Gaussian 16 GINC-DEPAZ16 ALCAMI Optimization dimethametryn CONF47 octanol EM64L-G16RevC.01 6-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 69 69 508 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C11H21N5S)] C1[X(C11H21N5S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 234.2161999999999 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;2;3;4;5;6;1;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8552,2.9723,.0972;2.0772,.1621,.5014;.0736,-.9639,.3473;.1783,1.4019,.322;-1.9603,-1.9764,.1806;-1.9106,.3169,.1285;3.7423,-1.2802,-.6374;2.9199,-1.011,.6356;2.8435,-1.5996,-1.8256;4.704,-.1486,-.9837;3.7849,-.8739,1.8823;.7451,.1831,.3904;-1.2474,-.8464,.2177;-1.1328,1.3797,.1916;-3.3854,-2.0492,-.0557;-3.765,-1.952,-1.5247;-3.6092,2.6024,-.0747;4.3385,-2.1737,-.4202;2.2534,-1.862,.7779;2.1529,-2.4153,-1.6042;2.2514,-.7337,-2.1291;3.4381,-1.9007,-2.6904;4.1734,.7778,-1.2166;5.4092,.0636,-.1785;5.2949,-.4058,-1.8647;3.1657,-.8317,2.7792;4.4562,-1.7284,1.9802;4.3987,.0285,1.8621;2.5226,1.0668,.5416;-1.4319,-2.8346,.1855;-3.7269,-2.9994,.3546;-3.8831,-1.2654,.5145;-4.8466,-2.0357,-1.6413;-3.4569,-.9978,-1.9526;-3.304,-2.7513,-2.1067;-4.1149,3.5642,-.1497;-3.9962,2.0728,.7927;-3.8151,2.0319,-.9766; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6478403/Gau-1168050.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6478403/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization dimethametryn CONF47 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 32 14 14 14 14 14 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 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 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 -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 1 1 2 2 2 3 3 4 4 5 5 5 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 11 15 15 15 16 16 16 17 17 17 14 17 8 12 29 12 13 12 14 13 15 30 13 14 8 9 10 18 11 19 20 21 22 23 24 25 26 27 28 16 31 32 33 34 35 36 37 38 1.7513 1.8008 1.4506 1.3369 1.0092 1.3298 1.3325 1.3459 1.3178 1.3365 1.4464 1.0079 1.3421 1.3185 1.5393 1.5237 1.5249 1.0959 1.5237 1.0902 1.0915 1.0919 1.0918 1.0927 1.0912 1.0916 1.0906 1.091 1.0915 1.5204 1.0899 1.0896 1.0911 1.0902 1.0909 1.0893 1.0875 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 8 8 12 12 12 13 13 15 13 8 8 8 9 9 10 2 2 2 7 7 11 7 7 7 20 20 21 7 7 7 23 23 24 8 8 8 26 26 27 2 2 3 3 3 5 1 1 4 5 5 5 16 16 31 15 15 15 33 33 34 1 1 1 36 36 37 1 2 2 2 3 4 5 5 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 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 12 29 29 13 14 15 30 30 14 9 10 18 10 18 18 7 11 19 11 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 3 4 4 5 6 6 4 6 6 16 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 102.7144 126.8157 117.6991 115.4057 115.3218 114.1244 124.9333 116.1106 118.3266 113.8347 111.4938 113.26 105.627 110.5167 107.7384 107.8731 112.0467 109.4379 106.7491 112.8996 107.3382 108.085 111.8157 111.7412 110.7382 107.8132 107.4101 107.0922 111.7977 112.6052 110.479 107.8288 106.8872 106.9534 110.732 110.6267 112.2366 107.8043 107.6097 107.653 119.4928 115.9774 124.5287 117.1897 124.9423 117.8672 113.602 119.1543 127.2437 113.6185 106.9244 109.1666 109.9515 110.2231 106.6783 110.2322 111.3842 111.2895 107.7815 107.7994 108.2112 106.1049 111.7443 111.8124 108.6518 108.5653 109.8036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 14 14 14 12 12 12 29 29 29 8 8 29 29 13 13 12 12 14 14 12 12 15 15 30 30 13 13 13 30 30 30 14 14 13 13 9 9 9 10 10 10 18 18 18 8 8 8 10 10 10 18 18 18 8 8 8 9 9 9 18 18 18 2 2 2 7 7 7 19 19 19 5 5 5 31 31 31 32 32 32 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 14 14 17 17 17 8 8 8 8 8 8 12 12 12 12 12 12 13 13 12 12 14 14 13 13 13 13 15 15 15 15 15 15 13 13 14 14 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 16 16 16 16 16 16 16 16 16 4 6 36 37 38 7 11 19 7 11 19 3 4 3 4 2 4 5 6 2 3 1 6 3 6 3 6 16 31 32 16 31 32 3 5 1 4 2 11 19 2 11 19 2 11 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 33 34 35 33 34 35 33 34 35 179.9267 -0.0509 -179.3985 62.3373 -61.2017 108.9935 -124.9838 -8.2415 -74.4127 51.61 168.3523 -2.512 177.8512 -179.1733 1.1899 -179.1303 0.4733 -179.5046 0.1772 178.9612 -0.655 -179.7571 0.2183 -175.0849 5.2102 -4.3684 175.9267 80.539 -157.9717 -42.9247 -89.9892 31.5001 146.5471 -0.551 179.1288 -179.6864 0.3393 -63.6413 172.2462 53.2402 61.7576 -62.355 178.6391 179.6049 55.4923 -63.5136 -53.7113 67.2444 -173.459 179.3812 -59.6632 59.6335 61.7513 -177.293 -57.9963 -63.6893 57.892 177.408 62.2324 -176.1863 -56.6702 179.7795 -58.6392 60.8768 62.8233 -177.7175 -57.456 -171.6437 -52.1845 68.077 -53.0717 66.3874 -173.351 178.7058 -61.6999 59.1502 58.9207 178.515 -60.6348 -58.409 61.1853 -177.9645 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 525 A 508 A 794 525 1386.6058961985 38 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= 508 RedAO= T EigKep= 7.48D-06 NBF= 508 NBsUse= 508 1.00D-06 EigRej= -1.00D+00 NBFU= 508 Berny optimization. local minimum Step number 12 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00165 0.00186 0.00368 0.00390 0.00428 0.00467 0.00499 0.00884 0.01048 0.01136 0.01658 0.02502 0.02517 0.02535 0.02559 0.02565 0.02728 0.03374 0.03575 0.04087 0.04237 0.04631 0.04981 0.05046 0.05097 0.05364 0.05431 0.05518 0.05563 0.05615 0.05639 0.05655 0.05684 0.05732 0.06293 0.09629 0.09755 0.10348 0.12982 0.13203 0.15843 0.15898 0.15979 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16011 0.16030 0.16037 0.16086 0.16407 0.16856 0.17366 0.17732 0.19037 0.21653 0.22004 0.22062 0.22778 0.24882 0.25002 0.25005 0.25088 0.25894 0.27447 0.28601 0.29647 0.29980 0.30115 0.30247 0.31163 0.33940 0.34194 0.34569 0.34602 0.34617 0.34630 0.34653 0.34664 0.34692 0.34705 0.34728 0.34773 0.34797 0.34822 0.34844 0.34875 0.34991 0.35103 0.35753 0.37948 0.38182 0.39382 0.46203 0.46464 0.51780 0.54977 0.57194 0.57567 0.57843 0.59833 0.61614 0.63949 -6.37337117e-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 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 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 3.35897 3.44812 2.76926 2.54427 1.91021 2.53311 2.54191 2.57120 2.51019 2.54726 2.76085 1.90914 2.55816 2.51275 2.92983 2.89666 2.89887 2.07352 2.89419 2.06000 2.06753 2.06818 2.06830 2.06975 2.06589 2.06768 2.06615 2.06673 2.06701 2.88796 2.06398 2.06181 2.06836 2.06502 2.06759 2.06338 2.05861 2.05843 1.78690 2.21781 2.05560 2.00959 2.01082 1.99215 2.18248 2.01945 2.06613 1.98632 1.94006 1.97618 1.84075 1.93071 1.88494 1.88603 1.95050 1.90751 1.85449 1.97798 1.87478 1.89334 1.94643 1.93858 1.93130 1.88298 1.88422 1.87777 1.94097 1.96053 1.92415 1.88736 1.87183 1.87556 1.92460 1.92792 1.94887 1.89084 1.88379 1.88610 2.08832 2.02151 2.17334 2.04260 2.18279 2.05777 1.98577 2.07651 2.22090 1.97906 1.86253 1.89378 1.92462 1.92518 1.87479 1.92135 1.93413 1.93545 1.88960 1.88894 1.89307 1.84288 1.93579 1.93582 1.91239 1.91211 1.92316 3.13937 0.00124 3.14142 1.07120 -1.07186 1.89313 -2.18640 -0.14673 -1.27029 0.93337 2.97304 -0.01484 3.13070 -3.13510 0.01044 -3.13434 0.00294 -3.12996 0.00460 3.13325 -0.00418 -3.13985 -0.00206 -3.04763 0.10048 -0.09588 3.05222 1.39571 -2.76506 -0.74967 -1.55140 0.57102 2.58641 -0.00978 3.12473 -3.13707 0.00850 -1.13412 2.98447 0.89344 1.05178 -1.11282 3.07934 3.11052 0.94593 -1.14511 -0.96837 1.13270 -3.06607 3.10370 -1.07842 1.00599 1.04296 -3.13915 -1.05474 -1.11548 1.00261 3.09383 1.07544 -3.08965 -0.99843 3.13550 -1.02958 1.06164 1.08299 -3.11067 -1.01126 -3.01235 -0.92283 1.17658 -0.93194 1.15758 -3.02619 3.11837 -1.07496 1.02850 1.03108 3.12093 -1.05880 -1.03685 1.05300 -3.12673 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 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-0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00003 0.00003 -0.00008 0.00004 0.00005 0.00004 -0.00012 -0.00014 -0.00015 -0.00044 -0.00046 -0.00047 -0.00013 -0.00021 0.00018 0.00010 -0.00006 0.00004 -0.00009 0.00002 0.00002 -0.00008 -0.00005 0.00007 -0.00003 -0.00013 0.00014 0.00004 -0.00000 -0.00001 -0.00001 -0.00018 -0.00018 -0.00019 -0.00002 0.00009 0.00010 -0.00003 0.00011 0.00015 0.00015 0.00011 0.00014 0.00014 0.00011 0.00014 0.00014 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00000 0.00000 0.00000 0.00014 0.00014 0.00013 0.00014 0.00013 0.00013 0.00015 0.00014 0.00014 0.00007 0.00007 0.00007 0.00005 0.00005 0.00005 0.00007 0.00006 0.00006 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00003 3.35899 3.44817 2.76927 2.54426 1.91021 2.53310 2.54190 2.57121 2.51018 2.54724 2.76086 1.90914 2.55817 2.51273 2.92981 2.89666 2.89887 2.07353 2.89419 2.06001 2.06753 2.06819 2.06830 2.06975 2.06590 2.06769 2.06615 2.06673 2.06701 2.88797 2.06399 2.06181 2.06836 2.06502 2.06759 2.06337 2.05861 2.05843 1.78687 2.21782 2.05559 2.00959 2.01085 1.99217 2.18249 2.01947 2.06612 1.98635 1.94007 1.97615 1.84076 1.93072 1.88494 1.88604 1.95050 1.90749 1.85451 1.97797 1.87479 1.89333 1.94644 1.93860 1.93130 1.88297 1.88421 1.87776 1.94097 1.96053 1.92416 1.88735 1.87183 1.87555 1.92461 1.92794 1.94888 1.89082 1.88378 1.88608 2.08832 2.02154 2.17332 2.04262 2.18276 2.05778 1.98578 2.07652 2.22088 1.97906 1.86253 1.89379 1.92461 1.92518 1.87478 1.92136 1.93414 1.93545 1.88958 1.88893 1.89306 1.84286 1.93577 1.93580 1.91241 1.91213 1.92319 3.13940 0.00116 3.14146 1.07124 -1.07182 1.89301 -2.18654 -0.14688 -1.27073 0.93291 2.97257 -0.01497 3.13048 -3.13492 0.01053 -3.13440 0.00298 -3.13006 0.00462 3.13326 -0.00426 -3.13990 -0.00199 -3.04765 0.10035 -0.09574 3.05226 1.39571 -2.76507 -0.74968 -1.55157 0.57084 2.58622 -0.00980 3.12482 -3.13697 0.00847 -1.13401 2.98462 0.89358 1.05189 -1.11267 3.07948 3.11063 0.94606 -1.14497 -0.96838 1.13269 -3.06608 3.10370 -1.07840 1.00601 1.04296 -3.13915 -1.05473 -1.11534 1.00275 3.09396 1.07558 -3.08951 -0.99830 3.13565 -1.02944 1.06177 1.08306 -3.11060 -1.01119 -3.01230 -0.92277 1.17663 -0.93187 1.15765 -3.02613 3.11838 -1.07495 1.02851 1.03109 3.12094 -1.05878 -1.03683 1.05303 -3.12670 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.000868 0.000242 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.292157e-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 1 1 2 2 2 3 3 4 4 5 5 5 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 11 15 15 15 16 16 16 17 17 17 14 17 8 12 29 12 13 12 14 13 15 30 13 14 8 9 10 18 11 19 20 21 22 23 24 25 26 27 28 16 31 32 33 34 35 36 37 38 1.7775 1.8247 1.4654 1.3464 1.0108 1.3405 1.3451 1.3606 1.3283 1.348 1.461 1.0103 1.3537 1.3297 1.5504 1.5328 1.534 1.0973 1.5315 1.0901 1.0941 1.0944 1.0945 1.0953 1.0932 1.0942 1.0934 1.0937 1.0938 1.5282 1.0922 1.0911 1.0945 1.0928 1.0941 1.0919 1.0894 1.0893 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 8 8 12 12 12 13 13 15 13 8 8 8 9 9 10 2 2 2 7 7 11 7 7 7 20 20 21 7 7 7 23 23 24 8 8 8 26 26 27 2 2 3 3 3 5 1 1 4 5 5 5 16 16 31 15 15 15 33 33 34 1 1 1 36 36 37 1 2 2 2 3 4 5 5 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 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 12 29 29 13 14 15 30 30 14 9 10 18 10 18 18 7 11 19 11 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 3 4 4 5 6 6 4 6 6 16 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 102.3818 127.0713 117.7773 115.1408 115.2117 114.1417 125.0466 115.7059 118.3808 113.8079 111.1571 113.2266 105.4674 110.6216 107.999 108.0616 111.7553 109.2925 106.2546 113.3297 107.417 108.4803 111.5223 111.0722 110.6553 107.8867 107.958 107.5885 111.2094 112.3301 110.2456 108.1377 107.2477 107.4614 110.2714 110.4618 111.6618 108.3371 107.9333 108.0656 119.6521 115.8241 124.5234 117.0321 125.0649 117.9018 113.7765 118.9753 127.248 113.3919 106.7151 108.5056 110.2724 110.3045 107.4176 110.0855 110.8177 110.8929 108.2659 108.2284 108.4647 105.5895 110.9125 110.9144 109.572 109.5558 110.1887 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 14 14 14 12 12 12 29 29 29 8 8 29 29 13 13 12 12 14 14 12 12 15 15 30 30 13 13 13 30 30 30 14 14 13 13 9 9 9 10 10 10 18 18 18 8 8 8 10 10 10 18 18 18 8 8 8 9 9 9 18 18 18 2 2 2 7 7 7 19 19 19 5 5 5 31 31 31 32 32 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 14 14 17 17 17 8 8 8 8 8 8 12 12 12 12 12 12 13 13 12 12 14 14 13 13 13 13 15 15 15 15 15 15 13 13 14 14 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 16 16 16 16 16 16 16 16 4 6 36 37 38 7 11 19 7 11 19 3 4 3 4 2 4 5 6 2 3 1 6 3 6 3 6 16 31 32 16 31 32 3 5 1 4 2 11 19 2 11 19 2 11 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 33 34 35 33 34 35 33 34 179.8727 0.0708 179.9902 61.3751 -61.413 108.4685 -125.2713 -8.4068 -72.782 53.4782 170.3427 -0.8504 179.3758 -179.6282 0.598 -179.5844 0.1686 -179.3338 0.2636 179.5218 -0.2397 -179.9003 -0.118 -174.6161 5.7569 -5.4938 174.8792 79.9682 -158.4264 -42.9528 -88.8884 32.7171 148.1906 -0.5603 179.0338 -179.741 0.4867 -64.9804 170.9975 51.1901 60.2625 -63.7596 176.4329 178.2197 54.1976 -65.6099 -55.4833 64.899 -175.6728 177.8287 -61.789 57.6393 59.7573 -179.8603 -60.4321 -63.9125 57.4455 177.2635 61.6181 -177.0239 -57.2059 179.6512 -58.9908 60.8272 62.0508 -178.2283 -57.9411 -172.595 -52.8741 67.4132 -53.3962 66.3247 -173.388 178.6696 -61.5906 58.9284 59.0765 178.8163 -60.6647 -59.4071 60.3327 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0355157867 PCM SMD-Coulomb. 