Gaussian 16 GINC-DEPAZ22 PAULAPLA Optimization oxpoconazole CONF4 water EM64L-G16RevC.01 1-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 49 49 96 96 702 (5D, 7F) 6-311+G(d,p) 141 141 C1[X(C19H24ClN3O2)] C1[X(C19H24ClN3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 337.67519999999973 0 1 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2927396/Gau-6947.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2927396/" chk=/home/paulapla/almacen/ADAMA/censo_results/oxpoconazole/water/CONF4/opt-b3l #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 oxpoconazole CONF4 water 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 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 7 9 15 7 8 15 15 18 19 19 22 10 11 9 12 13 26 27 14 28 29 30 31 32 33 34 35 36 37 38 16 39 40 17 41 42 20 21 22 43 44 23 45 24 46 47 25 48 25 49 1.7347 1.4072 1.4078 1.2131 1.4917 1.4914 1.3409 1.4236 1.3746 1.3589 1.3012 1.3716 1.5225 1.5293 1.5341 1.5222 1.526 1.0966 1.0891 1.5256 1.0934 1.0898 1.0861 1.0905 1.0904 1.0908 1.0913 1.0887 1.0899 1.0907 1.0869 1.5342 1.091 1.0928 1.5028 1.0922 1.0927 1.3933 1.3915 1.3577 1.0768 1.0769 1.3856 1.0841 1.3876 1.0832 1.078 1.3852 1.0813 1.3838 1.0815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 7 7 7 8 15 15 18 19 2 2 2 4 4 10 4 4 4 9 9 12 2 2 2 8 8 26 7 7 7 14 14 28 7 7 7 30 30 31 8 8 8 33 33 34 8 8 8 36 36 37 10 10 10 16 16 39 3 3 4 14 14 14 17 17 41 16 16 20 5 5 22 5 5 6 17 17 23 17 17 24 6 6 18 20 20 25 21 21 25 1 1 23 2 4 4 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 9 8 15 15 18 19 19 22 4 10 11 10 11 11 9 12 13 12 13 13 8 26 27 26 27 27 14 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 16 39 40 39 40 40 4 5 5 17 41 42 41 42 42 20 21 21 22 43 43 6 44 44 23 45 45 24 46 46 18 47 47 25 48 48 25 49 49 23 24 24 106.6899 110.398 119.4527 127.7792 124.3236 127.9983 106.9214 105.4868 101.6936 108.6894 110.0425 112.4678 112.6449 110.866 98.7318 113.6259 114.0602 109.9519 108.9981 110.7434 104.6013 111.6873 109.1021 111.297 112.2059 107.9593 115.5123 107.4918 107.4117 109.8143 110.6385 105.4445 111.9671 108.7185 112.5449 107.6797 107.727 108.0215 111.7698 108.7275 113.0444 107.5698 108.652 106.8195 112.2063 108.8052 112.8206 107.6298 108.5506 106.5497 112.334 110.2999 110.6347 109.1837 107.9417 106.2322 125.851 118.0055 116.1427 111.186 108.7962 110.0039 109.7733 110.2934 106.6721 120.0272 121.8686 117.9831 105.258 122.4317 132.2681 111.7297 122.4989 125.7152 121.5317 119.6908 118.7768 121.4057 119.8432 118.7496 110.5697 121.8255 127.604 119.0046 120.2879 120.7066 119.1131 120.1864 120.7 119.42 119.6356 120.9435 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 9 9 9 7 7 7 8 8 8 15 15 15 7 7 7 15 15 15 7 7 8 8 18 18 19 19 15 15 19 19 15 15 18 18 22 22 19 19 2 2 2 4 4 4 11 11 11 2 2 2 4 4 4 10 10 10 4 4 4 12 12 12 13 13 13 4 4 4 9 9 9 13 13 13 4 4 4 9 9 9 12 12 12 7 7 7 28 28 28 29 29 29 10 10 10 39 39 39 40 40 40 14 14 41 41 42 42 16 16 21 21 16 16 20 20 5 5 43 43 17 17 45 45 17 17 46 46 20 20 48 48 21 21 49 49 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 7 7 7 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 4 10 11 8 26 27 2 10 11 2 10 11 9 12 13 9 12 13 3 5 3 5 3 4 3 4 22 43 22 43 6 44 6 44 5 44 18 47 14 28 29 14 28 29 14 28 29 30 31 32 30 31 32 30 31 32 2 26 27 2 26 27 2 26 27 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 16 39 40 16 39 40 16 39 40 17 41 42 17 41 42 17 41 42 20 21 20 21 20 21 23 45 23 45 24 46 24 46 6 47 6 47 25 48 25 48 25 49 25 49 1 24 1 24 1 23 1 23 -36.9566 -155.7728 82.6493 44.4989 -75.9996 164.7324 15.9773 132.0622 -101.7691 179.839 -64.0761 62.0926 8.7624 125.1218 -106.6587 -153.4057 -37.0462 91.1732 -7.3736 172.2866 153.3804 -26.9593 -50.2156 130.0963 118.4877 -61.2004 172.5731 -9.523 1.8586 179.7624 -171.8736 5.5439 -1.6091 175.8084 0.6398 -176.6775 0.597 -179.1035 55.1924 -67.7779 179.1771 -56.6114 -179.5817 67.3733 176.2656 53.2953 -59.7497 170.5763 51.7319 -67.8946 -76.7207 164.435 44.8085 50.305 -68.5394 171.8341 -30.8675 89.8906 -149.0061 -150.0182 -29.2601 91.8432 88.4151 -150.8268 -29.7235 -43.382 -161.9767 79.583 66.195 -52.3997 -170.84 -173.2865 68.1188 -50.3214 48.0435 167.0289 -74.9528 -61.1982 57.7873 175.8056 177.7174 -63.2971 54.7212 153.055 -84.8896 32.3536 -85.2126 36.8429 154.086 30.7753 152.8307 -89.9261 -67.7721 171.2185 54.7043 169.5406 48.5311 -67.983 54.4692 -66.5403 176.9456 -75.6824 100.2366 44.7518 -139.3291 162.0086 -22.0724 174.9562 -4.7444 -1.1194 179.18 -174.7213 4.8318 1.2778 -179.1691 -1.5436 178.1351 -179.1527 0.5261 -0.0164 -179.6711 179.6868 0.0321 -0.2982 179.4279 -179.8561 -0.1299 -179.2945 1.0437 0.3587 -179.3031 179.4488 -0.8901 -0.2759 179.3852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 727 A 702 A 1109 727 2580.7984355105 49 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= 702 RedAO= T EigKep= 1.10D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 8.82D-07 NBFU= 701 Berny optimization. local minimum Step number 21 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00180 0.00330 0.00423 0.00442 0.00481 0.00568 0.00694 0.00754 0.00930 0.01565 0.01676 0.01820 0.02052 0.02216 0.02235 0.02264 0.02272 0.02279 0.02286 0.02300 0.02306 0.02319 0.02498 0.02522 0.02600 0.03506 0.03809 0.04421 0.04452 0.04604 0.04770 0.04853 0.05090 0.05230 0.05393 