.412674 4.152489 3.470054 10.202354 2.530510 3.101695 2.515839 3.063829 4.765297 4.364779 1.755472 0.000000 9.896168 3.776276 5.530726 3.931707 7.534310 8.442873 2.767679 4.226672 2.160050 5.240856 1.097480 6.655739 2.116235 7.767252 4.223626 6.357545 6.442753 5.701666 5.560802 5.634052 7.439042 5.356275 5.422713 5.282205 8.393269 3.008451 2.590203 4.715056 4.478843 2.521065 3.062627 5.171993 5.350410 0.000000 8.402822 3.062916 4.138567 2.581468 5.805990 6.770639 2.777888 4.172263 2.159992 5.187647 1.093492 6.563938 2.154312 7.682658 2.932323 4.790609 4.726547 3.961597 3.964341 3.936613 5.953855 3.951082 3.914061 3.924058 6.819520 2.498461 3.167622 4.305003 4.742450 3.066119 2.500829 5.428198 5.022862 1.755125 0.000000 14.066575 8.260309 9.553210 9.182238 10.619173 11.908599 4.223259 2.786661 5.249348 2.157686 6.650380 1.097234 7.808176 2.160195 8.959207 10.222663 9.685275 8.261216 7.383183 7.983718 11.590585 6.050226 6.766534 5.674267 12.320899 4.732233 4.433978 3.088773 2.575611 5.208514 5.348160 2.511207 3.061722 6.830990 6.948585 0.000000 12.970229 7.910895 8.761803 8.593931 9.396423 10.705552 4.204997 2.786007 5.219853 2.156794 6.576065 1.097368 7.747637 2.159959 8.354066 9.260182 8.571229 7.116534 6.250867 6.820073 10.621476 4.863437 5.574670 4.430033 11.225036 4.374823 4.750467 2.549611 3.123458 5.482969 5.040826 3.062014 2.506139 6.965928 6.635747 1.755428 0.000000 9.528037 2.351901 4.798403 3.981865 7.829852 8.550052 4.237615 5.298818 2.823331 6.684299 2.178991 7.839635 1.093217 9.193144 3.662698 6.002282 6.567811 6.128280 5.688682 6.614176 6.931068 5.783273 6.685356 6.291125 8.159243 4.728517 4.419040 5.462128 5.227729 2.596153 3.170758 6.822761 6.986215 2.504009 3.073363 7.800752 7.944596 0.000000 8.326827 2.403006 4.132264 2.688836 6.828767 7.432057 4.720279 6.043614 3.520802 7.276350 2.180841 8.588700 1.090682 9.828530 2.813019 5.104267 5.690705 5.489110 5.460306 5.879357 5.903204 5.828036 6.212674 6.191565 7.032640 4.831729 4.884373 6.187649 6.255555 3.785506 3.844504 7.408293 7.326723 2.434233 2.510515 8.749220 8.679857 1.767835 0.000000 14.036724 9.584517 10.265357 9.697817 10.261840 11.594079 5.263691 4.248655 6.652719 2.820441 7.737638 2.179180 9.135231 1.095551 9.743486 10.553795 9.654146 8.178525 7.677980 7.463643 11.892843 6.336320 6.076180 5.395148 12.304605 5.126320 5.459747 4.433793 4.781350 7.060397 6.731472 3.135705 2.596052 7.884530 7.614926 3.078292 2.524354 9.454343 9.907675 0.000000 15.205428 10.257341 11.155687 10.774677 11.502137 12.832397 6.043437 4.739672 7.294479 3.507941 8.572128 2.184128 9.865758 1.094677 10.668144 11.585836 10.793848 9.315087 8.599418 8.789227 12.944956 7.209989 7.435461 6.527974 13.460783 6.185131 6.231282 4.885043 4.908696 7.472267 7.331596 3.784097 3.783092 8.736965 8.634156 2.505163 2.504565 10.016780 10.739785 1.768273 0.000000 15.063099 9.877503 10.953834 10.227109 11.400158 12.721386 5.279112 4.249615 6.676710 2.821701 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5.273187 5.884665 6.428640 6.374344 5.685763 5.789503 4.637018 3.401547 3.873324 2.146695 6.950710 3.397510 