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6.704914 0.000000 2.436215 6.406989 5.120444 4.274469 4.587942 2.806172 8.599802 7.626543 8.233272 9.164783 8.448689 5.145549 4.060969 3.014823 4.272287 4.673175 1.089372 9.493579 7.435857 8.079766 7.431450 9.143587 8.491163 9.668200 9.987810 8.026925 9.402478 8.756709 6.630571 5.588408 5.123121 3.365139 4.880946 4.164899 5.692486 1.782103 0.000000 2.436173 6.402380 5.121029 4.273615 4.597715 2.805815 8.308535 7.624568 7.677574 8.808031 8.690737 5.144247 4.063454 3.015157 4.238783 4.053018 1.089276 9.255752 7.474891 7.575545 6.765002 8.448925 8.071522 9.471345 9.484828 8.483775 9.621576 8.978660 6.626804 5.571753 5.242589 3.643210 4.283215 3.225558 4.973243 1.781846 1.786699 0.000000 C11H21N5S 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 0 234.2161999999999 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0.5762359 0.2336323 0.1886034 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= 521 521 521 521 521 MxSgAt= 38 MxSgA2= 38. 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= 508 RedAO= T EigKep= 8.68D-06 NBF= 508 NBsUse= 508 1.00D-06 EigRej= -1.00D+00 NBFU= 508 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= 521 521 521 521 521 MxSgAt= 38 MxSgA2= 38. 1 1.99786977e-01 1.63146752e+00 -2.22591591e-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 16 7 7 7 7 7 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 0.001808035 0.012508510 -0.000116758 0.005776065 0.004143942 0.000571629 0.005818103 -0.010091330 0.000764915 0.006625419 0.009924789 0.000165476 -0.000601314 -0.008124581 0.001273619 -0.011389154 -0.000022789 -0.001531552 0.002133290 -0.002074051 -0.001305191 0.001638792 -0.005859850 0.002486813 -0.002195264 -0.001799553 -0.003659928 0.003726604 0.002919074 -0.000779225 0.002473295 -0.000285710 0.004090693 0.003229617 -0.001154140 0.000190599 -0.000906046 -0.000947357 0.000119095 -0.002190322 0.003086705 0.000209015 -0.007129812 -0.001655008 0.001417089 -0.001507526 0.000640434 -0.003550898 -0.008348949 -0.000585440 -0.000551934 0.000492406 -0.000918322 0.000570317 -0.000586289 0.000335963 -0.000359225 -0.001251112 -0.001156744 0.000855743 -0.001051048 0.001736790 0.000477462 0.001543371 -0.000301578 -0.001449788 -0.001667974 0.001236088 -0.000114588 0.000721345 0.000088100 0.001356349 0.000720781 -0.000802008 -0.001724916 -0.001794026 0.000281604 0.001226453 0.001173384 -0.001674994 -0.000162883 0.000480257 0.001638716 -0.000679548 0.000400978 0.001423276 -0.000033564 0.001374905 -0.001438262 -0.000091172 -0.000376684 -0.001892513 0.000537425 0.000157621 0.001529587 0.000538110 -0.002503904 -0.000266515 0.000126568 0.001063447 0.001762901 -0.000043078 0.001457715 -0.001782493 -0.000708684 -0.000246476 0.002429691 0.000013435 0.000271617 -0.001315675 0.001511603 0.000658853 -0.001537254 -0.001639475 0.012508510 0.003052438 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1104.10562550452 -1104.10562632732 -0.000000822799 -1104.10562632779 -0.000000000470 -1104.10562633692 -0.000000009133 -1104.10562633717 -0.000000000251 -1104.10562633725 -0.000000000077 -1104.10562633731 -0.000000000065 -1104.10562634 7 1.100309282631e+03 -5.340693673628e+03 1.760328453725e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415016081 LenY= 1414739931 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) PT42591.200S Fri Sep 6 22:02:15 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S N N N N N 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 -0.107371 -0.168588 -0.317687 -0.080189 -0.287250 -0.158573 0.204129 -0.005496 -0.626553 -0.571223 -0.550253 0.227902 0.238693 -0.245386 -0.136084 -0.437803 -0.742360 0.141239 0.181356 0.146657 0.153670 0.150118 0.150048 0.149059 0.149185 0.158835 0.154918 0.157419 0.352919 0.326952 0.163145 0.168011 0.151164 0.151752 0.149072 0.203398 0.203834 0.201338 -0.00000 -88.85579 -14.33542 -14.33196 -14.30207 -14.30161 -14.29865 -10.28184 -10.28110 -10.27275 -10.20377 -10.20145 -10.18928 -10.16889 -10.15484 -10.15457 -10.14989 -10.14789 -7.94217 -5.90601 -5.90183 -5.89651 -1.03122 -0.96714 -0.93711 -0.88345 -0.86901 -0.79946 -0.78888 -0.75398 -0.73645 -0.68727 -0.67820 -0.66534 -0.63678 -0.61480 -0.61157 -0.58095 -0.54590 -0.53089 -0.50817 -0.47383 -0.46979 -0.45722 -0.44905 -0.44250 -0.43484 -0.43028 -0.42483 -0.41585 -0.41077 -0.39869 -0.38742 -0.38104 -0.37942 -0.37334 -0.36909 -0.36127 -0.35573 -0.34965 -0.34659 -0.33359 -0.32762 -0.32246 -0.32044 -0.27437 -0.26608 -0.24571 -0.23948 -0.23563 -0.02298 -0.00260 0.00071 0.00730 0.01673 0.02005 0.02259 0.02746 0.03383 0.03593 0.04026 0.05037 0.05231 0.05326 0.05674 0.06061 0.06379 0.06762 0.07395 0.07689 0.08045 0.08111 0.08409 0.08765 0.09265 0.09537 0.09631 0.10272 0.10472 0.10921 0.11385 0.11597 0.11898 0.12081 0.12505 0.12864 0.13183 0.13593 0.14276 0.14868 0.15150 0.15504 0.15688 0.15926 0.16736 0.17227 0.17489 0.17928 0.18392 0.18519 0.18845 0.18989 0.19282 0.19796 0.19980 0.20391 0.20806 0.21124 0.21613 0.21830 0.22037 0.22465 0.22591 0.23502 0.23597 0.23893 0.24231 0.24704 0.24969 0.25150 0.25459 0.25853 0.26136 0.26381 0.26584 0.27091 0.27418 0.27679 0.28073 0.28432 0.28852 0.29515 0.29672 0.29883 0.30372 0.30787 0.31406 0.31624 0.32234 0.32550 0.33347 0.33765 0.34388 0.34611 0.34940 0.35414 0.36076 0.36758 0.36864 0.37678 0.38315 0.38705 0.39411 0.40177 0.40522 0.41257 0.41485 0.42391 0.43135 0.43484 0.43875 0.45038 0.46371 0.46658 0.47449 0.47724 0.49160 0.50625 0.51016 0.51929 0.52919 0.55075 0.55464 0.56159 0.56800 0.58294 0.58341 0.58848 0.60396 0.60659 0.60993 0.61660 0.61986 0.63915 0.64499 0.64738 0.65356 0.65995 0.66277 0.66678 0.67398 0.67758 0.68561 0.68669 0.68901 0.69604 0.70801 0.71367 0.71746 0.72448 0.72825 0.73316 0.74145 0.74776 0.75210 0.75558 0.76678 0.77356 0.78486 0.79153 0.79614 0.79870 0.80395 0.81575 0.82610 0.82636 0.84302 0.84980 0.85944 0.86657 0.87587 0.88245 0.89352 0.90865 0.91442 0.92647 0.93649 0.94110 0.95527 0.96164 0.96727 0.96954 0.98034 0.99453 0.99785 1.00667 1.02014 1.02790 1.04726 1.05773 1.07071 1.08023 1.08467 1.08946 1.10591 1.12074 1.12919 1.15010 1.15984 1.16576 1.17312 1.19399 1.20523 1.21889 1.23618 1.24124 1.25037 1.25884 1.29027 1.31866 1.33341 1.35265 1.36629 1.37890 1.39615 1.40235 1.41196 1.41433 1.42616 1.43600 1.45631 1.46489 1.47660 1.48550 1.49024 1.52113 1.53176 1.53844 1.54959 1.55191 1.55464 1.55970 1.56180 1.57990 1.58693 1.59859 1.60297 1.61021 1.61186 1.61846 1.62089 1.63303 1.63847 1.64919 1.65715 1.66023 1.66608 1.67280 1.67898 1.68996 1.69972 1.70332 1.71533 1.72432 1.73020 1.73925 1.74785 1.75509 1.77077 1.78083 1.78238 1.79916 1.80132 1.81644 1.81843 1.82653 1.83608 1.84723 1.86073 1.87820 1.90054 1.91408 1.92907 1.94099 1.94985 1.95922 1.97580 1.99876 2.01495 2.02898 2.04505 2.04718 2.05311 2.06106 2.09023 2.10342 2.10935 2.12046 2.14576 2.15763 2.16281 2.17606 2.17696 2.19217 2.20226 2.21189 2.21395 2.24508 2.25554 2.27142 2.29968 2.32161 2.32443 2.33326 2.34465 2.36030 2.36811 2.39617 2.41732 2.44079 2.45560 2.46121 2.47103 2.47599 2.48747 2.49540 2.50150 2.50495 2.51222 2.52429 2.52875 2.54115 2.54348 2.54883 2.55546 2.56636 2.57381 2.58083 2.58536 2.59154 2.60461 2.61356 2.61876 2.63395 2.63655 2.64404 2.66178 2.67371 2.69250 2.69654 2.71453 2.71838 2.72535 2.73368 2.74134 2.75401 2.77449 2.77994 2.79713 2.79993 2.81235 2.82362 2.83238 2.85599 2.86953 2.87949 2.89006 2.89803 2.91355 2.92109 2.94074 2.95189 2.97230 2.97351 2.98158 3.00219 3.03533 3.04815 3.06570 3.08244 3.11884 3.18897 3.20302 3.23143 3.28845 3.29599 3.33803 3.35014 3.46238 3.48813 3.56108 3.62082 3.64228 3.67040 3.69547 3.72759 3.74409 3.76642 3.78114 3.79123 3.80989 3.81174 3.82347 3.82735 3.83856 3.84802 3.85546 3.86308 3.93710 3.94670 3.96314 3.97211 3.98856 4.02957 4.18746 4.23057 4.30783 4.33911 4.36498 4.46261 4.48085 4.78153 4.81685 4.86815 4.88547 5.14801 5.30161 5.32640 7.98753 17.31812 17.49547 17.52987 23.80140 23.84294 23.87512 23.87878 23.88823 23.90992 23.92559 23.98088 23.98175 23.98901 23.99911 35.50731 35.63636 35.67287 35.74752 35.76144 189.16431 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 S N N N N N 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 -0.130697 -0.179010 -0.302970 -0.077805 -0.284721 -0.152945 0.210349 -0.008561 -0.628899 -0.573760 -0.548635 0.206147 0.214948 -0.213493 -0.139137 -0.438190 -0.728596 0.141048 0.181027 0.147347 0.154705 0.150577 0.150416 0.149670 0.150018 0.159843 0.155808 0.158254 0.351584 0.324208 0.165072 0.169426 0.152538 0.153045 0.150049 0.203789 0.204891 0.202660 -0.00000 2.19071272e-01 1.66791648e+00 -1.85152347e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5568 4.2394 -0.4706 4.3017 -88.8607 -109.6750 -115.2314 -6.4262 -1.3113 -1.3958 15.7284 -5.0860 -10.6424 -6.4262 -1.3113 -1.3958 -32.7280 64.5106 -3.8037 -17.4845 -4.2544 -3.8549 0.3068 4.9175 -9.7035 6.5531 -5289.6672 -1958.2021 -696.7007 71.9021 -32.7976 -92.9147 -39.8118 6.1518 -1.7951 -1174.3489 -1067.6937 -466.7224 -18.3732 0.8963 -1.5029 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1104.1056263 3.726E-9 6.269E-6 12.7987437,-4.7455979,-8.0531458,1.0570336,2.1370662,-0.633285 C01 [X(C11H21N5S1)] -0.1327571 -1.6842008 -0.100311 0.000010829 0.000009415 0.000007442 -0.000003070 -0.000004257 -0.000001679 -0.000002147 0.000019497 0.000000084 -0.000021054 0.000000612 0.000008638 0.000004599 0.000010606 -0.000005068 0.000011253 0.000008956 0.000001291 -0.000004544 0.000000582 -0.000000409 0.000002294 0.000003103 -0.000006914 0.000003184 0.000005589 0.000006533 -0.000006185 -0.000005197 0.000002794 -0.000004923 -0.000000983 -0.000010937 0.000015924 -0.000015523 -0.000016901 -0.000005270 -0.000022808 0.000015901 0.000001525 0.000000341 -0.000008140 0.000005871 -0.000001795 -0.000005151 0.000001616 0.000001066 0.000007195 -0.000014862 -0.000008421 0.000002695 0.000001160 -0.000002664 -0.000002635 0.000000033 -0.000005475 0.000003270 -0.000001626 -0.000000602 -0.000003835 -0.000002995 0.000001780 -0.000003956 -0.000000951 0.000001723 -0.000005563 -0.000000806 0.000004118 0.000000652 0.000002121 0.000002377 0.000000725 0.000002486 0.000002139 -0.000002062 0.000001439 -0.000002930 0.000002508 0.000002768 -0.000002570 0.000000371 0.000004252 0.000000107 0.000002016 0.000001894 -0.000000010 0.000007604 -0.000002477 -0.000003533 -0.000001629 -0.000001935 -0.000001890 0.000000457 -0.000002216 -0.000001053 0.000002287 -0.000002493 0.000001670 -0.000003083 -0.000001235 0.000003756 -0.000002724 -0.000000667 0.000000312 -0.000003805 0.000002356 0.000001266 0.000004946 0.000001699 -0.000000204 0.000005460 0.000002153 0.000000897 0.000001622 234.2161999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;2;3;4;5;6;1;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8617,3.0132,.0761;2.0944,.1519,.5217;.0704,-.9765,.3618;.1883,1.4108,.3162;-1.9868,-1.9847,.2011;-1.9243,.3279,.1296;3.7759,-1.2779,-.646;2.9492,-1.0322,.6424;2.8652,-1.6151,-1.8319;4.7103,-.1129,-.9965;3.8116,-.9075,1.9019;.7538,.176,.3991;-1.262,-.8486,.2289;-1.1335,1.3954,.1863;-3.4247,-2.0567,-.0474;-3.7899,-1.9635,-1.5284;-3.638,2.632,-.094;4.3951,-2.1583,-.4329;2.2777,-1.882,.7661;2.2185,-2.4695,-1.6111;2.2243,-.7662,-2.0897;3.4596,-1.8617,-2.7173;4.1426,.7953,-1.2255;5.4087,.1173,-.1876;5.3035,-.3568,-1.883;3.1782,-.8674,2.7922;4.4805,-1.7678,1.994;4.4245,-.0017,1.8835;2.5395,1.059,.5486;-1.4551,-2.8437,.1963;-3.7681,-3.0067,.368;-3.9135,-1.259,.514;-4.874,-2.0466,-1.6542;-3.4688,-1.0071,-1.9482;-3.3166,-2.7686,-2.0984;-4.14,3.5989,-.1664;-4.0056,2.0944,.7792;-3.8269,2.0545,-.9981; Gaussian 16 GINC-DEPAZ16 ALCAMI Optimization dimethametryn CONF47 octanol EM64L-G16RevC.01 108 C1[X(C11H21N5S)] 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 0 234.2161999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;2;3;4;5;6;1;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8617,3.0132,.0761;2.0944,.1519,.5217;.0704,-.9765,.3618;.1883,1.4108,.3162;-1.9868,-1.9847,.2011;-1.9243,.3279,.1296;3.7759,-1.2779,-.646;2.9492,-1.0322,.6424;2.8652,-1.6151,-1.8319;4.7103,-.1129,-.9965;3.8116,-.9075,1.9019;.7538,.176,.3991;-1.262,-.8486,.2289;-1.1335,1.3954,.1863;-3.4247,-2.0567,-.0474;-3.7899,-1.9635,-1.5284;-3.638,2.632,-.094;4.3951,-2.1583,-.4329;2.2777,-1.882,.7661;2.2185,-2.4695,-1.6111;2.2243,-.7662,-2.0897;3.4596,-1.8617,-2.7173;4.1426,.7953,-1.2255;5.4087,.1173,-.1876;5.3035,-.3568,-1.883;3.1782,-.8674,2.7922;4.4805,-1.7678,1.994;4.4245,-.0017,1.8835;2.5395,1.059,.5486;-1.4551,-2.8437,.1963;-3.7681,-3.0067,.368;-3.9135,-1.259,.514;-4.874,-2.0466,-1.6542;-3.4688,-1.0071,-1.9482;-3.3166,-2.7686,-2.0984;-4.14,3.5989,-.1664;-4.0056,2.0944,.7792;-3.8269,2.0545,-.9981; Optimization