0.05502 0.05535 0.05604 0.05693 0.05835 0.05856 0.05908 0.06410 0.06527 0.06859 0.07654 0.08451 0.09009 0.09101 0.09220 0.09529 0.10632 0.11221 0.12375 0.12720 0.13250 0.14073 0.14832 0.15567 0.15883 0.15947 0.15978 0.15987 0.15994 0.15997 0.16001 0.16004 0.16008 0.16022 0.16047 0.16084 0.16146 0.16287 0.17232 0.18257 0.19540 0.21270 0.22020 0.22467 0.23239 0.23530 0.24046 0.24761 0.24992 0.25020 0.25830 0.26130 0.26472 0.27881 0.28761 0.29472 0.29570 0.30021 0.30226 0.30471 0.31231 0.31809 0.33055 0.34033 0.34196 0.34435 0.34535 0.34629 0.34652 0.34693 0.34720 0.34727 0.34751 0.34778 0.34905 0.34927 0.34995 0.35129 0.35404 0.35541 0.35601 0.35742 0.35825 0.36062 0.36269 0.36380 0.36461 0.37856 0.39630 0.40797 0.41622 0.43279 0.43380 0.44917 0.46898 0.47213 0.47748 0.48159 0.49154 0.51000 0.52335 0.57351 0.63350 0.63586 0.92518 0.96155 -3.24983047e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 D1 D2 D3 D4 D5 D6 D7 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1.92608 1.85927 1.93565 1.89039 1.93992 1.90094 1.89586 1.90046 1.93896 1.88823 1.95742 1.89228 1.90443 1.88047 1.94078 1.89027 1.95567 1.89136 1.90444 1.87920 1.96322 1.92252 1.91987 1.91074 1.88257 1.86175 2.19394 2.05278 2.03646 1.94270 1.89649 1.91989 1.91184 1.91901 1.87242 2.09355 2.12483 2.06203 1.84023 2.12261 2.31995 1.94532 2.13191 2.20499 2.12117 2.08643 2.07535 2.11819 2.08781 2.07704 1.92745 2.12484 2.23089 2.07092 2.10645 2.10568 2.07268 2.10582 2.10460 2.07977 2.08221 2.12118 -0.60082 -2.67993 1.46443 0.77023 -1.32627 2.86167 0.21668 2.24575 -1.82991 -3.09878 -1.06972 1.13782 0.20953 2.25031 -1.80009 -2.73703 -0.69625 1.53654 -0.08870 3.04963 2.84252 -0.30233 -1.02219 2.12239 1.90788 -1.23072 2.99751 -0.17047 0.03007 -3.13791 -2.98250 0.11480 -0.02378 3.07353 0.00704 -3.08800 0.01286 -3.12513 1.04253 -1.10458 -3.08859 -0.91360 -3.06070 1.23847 -3.11949 1.01659 -0.96742 3.13605 1.05095 -1.03612 -1.18901 3.00907 0.92201 1.02815 -1.05695 3.13917 -0.56861 1.52359 -2.61410 -2.64879 -0.55660 1.58890 1.48945 -2.70154 -0.55605 -0.74000 -2.81511 1.39651 1.17643 -0.89868 -2.97024 -2.98495 1.22312 -0.84844 0.94649 3.02284 -1.19010 -0.95019 1.12616 -3.08678 -3.08534 -1.00900 1.06125 2.69997 -1.44638 0.60101 -1.46973 0.66710 2.71449 0.57977 2.71660 -1.51919 -1.17918 2.99725 0.95227 2.96053 0.85379 -1.19119 0.94117 -1.16557 3.07263 -1.22891 1.83122 0.86880 -2.35425 2.92231 -0.30074 3.04642 -0.07176 -0.01662 -3.13480 -3.04728 0.07620 0.01428 3.13775 -0.02684 3.11087 -3.13776 -0.00005 0.00349 -3.12073 3.12182 -0.00241 0.00107 3.12898 -3.12252 0.00540 -3.12285 0.01265 0.00138 3.13689 3.12060 -0.01489 -0.00732 3.14037 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.000677 0.000158 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.822055e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 7 9 15 7 8 15 15 18 19 19 22 10 11 9 12 13 26 27 14 28 29 30 31 32 33 34 35 36 37 38 16 39 40 17 41 42 20 21 22 43 44 23 45 24 46 47 25 48 25 49 1.7711 1.4274 1.4291 1.2285 1.511 1.5122 1.3395 1.4438 1.3862 1.3689 1.3155 1.3869 1.5286 1.5308 1.5398 1.5288 1.5322 1.0945 1.0884 1.5336 1.0938 1.0899 1.0884 1.092 1.0908 1.092 1.0935 1.0898 1.0906 1.0931 1.088 1.5441 1.093 1.092 1.5119 1.0943 1.0941 1.4004 1.3981 1.3647 1.0771 1.0761 1.3919 1.0848 1.3954 1.0846 1.0784 1.391 1.0826 1.3892 1.0828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 7 7 7 8 15 15 18 19 2 2 2 4 4 10 4 4 4 9 9 12 2 2 2 8 8 26 7 7 7 14 14 28 7 7 7 30 30 31 8 8 8 33 33 34 8 8 8 36 36 37 10 10 10 16 16 39 3 3 4 14 14 14 17 17 41 16 16 20 5 5 22 5 5 6 17 17 23 17 17 24 6 6 18 20 20 25 21 21 25 1 1 23 2 4 4 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 9 8 15 15 18 19 19 22 4 10 11 10 11 11 9 12 13 12 13 13 8 26 27 26 27 27 14 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 16 39 40 39 40 40 4 5 5 17 41 42 41 42 42 20 21 21 22 43 43 6 44 44 23 45 45 24 46 46 18 47 47 25 48 48 25 49 49 23 24 24 106.9984 110.4315 119.5809 129.0758 124.1148 127.9169 107.0915 105.5479 101.8256 108.6946 110.003 112.6784 111.491 111.6667 98.7161 113.4775 112.7907 110.5003 109.1775 111.4352 104.6767 110.9159 108.2918 111.2852 112.1718 109.393 115.6132 106.6747 106.9238 110.284 110.3567 106.5273 110.9051 108.3126 111.1498 108.9146 108.6241 108.8876 111.0942 108.1882 112.1524 108.419 109.1157 107.7426 111.1997 108.3049 112.0513 108.3665 109.1164 107.6691 112.4855 110.1527 110.0014 109.4767 107.8625 106.6697 125.7038 117.6162 116.6797 111.3073 108.6604 110.0022 109.5402 109.9521 107.2816 119.9515 121.7436 118.1459 105.4377 121.617 132.9229 111.4589 122.1504 126.336 121.5343 119.5433 118.9091 121.3632 119.6228 119.006 110.4343 121.744 127.8212 118.655 120.6904 120.6471 118.7556 120.6548 120.5848 119.1621 119.3019 121.5352 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 9 9 9 7 7 7 8 8 8 15 15 15 7 7 7 15 15 15 7 7 8 8 18 18 19 19 15 15 19 19 15 15 18 18 22 22 19 19 2 2 2 4 4 4 11 11 11 2 2 2 4 4 4 10 10 10 4 4 4 12 12 12 13 13 13 4 4 4 9 9 9 13 13 13 4 4 4 9 9 9 12 12 12 7 7 7 28 28 28 29 29 29 10 10 10 39 39 39 40 40 40 14 14 41 41 42 42 16 16 21 21 16 16 20 20 5 5 43 43 17 17 45 45 17 17 46 46 20 20 48 48 21 21 49 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 7 7 7 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 4 10 11 8 26 27 2 10 11 2 10 11 9 12 13 9 12 13 3 5 3 5 3 