1.084310 2.154175 7.063276 3.444570 5.110459 4.727724 6.044186 6.248543 5.012721 5.481282 3.958607 5.737015 4.392182 6.825415 5.673274 7.319798 6.789602 5.707591 7.229015 6.861931 4.956440 2.475980 7.870027 4.295780 0.000000 9.769306 5.978550 6.084575 5.816629 6.072033 7.399104 3.335038 3.096427 4.087243 3.206570 4.873914 3.879778 6.036549 4.717513 5.767654 6.262393 5.363014 3.882003 3.397381 3.398165 7.594450 2.151945 2.153934 1.083822 8.026874 2.688175 4.225600 2.539383 4.124926 4.959158 3.687965 4.125696 2.533971 5.500045 4.408974 4.734479 3.436926 6.670000 6.756041 4.322104 5.451304 5.418704 4.288706 4.295366 8.382339 2.481786 2.482938 0.000000 C19H23ClN2O2S 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 0 355.7334999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;3;4;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0S0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.7587,-.7639,.0921;.2756,2.9084,-.8223;2.1552,1.1814,-.8943;1.3782,1.5642,1.2098;3.1367,-2.1144,.3292;4.4626,-1.9821,.3836;-3.7853,.9757,.7474;-4.7584,.3783,-.2719;-2.7944,1.9665,.1309;-5.7211,-.6454,.3355;-1.7397,2.4371,1.134;-6.6694,-1.2762,-.6887;-.7583,3.4774,.598;-7.6264,-2.2976,-.0702;1.3336,1.7889,.0305;2.9315,.1226,-.4556;2.3553,-1.1133,-.0867;.897,-1.3708,-.1178;.119,-.9812,-1.2165;.2875,-2.0313,.9572;4.2931,.2751,-.4183;-1.2466,-1.2538,-1.2389;-1.0794,-2.2924,.9337;-1.8491,-1.9062,-.1643;5.0105,-.8434,.0111;-3.2245,.1635,1.2254;-4.3506,1.4721,1.5468;-4.1844,-.0995,-1.0761;-5.3348,1.1847,-.7442;-3.3368,2.8331,-.2688;-2.2977,1.4885,-.7204;-6.3113,-.1649,1.1271;-5.1418,-1.439,.8261;-2.2355,2.8976,1.9981;-1.1848,1.5764,1.5174;-7.2474,-.4841,-1.1811;-6.0778,-1.7594,-1.4765;-1.2807,4.3489,.1947;-.0723,3.8224,1.3727;-7.0757,-3.1183,.4023;-8.2909,-2.7333,-.8232;-8.2541,-1.8345,.6991;.5811,-.4799,-2.0582;.886,-2.3259,1.8109;4.7677,1.2089,-.6882;-1.8382,-.9554,-2.0966;-1.5452,-2.7934,1.775;-2.914,-2.1072,-.1796; 0.3593285 0.0873193 0.0743001 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= 1198 RedAO= T EigKep= 1.11D-06 NBF= 1198 NBsUse= 1195 1.00D-06 EigRej= 5.68D-07 NBFU= 1195 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= 1291 1288 1291 1291 1291 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1856.60045773286 -1856.67413083176 -0.073673098897 -1856.67398766066 0.000143171093 -1856.67462711543 -0.000639454761 -1856.67466902395 -0.000041908522 -1856.67467428744 -0.000005263490 -1856.67467524936 -0.000000961923 -1856.67467527665 -0.000000027288 -1856.67467528572 -0.000000009077 -1856.67467528597 -0.000000000246 -1856.67467528588 0.000000000094 -1856.67467528608 -0.000000000201 -1856.67467529 12 1.850268107113e+03 -9.281478525491e+03 3.114854533775e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11320963410 LenY= 11319144958 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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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 Cl S O O N N 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 H -0.343801 -0.391715 -0.576174 -0.643766 -0.577997 -0.797991 -0.207643 -0.340385 -0.447631 -0.477637 0.168518 -0.100258 -0.507528 -0.612311 0.891911 0.559020 0.825298 0.952464 -0.503489 -0.485402 0.427666 -0.210594 -0.402639 -0.093039 0.124884 0.185697 0.149764 0.195774 0.149762 0.147254 0.187838 0.153910 0.177149 0.146861 0.169493 0.146321 0.147356 0.188302 0.185079 0.156063 0.145016 0.154714 0.153085 0.163635 0.184550 0.146764 0.151997 0.183856 -0.00000 -5.4118 5.4386 -1.7688 7.8737 -173.1691 -167.4800 -164.6806 14.6889 -8.3738 1.4211 -4.7259 0.9632 3.7626 14.6889 -8.3738 1.4211 -42.3966 103.1020 -2.0736 -53.2079 107.5499 -32.3170 5.6923 -2.7983 14.7176 3.3688 -15464.1652 -3381.6905 -732.6629 317.0182 -114.5808 40.8903 33.1825 -4.8526 -8.1064 -3245.1058 -2639.0718 -686.1960 53.7543 -39.5653 -8.3106 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON APULGAR 2023-04-27T00:00:00.000 0 Single Point pyridate CONF6octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1856.6746753 RMSD=3.910e-09 Dipole=2.765488,-1.3712933,0.2602172 Quadrupole=-11.3314021,7.8789228,3.4524793,8.1082061,1.0770582,1.175151 PG=C01 [X(C19H23Cl1N2O2S1)] 0 -6.3641677424 -1.5691854273 -0.6145429609 0 0.9781236494 -2.8531665396 0.2770484521 0 -1.2892779462 -2.0028377363 -0.5333008871 0 -0.8300144257 -1.4051542038 1.6135965605 0 -3.4262638986 0.954132836 -0.6432577632 0 -4.6368539798 0.3948335246 -0.6314485731 0 3.9079873641 0.7583942446 1.3082189597 0 4.8237201672 1.3003685165 0.2080374585 0 3.3924564161 -0.6552332515 1.0258853721 0 5.304623493 2.7303357396 0.4682321923 0 2.3649854094 -1.118746197 2.0600881689 0 6.1879573342 3.2917286984 -0.6500986661 0 1.8586055504 -2.5472690191 1.8711833898 0 6.6621753218 4.721178567 -0.3792188288 0 -0.5054681617 -1.9615235662 0.5994580535 0 -2.4154476048 -1.1982702355 -0.5561677368 0 -2.3169202843 0.2094999508 -0.6195308597 0 -1.024535672 0.9326090629 -0.6459883527 0 0.0213625103 0.5104257492 -1.477988768 0 -0.8495808686 2.0674438834 0.1569695925 0 -3.6502739979 -1.7933044917 -0.5554332471 0 1.2208368514 1.2174441079 -1.5077405851 0 0.3547942157 2.7645162331 0.1303319199 0 1.3917433855 2.3426749292 -0.7027328861 0 -4.7376291468 -0.9184549702 -0.6045686789 0 3.0507771408 1.4324147621 1.4246385914 0 4.4412070262 0.7691869576 2.2676775646 0 4.2888442894 1.2685474733 -0.7497583351 0 5.6926953898 0.6387094303 0.0958039363 0 4.2346360671 -1.3588455537 1.0007688884 0 2.9383433731 -0.6750024728 0.0292254104 0 5.8577567247 2.7614106612 1.41630887 0 4.4334158456 3.3855612752 0.6018328947 0 2.8105530527 -1.0797868943 3.0622932687 0 1.5158625034 -0.4298439477 2.07142799 0 7.0577658607 2.6368569968 -0.7861046204 0 5.6319427556 3.2637615748 -1.5957636675 0 2.6842429007 -3.2632687144 1.8430662757 0 1.1798139867 -2.8443006296 2.6715590972 0 5.8128060758 5.4045094778 -0.270300838 0 7.2894484446 5.097795478 -1.1934710651 0 7.249177535 4.7735981886 0.5442790134 0 -0.1062487085 -0.3589308761 -2.1113336729 0 -1.6542026679 2.3904308551 0.8067655661 0 -3.7630686568 -2.8676636096 -0.5018940254 0 2.0208376045 0.8874796567 -2.1603546495 0 0.4859783571 3.6347192301 0.7637873786 0 2.3302353886 2.8845348467 -0.7197619021