dimethametryn CONF47 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 32 14 14 14 14 14 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 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 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 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 2 3 3 4 4 5 5 5 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 11 15 15 15 16 16 16 17 17 17 14 17 8 12 29 12 13 12 14 13 15 30 13 14 8 9 10 18 11 19 20 21 22 23 24 25 26 27 28 16 31 32 33 34 35 36 37 38 1.7775 1.8247 1.4654 1.3464 1.0108 1.3405 1.3451 1.3606 1.3283 1.348 1.461 1.0103 1.3537 1.3297 1.5504 1.5328 1.534 1.0973 1.5315 1.0901 1.0941 1.0944 1.0945 1.0953 1.0932 1.0942 1.0934 1.0937 1.0938 1.5282 1.0922 1.0911 1.0945 1.0928 1.0941 1.0919 1.0894 1.0893 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 14 8 8 12 12 12 13 13 15 13 8 8 8 9 9 10 2 2 2 7 7 11 7 7 7 20 20 21 7 7 7 23 23 24 8 8 8 26 26 27 2 2 3 3 3 5 1 1 4 5 5 5 16 16 31 15 15 15 33 33 34 1 1 1 36 36 37 1 2 2 2 3 4 5 5 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 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 12 29 29 13 14 15 30 30 14 9 10 18 10 18 18 7 11 19 11 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 3 4 4 5 6 6 4 6 6 16 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 102.3818 127.0713 117.7773 115.1408 115.2117 114.1417 125.0466 115.7059 118.3808 113.8079 111.1571 113.2266 105.4674 110.6216 107.999 108.0616 111.7553 109.2925 106.2546 113.3297 107.417 108.4803 111.5223 111.0722 110.6553 107.8867 107.958 107.5885 111.2094 112.3301 110.2456 108.1377 107.2477 107.4614 110.2714 110.4618 111.6618 108.3371 107.9333 108.0656 119.6521 115.8241 124.5234 117.0321 125.0649 117.9018 113.7765 118.9753 127.248 113.3919 106.7151 108.5056 110.2724 110.3045 107.4176 110.0855 110.8177 110.8929 108.2659 108.2284 108.4647 105.5895 110.9125 110.9144 109.572 109.5558 110.1887 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 17 17 14 14 14 12 12 12 29 29 29 8 8 29 29 13 13 12 12 14 14 12 12 15 15 30 30 13 13 13 30 30 30 14 14 13 13 9 9 9 10 10 10 18 18 18 8 8 8 10 10 10 18 18 18 8 8 8 9 9 9 18 18 18 2 2 2 7 7 7 19 19 19 5 5 5 31 31 31 32 32 32 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 14 14 17 17 17 8 8 8 8 8 8 12 12 12 12 12 12 13 13 12 12 14 14 13 13 13 13 15 15 15 15 15 15 13 13 14 14 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 16 16 16 16 16 16 16 16 16 4 6 36 37 38 7 11 19 7 11 19 3 4 3 4 2 4 5 6 2 3 1 6 3 6 3 6 16 31 32 16 31 32 3 5 1 4 2 11 19 2 11 19 2 11 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 33 34 35 33 34 35 33 34 35 179.8727 0.0708 179.9902 61.3751 -61.413 108.4685 -125.2713 -8.4068 -72.782 53.4782 170.3427 -0.8504 179.3758 -179.6282 0.598 -179.5844 0.1686 -179.3338 0.2636 179.5218 -0.2397 -179.9003 -0.118 -174.6161 5.7569 -5.4938 174.8792 79.9682 -158.4264 -42.9528 -88.8884 32.7171 148.1906 -0.5603 179.0338 -179.741 0.4867 -64.9804 170.9975 51.1901 60.2625 -63.7596 176.4329 178.2197 54.1976 -65.6099 -55.4833 64.899 -175.6728 177.8287 -61.789 57.6393 59.7573 -179.8603 -60.4321 -63.9125 57.4455 177.2635 61.6181 -177.0239 -57.2059 179.6512 -58.9908 60.8272 62.0508 -178.2283 -57.9411 -172.595 -52.8741 67.4132 -53.3962 66.3247 -173.388 178.6696 -61.5906 58.9284 59.0765 178.8163 -60.6647 -59.4071 60.3327 -179.1483 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00171 0.00184 0.00195 0.00261 0.00273 0.00275 0.00338 0.00363 0.00445 0.00535 0.01056 0.01248 0.01575 0.01751 0.01999 0.02300 0.03737 0.04145 0.04235 0.04279 0.04380 0.04396 0.04447 0.04509 0.04515 0.04530 0.04603 0.04656 0.04750 0.04765 0.05114 0.05268 0.05539 0.05602 0.05752 0.07605 0.07863 0.08379 0.10715 0.11312 0.11827 0.12011 0.12119 0.12160 0.12207 0.12756 0.13224 0.13298 0.13451 0.13740 0.13861 0.14240 0.14449 0.14825 0.14916 0.15938 0.16961 0.17498 0.17879 0.18285 0.19094 0.19335 0.19759 0.20376 0.21371 0.22426 0.22972 0.24240 0.25196 0.26241 0.27206 0.28183 0.28470 0.28523 0.28817 0.30441 0.32314 0.32846 0.32861 0.32963 0.33018 0.33100 0.33159 0.33259 0.33338 0.33343 0.33489 0.33565 0.33797 0.33947 0.34068 0.34104 0.34196 0.34199 0.34743 0.34924 0.35545 0.36989 0.37548 0.38946 0.41392 0.46388 0.46584 0.48836 0.50987 0.53515 0.58047 0.61210 Angle between quadratic step and forces= 76.18 degrees. 1 2 0.00079782 0.00000021 0.00000010 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 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 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 3.35897 3.44812 2.76926 2.54427 1.91021 2.53311 2.54191 2.57120 2.51019 2.54726 2.76085 1.90914 2.55816 2.51275 2.92983 2.89666 2.89887 2.07352 2.89419 2.06000 2.06753 2.06818 2.06830 2.06975 2.06589 2.06768 2.06615 2.06673 2.06701 2.88796 2.06398 2.06181 2.06836 2.06502 2.06759 2.06338 2.05861 2.05843 1.78690 2.21781 2.05560 2.00959 2.01082 1.99215 2.18248 2.01945 2.06613 1.98632 1.94006 1.97618 1.84075 1.93071 1.88494 1.88603 1.95050 1.90751 1.85449 1.97798 1.87478 1.89334 1.94643 1.93858 1.93130 1.88298 1.88422 1.87777 1.94097 1.96053 1.92415 1.88736 1.87183 1.87556 1.92460 1.92792 1.94887 1.89084 1.88379 1.88610 2.08832 2.02151 2.17334 2.04260 2.18279 2.05777 1.98577 2.07651 2.22090 1.97906 1.86253 1.89378 1.92462 1.92518 1.87479 1.92135 1.93413 1.93545 1.88960 1.88894 1.89307 1.84288 1.93579 1.93582 1.91239 1.91211 1.92316 3.13937 0.00124 3.14142 1.07120 -1.07186 1.89313 -2.18640 -0.14673 -1.27029 0.93337 2.97304 -0.01484 3.13070 -3.13510 0.01044 -3.13434 0.00294 -3.12996 0.00460 3.13325 -0.00418 -3.13985 -0.00206 -3.04763 0.10048 -0.09588 3.05222 1.39571 -2.76506 -0.74967 -1.55140 0.57102 2.58641 -0.00978 3.12473 -3.13707 0.00850 -1.13412 2.98447 0.89344 1.05178 -1.11282 3.07934 3.11052 0.94593 -1.14511 -0.96837 1.13270 -3.06607 3.10370 -1.07842 1.00599 1.04296 -3.13915 -1.05474 -1.11548 1.00261 3.09383 1.07544 -3.08965 -0.99843 3.13550 -1.02958 1.06164 1.08299 -3.11067 -1.01126 -3.01235 -0.92283 1.17658 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0.00006 -0.00004 0.00005 0.00007 -0.00016 -0.00014 -0.00014 -0.00010 -0.00008 -0.00008 -0.00012 -0.00010 -0.00010 0.00009 0.00006 0.00006 0.00008 0.00006 0.00006 0.00008 0.00005 0.00006 0.00008 0.00007 0.00006 0.00004 0.00004 0.00003 0.00006 0.00006 0.00005 0.00001 0.00001 0.00002 0.00001 0.00000 0.00002 0.00004 0.00004 0.00005 3.35900 3.44819 2.76927 2.54425 1.91021 2.53308 2.54190 2.57123 2.51017 2.54723 2.76085 1.90914 2.55817 2.51274 2.92982 2.89665 2.89886 2.07353 2.89418 2.06002 2.06753 2.06819 2.06831 2.06976 2.06590 2.06769 2.06615 2.06673 2.06702 2.88796 2.06399 2.06182 2.06836 2.06502 2.06760 2.06338 2.05861 2.05843 1.78686 2.21783 2.05557 2.00960 2.01086 1.99216 2.18250 2.01948 2.06611 1.98635 1.94009 1.97611 1.84078 1.93071 1.88493 1.88605 1.95052 1.90745 1.85455 1.97796 1.87482 1.89331 1.94645 1.93862 1.93130 1.88296 1.88420 1.87775 1.94095 1.96055 1.92418 1.88734 1.87184 1.87553 1.92463 1.92793 1.94890 1.89081 1.88377 1.88607 2.08833 2.02153 2.17332 2.04262 2.18276 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0.001200 YES YES NO YES -1.302606e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 508 A 508 794 525 69 69 1375.9932752359 38 38 38 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 -0.0354598669 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 4.902621 0.000000 4.442109 2.322776 0.000000 2.613008 2.293464 2.390701 0.000000 5.001045 4.617782 2.296616 4.034159 0.000000 2.686537 4.041536 2.394610 2.381321 2.314591 0.000000 7.121621 2.497084 3.851939 4.585410 5.867420 5.972653 0.000000 6.311146 1.465432 2.892967 3.700973 5.046397 5.085618 1.550398 0.000000 6.885115 3.042331 3.609818 4.575630 5.273673 5.528268 1.532846 2.543393 0.000000 7.356211 3.036161 4.911182 4.949071 7.056191 6.743904 1.534018 2.575427 2.521733 0.000000 7.133794 2.444615 4.046362 4.584388 6.137947 6.129193 2.574888 1.531539 3.916310 3.136867 0.000000 3.872259 1.346367 1.340463 1.360621 3.495586 2.695869 3.512783 2.517715 3.555816 4.205413 3.575233 0.000000 3.911027 3.514519 1.345122 2.686276 1.347950 1.353720 5.131347 4.235434 4.676344 6.140982 5.342620 2.267662 0.000000 1.777493 3.475352 2.665785 1.328337 3.486231 1.329691 5.651744 4.771809 5.396864 6.150167 5.718455 2.257027 2.248082 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4.830456 2.180310 2.839113 1.094436 2.793246 4.297933 3.040525 4.187741 4.596527 6.143940 6.157904 7.063784 3.065201 3.066550 1.769281 0.000000 7.738389 4.050793 4.663712 5.532847 6.180194 6.471824 2.175118 3.497943 1.094497 2.753867 4.729784 4.602770 5.656793 6.335277 7.386432 7.347025 8.800527 2.486279 3.678490 1.770131 1.766252 0.000000 6.531770 2.768004 4.716086 4.288565 6.879920 6.233887 2.183689 2.872840 2.794568 1.095264 3.576291 3.808788 5.833282 5.494587 8.172261 8.404023 8.074045 3.068568 3.822642 3.809209 2.620114 3.122746 0.000000 7.830364 3.389600 5.476870 5.401813 7.698305 7.342886 2.196063 2.838959 3.489227 1.093224 2.822598 4.692149 6.753169 6.676424 9.098126 9.525929 9.390159 2.503210 3.835404 4.346936 3.813048 3.756998 1.772069 0.000000 8.156893 4.042264 5.727875 5.841768 7.755171 7.533950 2.170733 3.518035 2.744353 1.094171 4.105412 5.117827 6.914343 6.984830 9.079722 9.241126 9.596014 2.484629 4.301142 3.749018 3.113190 2.522101 1.762804 1.763578 0.000000 6.916383 2.714582 3.946816 4.501082 5.885557 5.878204 3.513816 2.168265 4.694615 4.155847 1.093357 3.562750 5.127029 5.522868 7.285344 8.271894 8.187526 3.680875 2.438304 4.782977 4.975268 5.605531 4.453838 3.850195 5.160912 0.000000 8.170646 3.398043 4.768556 5.598314 6.714723 6.992058 2.775936 2.170900 4.155707 3.425617 1.093664 4.495599 6.077569 6.692617 8.169626 8.991410 9.467159 2.459588 2.524473 4.313415 4.771809 4.821506 4.129069 3.028968 4.207050 1.773111 0.000000 7.202236 2.703264 4.714220 4.732482 6.918635 6.594799 2.906426 2.186041 4.340327 2.896278 1.093813 3.963437 5.982562 5.976957 8.340327 9.108586 8.709178 3.165028 3.064735 4.813360 4.605596 5.055425 3.221904 2.296132 3.883939 1.768709 1.770441 0.000000 4.838672 1.010837 3.205465 2.388698 5.465630 4.542650 2.901190 2.133067 3.594984 2.910853 2.704919 1.997720 4.265317 3.706195 6.755388 7.315196 6.406919 3.841612 2.960654 4.149463 3.223624 4.476935 2.405579 3.108237 3.944218 3.025314 3.721215 2.541664 0.000000 5.872244 4.655974 2.416798 4.562512 1.010273 3.206852 5.524939 4.783097 4.928271 6.847820 5.864766 3.746904 2.004740 4.251349 2.135013 3.033322 5.901926 5.923746 3.896552 4.111165 4.804153 5.797142 6.826271 7.485125 7.495803 5.666735 6.294445 6.744828 5.595761 0.000000 6.321264 6.660992 4.342329 5.930483 2.060410 3.817860 7.805767 7.006852 7.125801 9.062022 8.013175 5.529772 3.310188 5.133476 1.092214 2.164519 5.659046 8.246224 6.162403 6.328098 6.853428 7.941620 8.920408 9.709935 9.715135 7.661898 8.498120 8.856925 7.506603 2.325134 0.000000 4.759560 6.171316 3.996816 4.898199 2.082488 2.573549 7.776486 6.867644 7.181986 8.829829 7.856624 4.884288 2.698186 3.857685 1.091062 2.164062 3.947838 8.410659 6.227565 6.601716 6.685447 8.072572 8.493920 9.449383 9.566265 7.458945 8.538638 8.542734 6.856843 2.942142 1.759762 0.000000 6.137558 7.624051 5.445782 6.439269 3.432470 4.185851 8.742403 8.216198 7.753281 9.799582 9.454247 6.389738 4.245929 5.406135 2.163887 1.094527 5.084421 9.349954 7.551959 7.105238 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7.181792 6.989138 6.637599 4.910576 5.884254 4.984044 6.704914 0.000000 2.436215 6.406989 5.120444 4.274469 4.587942 2.806172 8.599802 7.626543 8.233272 9.164783 8.448689 5.145549 4.060969 3.014823 4.272287 4.673175 1.089372 9.493579 7.435857 8.079766 7.431450 9.143587 8.491163 9.668200 9.987810 8.026925 9.402478 8.756709 6.630571 5.588408 5.123121 3.365139 4.880946 4.164899 5.692486 1.782103 0.000000 2.436173 6.402380 5.121029 4.273615 4.597715 2.805815 8.308535 7.624568 7.677574 8.808031 8.690737 5.144247 4.063454 3.015157 4.238783 4.053018 1.089276 9.255752 7.474891 7.575545 6.765002 8.448925 8.071522 9.471345 9.484828 8.483775 9.621576 8.978660 6.626804 5.571753 5.242589 3.643210 4.283215 3.225558 4.973243 1.781846 1.786699 0.000000 C11H21N5S 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 0 234.2161999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;2;3;4;5;6;1;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4888,-2.602,.2783;1.9857,-.7178,-.4032;.2384,.8059,-.5469;-.145,-1.5119,-.1036;-1.5665,2.2205,-.672;-1.989,-.0096,-.2185;3.9021,.5229,.6085;3.0711,.2307,-.6673;3.0556,1.2361,1.6688;4.565,-.7284,1.1984;3.9162,-.2806,-1.8378;.6672,-.4496,-.3554;-1.094,.9741,-.4714;-1.4371,-1.208,-.0539;-2.9629,2.6227,-.5215;-3.3723,2.8618,.9313;-4.1499,-1.847,.2815;4.6958,1.2102,.2897;2.5944,1.1641,-.9671;2.6062,2.1523,1.2741;2.2462,.5914,2.0253;3.6685,1.5066,2.5343;3.8155,-1.4501,1.5404;5.2179,-1.2306,.4796;5.1763,-.46,2.0654;3.3083,-.345,-2.7443;4.7517,.3982,-2.0313;4.3263,-1.2743,-1.6359;2.2325,-1.6869,-.2554;-.8676,2.9423,-.7777;-3.0915,3.5363,-1.1061;-3.5947,1.8554,-.9715;-4.4178,3.1822,.9794;-3.267,1.9472,1.5201;-2.7543,3.6408,1.3877;-4.8439,-2.6655,.4826;-4.378,-1.405,-.6878;-4.2343,-1.0962,1.0662; 0.5762359 0.2336323 0.1886034 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= 508 RedAO= T EigKep= 8.68D-06 NBF= 508 NBsUse= 508 1.00D-06 EigRej= -1.00D+00 NBFU= 508 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= 521 521 521 521 521 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1104.10562633732 -1104.10562634 1 1.100309282018e+03 -5.340693672872e+03 1.760328453582e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415016081 LenY= 1414739931 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= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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. 