4 3 4 22 43 22 43 6 44 6 44 5 44 18 47 14 28 29 14 28 29 14 28 29 30 31 32 30 31 32 30 31 32 2 26 27 2 26 27 2 26 27 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 16 39 40 16 39 40 16 39 40 17 41 42 17 41 42 17 41 42 20 21 20 21 20 21 23 45 23 45 24 46 24 46 6 47 6 47 25 48 25 48 25 49 25 49 1 24 1 24 1 23 1 -34.4241 -153.5484 83.9059 44.131 -75.9897 163.9626 12.4136 128.6711 -104.847 -177.5432 -61.2857 65.1962 12.0068 128.9349 -103.1371 -156.8246 -39.8966 88.0315 -5.0821 174.7276 162.8708 -17.3195 -58.5681 121.6063 109.2981 -70.5275 171.7342 -9.7783 1.7247 -179.7878 -170.8761 6.591 -1.3662 176.1009 0.4075 -176.9303 0.7342 -179.0572 59.736 -63.2836 -176.9583 -52.3422 -175.3618 70.9635 -178.73 58.2504 -55.4243 179.687 60.2197 -59.3608 -68.1208 172.4118 52.8313 58.9131 -60.5543 179.8652 -32.58 87.2938 -149.7791 -151.764 -31.8901 91.037 85.3399 -154.7862 -31.8591 -42.4045 -161.2998 80.0086 67.3983 -51.4969 -170.1886 -171.0306 70.0742 -48.6175 54.2262 173.1923 -68.1921 -54.4466 64.5195 -176.8649 -176.7829 -57.8168 60.7988 154.7019 -82.8663 34.4406 -84.2051 38.2267 155.5337 33.2218 155.6535 -87.0395 -67.5617 171.7313 54.5627 169.626 48.9191 -68.2495 53.9267 -66.7803 176.0511 -70.4174 104.9144 49.7712 -134.897 167.4291 -17.2391 174.5456 -4.1127 -0.9525 -179.6108 -174.5949 4.3681 0.8181 179.7811 -1.5377 178.2377 -179.7787 -0.0033 0.2004 -178.8053 178.867 -0.1387 0.0614 179.2775 -178.9079 0.3082 -178.9263 0.7251 0.0799 179.7312 178.7972 -0.8537 -0.4195 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0698021763 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.313873 0.000000 4.755748 4.128259 0.000000 6.386564 2.248657 2.274935 0.000000 4.848885 4.574957 2.262800 2.346690 0.000000 4.838587 6.320581 4.318975 4.272377 2.202068 0.000000 7.118373 1.407225 2.806532 1.491729 3.729540 5.702055 0.000000 7.503345 2.329013 3.636039 1.491408 2.939783 4.404779 2.449570 0.000000 8.670983 1.407780 4.417746 2.296204 4.327864 5.931007 2.258322 1.534134 0.000000 6.654933 2.381461 3.106164 2.505826 4.312361 6.112753 1.522498 3.646146 3.568275 0.000000 7.617654 2.407077 2.975147 2.514075 4.407869 6.564215 1.529270 3.393034 2.973522 2.513023 0.000000 7.856828 3.616668 4.072754 2.522067 3.018039 4.285568 3.607608 1.522151 2.502836 4.936086 4.084010 0.000000 7.688322 3.085619 4.595961 2.531541 3.423606 4.185086 3.456696 1.525997 2.491274 4.240143 4.701258 2.508186 0.000000 6.647703 2.914924 3.966415 3.044265 4.547186 5.901679 2.578010 3.887082 4.003168 1.525569 3.909699 5.333081 3.899332 0.000000 5.217948 3.523607 1.213148 1.340932 1.423605 3.575890 2.447544 2.544156 3.574597 3.061907 3.052800 3.041732 3.426334 3.642858 0.000000 6.019612 4.422974 4.483230 4.216322 5.179457 6.276910 3.875541 5.217401 5.504168 2.541645 5.024252 6.583355 5.119588 1.534201 4.420958 0.000000 4.520626 5.091648 3.814060 4.182418 4.467802 5.416393 4.220769 5.352220 5.976641 3.085203 5.238232 6.506193 5.338334 2.505709 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3.269435 2.772497 3.483816 1.090775 3.665885 4.711374 4.755816 3.337130 5.977874 6.133443 5.048994 5.650907 6.537856 6.264520 6.325562 7.017365 6.763743 7.105084 2.216480 3.768187 3.711943 3.697203 1.769923 1.775785 0.000000 8.059379 3.861752 3.946936 2.691983 3.151265 4.688152 3.655385 2.175133 2.836464 5.060821 3.756049 1.091959 3.478693 5.673364 3.057500 6.936831 6.840301 3.312379 4.096076 6.598423 7.313537 4.260172 6.837540 7.539376 7.294893 2.518348 3.565546 5.772149 5.298415 4.107418 4.699687 3.067101 0.000000 9.192274 4.021681 5.262668 3.441874 4.058115 5.065544 4.368546 2.139289 2.664389 5.720914 4.854493 1.093494 2.829926 5.985695 4.160515 7.361448 7.501786 4.420016 4.522938 7.161924 8.239107 4.985519 7.585469 8.622625 8.298316 2.647586 2.832407 6.393414 6.219833 5.455286 5.644850 4.224308 1.772755 0.000000 7.682750 4.498832 4.295799 2.986561 2.565885 3.345907 4.350138 2.186619 3.480433 5.492039 4.954552 1.089792 2.719883 5.645957 3.166264 6.789303 6.607623 2.808026 2.951403 6.035621 7.307729 3.234682 6.223709 7.477801 6.952610 3.668382 3.948835 6.381291 5.746330 5.249194 5.935866 4.531415 1.777475 1.763430 0.000000 8.041705 2.797315 4.745818 2.762626 4.025763 4.963443 3.276568 2.178437 2.710327 3.673750 4.715287 3.482089 1.090636 3.002528 3.726466 4.277272 4.863642 5.272132 3.849512 4.655255 6.007981 5.707984 5.637244 6.811101 6.628071 3.776443 2.699774 4.381622 4.445079 5.336650 5.266911 4.925656 4.323866 3.790968 3.756685 0.000000 9.019269 3.607359 5.576829 3.457131 4.335358 4.972412 4.256218 2.143451 2.750300 5.097768 5.419576 2.730212 1.093082 4.702851 4.392243 6.008411 6.441534 5.270565 4.171681 6.051566 7.518819 5.567861 6.809218 8.156574 7.817549 3.586855 2.427469 5.787880 5.820520 6.106821 6.062125 5.266973 3.765839 2.591374 2.961353 1.770762 0.000000 7.391597 3.982966 4.523210 2.880756 2.990815 3.389674 4.053704 2.186970 3.470711 4.635718 5.311418 2.808614 1.087955 4.100152 3.353957 5.133736 5.226277 4.045335 2.510891 4.581721 6.308122 4.193870 5.186790 6.777057 6.262992 4.306908 3.645142 5.556822 5.101302 5.718540 6.120058 5.346506 3.767982 3.257629 2.560289 1.774909 1.760790 0.000000 7.762764 2.915011 4.800701 3.650065 5.361542 6.722774 3.035006 4.147781 4.033093 2.168312 4.382537 5.668190 3.890723 1.092995 4.430433 2.168924 3.455812 6.721116 5.428779 4.091141 