11766 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 3.03D-14 1.00D-09 XBig12= 2.15D+02 6.70D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 3.03D-14 1.00D-09 XBig12= 2.70D+01 6.99D-01. 114 vectors produced by pass 2 Test12= 3.03D-14 1.00D-09 XBig12= 3.60D-01 9.16D-02. 114 vectors produced by pass 3 Test12= 3.03D-14 1.00D-09 XBig12= 1.39D-03 3.88D-03. 114 vectors produced by pass 4 Test12= 3.03D-14 1.00D-09 XBig12= 3.27D-06 1.43D-04. 84 vectors produced by pass 5 Test12= 3.03D-14 1.00D-09 XBig12= 4.47D-09 6.20D-06. 29 vectors produced by pass 6 Test12= 3.03D-14 1.00D-09 XBig12= 5.62D-12 2.04D-07. 3 vectors produced by pass 7 Test12= 3.03D-14 1.00D-09 XBig12= 7.01D-15 7.52D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 686 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 265.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 322.962 -4.539 276.981 -10.140 -10.663 195.902 325.552 -6.872 303.297 -8.265 -15.810 211.631 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT47853.600S Fri Sep 6 23:42:38 2024 -88.85579 -14.33542 -14.33196 -14.30208 -14.30161 -14.29865 -10.28184 -10.28110 -10.27275 -10.20377 -10.20145 -10.18928 -10.16889 -10.15484 -10.15457 -10.14989 -10.14789 -7.94217 -5.90601 -5.90183 -5.89651 -1.03122 -0.96714 -0.93711 -0.88345 -0.86901 -0.79946 -0.78888 -0.75398 -0.73645 -0.68727 -0.67820 -0.66534 -0.63678 -0.61480 -0.61157 -0.58095 -0.54590 -0.53089 -0.50817 -0.47383 -0.46979 -0.45722 -0.44905 -0.44250 -0.43484 -0.43028 -0.42483 -0.41585 -0.41077 -0.39869 -0.38742 -0.38104 -0.37942 -0.37334 -0.36909 -0.36127 -0.35573 -0.34965 -0.34659 -0.33359 -0.32762 -0.32246 -0.32044 -0.27437 -0.26608 -0.24571 -0.23948 -0.23563 -0.02298 -0.00260 0.00071 0.00730 0.01673 0.02005 0.02259 0.02746 0.03383 0.03593 0.04026 0.05037 0.05231 0.05326 0.05674 0.06061 0.06379 0.06762 0.07395 0.07689 0.08045 0.08111 0.08409 0.08765 0.09265 0.09537 0.09631 0.10272 0.10472 0.10921 0.11385 0.11597 0.11898 0.12081 0.12505 0.12864 0.13183 0.13593 0.14276 0.14868 0.15150 0.15504 0.15688 0.15926 0.16736 0.17227 0.17489 0.17928 0.18392 0.18519 0.18845 0.18989 0.19282 0.19796 0.19980 0.20391 0.20806 0.21124 0.21613 0.21830 0.22037 0.22465 0.22591 0.23502 0.23597 0.23893 0.24231 0.24704 0.24969 0.25150 0.25459 0.25853 0.26136 0.26381 0.26584 0.27091 0.27418 0.27679 0.28073 0.28432 0.28852 0.29515 0.29672 0.29883 0.30372 0.30787 0.31406 0.31624 0.32234 0.32550 0.33347 0.33765 0.34388 0.34611 0.34940 0.35414 0.36076 0.36758 0.36864 0.37678 0.38315 0.38705 0.39411 0.40177 0.40522 0.41257 0.41485 0.42391 0.43135 0.43484 0.43875 0.45038 0.46371 0.46658 0.47449 0.47724 0.49160 0.50625 0.51016 0.51929 0.52919 0.55075 0.55464 0.56159 0.56800 0.58294 0.58341 0.58848 0.60396 0.60659 0.60993 0.61660 0.61986 0.63915 0.64499 0.64738 0.65356 0.65995 0.66277 0.66678 0.67398 0.67758 0.68561 0.68669 0.68901 0.69604 0.70801 0.71367 0.71746 0.72448 0.72825 0.73316 0.74145 0.74776 0.75210 0.75558 0.76678 0.77356 0.78486 0.79153 0.79614 0.79870 0.80395 0.81575 0.82610 0.82636 0.84302 0.84980 0.85944 0.86657 0.87587 0.88245 0.89352 0.90865 0.91442 0.92647 0.93649 0.94110 0.95527 0.96164 0.96727 0.96954 0.98034 0.99453 0.99785 1.00667 1.02014 1.02790 1.04726 1.05773 1.07071 1.08023 1.08467 1.08946 1.10591 1.12074 1.12919 1.15010 1.15984 1.16576 1.17312 1.19399 1.20523 1.21889 1.23618 1.24124 1.25037 1.25884 1.29027 1.31866 1.33341 1.35265 1.36629 1.37890 1.39615 1.40235 1.41196 1.41433 1.42616 1.43600 1.45631 1.46489 1.47660 1.48550 1.49024 1.52113 1.53176 1.53844 1.54959 1.55191 1.55464 1.55970 1.56180 1.57990 1.58693 1.59859 1.60297 1.61021 1.61186 1.61846 1.62089 1.63303 1.63847 1.64919 1.65715 1.66023 1.66608 1.67280 1.67898 1.68996 1.69972 1.70332 1.71533 1.72432 1.73020 1.73925 1.74785 1.75509 1.77077 1.78083 1.78238 1.79916 1.80132 1.81644 1.81843 1.82653 1.83608 1.84723 1.86073 1.87820 1.90054 1.91408 1.92907 1.94099 1.94985 1.95922 1.97580 1.99876 2.01495 2.02898 2.04505 2.04718 2.05311 2.06106 2.09023 2.10342 2.10935 2.12046 2.14576 2.15763 2.16281 2.17606 2.17696 2.19217 2.20226 2.21189 2.21395 2.24508 2.25554 2.27142 2.29968 2.32161 2.32443 2.33326 2.34465 2.36030 2.36811 2.39617 2.41732 2.44079 2.45560 2.46121 2.47103 2.47599 2.48747 2.49540 2.50150 2.50495 2.51222 2.52429 2.52875 2.54115 2.54348 2.54883 2.55546 2.56636 2.57381 2.58083 2.58536 2.59154 2.60461 2.61356 2.61876 2.63395 2.63655 2.64404 2.66178 2.67371 2.69250 2.69654 2.71453 2.71838 2.72535 2.73368 2.74134 2.75401 2.77449 2.77994 2.79713 2.79993 2.81235 2.82362 2.83238 2.85599 2.86953 2.87949 2.89006 2.89803 2.91355 2.92109 2.94074 2.95189 2.97230 2.97351 2.98158 3.00219 3.03533 3.04815 3.06570 3.08244 3.11884 3.18897 3.20302 3.23143 3.28845 3.29599 3.33803 3.35014 3.46238 3.48813 3.56108 3.62082 3.64228 3.67040 3.69547 3.72759 3.74409 3.76642 3.78114 3.79123 3.80989 3.81174 3.82347 3.82735 3.83856 3.84802 3.85546 3.86308 3.93710 3.94670 3.96314 3.97211 3.98856 4.02957 4.18746 4.23057 4.30783 4.33911 4.36498 4.46261 4.48085 4.78153 4.81685 4.86815 4.88547 5.14801 5.30161 5.32640 7.98753 17.31812 17.49547 17.52987 23.80140 23.84294 23.87512 23.87878 23.88823 23.90992 23.92559 23.98088 23.98175 23.98901 23.99911 35.50731 35.63636 35.67287 35.74752 35.76144 189.16431 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 S N N N N N 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 -0.130697 -0.179010 -0.302970 -0.077806 -0.284721 -0.152945 0.210349 -0.008561 -0.628899 -0.573760 -0.548635 0.206147 0.214948 -0.213493 -0.139137 -0.438190 -0.728596 0.141048 0.181027 0.147347 0.154705 0.150577 0.150416 0.149670 0.150018 0.159843 0.155808 0.158254 0.351584 0.324208 0.165072 0.169426 0.152538 0.153045 0.150048 0.203789 0.204891 0.202660 -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 S N N N N N C C C C C C C C C C C -0.130697 0.172574 -0.302970 -0.077806 0.039486 -0.152945 0.351398 0.172466 -0.176270 -0.123656 -0.074730 0.206147 0.214948 -0.213493 0.195361 0.017441 -0.117255 0.00000 2.19070152e-01 1.66791709e+00 -1.85153026e-01 3.22961740e+02 -4.53921560e+00 2.76981195e+02 -1.01400217e+01 -1.06633695e+01 1.95902085e+02 -3.9893 0.0007 0.0013 0.0017 7.1638 9.0876 22.3435 32.6592 53.2777 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.2299 32.5997 53.2525 62.8930 65.2523 75.7873 108.2551 133.0725 144.6045 159.2107 172.7976 186.0144 210.9094 221.9327 233.3671 246.5967 256.4495 272.8009 287.1078 317.3192 346.5121 380.0341 416.8446 434.3604 476.6707 489.6284 498.0831 524.2981 552.1246 585.4597 646.9570 668.0661 693.2376 716.7408 737.5531 781.8940 807.5956 815.9181 899.5514 904.4058 925.5003 936.0093 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1498.38 1541.91 1583.76 1589.28 1630.85 1667.98 1691.28 1707.16 1736.88 1816.14 1856.41 1905.23 1915.41 1923.02 1944.44 1967.84 1976.57 1982.12 2016.35 2018.96 2026.95 2029.67 2041.09 2069.41 2086.62 2108.81 2111.91 2124.88 2125.52 2136.01 2138.44 2142.47 2142.94 2155.45 2157.60 2182.21 2243.53 2270.68 2313.14 4326.92 4339.09 4344.88 4349.78 4353.42 4388.72 4402.33 4424.00 4430.88 4433.76 4436.04 4437.54 4444.30 4452.25 4453.06 4465.35 4478.28 4512.14 4531.02 5184.28 5195.96 0.324092 0.343798 0.344742 0.274634 -1103.781534 -1103.761828 -1103.760884 -1103.830992 215.737 72.026 147.556 0.000 0.000 0.000 0.889 2.981 42.510 0.889 2.981 33.803 213.959 66.064 71.242 1 0.593 1.985 6.424 2 0.594 1.983 5.665 3 0.596 1.976 4.693 4 0.597 1.972 4.364 5 0.597 1.971 4.292 6 0.599 1.965 3.997 7 0.606 1.943 3.300 8 0.613 1.920 2.901 9 0.616 1.908 2.742 10 0.621 1.892 2.559 11 0.626 1.876 2.405 12 0.632 1.859 2.267 13 0.643 1.824 2.036 14 0.648 1.808 1.943 15 0.654 1.790 1.853 16 0.661 1.768 1.755 17 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1104.1056263 2.911E-9 6.27E-6 0.3240919 0.3437982 -1103.7618281 -1103.7608839 -1103.8309924 12.7987491,-4.7455995,-8.0531496,1.05703,2.1370642,-0.6332838 C01 [X(C11H21N5S1)] -0.1327584 -1.6842012 -0.1003105 -0.1481031 0.3446688 0.0001957 0.6013781 -0.718578 0.0604071 -0.012027 0.0491708 -0.1633206 -2.4781066 0.3425307 -0.1366391 0.2435925 -0.4787201 -0.0081638 -0.1783979 -0.0019139 -0.6707695 -2.4841666 -0.5241013 -0.1964863 -0.6715097 -1.2989831 -0.0531407 -0.1723053 -0.0278321 -0.4441563 -2.5792185 0.6239888 -0.2091228 0.9920795 -1.5756976 0.0840023 -0.2297539 0.0893976 -0.3632091 -1.2345407 -0.7008822 -0.1881302 -1.0385613 -1.5799264 -0.1087921 0.0370875 0.1703307 -0.6350287 -1.1772192 0.0080225 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;2;3;4;5;6;1;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8617,3.0132,.0761;2.0944,.1519,.5217;.0704,-.9765,.3618;.1883,1.4108,.3162;-1.9868,-1.9847,.2011;-1.9243,.3279,.1296;3.7759,-1.2779,-.646;2.9492,-1.0322,.6424;2.8652,-1.6151,-1.8319;4.7103,-.1129,-.9965;3.8116,-.9075,1.9019;.7538,.176,.3991;-1.262,-.8486,.2289;-1.1335,1.3954,.1863;-3.4247,-2.0567,-.0474;-3.7899,-1.9635,-1.5284;-3.638,2.632,-.094;4.3951,-2.1583,-.4329;2.2777,-1.882,.7661;2.2185,-2.4695,-1.6111;2.2243,-.7662,-2.0897;3.4596,-1.8617,-2.7173;4.1426,.7953,-1.2255;5.4087,.1173,-.1876;5.3035,-.3568,-1.883;3.1782,-.8674,2.7922;4.4805,-1.7678,1.994;4.4245,-.0017,1.8835;2.5395,1.059,.5486;-1.4551,-2.8437,.1963;-3.7681,-3.0067,.368;-3.9135,-1.259,.514;-4.874,-2.0466,-1.6542;-3.4688,-1.0071,-1.9482;-3.3166,-2.7686,-2.0984;-4.14,3.5989,-.1664;-4.0056,2.0944,.7792;-3.8269,2.0545,-.9981; Gaussian 16 6-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C11H21N5S)] 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 0 234.2161999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;2;3;4;5;6;1;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8617,3.0132,.0761;2.0944,.1519,.5217;.0704,-.9765,.3618;.1883,1.4108,.3162;-1.9868,-1.9847,.2011;-1.9243,.3279,.1296;3.7759,-1.2779,-.646;2.9492,-1.0322,.6424;2.8652,-1.6151,-1.8319;4.7103,-.1129,-.9965;3.8116,-.9075,1.9019;.7538,.176,.3991;-1.262,-.8486,.2289;-1.1335,1.3954,.1863;-3.4247,-2.0567,-.0474;-3.7899,-1.9635,-1.5284;-3.638,2.632,-.094;4.3951,-2.1583,-.4329;2.2777,-1.882,.7661;2.2185,-2.4695,-1.6111;2.2243,-.7662,-2.0897;3.4596,-1.8617,-2.7173;4.1426,.7953,-1.2255;5.4087,.1173,-.1876;5.3035,-.3568,-1.883;3.1782,-.8674,2.7922;4.4805,-1.7678,1.994;4.4245,-.0017,1.8835;2.5395,1.059,.5486;-1.4551,-2.8437,.1963;-3.7681,-3.0067,.368;-3.9135,-1.259,.514;-4.874,-2.0466,-1.6542;-3.4688,-1.0071,-1.9482;-3.3166,-2.7686,-2.0984;-4.14,3.5989,-.1664;-4.0056,2.0944,.7792;-3.8269,2.0545,-.9981; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction dimethametryn CONF47 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 32 14 14 14 14 14 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 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 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 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 525 A 508 A 508 794 525 69 69 1375.9932752359 38 38 38 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 -0.0354598669 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.902621 0.000000 4.442109 2.322776 0.000000 2.613008 2.293464 2.390701 0.000000 5.001045 4.617782 2.296616 4.034159 0.000000 2.686537 4.041536 2.394610 2.381321 2.314591 0.000000 7.121621 2.497084 3.851939 4.585410 5.867420 5.972653 0.000000 6.311146 1.465432 2.892967 3.700973 5.046397 5.085618 1.550398 0.000000 6.885115 3.042331 3.609818 4.575630 5.273673 5.528268 1.532846 2.543393 0.000000 7.356211 3.036161 4.911182 4.949071 7.056191 6.743904 1.534018 2.575427 2.521733 0.000000 7.133794 2.444615 4.046362 4.584388 6.137947 6.129193 2.574888 1.531539 3.916310 3.136867 0.000000 3.872259 1.346367 1.340463 1.360621 3.495586 2.695869 3.512783 2.517715 3.555816 4.205413 3.575233 0.000000 3.911027 3.514519 1.345122 2.686276 1.347950 1.353720 5.131347 4.235434 4.676344 6.140982 5.342620 2.267662 0.000000 1.777493 3.475352 2.665785 1.328337 3.486231 1.329691 5.651744 4.771809 5.396864 6.150167 5.718455 2.257027 2.248082 0.000000 5.306796 5.971754 3.681036 5.020978 1.460981 2.822949 7.267353 6.492452 6.553045 8.417732 7.581825 4.758620 2.492626 4.149860 0.000000 5.573168 6.580479 4.410119 5.533153 2.498574 3.388277 7.647967 7.141108 6.671146 8.715633 8.406247 5.379470 3.274389 4.612942 1.528245 0.000000 1.824665 6.276086 5.194324 4.037339 4.911967 2.880190 8.399867 7.573589 7.959213 8.834168 8.485686 5.055914 4.226544 2.807096 4.693767 4.816572 0.000000 8.133351 3.397347 4.553190 5.567519 6.415723 6.814158 1.097259 2.124874 2.143135 2.144973 2.712262 4.404663 5.844383 6.601421 7.830015 8.260365 9.359094 0.000000 6.447735 2.056721 2.419811 3.925614 4.302999 4.790121 2.145654 1.090103 2.676978 3.486336 2.142978 2.586982 3.726397 4.765933 5.762784 6.487499 7.490705 2.449023 0.000000 7.039482 3.381697 3.276488 4.784687 4.604721 5.293200 2.185671 2.770885 1.094089 3.484375 4.161583 3.631167 4.257550 5.422574 5.870363 6.030247 7.913583 2.494559 2.449464 0.000000 5.972439 2.771135 3.270066 3.830599 4.946330 4.830456 2.180310 2.839113 1.094436 2.793246 4.297933 3.040525 4.187741 4.596527 6.143940 6.157904 7.063784 3.065201 3.066550 1.769281 0.000000 7.738389 4.050793 4.663712 5.532847 6.180194 6.471824 2.175118 3.497943 1.094497 2.753867 4.729784 4.602770 5.656793 6.335277 7.386432 7.347025 8.800527 2.486279 3.678490 1.770131 1.766252 0.000000 6.531770 2.768004 4.716086 4.288565 6.879920 6.233887 2.183689 2.872840 2.794568 1.095264 3.576291 3.808788 5.833282 5.494587 8.172261 8.404023 8.074045 3.068568 3.822642 3.809209 2.620114 3.122746 0.000000 7.830364 3.389600 5.476870 5.401813 7.698305 7.342886 2.196063 2.838959 3.489227 1.093224 2.822598 4.692149 6.753169 6.676424 9.098126 9.525929 9.390159 2.503210 3.835404 4.346936 3.813048 3.756998 1.772069 0.000000 8.156893 4.042264 5.727875 5.841768 7.755171 7.533950 2.170733 3.518035 2.744353 1.094171 4.105412 5.117827 6.914343 6.984830 9.079722 9.241126 9.596014 2.484629 4.301142 3.749018 3.113190 2.522101 1.762804 1.763578 0.000000 6.916383 2.714582 3.946816 4.501082 5.885557 5.878204 3.513816 2.168265 4.694615 4.155847 1.093357 3.562750 5.127029 5.522868 7.285344 8.271894 8.187526 3.680875 2.438304 4.782977 4.975268 5.605531 4.453838 3.850195 5.160912 0.000000 8.170646 3.398043 4.768556 5.598314 6.714723 6.992058 2.775936 2.170900 4.155707 3.425617 1.093664 4.495599 6.077569 6.692617 8.169626 8.991410 9.467159 2.459588 2.524473 4.313415 4.771809 4.821506 4.129069 3.028968 4.207050 1.773111 0.000000 7.202236 2.703264 4.714220 4.732482 6.918635 6.594799 2.906426 2.186041 4.340327 2.896278 1.093813 3.963437 5.982562 5.976957 8.340327 9.108586 8.709178 3.165028 3.064735 4.813360 4.605596 5.055425 3.221904 2.296132 3.883939 1.768709 1.770441 0.000000 4.838672 1.010837 3.205465 2.388698 5.465630 4.542650 2.901190 2.133067 3.594984 2.910853 2.704919 1.997720 4.265317 3.706195 6.755388 7.315196 6.406919 3.841612 2.960654 4.149463 3.223624 4.476935 2.405579 3.108237 3.944218 3.025314 3.721215 2.541664 0.000000 5.872244 4.655974 2.416798 4.562512 1.010273 3.206852 5.524939 4.783097 4.928271 6.847820 5.864766 3.746904 2.004740 4.251349 2.135013 3.033322 5.901926 5.923746 3.896552 4.111165 4.804153 5.797142 6.826271 7.485125 7.495803 5.666735 6.294445 6.744828 5.595761 0.000000 6.321264 6.660992 4.342329 5.930483 2.060410 3.817860 7.805767 7.006852 7.125801 9.062022 8.013175 5.529772 3.310188 5.133476 1.092214 2.164519 5.659046 8.246224 6.162403 6.328098 6.853428 7.941620 8.920408 9.709935 9.715135 7.661898 8.498120 8.856925 7.506603 2.325134 0.000000 4.759560 6.171316 3.996816 4.898199 2.082488 2.573549 7.776486 6.867644 7.181986 8.829829 7.856624 4.884288 2.698186 3.857685 1.091062 2.164062 3.947838 8.410659 6.227565 6.601716 6.685447 8.072572 8.493920 9.449383 9.566265 7.458945 8.538638 8.542734 6.856843 2.942142 1.759762 0.000000 6.137558 7.624051 5.445782 6.439269 3.432470 4.185851 8.742403 8.216198 7.753281 9.799582 9.454247 6.389738 4.245929 5.406135 2.163887 1.094527 5.084421 9.349954 7.551959 7.105238 7.226039 8.403154 9.463586 10.609849 10.319431 9.273584 10.044590 10.156720 8.334166 3.968500 2.496807 2.498798 0.000000 4.779433 6.196094 4.226396 4.934410 2.787704 2.912883 7.365784 6.921100 6.364121 8.282669 8.236262 4.973898 3.103945 3.972571 2.171792 1.092760 4.087732 8.090877 6.415182 5.881915 5.699918 7.023049 7.855135 9.119972 8.796596 8.165341 8.905605 8.831511 6.826597 3.468001 3.074539 2.514703 1.772530 0.000000 6.346181 6.683724 4.553633 5.965114 2.769553 4.060898 7.391590 7.055963 6.294099 8.526316 8.383104 5.610395 3.650207 5.227287 2.173763 1.094123 5.769504 7.913084 6.347239 5.564501 5.891595 6.864490 8.312769 9.386731 8.953729 8.349545 8.862470 9.134273 7.480067 2.955782 2.518731 3.075716 1.773216 1.774423 0.000000 2.364843 7.156967 6.240266 4.873909 5.995694 3.961879 9.309940 8.506345 8.890010 9.632968 9.370834 5.998733 5.312170 3.744123 5.701920 5.737460 1.091893 10.298789 8.490958 8.907469 7.953479 9.699376 8.808078 10.163655 10.381426 9.069545 10.381786 9.514016 7.181792 6.989138 6.637599 4.910576 5.884254 4.984044 6.704914 0.000000 2.436215 6.406989 5.120444 4.274469 4.587942 2.806172 8.599802 7.626543 8.233272 9.164783 8.448689 5.145549 4.060969 3.014823 4.272287 4.673175 1.089372 9.493579 7.435857 8.079766 7.431450 9.143587 8.491163 9.668200 9.987810 8.026925 9.402478 8.756709 6.630571 5.588408 5.123121 3.365139 4.880946 4.164899 5.692486 1.782103 0.000000 2.436173 6.402380 5.121029 4.273615 4.597715 2.805815 8.308535 7.624568 7.677574 8.808031 8.690737 5.144247 4.063454 3.015157 4.238783 4.053018 1.089276 9.255752 7.474891 7.575545 6.765002 8.448925 8.071522 9.471345 9.484828 8.483775 9.621576 8.978660 6.626804 5.571753 5.242589 3.643210 4.283215 3.225558 4.973243 1.781846 1.786699 0.000000 C11H21N5S 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 0 234.2161999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;2;3;4;5;6;1;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4888,-2.602,.2783;1.9857,-.7178,-.4032;.2384,.8059,-.5469;-.145,-1.5119,-.1036;-1.5665,2.2205,-.672;-1.989,-.0096,-.2185;3.9021,.5229,.6085;3.0711,.2307,-.6673;3.0556,1.2361,1.6688;4.565,-.7284,1.1984;3.9162,-.2806,-1.8378;.6672,-.4496,-.3554;-1.094,.9741,-.4714;-1.4371,-1.208,-.0539;-2.9629,2.6227,-.5215;-3.3723,2.8618,.9313;-4.1499,-1.847,.2815;4.6958,1.2102,.2897;2.5944,1.1641,-.9671;2.6062,2.1523,1.2741;2.2462,.5914,2.0253;3.6685,1.5066,2.5343;3.8155,-1.4501,1.5404;5.2179,-1.2306,.4796;5.1763,-.46,2.0654;3.3083,-.345,-2.7443;4.7517,.3982,-2.0313;4.3263,-1.2743,-1.6359;2.2325,-1.6869,-.2554;-.8676,2.9423,-.7777;-3.0915,3.5363,-1.1061;-3.5947,1.8554,-.9715;-4.4178,3.1822,.9794;-3.267,1.9472,1.5201;-2.7543,3.6408,1.3877;-4.8439,-2.6655,.4826;-4.378,-1.405,-.6878;-4.2343,-1.0962,1.0662; 0.5762359 0.2336323 0.1886034 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= 508 RedAO= T EigKep= 8.68D-06 NBF= 508 NBsUse= 508 1.00D-06 EigRej= -1.00D+00 NBFU= 508 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= 521 521 521 521 521 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1104.10562633722 -1104.10562634 1 1.100309282792e+03 -5.340693673630e+03 1.760328453567e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415016081 LenY= 1414739931 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. PT483.300S Fri Sep 6 23:43:43 2024 -88.85579 -14.33542 -14.33196 -14.30207 -14.30161 -14.29865 -10.28184 -10.28110 -10.27275 -10.20377 -10.20145 -10.18928 -10.16889 -10.15484 -10.15457 -10.14989 -10.14789 -7.94217 -5.90601 -5.90183 -5.89651 -1.03122 -0.96714 -0.93711 -0.88345 -0.86901 -0.79946 -0.78888 -0.75398 -0.73645 -0.68727 -0.67820 -0.66534 -0.63678 -0.61480 -0.61157 -0.58095 -0.54590 -0.53089 -0.50817 -0.47383 -0.46979 -0.45722 -0.44905 -0.44250 -0.43484 -0.43028 -0.42483 -0.41585 -0.41077 -0.39869 -0.38742 -0.38104 -0.37942 -0.37334 -0.36909 -0.36127 -0.35573 -0.34965 -0.34659 -0.33359 -0.32762 -0.32246 -0.32044 -0.27437 -0.26608 -0.24571 -0.23948 -0.23563 -0.02298 -0.00260 0.00071 0.00730 0.01673 0.02005 0.02259 0.02746 0.03383 0.03593 0.04026 0.05037 0.05231 0.05326 0.05674 0.06061 0.06379 0.06762 0.07395 0.07689 0.08045 0.08111 0.08409 0.08765 0.09265 0.09537 0.09631 0.10272 0.10472 0.10921 0.11385 0.11597 0.11898 0.12081 0.12505 0.12864 0.13183 0.13593 0.14276 0.14868 0.15150 0.15504 0.15688 0.15926 0.16736 0.17227 0.17489 0.17928 0.18392 0.18519 0.18845 0.18989 0.19282 0.19796 0.19980 0.20391 0.20806 0.21124 0.21613 0.21830 0.22037 0.22465 0.22591 0.23502 0.23597 0.23893 0.24231 0.24704 0.24969 0.25150 0.25459 0.25853 0.26136 0.26381 0.26584 0.27091 0.27418 0.27679 0.28073 0.28432 0.28852 0.29515 0.29672 0.29883 0.30372 0.30787 0.31406 0.31624 0.32234 0.32550 0.33347 0.33765 0.34388 0.34611 0.34940 0.35414 0.36076 0.36758 0.36864 0.37678 0.38315 0.38705 0.39411 0.40177 0.40522 0.41257 0.41485 0.42391 0.43135 0.43484 0.43875 0.45038 0.46371 0.46658 0.47449 0.47724 0.49160 0.50625 0.51016 0.51929 0.52919 0.55075 0.55464 0.56159 0.56800 0.58294 0.58341 0.58848 0.60396 0.60659 0.60993 0.61660 0.61986 0.63915 0.64499 0.64738 0.65356 0.65995 0.66277 0.66678 0.67398 0.67758 0.68561 0.68669 0.68901 0.69604 0.70801 0.71367 0.71746 0.72448 0.72825 0.73316 0.74145 0.74776 0.75210 0.75558 0.76678 0.77356 0.78486 0.79153 0.79614 0.79870 0.80395 0.81575 0.82610 0.82636 0.84302 0.84980 0.85944 0.86657 0.87587 0.88245 0.89352 0.90865 0.91442 0.92647 0.93649 0.94110 0.95527 0.96164 0.96727 0.96954 0.98034 0.99453 0.99785 1.00667 1.02014 1.02790 1.04726 1.05773 1.07071 1.08023 1.08467 1.08946 1.10591 1.12074 1.12919 1.15010 1.15984 1.16576 1.17312 1.19399 1.20523 1.21889 1.23618 1.24124 1.25037 1.25884 1.29027 1.31866 1.33341 1.35265 1.36629 1.37890 1.39615 1.40235 1.41196 1.41433 1.42616 1.43600 1.45631 1.46489 1.47660 1.48550 1.49024 1.52113 1.53176 1.53844 1.54959 1.55191 1.55464 1.55970 1.56180 1.57990 1.58693 1.59859 1.60297 1.61021 1.61186 1.61846 1.62089 1.63303 1.63847 1.64919 1.65715 1.66023 1.66608 1.67280 1.67898 1.68996 1.69972 1.70332 1.71533 1.72432 1.73020 1.73925 1.74785 1.75509 1.77077 1.78083 1.78238 1.79916 1.80132 1.81644 1.81843 1.82653 1.83608 1.84723 1.86073 1.87820 1.90054 1.91408 1.92907 1.94099 1.94985 1.95922 1.97580 1.99876 2.01495 2.02898 2.04505 2.04718 2.05311 2.06106 2.09023 2.10342 2.10935 2.12046 2.14576 2.15763 2.16281 2.17606 2.17696 2.19217 2.20226 2.21189 2.21395 2.24508 2.25554 2.27142 2.29968 2.32161 2.32443 2.33326 2.34465 2.36030 2.36811 2.39617 2.41732 2.44079 2.45560 2.46121 2.47103 2.47599 2.48747 2.49540 2.50150 2.50495 2.51222 2.52429 2.52875 2.54115 2.54348 2.54883 2.55546 2.56636 2.57381 2.58083 2.58536 2.59154 2.60461 2.61356 2.61876 2.63395 2.63655 2.64404 2.66178 2.67371 2.69250 2.69654 2.71453 2.71838 2.72535 2.73368 2.74134 2.75401 2.77449 2.77994 2.79713 2.79993 2.81235 2.82362 2.83238 2.85599 2.86953 2.87949 2.89006 2.89803 2.91355 2.92109 2.94074 2.95189 2.97230 2.97351 2.98158 3.00219 3.03533 3.04815 3.06570 3.08244 3.11884 3.18897 3.20302 3.23143 3.28845 3.29599 3.33803 3.35014 3.46238 3.48813 3.56108 3.62082 3.64228 3.67040 3.69547 3.72759 3.74409 3.76642 3.78114 3.79123 3.80989 3.81174 3.82347 3.82735 3.83856 3.84802 3.85546 3.86308 3.93710 3.94670 3.96314 3.97211 3.98856 4.02957 4.18746 4.23057 4.30783 4.33911 4.36498 4.46261 4.48085 4.78153 4.81685 4.86815 4.88547 5.14801 5.30161 5.32640 7.98753 17.31812 17.49547 17.52987 23.80140 23.84294 23.87512 23.87878 23.88823 23.90992 23.92559 23.98088 23.98175 23.98901 23.99911 35.50731 35.63636 35.67287 35.74752 35.76144 189.16431 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 S N N N N N 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 -0.130697 -0.179010 -0.302970 -0.077805 -0.284721 -0.152946 0.210349 -0.008561 -0.628899 -0.573760 -0.548635 0.206147 0.214948 -0.213493 -0.139137 -0.438190 -0.728596 0.141048 0.181027 0.147347 0.154705 0.150577 0.150416 0.149670 0.150018 0.159843 0.155808 0.158254 0.351584 0.324208 0.165072 0.169426 0.152538 0.153045 0.150049 0.203789 0.204891 0.202660 -0.00000 0.5568 4.2394 -0.4706 4.3017 -88.8607 -109.6750 -115.2314 -6.4262 -1.3112 -1.3958 15.7284 -5.0860 -10.6424 -6.4262 -1.3112 -1.3958 -32.7280 64.5106 -3.8037 -17.4845 -4.2544 -3.8549 0.3068 4.9175 -9.7035 6.5531 -5289.6672 -1958.2021 -696.7007 71.9020 -32.7976 -92.9147 -39.8118 6.1518 -1.7951 -1174.3489 -1067.6937 -466.7224 -18.3732 0.8963 -1.5029 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ16 ALCAMI 2024-09-06T00:00:00.000 0 Wavefunction dimethametryn CONF47 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1104.1056263 RMSD=3.807e-09 Dipole=-0.132756,-1.6842001,-0.1003108 Quadrupole=12.798739,-4.7455959,-8.0531431,1.0570357,2.1370655,-0.6332837 PG=C01 [X(C11H21N5S1)] 0 -1.8616798363 3.0131738176 0.076069606 0 2.0943513865 0.1518872078 0.5216604457 0 0.0704001198 -0.9765360759 0.3617584402 0 0.188342642 1.4108205351 0.3162448848 0 -1.9868189596 -1.9847423318 0.2010839692 0 -1.9242703601 0.3278990896 0.1295992885 0 3.7759472095 -1.277896897 -0.6459780449 0 2.9491856926 -1.032248228 0.6423755065 0 2.8651889359 -1.6151265394 -1.8319007967 0 4.7103220457 -0.1128758062 -0.9965197311 0 3.811563393 -0.9075061647 1.9018819751 0 0.7537880661 0.1760369038 0.3991401723 0 -1.2620128747 -0.8485851364 0.228878982 0 -1.1335300654 1.3954176848 