4.451967 7.410543 5.395411 5.679582 6.051717 4.939875 4.281958 2.385911 3.041070 4.872157 4.466973 5.143522 6.120465 6.181251 6.106289 2.936890 4.641324 4.393983 0.000000 6.426270 3.036339 3.584200 2.552601 3.739551 4.986522 2.685898 3.204528 3.743305 2.165652 4.153379 4.594676 2.900862 1.092002 3.043470 2.147331 2.690257 5.121650 3.694932 2.818660 3.836636 5.710856 3.993924 4.777054 4.817037 4.658037 4.205912 3.041234 2.686181 4.442619 4.650005 4.803102 5.095809 5.291243 4.795078 2.221116 3.891362 3.069367 1.752672 0.000000 6.555408 5.090073 5.233769 4.935233 5.767950 6.643346 4.719966 5.706290 6.079406 3.484927 5.986648 7.090718 5.223476 2.159397 5.128078 1.094322 2.142481 7.091018 5.491637 2.749746 3.322411 7.526555 4.107124 4.516067 4.807211 6.985840 6.425872 3.897012 3.689056 6.092141 6.205226 6.861824 7.563359 7.780799 7.209862 4.362196 6.106469 5.240328 2.415400 2.504935 0.000000 6.551792 4.850238 4.865221 4.916882 6.071346 7.396842 4.269353 5.967394 6.081015 2.765826 5.203676 7.356837 5.916993 2.176448 5.087443 1.094091 2.147526 7.323149 6.177757 3.412521 2.646567 8.021323 4.580746 4.038282 4.806748 6.805307 6.591583 2.832567 2.767131 5.198407 5.216121 6.218960 7.600145 8.105861 7.644460 5.115497 6.852180 6.114126 2.558241 3.057211 1.762364 0.000000 5.604237 5.871720 3.026266 3.744667 2.155776 3.321220 4.929332 4.259668 5.409183 5.766660 4.935664 3.624215 5.176432 6.330144 2.780396 7.025421 6.253862 1.077114 3.239036 5.735817 6.367211 2.241622 5.311651 5.995406 5.445894 5.321524 6.303438 6.687618 5.408560 4.536551 6.013354 4.691450 3.170025 4.586962 3.213121 5.898498 5.853007 4.836235 7.187630 5.710282 7.717961 7.730722 0.000000 5.379247 4.982820 3.672119 3.205183 2.144676 2.136816 4.443718 3.479488 4.877234 4.575769 5.611429 4.016902 2.986176 3.988406 2.840388 4.453632 3.968360 3.242243 1.076091 2.947059 4.943532 3.202306 3.206372 5.119465 4.354284 5.612271 5.369585 5.645710 4.610253 5.629504 6.502350 5.884156 4.635766 4.830696 3.497575 3.234627 3.874996 2.128947 4.691303 2.967140 4.607468 5.502444 4.216319 0.000000 4.872009 5.481290 4.235728 4.255791 3.970095 4.260630 4.843428 4.979769 5.975225 4.161767 6.106546 5.988374 4.423717 3.120999 3.950782 2.716159 2.153163 5.152474 3.313896 1.084790 3.386765 5.270608 2.138682 3.870037 3.373878 6.831842 6.452370 5.073412 4.074488 6.029386 6.739101 6.757329 6.510569 6.807798 5.733546 4.024271 5.392252 3.922999 3.862604 2.517720 2.612609 3.754395 5.977738 2.446062 0.000000 4.876488 5.919581 4.133522 5.282583 5.847790 7.245587 4.821420 6.677858 7.018410 3.520857 5.257309 7.780362 6.986617 3.699320 4.891029 2.752369 2.151748 6.801817 6.195768 3.387500 1.084602 7.576628 3.872881 2.142735 3.376311 7.504151 7.801607 3.762561 2.712777 4.754950 5.416121 6.281208 7.759073 8.719652 7.951992 6.480660 8.043027 7.000471 4.522759 4.297133 3.612387 2.412004 7.029016 5.843094 4.288937 0.000000 5.824286 7.696608 5.076130 5.508053 3.243903 2.158768 6.945596 5.639976 7.090079 7.596203 7.362693 4.898874 5.901228 7.662300 4.598759 8.155883 7.249381 2.197837 3.176980 6.245051 7.604696 1.078417 5.559411 7.066318 6.031991 7.250446 7.740217 8.644485 7.304893 7.063862 8.451385 7.172686 4.952524 5.645806 3.946439 6.705676 6.415701 5.119539 8.487160 6.784487 8.555033 9.061443 2.760283 4.190298 6.224364 8.508591 0.000000 2.872530 7.080247 4.288411 5.234405 3.824088 3.490393 6.123373 6.099066 7.359156 5.674388 7.029482 6.629082 5.857743 5.137557 4.312186 4.675496 3.417473 4.434451 3.176795 2.155827 3.870914 4.249795 1.082606 3.406028 2.154564 7.998399 8.019202 6.665223 5.185352 6.624464 7.840344 7.562038 6.941627 7.587998 6.092048 5.851562 6.821115 5.101676 6.073666 4.537919 4.832128 5.532905 5.243661 2.989297 2.468929 4.955402 4.954075 0.000000 2.872976 7.431587 4.191916 6.105763 5.756760 6.828303 6.111941 7.557826 8.236771 5.226592 6.310797 8.292433 7.980864 5.512548 5.193788 4.698291 3.416537 6.282212 6.130783 3.868074 2.158757 6.912454 3.406023 1.082752 2.152437 8.587710 9.148452 5.733927 4.203100 5.493691 6.741367 7.145729 8.132493 9.350791 8.223132 7.756888 9.072322 7.731508 6.518266 5.725883 5.440125 4.725703 6.422646 6.097612 4.952750 2.473462 7.635285 4.298523 0.000000 C19H24ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2983132 0.1809008 0.1376748 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 723 723 723 723 723 MxSgAt= 49 MxSgA2= 49. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2548.1486616714 49 49 49 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 -0.0679947127 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2650.9474932243 49 49 49 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 -0.0771222588 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2554.2476472906 49 49 49 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 -0.0694652012 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2548.9272513858 49 49 49 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 -0.0681917628 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2550.6566875656 49 49 49 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 -0.0693322814 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2544.6896224098 49 49 49 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 -0.0685503994 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2550.8614854336 49 49 49 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 -0.0691013093 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2549.4838470373 49 49 49 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 -0.0688623265 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2552.8983387197 49 49 49 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 -0.0691666890 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2552.2673840751 49 49 49 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 -0.0690901604 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2553.2298898351 49 49 49 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 -0.0691841708 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2553.0364284957 49 49 49 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 -0.0691889864 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2552.9979181520 49 49 49 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 -0.0691913866 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2553.1258762925 49 49 49 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 -0.0691985628 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2553.2339751072 49 49 49 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 -0.0692043688 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2553.3757370537 49 49 49 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 -0.0692153923 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2553.0480578991 49 49 49 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 -0.0691945679 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2553.4244475017 49 49 49 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 -0.0692166084 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2553.4806031638 49 49 49 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 -0.0692205547 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2553.5455804493 49 49 49 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 -0.0692252580 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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= 702 RedAO= T EigKep= 1.00D-06 NBF= 702 NBsUse= 702 1.00D-06 EigRej= -1.00D+00 NBFU= 702 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= 720 720 720 720 720 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.05260104267 -1513.32784238741 -0.275241344742 -1513.70260440975 -0.374762022340 -1513.41005209135 0.292552318402 -1513.74756315807 -0.337511066729 -1513.77295247550 -0.025389317429 -1513.77325871865 -0.000306243148 -1513.77326554961 -0.000006830959 -1513.77326739759 -0.000001847975 -1513.77326749228 -0.000000094692 -1513.77326750353 -0.000000011253 -1513.77326750418 -0.000000000645 -1513.77326750451 -0.000000000332 -1513.77326750452 -0.000000000016 -1513.77326750478 -0.000000000253 -1513.77326750460 0.000000000173 -1513.77326750 16 1.508771491145e+03 -8.707427172716e+03 3.104144280846e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245650165 LenY= 4245120909 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. 3.24314645e+00 -8.27435545e-01 2.76258303e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009372853 -0.012124047 0.001802057 0.006594463 0.014235562 -0.001200806 -0.012598648 0.003694113 0.018357727 -0.005909089 -0.002574271 0.000395010 0.001421455 0.001658971 0.000840601 -0.006542773 -0.004321428 -0.013299068 -0.006970740 0.003416775 0.010269911 0.005369319 -0.003469083 -0.005171075 0.012701654 -0.007232386 -0.003663423 -0.001959090 0.002249720 0.003075513 0.002006139 -0.002341193 0.006098287 0.001592227 -0.006327907 0.000341637 -0.001302313 0.001779813 -0.006265634 0.001996605 -0.000193443 -0.003793755 0.010571379 0.001029600 -0.009694274 -0.001050238 0.004459642 -0.000651492 0.000002625 0.002635989 -0.001067789 0.000652540 -0.008767685 0.008142709 0.002657905 0.017161287 -0.007969754 0.001692743 0.000762037 -0.004868316 0.000260093 0.003167744 0.004350243 -0.002625984 -0.014313743 0.002217424 -0.000631372 -0.002131955 -0.005060324 -0.002252853 0.000024348 0.005473789 0.004781352 0.005830254 -0.000993917 -0.001476822 0.000574261 0.000832915 -0.000914512 0.000982595 -0.000276352 0.001413861 -0.000183805 0.000214930 0.000261031 -0.001506866 -0.000587443 -0.002350539 -0.000544806 -0.000884826 0.000670461 0.001974272 -0.001081739 0.000294643 -0.000648547 -0.001935843 -0.000837458 0.000829391 0.001632325 0.001663233 0.000903545 -0.000920814 -0.002045674 0.000381072 -0.000616200 -0.000284351 0.001056703 0.001463108 0.001990741 -0.000567284 0.000165821 -0.001402999 -0.000912242 0.000869121 0.001381294 0.000877394 0.000014811 0.000009971 -0.000896051 0.000618812 -0.000403182 0.000120036 -0.001599594 -0.000096499 0.000272158 0.001512494 0.000136359 0.000981560 0.000500732 0.000296966 -0.000353536 0.001647694 0.001026289 0.000026182 -0.000332184 0.000738018 0.000653582 0.000600727 -0.000070146 -0.000587025 0.000064304 -0.000394375 -0.000974173 -0.000330561 -0.000690857 -0.000767129 0.000762482 0.018357727 0.004608495 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1513.77773643655 -1513.77773795280 -0.000001516250 -1513.77773795704 -0.000000004235 -1513.77773796763 -0.000000010595 -1513.77773796829 -0.000000000659 -1513.77773796833 -0.000000000038 -1513.77773796829 0.000000000036 -1513.77773796816 0.000000000136 -1513.77773796839 -0.000000000235 -1513.77773797 9 1.508093231828e+03 -8.652391100492e+03 3.077033998183e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245650165 LenY= 4245120909 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) PT331564.900S Wed Dec 1 15:34:42 2021 3.43853557e+00 -1.12649591e+00 1.97635975e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1513.777738 3.063E-9 4.098E-6 -1.1860458,2.5835378,-1.3974921,-11.2000369,-2.541846,-5.2539239 C01 [X(C19H24Cl1N3O2)] 3.426369 1.1793791 0.0252963 0.000005525 0.000002320 -0.000000704 0.000001639 0.000003348 -0.000002473 0.000001918 -0.000002250 -0.000001087 -0.000004475 -0.000005473 -0.000005433 -0.000018714 0.000000982 0.000004313 -0.000004417 -0.000005826 0.000010268 -0.000005117 0.000003583 0.000002902 -0.000003298 -0.000001452 0.000003105 0.000008937 0.000002727 0.000003181 -0.000001539 0.000005165 0.000000528 0.000001842 -0.000000375 0.000009396 0.000008089 -0.000005960 0.000001222 -0.000001513 0.000002313 -0.000006890 -0.000001244 0.000000942 -0.000006846 0.000010843 0.000004577 -0.000002507 -0.000001508 -0.000000621 -0.000001453 -0.000003232 -0.000002893 0.000001890 0.000002587 0.000002177 -0.000005460 0.000013937 -0.000006894 0.000001195 -0.000004302 -0.000006912 0.000001875 -0.000003761 -0.000001466 -0.000005561 0.000011938 0.000003228 0.000000418 0.000004318 0.000003440 -0.000000937 0.000001929 -0.000002054 -0.000003544 -0.000005023 -0.000007788 0.000003299 -0.000002270 0.000004507 -0.000001269 -0.000003241 0.000003451 -0.000001533 -0.000001159 0.000001849 -0.000003491 -0.000001129 0.000000603 -0.000003426 0.000000860 0.000004032 -0.000003165 -0.000001752 0.000003327 -0.000003327 -0.000001664 0.000005871 -0.000000893 0.000000964 0.000004307 0.000000506 -0.000000382 0.000004082 0.000003061 0.000002645 0.000002540 0.000002405 -0.000000206 -0.000001102 0.000001722 -0.000000928 0.000000037 0.000002272 0.000001440 0.000000110 0.000002409 -0.000001743 -0.000001004 0.000000188 -0.000000838 -0.000000062 0.000001730 -0.000002976 -0.000001200 -0.000002553 -0.000002575 -0.000003115 -0.000003463 0.000000742 0.000001717 0.000003500 -0.000001186 -0.000000754 0.000003119 -0.000001213 -0.000002844 -0.000000376 -0.000001445 -0.000001711 -0.000002214 0.000003670 -0.000002045 0.000003859 0.000000100 -0.000005124 0.000001346 -0.000001075 -0.000002309 -0.000001103 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DEPAZ22 PAULAPLA Optimization oxpoconazole CONF4 water EM64L-G16RevC.01 141 C1[X(C19H24ClN3O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization oxpoconazole CONF4 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/oxpoconazole/water/CONF4/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 7 9 15 7 8 15 15 18 19 19 22 10 11 9 12 13 26 27 14 28 29 30 31 32 33 34 35 36 37 38 16 39 40 17 41 42 20 21 22 43 44 23 45 24 46 47 25 48 25 49 1.7711 1.4274 1.4291 1.2285 1.511 1.5122 1.3395 1.4438 1.3862 1.3689 1.3155 1.3869 1.5286 1.5308 1.5398 1.5288 1.5322 1.0945 1.0884 1.5336 1.0938 1.0899 1.0884 1.092 1.0908 1.092 1.0935 1.0898 1.0906 1.0931 1.088 1.5441 1.093 1.092 1.5119 1.0943 1.0941 1.4004 1.3981 1.3647 1.0771 1.0761 1.3919 1.0848 1.3954 1.0846 1.0784 1.391 1.0826 1.3892 1.0828 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 7 7 7 8 15 15 18 19 2 2 2 4 4 10 4 4 4 9 9 12 2 2 2 8 8 26 7 7 7 14 14 28 7 7 7 30 30 31 8 8 8 33 33 34 8 8 8 36 36 37 10 10 10 16 16 39 3 3 4 14 14 14 17 17 41 16 16 20 5 5 22 5 5 6 17 17 23 17 17 24 6 6 18 20 20 25 21 21 25 1 1 23 2 4 4 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 9 8 15 15 18 19 19 22 4 10 11 10 11 11 9 12 13 12 13 13 8 26 27 26 27 27 14 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 16 39 40 39 40 40 4 5 5 17 41 42 41 42 42 20 21 21 22 43 43 6 44 44 23 45 45 24 46 46 18 47 47 25 48 48 25 49 49 23 24 24 106.9984 110.4315 119.5809 129.0758 124.1148 127.9169 107.0915 105.5479 101.8256 108.6946 110.003 112.6784 111.491 111.6667 98.7161 113.4775 112.7907 110.5003 109.1775 111.4352 104.6767 110.9159 108.2918 111.2852 112.1718 109.393 115.6132 106.6747 106.9238 110.284 110.3567 106.5273 110.9051 108.3126 111.1498 108.9146 108.6241 108.8876 111.0942 108.1882 112.1524 108.419 109.1157 107.7426 111.1997 108.3049 112.0513 108.3665 109.1164 107.6691 112.4855 110.1527 110.0014 109.4767 107.8625 106.6697 125.7038 117.6162 116.6797 111.3073 108.6604 110.0022 109.5402 109.9521 107.2816 119.9515 121.7436 118.1459 105.4377 121.617 132.9229 111.4589 122.1504 126.336 121.5343 119.5433 118.9091 121.3632 119.6228 119.006 110.4343 121.744 127.8212 118.655 120.6904 120.6471 118.7556 120.6548 120.5848 119.1621 119.3019 121.5352 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 9 9 9 7 7 7 8 8 8 15 15 15 7 7 7 15 15 15 7 7 8 8 18 18 19 19 15 15 19 19 15 15 18 18 22 22 19 19 2 2 2 4 4 4 11 11 11 2 2 2 4 4 4 10 10 10 4 4 4 12 12 12 13 13 13 4 4 4 9 9 9 13 13 13 4 4 4 9 9 9 12 12 12 7 7 7 28 28 28 29 29 29 10 10 10 39 39 39 40 40 40 14 14 41 41 42 42 16 16 21 21 16 16 20 20 5 5 43 43 17 17 45 45 17 17 46 46 20 20 48 48 21 21 49 49 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 7 7 7 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 4 10 11 8 26 27 2 10 11 2 10 11 9 12 13 9 12 13 3 5 3 5 3 4 3 4 22 43 22 43 6 44 6 44 5 44 18 47 14 28 29 14 28 29 14 28 29 30 31 32 30 31 32 30 31 32 2 26 27 2 26 27 2 26 27 