0.1862698768 0 -3.4247164842 -2.0567133771 -0.047386867 0 -3.7899366102 -1.9635356909 -1.528422149 0 -3.6379579169 2.6319756444 -0.0940076682 0 4.3951423043 -2.1583365761 -0.4329039737 0 2.2776804224 -1.8820060873 0.7661408205 0 2.2184743232 -2.469542899 -1.6110775979 0 2.2243146183 -0.7662468735 -2.0897237103 0 3.4595512431 -1.8617095519 -2.7172566609 0 4.1425656349 0.7953152879 -1.2255278059 0 5.4087383255 0.1172960998 -0.1875850158 0 5.3035302922 -0.356811696 -1.8829792427 0 3.17819644 -0.8673718913 2.792199424 0 4.4804796037 -1.7678365352 1.9939871286 0 4.4244800282 -0.0017354227 1.8834747283 0 2.5395363658 1.0590120485 0.5486125042 0 -1.4550777023 -2.843741735 0.1963142889 0 -3.7681312133 -3.0066746221 0.3680297033 0 -3.9135132113 -1.2590145908 0.5140129845 0 -4.8740352898 -2.0466263966 -1.6541788655 0 -3.4687535331 -1.0071062799 -1.9481933634 0 -3.3165705958 -2.768596545 -2.0984283196 0 -4.1399666042 3.5989162467 -0.1664170621 0 -4.0056359199 2.094391701 0.7792317345 0 -3.8268935233 2.0544617844 -0.9980555208 Gaussian 16 6-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C11H21N5S)] 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 0 234.2161999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;2;3;4;5;6;1;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8617,3.0132,.0761;2.0944,.1519,.5217;.0704,-.9765,.3618;.1883,1.4108,.3162;-1.9868,-1.9847,.2011;-1.9243,.3279,.1296;3.7759,-1.2779,-.646;2.9492,-1.0322,.6424;2.8652,-1.6151,-1.8319;4.7103,-.1129,-.9965;3.8116,-.9075,1.9019;.7538,.176,.3991;-1.262,-.8486,.2289;-1.1335,1.3954,.1863;-3.4247,-2.0567,-.0474;-3.7899,-1.9635,-1.5284;-3.638,2.632,-.094;4.3951,-2.1583,-.4329;2.2777,-1.882,.7661;2.2185,-2.4695,-1.6111;2.2243,-.7662,-2.0897;3.4596,-1.8617,-2.7173;4.1426,.7953,-1.2255;5.4087,.1173,-.1876;5.3035,-.3568,-1.883;3.1782,-.8674,2.7922;4.4805,-1.7678,1.994;4.4245,-.0017,1.8835;2.5395,1.059,.5486;-1.4551,-2.8437,.1963;-3.7681,-3.0067,.368;-3.9135,-1.259,.514;-4.874,-2.0466,-1.6542;-3.4688,-1.0071,-1.9482;-3.3166,-2.7686,-2.0984;-4.14,3.5989,-.1664;-4.0056,2.0944,.7792;-3.8269,2.0545,-.9981; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum dimethametryn CONF47 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 32 14 14 14 14 14 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 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 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 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 525 A 508 A 508 794 525 69 69 1375.9932752359 38 38 38 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 -0.0354598669 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.902621 0.000000 4.442109 2.322776 0.000000 2.613008 2.293464 2.390701 0.000000 5.001045 4.617782 2.296616 4.034159 0.000000 2.686537 4.041536 2.394610 2.381321 2.314591 0.000000 7.121621 2.497084 3.851939 4.585410 5.867420 5.972653 0.000000 6.311146 1.465432 2.892967 3.700973 5.046397 5.085618 1.550398 0.000000 6.885115 3.042331 3.609818 4.575630 5.273673 5.528268 1.532846 2.543393 0.000000 7.356211 3.036161 4.911182 4.949071 7.056191 6.743904 1.534018 2.575427 2.521733 0.000000 7.133794 2.444615 4.046362 4.584388 6.137947 6.129193 2.574888 1.531539 3.916310 3.136867 0.000000 3.872259 1.346367 1.340463 1.360621 3.495586 2.695869 3.512783 2.517715 3.555816 4.205413 3.575233 0.000000 3.911027 3.514519 1.345122 2.686276 1.347950 1.353720 5.131347 4.235434 4.676344 6.140982 5.342620 2.267662 0.000000 1.777493 3.475352 2.665785 1.328337 3.486231 1.329691 5.651744 4.771809 5.396864 6.150167 5.718455 2.257027 2.248082 0.000000 5.306796 5.971754 3.681036 5.020978 1.460981 2.822949 7.267353 6.492452 6.553045 8.417732 7.581825 4.758620 2.492626 4.149860 0.000000 5.573168 6.580479 4.410119 5.533153 2.498574 3.388277 7.647967 7.141108 6.671146 8.715633 8.406247 5.379470 3.274389 4.612942 1.528245 0.000000 1.824665 6.276086 5.194324 4.037339 4.911967 2.880190 8.399867 7.573589 7.959213 8.834168 8.485686 5.055914 4.226544 2.807096 4.693767 4.816572 0.000000 8.133351 3.397347 4.553190 5.567519 6.415723 6.814158 1.097259 2.124874 2.143135 2.144973 2.712262 4.404663 5.844383 6.601421 7.830015 8.260365 9.359094 0.000000 6.447735 2.056721 2.419811 3.925614 4.302999 4.790121 2.145654 1.090103 2.676978 3.486336 2.142978 2.586982 3.726397 4.765933 5.762784 6.487499 7.490705 2.449023 0.000000 7.039482 3.381697 3.276488 4.784687 4.604721 5.293200 2.185671 2.770885 1.094089 3.484375 4.161583 3.631167 4.257550 5.422574 5.870363 6.030247 7.913583 2.494559 2.449464 0.000000 5.972439 2.771135 3.270066 3.830599 4.946330 4.830456 2.180310 2.839113 1.094436 2.793246 4.297933 3.040525 4.187741 4.596527 6.143940 6.157904 7.063784 3.065201 3.066550 1.769281 0.000000 7.738389 4.050793 4.663712 5.532847 6.180194 6.471824 2.175118 3.497943 1.094497 2.753867 4.729784 4.602770 5.656793 6.335277 7.386432 7.347025 8.800527 2.486279 3.678490 1.770131 1.766252 0.000000 6.531770 2.768004 4.716086 4.288565 6.879920 6.233887 2.183689 2.872840 2.794568 1.095264 3.576291 3.808788 5.833282 5.494587 8.172261 8.404023 8.074045 3.068568 3.822642 3.809209 2.620114 3.122746 0.000000 7.830364 3.389600 5.476870 5.401813 7.698305 7.342886 2.196063 2.838959 3.489227 1.093224 2.822598 4.692149 6.753169 6.676424 9.098126 9.525929 9.390159 2.503210 3.835404 4.346936 3.813048 3.756998 1.772069 0.000000 8.156893 4.042264 5.727875 5.841768 7.755171 7.533950 2.170733 3.518035 2.744353 1.094171 4.105412 5.117827 6.914343 6.984830 9.079722 9.241126 9.596014 2.484629 4.301142 3.749018 3.113190 2.522101 1.762804 1.763578 0.000000 6.916383 2.714582 3.946816 4.501082 5.885557 5.878204 3.513816 2.168265 4.694615 4.155847 1.093357 3.562750 5.127029 5.522868 7.285344 8.271894 8.187526 3.680875 2.438304 4.782977 4.975268 5.605531 4.453838 3.850195 5.160912 0.000000 8.170646 3.398043 4.768556 5.598314 6.714723 6.992058 2.775936 2.170900 4.155707 3.425617 1.093664 4.495599 6.077569 6.692617 8.169626 8.991410 9.467159 2.459588 2.524473 4.313415 4.771809 4.821506 4.129069 3.028968 4.207050 1.773111 0.000000 7.202236 2.703264 4.714220 4.732482 6.918635 6.594799 2.906426 2.186041 4.340327 2.896278 1.093813 3.963437 5.982562 5.976957 8.340327 9.108586 8.709178 3.165028 3.064735 4.813360 4.605596 5.055425 3.221904 2.296132 3.883939 1.768709 1.770441 0.000000 4.838672 1.010837 3.205465 2.388698 5.465630 4.542650 2.901190 2.133067 3.594984 2.910853 2.704919 1.997720 4.265317 3.706195 6.755388 7.315196 6.406919 3.841612 2.960654 4.149463 3.223624 4.476935 2.405579 3.108237 3.944218 3.025314 3.721215 2.541664 0.000000 5.872244 4.655974 2.416798 4.562512 1.010273 3.206852 5.524939 4.783097 4.928271 6.847820 5.864766 3.746904 2.004740 4.251349 2.135013 3.033322 5.901926 5.923746 3.896552 4.111165 4.804153 5.797142 6.826271 7.485125 7.495803 5.666735 6.294445 6.744828 5.595761 0.000000 6.321264 6.660992 4.342329 5.930483 2.060410 3.817860 7.805767 7.006852 7.125801 9.062022 8.013175 5.529772 3.310188 5.133476 1.092214 2.164519 5.659046 8.246224 6.162403 6.328098 6.853428 7.941620 8.920408 9.709935 9.715135 7.661898 8.498120 8.856925 7.506603 2.325134 0.000000 4.759560 6.171316 3.996816 4.898199 2.082488 2.573549 7.776486 6.867644 7.181986 8.829829 7.856624 4.884288 2.698186 3.857685 1.091062 2.164062 3.947838 8.410659 6.227565 6.601716 6.685447 8.072572 8.493920 9.449383 9.566265 7.458945 8.538638 8.542734 6.856843 2.942142 1.759762 0.000000 6.137558 7.624051 5.445782 6.439269 3.432470 4.185851 8.742403 8.216198 7.753281 9.799582 9.454247 6.389738 4.245929 5.406135 2.163887 1.094527 5.084421 9.349954 7.551959 7.105238 7.226039 8.403154 9.463586 10.609849 10.319431 9.273584 10.044590 10.156720 8.334166 3.968500 2.496807 2.498798 0.000000 4.779433 6.196094 4.226396 4.934410 2.787704 2.912883 7.365784 6.921100 6.364121 8.282669 8.236262 4.973898 3.103945 3.972571 2.171792 1.092760 4.087732 8.090877 6.415182 5.881915 5.699918 7.023049 7.855135 9.119972 8.796596 8.165341 8.905605 8.831511 6.826597 3.468001 3.074539 2.514703 1.772530 0.000000 6.346181 6.683724 4.553633 5.965114 2.769553 4.060898 7.391590 7.055963 6.294099 8.526316 8.383104 5.610395 3.650207 5.227287 2.173763 1.094123 5.769504 7.913084 6.347239 5.564501 5.891595 6.864490 8.312769 9.386731 8.953729 8.349545 8.862470 9.134273 7.480067 2.955782 2.518731 3.075716 1.773216 1.774423 0.000000 2.364843 7.156967 6.240266 4.873909 5.995694 3.961879 9.309940 8.506345 8.890010 9.632968 9.370834 5.998733 5.312170 3.744123 5.701920 5.737460 1.091893 10.298789 8.490958 8.907469 7.953479 9.699376 8.808078 10.163655 10.381426 9.069545 10.381786 9.514016 7.181792 6.989138 6.637599 4.910576 5.884254 4.984044 6.704914 0.000000 2.436215 6.406989 5.120444 4.274469 4.587942 2.806172 8.599802 7.626543 8.233272 9.164783 8.448689 5.145549 4.060969 3.014823 4.272287 4.673175 1.089372 9.493579 7.435857 8.079766 7.431450 9.143587 8.491163 9.668200 9.987810 8.026925 9.402478 8.756709 6.630571 5.588408 5.123121 3.365139 4.880946 4.164899 5.692486 1.782103 0.000000 2.436173 6.402380 5.121029 4.273615 4.597715 2.805815 8.308535 7.624568 7.677574 8.808031 8.690737 5.144247 4.063454 3.015157 4.238783 4.053018 1.089276 9.255752 7.474891 7.575545 6.765002 8.448925 8.071522 9.471345 9.484828 8.483775 9.621576 8.978660 6.626804 5.571753 5.242589 3.643210 4.283215 3.225558 4.973243 1.781846 1.786699 0.000000 C11H21N5S 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 0 234.2161999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;2;3;4;5;6;1;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4888,-2.602,.2783;1.9857,-.7178,-.4032;.2384,.8059,-.5469;-.145,-1.5119,-.1036;-1.5665,2.2205,-.672;-1.989,-.0096,-.2185;3.9021,.5229,.6085;3.0711,.2307,-.6673;3.0556,1.2361,1.6688;4.565,-.7284,1.1984;3.9162,-.2806,-1.8378;.6672,-.4496,-.3554;-1.094,.9741,-.4714;-1.4371,-1.208,-.0539;-2.9629,2.6227,-.5215;-3.3723,2.8618,.9313;-4.1499,-1.847,.2815;4.6958,1.2102,.2897;2.5944,1.1641,-.9671;2.6062,2.1523,1.2741;2.2462,.5914,2.0253;3.6685,1.5066,2.5343;3.8155,-1.4501,1.5404;5.2179,-1.2306,.4796;5.1763,-.46,2.0654;3.3083,-.345,-2.7443;4.7517,.3982,-2.0313;4.3263,-1.2743,-1.6359;2.2325,-1.6869,-.2554;-.8676,2.9423,-.7777;-3.0915,3.5363,-1.1061;-3.5947,1.8554,-.9715;-4.4178,3.1822,.9794;-3.267,1.9472,1.5201;-2.7543,3.6408,1.3877;-4.8439,-2.6655,.4826;-4.378,-1.405,-.6878;-4.2343,-1.0962,1.0662; 0.5762359 0.2336323 0.1886034 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= 508 RedAO= T EigKep= 8.68D-06 NBF= 508 NBsUse= 508 1.00D-06 EigRej= -1.00D+00 NBFU= 508 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= 521 521 521 521 521 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1104.10562633722 -1104.10562634 1 1.100309282792e+03 -5.340693673630e+03 1.760328453567e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415016081 LenY= 1414739931 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.9562 250.16 0.0707 0.000 67 70 -0.13661 68 70 -0.32799 68 71 0.19493 69 70 0.55471 69 71 0.11319 -1103.92348993 2 Singlet-A 5.2069 238.11 0.3013 0.000 67 70 0.18538 68 70 0.54491 69 70 0.38398 3 Singlet-A 5.2864 234.54 0.0763 0.000 65 70 0.10928 67 70 0.62298 68 70 -0.25478 69 71 -0.12201 4 Singlet-A 5.3475 231.86 0.0048 0.000 65 70 -0.16222 66 70 0.68217 5 Singlet-A 5.4791 226.29 0.0028 0.000 65 70 0.66240 66 70 0.16796 6 Singlet-A 5.5906 221.77 0.0417 0.000 67 72 0.10908 67 73 0.15208 68 71 0.16705 68 72 0.17393 68 73 0.13823 69 71 0.36811 69 72 0.35059 69 73 0.24514 7 Singlet-A 5.6597 219.07 0.1882 0.000 67 70 0.16662 67 72 -0.13847 67 73 -0.11248 68 71 0.16169 68 72 -0.13885 68 73 -0.10263 69 70 -0.12295 69 71 0.48116 69 72 -0.28876 69 73 -0.17472 8 Singlet-A 5.7510 215.59 0.0075 0.000 67 71 -0.13237 67 72 -0.16994 68 72 -0.17755 69 72 0.48582 69 73 -0.32788 69 75 0.19149 9 Singlet-A 5.8252 212.84 0.3982 0.000 66 71 -0.42119 66 72 0.11275 68 71 0.44709 68 72 -0.16307 69 71 -0.19157 10 Singlet-A 5.8402 212.29 0.0242 0.000 67 71 -0.15520 67 72 -0.17765 68 71 0.16885 68 72 0.53417 68 73 -0.27389 PT20840.200S Sat Sep 7 00:27:28 2024 -88.85579 -14.33542 -14.33196 -14.30207 -14.30161 -14.29865 -10.28184 -10.28110 -10.27275 -10.20377 -10.20145 -10.18928 -10.16889 -10.15484 -10.15457 -10.14989 -10.14789 -7.94217 -5.90601 -5.90183 -5.89651 -1.03122 -0.96714 -0.93711 -0.88345 -0.86901 -0.79946 -0.78888 -0.75398 -0.73645 -0.68727 -0.67820 -0.66534 -0.63678 -0.61480 -0.61157 -0.58095 -0.54590 -0.53089 -0.50817 -0.47383 -0.46979 -0.45722 -0.44905 -0.44250 -0.43484 -0.43028 -0.42483 -0.41585 -0.41077 -0.39869 -0.38742 -0.38104 -0.37942 -0.37334 -0.36909 -0.36127 -0.35573 -0.34965 -0.34659 -0.33359 -0.32762 -0.32246 -0.32044 -0.27437 -0.26608 -0.24571 -0.23948 -0.23563 -0.02298 -0.00260 0.00071 0.00730 0.01673 0.02005 0.02259 0.02746 0.03383 0.03593 0.04026 0.05037 0.05231 0.05326 0.05674 0.06061 0.06379 0.06762 0.07395 0.07689 0.08045 0.08111 0.08409 0.08765 0.09265 0.09537 0.09631 0.10272 0.10472 0.10921 0.11385 0.11597 0.11898 0.12081 0.12505 0.12864 0.13183 0.13593 0.14276 0.14868 0.15150 0.15504 0.15688 0.15926 0.16736 0.17227 0.17489 0.17928 0.18392 0.18519 0.18845 0.18989 0.19282 0.19796 0.19980 0.20391 0.20806 0.21124 0.21613 0.21830 0.22037 0.22465 0.22591 0.23502 0.23597 0.23893 0.24231 0.24704 0.24969 0.25150 0.25459 0.25853 0.26136 0.26381 0.26584 0.27091 0.27418 0.27679 0.28073 0.28432 0.28852 0.29515 0.29672 0.29883 0.30372 0.30787 0.31406 0.31624 0.32234 0.32550 0.33347 0.33765 0.34388 0.34611 0.34940 0.35414 0.36076 0.36758 0.36864 0.37678 0.38315 0.38705 0.39411 0.40177 0.40522 0.41257 0.41485 0.42391 0.43135 0.43484 0.43875 0.45038 0.46371 0.46658 0.47449 0.47724 0.49160 0.50625 0.51016 0.51929 0.52919 0.55075 0.55464 0.56159 0.56800 0.58294 0.58341 0.58848 0.60396 0.60659 0.60993 0.61660 0.61986 0.63915 0.64499 0.64738 0.65356 0.65995 0.66277 0.66678 0.67398 0.67758 0.68561 0.68669 0.68901 0.69604 0.70801 0.71367 0.71746 0.72448 0.72825 0.73316 0.74145 0.74776 0.75210 0.75558 0.76678 0.77356 0.78486 0.79153 0.79614 0.79870 0.80395 0.81575 0.82610 0.82636 0.84302 0.84980 0.85944 0.86657 0.87587 0.88245 0.89352 0.90865 0.91442 0.92647 0.93649 0.94110 0.95527 0.96164 0.96727 0.96954 0.98034 0.99453 0.99785 1.00667 1.02014 1.02790 1.04726 1.05773 1.07071 1.08023 1.08467 1.08946 1.10591 1.12074 1.12919 1.15010 1.15984 1.16576 1.17312 1.19399 1.20523 1.21889 1.23618 1.24124 1.25037 1.25884 1.29027 1.31866 1.33341 1.35265 1.36629 1.37890 1.39615 1.40235 1.41196 1.41433 1.42616 1.43600 1.45631 1.46489 1.47660 1.48550 1.49024 1.52113 1.53176 1.53844 1.54959 1.55191 1.55464 1.55970 1.56180 1.57990 1.58693 1.59859 1.60297 1.61021 1.61186 1.61846 1.62089 1.63303 1.63847 1.64919 1.65715 1.66023 1.66608 1.67280 1.67898 1.68996 1.69972 1.70332 1.71533 1.72432 1.73020 1.73925 1.74785 1.75509 1.77077 1.78083 1.78238 1.79916 1.80132 1.81644 1.81843 1.82653 1.83608 1.84723 1.86073 1.87820 1.90054 1.91408 1.92907 1.94099 1.94985 1.95922 1.97580 1.99876 2.01495 2.02898 2.04505 2.04718 2.05311 2.06106 2.09023 2.10342 2.10935 2.12046 2.14576 2.15763 2.16281 2.17606 2.17696 2.19217 2.20226 2.21189 2.21395 2.24508 2.25554 2.27142 2.29968 2.32161 2.32443 2.33326 2.34465 2.36030 2.36811 2.39617 2.41732 2.44079 2.45560 2.46121 2.47103 2.47599 2.48747 2.49540 2.50150 2.50495 2.51222 2.52429 2.52875 2.54115 2.54348 2.54883 2.55546 2.56636 2.57381 2.58083 2.58536 2.59154 2.60461 2.61356 2.61876 2.63395 2.63655 2.64404 2.66178 2.67371 2.69250 2.69654 2.71453 2.71838 2.72535 2.73368 2.74134 2.75401 2.77449 2.77994 2.79713 2.79993 2.81235 2.82362 2.83238 2.85599 2.86953 2.87949 2.89006 2.89803 2.91355 2.92109 2.94074 2.95189 2.97230 2.97351 2.98158 3.00219 3.03533 3.04815 3.06570 3.08244 3.11884 3.18897 3.20302 3.23143 3.28845 3.29599 3.33803 3.35014 3.46238 3.48813 3.56108 3.62082 3.64228 3.67040 3.69547 3.72759 3.74409 3.76642 3.78114 3.79123 3.80989 3.81174 3.82347 3.82735 3.83856 3.84802 3.85546 3.86308 3.93710 3.94670 3.96314 3.97211 3.98856 4.02957 4.18746 4.23057 4.30783 4.33911 4.36498 4.46261 4.48085 4.78153 4.81685 4.86815 4.88547 5.14801 5.30161 5.32640 7.98753 17.31812 17.49547 17.52987 23.80140 23.84294 23.87512 23.87878 23.88823 23.90992 23.92559 23.98088 23.98175 23.98901 23.99911 35.50731 35.63636 35.67287 35.74752 35.76144 189.16431 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 S N N N N N 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 -0.130697 -0.179010 -0.302970 -0.077805 -0.284721 -0.152946 0.210349 -0.008561 -0.628899 -0.573760 -0.548635 0.206147 0.214948 -0.213493 -0.139137 -0.438190 -0.728596 0.141048 0.181027 0.147347 0.154705 0.150577 0.150416 0.149670 0.150018 0.159843 0.155808 0.158254 0.351584 0.324208 0.165072 0.169426 0.152538 0.153045 0.150049 0.203789 0.204891 0.202660 -0.00000 0.5568 4.2394 -0.4706 4.3017 -88.8607 -109.6750 -115.2314 -6.4262 -1.3112 -1.3958 15.7284 -5.0860 -10.6424 -6.4262 -1.3112 -1.3958 -32.7280 64.5106 -3.8037 -17.4845 -4.2544 -3.8549 0.3068 4.9175 -9.7035 6.5531 -5289.6672 -1958.2021 -696.7007 71.9020 -32.7976 -92.9147 -39.8118 6.1518 -1.7951 -1174.3489 -1067.6937 -466.7224 -18.3732 0.8963 -1.5029 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ16 ALCAMI 2024-09-07T00:00:00.000 0 Electronic spectrum dimethametryn CONF47 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1104.1056263 RMSD=3.838e-09 PG=C01 [X(C11H21N5S1)] 0 -1.8616798363 3.0131738176 0.076069606 0 2.0943513865 0.1518872078 0.5216604457 0 0.0704001198 -0.9765360759 0.3617584402 0 0.188342642 1.4108205351 0.3162448848 0 -1.9868189596 -1.9847423318 0.2010839692 0 -1.9242703601 0.3278990896 0.1295992885 0 3.7759472095 -1.277896897 -0.6459780449 0 2.9491856926 -1.032248228 0.6423755065 0 2.8651889359 -1.6151265394 -1.8319007967 0 4.7103220457 -0.1128758062 -0.9965197311 0 3.811563393 -0.9075061647 1.9018819751 0 0.7537880661 0.1760369038 0.3991401723 0 -1.2620128747 -0.8485851364 0.228878982 0 -1.1335300654 1.3954176848 0.1862698768 0 -3.4247164842 -2.0567133771 -0.047386867 0 -3.7899366102 -1.9635356909 -1.528422149 0 -3.6379579169 2.6319756444 -0.0940076682 0 4.3951423043 -2.1583365761 -0.4329039737 0 2.2776804224 -1.8820060873 0.7661408205 0 2.2184743232 -2.469542899 -1.6110775979 0 2.2243146183 -0.7662468735 -2.0897237103 0 3.4595512431 -1.8617095519 -2.7172566609 0 4.1425656349 0.7953152879 -1.2255278059 0 5.4087383255 0.1172960998 -0.1875850158 0 5.3035302922 -0.356811696 -1.8829792427 0 3.17819644 -0.8673718913 2.792199424 0 4.4804796037 -1.7678365352 1.9939871286 0 4.4244800282 -0.0017354227 1.8834747283 0 2.5395363658 1.0590120485 0.5486125042 0 -1.4550777023 -2.843741735 0.1963142889 0 -3.7681312133 -3.0066746221 0.3680297033 0 -3.9135132113 -1.2590145908 0.5140129845 0 -4.8740352898 -2.0466263966 -1.6541788655 0 -3.4687535331 -1.0071062799 -1.9481933634 0 -3.3165705958 -2.768596545 -2.0984283196 0 -4.1399666042 3.5989162467 -0.1664170621 0 -4.0056359199 2.094391701 0.7792317345 0 -3.8268935233 2.0544617844 -0.9980555208 Gaussian 16 7-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C11H21N5S)] 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 0 234.2161999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;2;3;4;5;6;1;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8617,3.0132,.0761;2.0944,.1519,.5217;.0704,-.9765,.3618;.1883,1.4108,.3162;-1.9868,-1.9847,.2011;-1.9243,.3279,.1296;3.7759,-1.2779,-.646;2.9492,-1.0322,.6424;2.8652,-1.6151,-1.8319;4.7103,-.1129,-.9965;3.8116,-.9075,1.9019;.7538,.176,.3991;-1.262,-.8486,.2289;-1.1335,1.3954,.1863;-3.4247,-2.0567,-.0474;-3.7899,-1.9635,-1.5284;-3.638,2.632,-.094;4.3951,-2.1583,-.4329;2.2777,-1.882,.7661;2.2185,-2.4695,-1.6111;2.2243,-.7662,-2.0897;3.4596,-1.8617,-2.7173;4.1426,.7953,-1.2255;5.4087,.1173,-.1876;5.3035,-.3568,-1.883;3.1782,-.8674,2.7922;4.4805,-1.7678,1.994;4.4245,-.0017,1.8835;2.5395,1.059,.5486;-1.4551,-2.8437,.1963;-3.7681,-3.0067,.368;-3.9135,-1.259,.514;-4.874,-2.0466,-1.6542;-3.4688,-1.0071,-1.9482;-3.3166,-2.7686,-2.0984;-4.14,3.5989,-.1664;-4.0056,2.0944,.7792;-3.8269,2.0545,-.9981; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point dimethametryn CONF47 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 32 14 14 14 14 14 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 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 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 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 962 A 860 A 860 1231 962 69 69 1375.9932752359 38 38 38 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 -0.0354598669 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.902621 0.000000 4.442109 2.322776 0.000000 2.613008 2.293464 2.390701 0.000000 5.001045 4.617782 2.296616 4.034159 0.000000 2.686537 4.041536 2.394610 2.381321 2.314591 0.000000 7.121621 2.497084 3.851939 4.585410 5.867420 5.972653 0.000000 6.311146 1.465432 2.892967 3.700973 5.046397 5.085618 1.550398 0.000000 6.885115 3.042331 3.609818 4.575630 5.273673 5.528268 1.532846 2.543393 0.000000 7.356211 3.036161 4.911182 4.949071 7.056191 6.743904 1.534018 2.575427 2.521733 0.000000 7.133794 2.444615 4.046362 4.584388 6.137947 6.129193 2.574888 1.531539 3.916310 3.136867 0.000000 3.872259 1.346367 1.340463 1.360621 3.495586 2.695869 3.512783 2.517715 3.555816 4.205413 3.575233 0.000000 3.911027 3.514519 1.345122 2.686276 1.347950 1.353720 5.131347 4.235434 4.676344 6.140982 5.342620 2.267662 0.000000 1.777493 3.475352 2.665785 1.328337 3.486231 1.329691 5.651744 4.771809 5.396864 6.150167 5.718455 2.257027 2.248082 0.000000 5.306796 5.971754 3.681036 5.020978 1.460981 2.822949 7.267353 6.492452 6.553045 8.417732 7.581825 4.758620 2.492626 4.149860 0.000000 5.573168 6.580479 4.410119 5.533153 2.498574 3.388277 7.647967 7.141108 6.671146 8.715633 8.406247 5.379470 3.274389 4.612942 1.528245 0.000000 1.824665 6.276086 5.194324 4.037339 4.911967 2.880190 8.399867 7.573589 7.959213 8.834168 8.485686 5.055914 4.226544 2.807096 4.693767 4.816572 0.000000 8.133351 3.397347 4.553190 5.567519 6.415723 6.814158 1.097259 2.124874 2.143135 2.144973 2.712262 4.404663 5.844383 6.601421 7.830015 8.260365 9.359094 0.000000 6.447735 2.056721 2.419811 3.925614 4.302999 4.790121 2.145654 1.090103 2.676978 3.486336 2.142978 2.586982 3.726397 4.765933 5.762784 6.487499 7.490705 2.449023 0.000000 7.039482 3.381697 3.276488 4.784687 4.604721 5.293200 2.185671 2.770885 1.094089 3.484375 4.161583 3.631167 4.257550 5.422574 5.870363 6.030247 7.913583 2.494559 2.449464 0.000000 5.972439 2.771135 3.270066 3.830599 4.946330 4.830456 2.180310 2.839113 1.094436 2.793246 4.297933 3.040525 4.187741 4.596527 6.143940 6.157904 7.063784 3.065201 3.066550 1.769281 0.000000 7.738389 4.050793 4.663712 5.532847 6.180194 6.471824 2.175118 3.497943 1.094497 2.753867 4.729784 4.602770 5.656793 6.335277 7.386432 7.347025 8.800527 2.486279 3.678490 1.770131 1.766252 0.000000 6.531770 2.768004 4.716086 4.288565 6.879920 6.233887 2.183689 2.872840 2.794568 1.095264 3.576291 3.808788 5.833282 5.494587 8.172261 8.404023 8.074045 3.068568 3.822642 3.809209 2.620114 3.122746 0.000000 7.830364 3.389600 5.476870 5.401813 7.698305 7.342886 2.196063 2.838959 3.489227 1.093224 2.822598 4.692149 6.753169 6.676424 9.098126 9.525929 9.390159 2.503210 3.835404 4.346936 3.813048 3.756998 1.772069 0.000000 8.156893 4.042264 5.727875 5.841768 7.755171 7.533950 2.170733 3.518035 2.744353 1.094171 4.105412 5.117827 6.914343 6.984830 9.079722 9.241126 9.596014 2.484629 4.301142 3.749018 3.113190 2.522101 1.762804 1.763578 0.000000 6.916383 2.714582 3.946816 4.501082 5.885557 5.878204 3.513816 2.168265 4.694615 4.155847 1.093357 3.562750 5.127029 5.522868 7.285344 8.271894 8.187526 3.680875 2.438304 4.782977 4.975268 5.605531 4.453838 3.850195 5.160912 0.000000 8.170646 3.398043 4.768556 5.598314 6.714723 6.992058 2.775936 2.170900 4.155707 3.425617 1.093664 4.495599 6.077569 6.692617 8.169626 8.991410 9.467159 2.459588 2.524473 4.313415 4.771809 4.821506 4.129069 3.028968 4.207050 1.773111 0.000000 7.202236 2.703264 4.714220 4.732482 6.918635 6.594799 2.906426 2.186041 4.340327 2.896278 1.093813 3.963437 5.982562 5.976957 8.340327 9.108586 8.709178 3.165028 3.064735 4.813360 4.605596 5.055425 3.221904 2.296132 3.883939 1.768709 1.770441 0.000000 4.838672 1.010837 3.205465 2.388698 5.465630 4.542650 2.901190 2.133067 3.594984 2.910853 2.704919 1.997720 4.265317 3.706195 6.755388 7.315196 6.406919 3.841612 2.960654 4.149463 3.223624 4.476935 2.405579 3.108237 3.944218 3.025314 3.721215 2.541664 0.000000 5.872244 4.655974 2.416798 4.562512 1.010273 3.206852 5.524939 4.783097 4.928271 6.847820 5.864766 3.746904 2.004740 4.251349 2.135013 3.033322 5.901926 5.923746 3.896552 4.111165 4.804153 5.797142 6.826271 7.485125 7.495803 5.666735 6.294445 6.744828 5.595761 0.000000 6.321264 6.660992 4.342329 5.930483 2.060410 3.817860 7.805767 7.006852 7.125801 9.062022 8.013175 5.529772 3.310188 5.133476 1.092214 2.164519 5.659046 8.246224 6.162403 6.328098 6.853428 7.941620 8.920408 9.709935 9.715135 7.661898 8.498120 8.856925 7.506603 2.325134 0.000000 4.759560 6.171316 3.996816 4.898199 2.082488 2.573549 7.776486 6.867644 7.181986 8.829829 7.856624 4.884288 2.698186 3.857685 1.091062 2.164062 3.947838 8.410659 6.227565 6.601716 6.685447 8.072572 8.493920 9.449383 9.566265 7.458945 8.538638 8.542734 6.856843 2.942142 1.759762 0.000000 6.137558 7.624051 5.445782 6.439269 3.432470 4.185851 8.742403 8.216198 7.753281 9.799582 9.454247 6.389738 4.245929 5.406135 2.163887 1.094527 5.084421 9.349954 7.551959 7.105238 7.226039 8.403154 9.463586 10.609849 10.319431 9.273584 10.044590 10.156720 8.334166 3.968500 2.496807 2.498798 0.000000 4.779433 6.196094 4.226396 4.934410 2.787704 2.912883 7.365784 6.921100 6.364121 8.282669 8.236262 4.973898 3.103945 3.972571 2.171792 1.092760 4.087732 8.090877 6.415182 5.881915 5.699918 7.023049 7.855135 9.119972 8.796596 8.165341 8.905605 8.831511 6.826597 3.468001 3.074539 2.514703 1.772530 0.000000 6.346181 6.683724 4.553633 5.965114 2.769553 4.060898 7.391590 7.055963 6.294099 8.526316 8.383104 5.610395 3.650207 5.227287 2.173763 1.094123 5.769504 7.913084 6.347239 5.564501 5.891595 6.864490 8.312769 9.386731 8.953729 8.349545 8.862470 9.134273 7.480067 2.955782 2.518731 3.075716 1.773216 1.774423 0.000000 2.364843 7.156967 6.240266 4.873909 5.995694 3.961879 9.309940 8.506345 8.890010 9.632968 9.370834 5.998733 5.312170 3.744123 5.701920 5.737460 1.091893 10.298789 8.490958 8.907469 7.953479 9.699376 8.808078 10.163655 10.381426 9.069545 10.381786 9.514016 7.181792 6.989138 6.637599 4.910576 5.884254 4.984044 6.704914 0.000000 2.436215 6.406989 5.120444 4.274469 4.587942 2.806172 8.599802 7.626543 8.233272 9.164783 8.448689 5.145549 4.060969 3.014823 4.272287 4.673175 1.089372 9.493579 7.435857 8.079766 7.431450 9.143587 8.491163 9.668200 9.987810 8.026925 9.402478 8.756709 6.630571 5.588408 5.123121 3.365139 4.880946 4.164899 5.692486 1.782103 0.000000 2.436173 6.402380 5.121029 4.273615 4.597715 2.805815 8.308535 7.624568 7.677574 8.808031 8.690737 5.144247 4.063454 3.015157 4.238783 4.053018 1.089276 9.255752 7.474891 7.575545 6.765002 8.448925 8.071522 9.471345 9.484828 8.483775 9.621576 8.978660 6.626804 5.571753 5.242589 3.643210 4.283215 3.225558 4.973243 1.781846 1.786699 0.000000 C11H21N5S 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 0 234.2161999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;2;3;4;5;6;1;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4888,-2.602,.2783;1.9857,-.7178,-.4032;.2384,.8059,-.5469;-.145,-1.5119,-.1036;-1.5665,2.2205,-.672;-1.989,-.0096,-.2185;3.9021,.5229,.6085;3.0711,.2307,-.6673;3.0556,1.2361,1.6688;4.565,-.7284,1.1984;3.9162,-.2806,-1.8378;.6672,-.4496,-.3554;-1.094,.9741,-.4714;-1.4371,-1.208,-.0539;-2.9629,2.6227,-.5215;-3.3723,2.8618,.9313;-4.1499,-1.847,.2815;4.6958,1.2102,.2897;2.5944,1.1641,-.9671;2.6062,2.1523,1.2741;2.2462,.5914,2.0253;3.6685,1.5066,2.5343;3.8155,-1.4501,1.5404;5.2179,-1.2306,.4796;5.1763,-.46,2.0654;3.3083,-.345,-2.7443;4.7517,.3982,-2.0313;4.3263,-1.2743,-1.6359;2.2325,-1.6869,-.2554;-.8676,2.9423,-.7777;-3.0915,3.5363,-1.1061;-3.5947,1.8554,-.9715;-4.4178,3.1822,.9794;-3.267,1.9472,1.5201;-2.7543,3.6408,1.3877;-4.8439,-2.6655,.4826;-4.378,-1.405,-.6878;-4.2343,-1.0962,1.0662; 0.5762359 0.2336323 0.1886034 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= 860 RedAO= T EigKep= 5.30D-06 NBF= 860 NBsUse= 860 1.00D-06 EigRej= -1.00D+00 NBFU= 860 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= 949 949 949 949 949 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1104.11129706801 -1104.15918250190 -0.047885433886 -1104.15914702703 0.000035474866 -1104.15947565320 -0.000328626169 -1104.15949556507 -0.000019911871 -1104.15949848886 -0.000002923783 -1104.15949870283 -0.000000213973 -1104.15949871713 -0.000000014297 -1104.15949871905 -0.000000001924 -1104.15949871916 -0.000000000108 -1104.15949871916 0.000000000003 -1104.15949872 11 1.100108830369e+03 -5.340835532589e+03 1.760616892566e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1413709901 LenY= 1412783495 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. PT17065.600S Sat Sep 7 01:03:15 2024 -88.85477 -14.33389 -14.33049 -14.29983 -14.29921 -14.29643 -10.27849 -10.27789 -10.26939 -10.20231 -10.19987 -10.18714 -10.16784 -10.15360 -10.15331 -10.14877 -10.14681 -7.94000 -5.90352 -5.89973 -5.89509 -1.02680 -0.96431 -0.93376 -0.88001 -0.86554 -0.79810 -0.78573 -0.75260 -0.73543 -0.68495 -0.67759 -0.66316 -0.63542 -0.61251 -0.61003 -0.57891 -0.54385 -0.52876 -0.50559 -0.47258 -0.46874 -0.45605 -0.44777 -0.44081 -0.43422 -0.42934 -0.42416 -0.41520 -0.41008 -0.39759 -0.38659 -0.38056 -0.37826 -0.37301 -0.36839 -0.36049 -0.35511 -0.34853 -0.34604 -0.33279 -0.32740 -0.32194 -0.31983 -0.27282 -0.26451 -0.24537 -0.23889 -0.23509 -0.02320 -0.00211 -0.00015 0.00571 0.01523 0.01850 0.02141 0.02594 0.03269 0.03359 0.03851 0.04865 0.05076 0.05188 0.05463 0.05830 0.06159 0.06526 0.07184 0.07498 0.07852 0.07898 0.08222 0.08623 0.09087 0.09350 0.09396 0.09984 0.10291 0.10707 0.11118 0.11400 0.11689 0.11851 0.12277 0.12587 0.12934 0.13343 0.13966 0.14653 0.14918 0.15199 0.15377 0.15675 0.16395 0.16646 0.17109 0.17357 0.17775 0.17908 0.18433 0.18448 0.18591 0.19282 0.19397 0.19763 0.20163 0.20444 0.20904 0.21162 0.21280 0.21839 0.21929 0.22449 0.22684 0.23090 0.23314 0.23767 0.23965 0.24102 0.24634 0.24783 0.25067 0.25166 0.25631 0.26177 0.26274 0.26695 0.26849 0.27259 0.27652 0.27927 0.28549 0.28582 0.28805 0.29242 0.29523 0.29928 0.30345 0.30483 0.31036 0.31520 0.31939 0.32325 0.32614 0.32997 0.33420 0.33797 0.34031 0.34480 0.34685 0.35263 0.35669 0.35757 0.36331 0.36482 0.36921 0.37217 0.38037 0.38262 0.38474 0.38712 0.39504 0.39850 0.40473 0.40847 0.41140 0.41652 0.42383 0.42796 0.43239 0.43712 0.44028 0.44681 0.46022 0.46468 0.46903 0.47516 0.48088 0.48472 0.49053 0.49212 0.49624 0.50289 0.51008 0.51543 0.51897 0.52199 0.53115 0.53730 0.54296 0.54504 0.54642 0.55939 0.56576 0.57026 0.57559 0.58225 0.58395 0.59114 0.59356 0.59960 0.60256 0.60823 0.61170 0.61307 0.61602 0.62241 0.62611 0.63458 0.63620 0.64245 0.64403 0.64981 0.65157 0.65610 0.65903 0.66170 0.66899 0.67233 0.67790 0.67844 0.68150 0.68936 0.69461 0.69660 0.70174 0.70287 0.70368 0.71227 0.71413 0.71611 0.71904 0.72759 0.73015 0.73236 0.73875 0.74168 0.74649 0.75243 0.75393 0.75952 0.76433 0.77309 0.77506 0.77980 0.78701 0.78919 0.79827 0.80755 0.81344 0.81540 0.82488 0.83036 0.83534 0.83748 0.84452 0.84749 0.85373 0.86279 0.86615 0.87335 0.88173 0.88288 0.88773 0.89925 0.90297 0.90980 0.91617 0.92273 0.92512 0.93541 0.94664 0.94927 0.95533 0.96123 0.96903 0.97706 0.98362 0.99049 0.99407 1.00096 1.00716 1.01274 1.02025 1.02488 1.02853 1.03667 1.04461 1.05620 1.06350 1.07084 1.07418 1.07847 1.08317 1.09526 1.09685 1.09853 1.10292 1.10731 1.11917 1.12151 1.12576 1.13661 1.13968 1.14345 1.14704 1.15791 1.16045 1.16258 1.16582 1.17291 1.17489 1.17784 1.18713 1.18819 1.19573 1.19763 1.20453 1.20961 1.21313 1.22120 1.22860 1.23452 1.23755 1.24359 1.25254 1.25766 1.26296 1.27211 1.27551 1.27839 1.29370 1.29933 1.30995 1.32010 1.32506 1.32644 1.33376 1.34156 1.34832 1.35739 1.36229 1.36778 1.37606 1.38136 1.38524 1.39119 1.39419 1.40043 1.40894 1.41154 1.41947 1.42093 1.43306 1.43721 1.44387 1.44767 1.45767 1.46473 1.47070 1.47688 1.47960 1.48524 1.48993 1.49405 1.50556 1.50824 1.51505 1.52690 1.53701 1.54640 1.54825 1.55512 1.55890 1.56562 1.58271 1.59139 1.59298 1.60068 1.60224 1.61820 1.62396 1.63119 1.63890 1.64276 1.65058 1.65910 1.66261 1.68034 1.68986 1.69425 1.71154 1.71639 1.72998 1.74026 1.74546 1.75787 1.76739 1.77426 1.77985 1.79544 1.79911 1.80938 1.81609 1.83180 1.84125 1.84806 1.85997 1.89016 1.89213 1.89956 1.91178 1.91829 1.92984 1.93098 1.93943 1.95166 1.96872 1.98000 1.98332 1.99405 2.00342 2.01642 2.01931 2.03766 2.05211 2.05724 2.06740 2.07492 2.08407 2.09104 2.09368 2.10229 2.10731 2.11917 2.12154 2.13216 2.14168 2.14747 2.15500 2.16201 2.17443 2.17621 2.18440 2.19658 2.20139 2.21108 2.22249 2.23755 2.24433 2.25877 2.27500 2.28922 2.29902 2.31735 2.32114 2.35213 2.36694 2.38275 2.38815 2.40750 2.41517 2.42713 2.43097 2.47322 2.48189 2.49111 2.49308 2.49815 2.54224 2.55179 2.57256 2.57629 2.61944 2.63224 2.64110 2.65373 2.69672 2.70253 2.72213 2.72855 2.73721 2.75034 2.76573 2.77284 2.77877 2.78502 2.79456 2.81441 2.82439 2.83624 2.85164 2.85956 2.87147 2.87646 2.88277 2.88494 2.89375 2.89663 2.91434 2.92079 2.93207 2.93940 2.94951 2.95216 2.96019 2.96428 2.97537 2.98138 2.98915 3.00123 3.00464 3.00591 3.02518 3.04218 3.05960 3.06501 3.09140 3.09831 3.10436 3.11425 3.11888 3.12206 3.14472 3.15012 3.15519 3.15758 3.16799 3.18264 3.18568 3.19255 3.19803 3.20887 3.21771 3.22888 3.24181 3.26024 3.26643 3.26784 3.27426 3.28688 3.29255 3.29927 3.30665 3.31229 3.31354 3.33208 3.33781 3.34708 3.35189 3.35434 3.35930 3.36674 3.38402 3.38664 3.39637 3.40926 3.41564 3.43536 3.43986 3.45455 3.47035 3.47967 3.48551 3.49799 3.52050 3.53591 3.54716 3.56335 3.56611 3.57341 3.58919 3.60021 3.61744 3.63840 3.64108 3.65267 3.67034 3.67392 3.68047 3.69723 3.70435 3.72240 3.73615 3.75388 3.76671 3.78033 3.79103 3.79704 3.80746 3.83411 3.84411 3.86583 3.87621 3.88561 3.90790 3.91701 3.92617 3.93606 3.94239 3.96899 3.96948 3.98450 4.01017 4.03159 4.04467 4.05442 4.07082 4.08229 4.09572 4.10644 4.12839 4.14046 4.15103 4.17113 4.18138 4.19574 4.20087 4.21277 4.22392 4.23483 4.24817 4.26724 4.26902 4.27584 4.27616 4.28529 4.30522 4.30838 4.31450 4.31583 4.32388 4.33008 4.33658 4.33901 4.34628 4.35858 4.36454 4.36935 4.37096 4.38511 4.38638 4.39393 4.40782 4.40830 4.41775 4.42727 4.44437 4.45579 4.46385 4.47173 4.47778 4.49067 4.50121 4.51234 4.51413 4.53441 4.55998 4.56208 4.56504 4.58078 4.59121 4.59686 4.60456 4.60713 4.61764 4.62941 4.63933 4.64464 4.65884 4.66860 4.68306 4.69628 4.70060 4.71112 4.72453 4.72786 4.74555 4.75649 4.77441 4.78862 4.80138 4.80634 4.81356 4.82779 4.83840 4.85905 4.86352 4.88315 4.89925 4.93876 4.94636 4.97283 4.98483 5.00767 5.01649 5.06093 5.09308 5.11222 5.16912 5.20430 5.20945 5.22679 5.28621 5.32495 5.35754 5.39576 5.42464 5.44668 5.48178 5.49379 5.49924 5.53796 5.58433 5.63371 5.69937 5.70903 5.73968 5.75692 5.76275 5.79402 5.79451 5.79833 5.81452 5.81892 5.83358 5.84792 5.86734 5.88019 5.95798 6.04297 6.11857 6.21260 6.28137 6.29069 6.30511 6.56245 6.63065 7.11754 7.16014 7.17733 7.19383 7.20132 7.21851 7.22061 7.22948 7.26926 7.30230 7.32072 7.33265 7.34441 7.36244 7.37514 7.37825 7.39977 7.40745 7.43498 7.43942 7.48046 7.49849 7.51832 7.56514 7.59066 7.63468 7.65958 7.68447 7.69357 7.75907 7.77833 7.79102 7.81911 7.85114 7.87254 7.91161 7.93238 7.95557 7.96467 7.99997 8.03337 8.07183 8.10182 8.12651 8.17300 8.20777 8.23494 8.25592 8.27203 8.28372 8.37935 8.40112 8.43237 8.52586 8.56798 8.63874 8.80204 10.37047 10.39176 10.39860 10.44192 10.45580 10.51462 10.58616 10.60462 10.61149 10.63131 10.72890 10.74249 10.79157 10.83782 10.87050 10.90413 11.04255 11.13277 11.22483 11.28006 11.38092 11.41916 11.50000 11.56756 11.80705 17.45673 17.93855 17.97300 24.18241 24.27088 24.30266 24.36898 24.41496 24.49298 24.51318 24.54337 25.02408 25.19867 25.24770 36.17006 36.20148 36.28565 36.30529 36.43123 189.52345 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 S N N N N N 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 -0.214562 -0.724596 -1.066496 -0.896278 -0.861171 -0.902433 0.156394 0.014071 -0.566793 -0.504143 -0.371980 1.076454 1.341046 0.795601 0.099712 -0.458328 -0.521461 0.118693 0.164170 0.160119 0.185259 0.147125 0.163361 0.153829 0.149149 0.142764 0.154929 0.166738 0.274690 0.263266 0.143062 0.169225 0.151733 0.169085 0.152319 0.185358 0.193985 0.196103 -0.00000 0.5657 4.1523 -0.4786 4.2179 -88.7244 -109.1144 -114.9118 -6.2062 -1.2982 -1.4779 15.5258 -4.8642 -10.6616 -6.2062 -1.2982 -1.4779 -32.9168 62.4586 -4.0418 -17.8567 -4.6392 -3.9736 -0.1384 4.6925 -9.7414 6.6389 -5285.1335 -1952.1701 -695.8856 75.0443 -32.3357 -88.7459 -39.8982 6.0155 -2.7050 -1173.6407 -1067.1150 -465.0619 -18.3855 1.1618 -1.1944 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ16 ALCAMI 2024-09-07T00:00:00.000 0 Single Point dimethametryn CONF47octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1104.1594987 RMSD=2.859e-09 Dipole=-0.1226146,-1.6524093,-0.0912175 Quadrupole=12.5994356,-4.5148432,-8.0845924,0.9792092,2.0912222,-0.6547219 PG=C01 [X(C11H21N5S1)] 0 -1.8616798363 3.0131738176 0.076069606 0 2.0943513865 0.1518872078 0.5216604457 0 0.0704001198 -0.9765360759 0.3617584402 0 0.188342642 1.4108205351 0.3162448848 0 -1.9868189596 -1.9847423318 0.2010839692 0 -1.9242703601 0.3278990896 0.1295992885 0 3.7759472095 -1.277896897 -0.6459780449 0 2.9491856926 -1.032248228 0.6423755065 0 2.8651889359 -1.6151265394 -1.8319007967 0 4.7103220457 -0.1128758062 -0.9965197311 0 3.811563393 -0.9075061647 1.9018819751 0 0.7537880661 0.1760369038 0.3991401723 0 -1.2620128747 -0.8485851364 0.228878982 0 -1.1335300654 1.3954176848 0.1862698768 0 -3.4247164842 -2.0567133771 -0.047386867 0 -3.7899366102 -1.9635356909 -1.528422149 0 -3.6379579169 2.6319756444 -0.0940076682 0 4.3951423043 -2.1583365761 -0.4329039737 0 2.2776804224 -1.8820060873 0.7661408205 0 2.2184743232 -2.469542899 -1.6110775979 0 2.2243146183 -0.7662468735 -2.0897237103 0 3.4595512431 -1.8617095519 -2.7172566609 0 4.1425656349 0.7953152879 -1.2255278059 0 5.4087383255 0.1172960998 -0.1875850158 0 5.3035302922 -0.356811696 -1.8829792427 0 3.17819644 -0.8673718913 2.792199424 0 4.4804796037 -1.7678365352 1.9939871286 0 4.4244800282 -0.0017354227 1.8834747283 0 2.5395363658 1.0590120485 0.5486125042 0 -1.4550777023 -2.843741735 0.1963142889 0 -3.7681312133 -3.0066746221 0.3680297033 0 -3.9135132113 -1.2590145908 0.5140129845 0 -4.8740352898 -2.0466263966 -1.6541788655 0 -3.4687535331 -1.0071062799 -1.9481933634 0 -3.3165705958 -2.768596545 -2.0984283196 0 -4.1399666042 3.5989162467 -0.1664170621 0 -4.0056359199 2.094391701 0.7792317345 0 -3.8268935233 2.0544617844 -0.9980555208