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 16 39 40 16 39 40 16 39 40 17 41 42 17 41 42 17 41 42 20 21 20 21 20 21 23 45 23 45 24 46 24 46 6 47 6 47 25 48 25 48 25 49 25 49 1 24 1 24 1 23 1 23 -34.4241 -153.5484 83.9059 44.131 -75.9897 163.9626 12.4136 128.6711 -104.847 -177.5432 -61.2857 65.1962 12.0068 128.9349 -103.1371 -156.8246 -39.8966 88.0315 -5.0821 174.7276 162.8708 -17.3195 -58.5681 121.6063 109.2981 -70.5275 171.7342 -9.7783 1.7247 -179.7878 -170.8761 6.591 -1.3662 176.1009 0.4075 -176.9303 0.7342 -179.0572 59.736 -63.2836 -176.9583 -52.3422 -175.3618 70.9635 -178.73 58.2504 -55.4243 179.687 60.2197 -59.3608 -68.1208 172.4118 52.8313 58.9131 -60.5543 179.8652 -32.58 87.2938 -149.7791 -151.764 -31.8901 91.037 85.3399 -154.7862 -31.8591 -42.4045 -161.2998 80.0086 67.3983 -51.4969 -170.1886 -171.0306 70.0742 -48.6175 54.2262 173.1923 -68.1921 -54.4466 64.5195 -176.8649 -176.7829 -57.8168 60.7988 154.7019 -82.8663 34.4406 -84.2051 38.2267 155.5337 33.2218 155.6535 -87.0395 -67.5617 171.7313 54.5627 169.626 48.9191 -68.2495 53.9267 -66.7803 176.0511 -70.4174 104.9144 49.7712 -134.897 167.4291 -17.2391 174.5456 -4.1127 -0.9525 -179.6108 -174.5949 4.3681 0.8181 179.7811 -1.5377 178.2377 -179.7787 -0.0033 0.2004 -178.8053 178.867 -0.1387 0.0614 179.2775 -178.9079 0.3082 -178.9263 0.7251 0.0799 179.7312 178.7972 -0.8537 -0.4195 179.9296 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00157 0.00239 0.00344 0.00370 0.00403 0.00438 0.00512 0.00669 0.00768 0.01043 0.01183 0.01499 0.01679 0.01722 0.01799 0.01866 0.02106 0.02127 0.02249 0.02586 0.02612 0.02618 0.02859 0.02889 0.03479 0.03697 0.03827 0.03932 0.04035 0.04226 0.04352 0.04374 0.04424 0.04518 0.04553 0.04605 0.04678 0.04766 0.04914 0.05336 0.05449 0.05547 0.06047 0.06246 0.06582 0.06949 0.06991 0.07575 0.07727 0.08529 0.09072 0.09425 0.09938 0.10110 0.10659 0.11181 0.11306 0.11506 0.11676 0.11837 0.12026 0.12146 0.12251 0.12398 0.12566 0.12826 0.13144 0.14024 0.14434 0.14709 0.14911 0.14968 0.15119 0.15276 0.15582 0.17633 0.18085 0.18142 0.19182 0.19351 0.19904 0.20175 0.20514 0.22317 0.22789 0.23481 0.23702 0.24050 0.24460 0.24790 0.24873 0.26081 0.26450 0.27143 0.27985 0.28737 0.29470 0.29705 0.30620 0.31459 0.32362 0.32598 0.32808 0.33035 0.33222 0.33299 0.33428 0.33544 0.33583 0.33767 0.33819 0.34069 0.34218 0.34266 0.34476 0.34529 0.34879 0.34957 0.35057 0.35436 0.35651 0.35812 0.36027 0.36180 0.36805 0.37177 0.37565 0.37763 0.40173 0.40960 0.41981 0.42864 0.46130 0.46171 0.46249 0.49490 0.50259 0.57027 0.61548 0.75535 0.86935 Angle between quadratic step and forces= 70.02 degrees. 1 2 0.00020845 0.00000003 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 3.34690 2.69733 2.70055 2.32162 2.85534 2.85771 2.53137 2.72845 2.61962 2.58685 2.48590 2.62086 2.88858 2.89281 2.90985 2.88900 2.89538 2.06828 2.05680 2.89809 2.06692 2.05952 2.05674 2.06358 2.06127 2.06350 2.06640 2.05941 2.06100 2.06563 2.05594 2.91788 2.06546 2.06358 2.85712 2.06797 2.06753 2.64642 2.64198 2.57900 2.03545 2.03352 2.63029 2.04996 2.63695 2.04960 2.03791 2.62859 2.04583 2.62525 2.04610 1.86748 1.92739 2.08708 2.25280 2.16621 2.23257 1.86910 1.84216 1.77719 1.89708 1.91991 1.96661 1.94589 1.94895 1.72292 1.98056 1.96857 1.92859 1.90551 1.94491 1.82695 1.93585 1.89005 1.94229 1.95777 1.90927 2.01783 1.86183 1.86617 1.92482 1.92609 1.85925 1.93566 1.89041 1.93993 1.90092 1.89585 1.90045 1.93896 1.88824 1.95743 1.89227 1.90443 1.88046 1.94080 1.89028 1.95566 1.89135 1.90444 1.87918 1.96324 1.92253 1.91989 1.91073 1.88256 1.86174 2.19395 2.05279 2.03645 1.94268 1.89648 1.91990 1.91184 1.91903 1.87242 2.09355 2.12483 2.06203 1.84024 2.12262 2.31994 1.94532 2.13193 2.20498 2.12117 2.08642 2.07535 2.11819 2.08781 2.07705 1.92744 2.12483 2.23090 2.07092 2.10644 2.10569 2.07268 2.10582 2.10460 2.07977 2.08221 2.12119 -0.60081 -2.67993 1.46443 0.77023 -1.32627 2.86169 0.21666 2.24573 -1.82993 -3.09871 -1.06964 1.13789 0.20956 2.25034 -1.80008 -2.73711 -0.69633 1.53644 -0.08870 3.04957 2.84263 -0.30228 -1.02221 2.12243 1.90761 -1.23094 2.99733 -0.17066 0.03010 -3.13789 -2.98235 0.11503 -0.02384 3.07354 0.00711 -3.08802 0.01281 -3.12514 1.04259 -1.10451 -3.08851 -0.91354 -3.06064 1.23855 -3.11943 1.01666 -0.96734 3.13613 1.05103 -1.03604 -1.18893 3.00915 0.92208 1.02823 -1.05687 3.13924 -0.56863 1.52356 -2.61414 -2.64878 -0.55659 1.58890 1.48946 -2.70153 -0.55605 -0.74010 -2.81521 1.39641 1.17632 -0.89879 -2.97035 -2.98505 1.22303 -0.84854 0.94643 3.02278 -1.19018 -0.95027 1.12608 -3.08687 -3.08544 -1.00909 1.06114 2.70006 -1.44629 0.60110 -1.46966 0.66718 2.71457 0.57983 2.71667 -1.51913 -1.17917 2.99728 0.95230 2.96053 0.85380 -1.19118 0.94120 -1.16554 3.07267 -1.22902 1.83110 0.86867 -2.35440 2.92219 -0.30088 3.04640 -0.07178 -0.01662 -3.13480 -3.04726 0.07624 0.01428 3.13777 -0.02684 3.11083 -3.13773 -0.00006 0.00350 -3.12074 3.12182 -0.00242 0.00107 3.12898 -3.12253 0.00538 -3.12285 0.01266 0.00139 3.13690 3.12060 -0.01490 -0.00732 3.14036 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -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 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 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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0.00004 0.00007 0.00001 -0.00001 -0.00001 -0.00003 -0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00004 -0.00006 -0.00006 -0.00005 -0.00006 -0.00006 -0.00006 -0.00005 -0.00004 -0.00004 -0.00000 -0.00000 0.00002 -0.00003 -0.00003 -0.00001 -0.00003 -0.00002 -0.00000 0.00010 0.00010 0.00010 0.00012 0.00012 0.00012 0.00009 0.00009 0.00009 0.00013 0.00012 0.00014 0.00014 0.00013 0.00015 0.00017 0.00016 0.00017 -0.00012 -0.00012 -0.00012 -0.00013 -0.00013 -0.00013 -0.00011 -0.00011 -0.00011 -0.00002 -0.00004 -0.00004 -0.00000 -0.00002 -0.00002 -0.00004 -0.00006 -0.00006 0.00012 0.00015 0.00015 0.00018 0.00014 0.00017 0.00003 0.00002 0.00000 -0.00001 -0.00002 -0.00005 0.00001 -0.00002 -0.00001 0.00006 -0.00007 0.00000 -0.00000 0.00002 0.00000 0.00003 -0.00001 -0.00001 0.00002 0.00002 -0.00000 -0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 3.34686 2.69734 2.70055 2.32162 2.85537 2.85770 2.53136 2.72844 2.61960 2.58683 2.48591 2.62084 2.88858 2.89282 2.90986 2.88901 2.89539 2.06827 2.05680 2.89810 2.06692 2.05952 2.05673 2.06357 2.06126 2.06350 2.06640 2.05941 2.06100 2.06562 2.05593 2.91788 2.06546 2.06357 2.85713 2.06797 2.06753 2.64642 2.64197 2.57899 2.03545 2.03352 2.63027 2.04995 2.63695 2.04960 2.03791 2.62860 2.04583 2.62524 2.04611 1.86748 1.92739 2.08705 2.25282 2.16620 2.23266 1.86911 1.84216 1.77719 1.89707 1.91991 1.96661 1.94589 1.94896 1.72293 1.98058 1.96855 1.92858 1.90548 1.94492 1.82695 1.93585 1.89004 1.94229 1.95774 1.90930 2.01783 1.86182 1.86617 1.92482 1.92607 1.85927 1.93564 1.89039 1.93992 1.90094 1.89587 1.90046 1.93895 1.88822 1.95742 1.89228 1.90444 1.88048 1.94077 1.89027 1.95567 1.89136 1.90445 1.87920 1.96322 1.92251 1.91987 1.91075 1.88257 1.86175 2.19394 2.05276 2.03648 1.94269 1.89650 1.91989 1.91184 1.91901 1.87242 2.09355 2.12483 2.06203 1.84023 2.12261 2.31995 1.94532 2.13191 2.20499 2.12118 2.08642 2.07535 2.11819 2.08781 2.07704 1.92744 2.12484 2.23090 2.07093 2.10645 2.10567 2.07268 2.10583 2.10459 2.07977 2.08222 2.12118 -0.60081 -2.67992 1.46444 0.77022 -1.32627 2.86165 0.21665 2.24571 -1.82993 -3.09879 -1.06972 1.13782 0.20957 2.25034 -1.80005 -2.73702 -0.69624 1.53655 -0.08865 3.04967 2.84260 -0.30226 -1.02244 2.12216 1.90797 -1.23062 2.99776 -0.17018 0.03004 -3.13789 -2.98274 0.11450 -0.02374 3.07351 0.00700 -3.08798 0.01289 -3.12513 1.04258 -1.10451 -3.08854 -0.91355 -3.06064 1.23852 -3.11945 1.01665 -0.96737 3.13607 1.05098 -1.03609 -1.18899 3.00909 0.92202 1.02818 -1.05692 3.13920 -0.56863 1.52356 -2.61411 -2.64881 -0.55662 1.58889 1.48944 -2.70155 -0.55605 -0.74000 -2.81511 1.39651 1.17644 -0.89867 -2.97023 -2.98496 1.22312 -0.84844 0.94656 3.02290 -1.19004 -0.95013 1.12621 -3.08672 -3.08528 -1.00894 1.06131 2.69994 -1.44641 0.60098 -1.46978 0.66705 2.71445 0.57972 2.71656 -1.51923 -1.17920 2.99724 0.95226 2.96053 0.85378 -1.19120 0.94116 -1.16559 3.07261 -1.22889 1.83126 0.86882 -2.35421 2.92233 -0.30071 3.04643 -0.07176 -0.01662 -3.13481 -3.04728 0.07619 0.01429 3.13775 -0.02685 3.11090 -3.13780 -0.00006 0.00349 -3.12072 3.12182 -0.00239 0.00106 3.12897 -3.12251 0.00540 -3.12285 0.01265 0.00137 3.13688 3.12061 -0.01489 -0.00732 3.14037 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.001120 0.000208 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.264848e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 7 9 15 7 8 15 15 18 19 19 22 10 11 9 12 13 26 27 14 28 29 30 31 32 33 34 35 36 37 38 16 39 40 17 41 42 20 21 22 43 44 23 45 24 46 47 25 48 25 49 1.7711 1.4274 1.4291 1.2285 1.511 1.5122 1.3395 1.4438 1.3862 1.3689 1.3155 1.3869 1.5286 1.5308 1.5398 1.5288 1.5322 1.0945 1.0884 1.5336 1.0938 1.0899 1.0884 1.092 1.0908 1.092 1.0935 1.0898 1.0906 1.0931 1.088 1.5441 1.093 1.092 1.5119 1.0943 1.0941 1.4004 1.3981 1.3647 1.0771 1.0761 1.3919 1.0848 1.3954 1.0846 1.0784 1.391 1.0826 1.3892 1.0828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 7 7 7 8 15 15 18 19 2 2 2 4 4 10 4 4 4 9 9 12 2 2 2 8 8 26 7 7 7 14 14 28 7 7 7 30 30 31 8 8 8 33 33 34 8 8 8 36 36 37 10 10 10 16 16 39 3 3 4 14 14 14 17 17 41 16 16 20 5 5 22 5 5 6 17 17 23 17 17 24 6 6 18 20 20 25 21 21 25 1 1 23 2 4 4 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 9 8 15 15 18 19 19 22 4 10 11 10 11 11 9 12 13 12 13 13 8 26 27 26 27 27 14 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 16 39 40 39 40 40 4 5 5 17 41 42 41 42 42 20 21 21 22 43 43 6 44 44 23 45 45 24 46 46 18 47 47 25 48 48 25 49 49 23 24 24 106.9984 110.4315 119.5809 129.0758 124.1148 127.9169 107.0915 105.5479 101.8256 108.6946 110.003 112.6784 111.491 111.6667 98.7161 113.4775 112.7907 110.5003 109.1775 111.4352 104.6767 110.9159 108.2918 111.2852 112.1718 109.393 115.6132 106.6747 106.9238 110.284 110.3567 106.5273 110.9051 108.3126 111.1498 108.9146 108.6241 108.8876 111.0942 108.1882 112.1524 108.419 109.1157 107.7426 111.1997 108.3049 112.0513 108.3665 109.1164 107.6691 112.4855 110.1527 110.0014 109.4767 107.8625 106.6697 125.7038 117.6162 116.6797 111.3073 108.6604 110.0022 109.5402 109.9521 107.2816 119.9515 121.7436 118.1459 105.4377 121.617 132.9229 111.4589 122.1504 126.336 121.5343 119.5433 118.9091 121.3632 119.6228 119.006 110.4343 121.744 127.8212 118.655 120.6904 120.6471 118.7556 120.6548 120.5848 119.1621 119.3019 121.5352 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 9 9 9 7 7 7 8 8 8 15 15 15 7 7 7 15 15 15 7 7 8 8 18 18 19 19 15 15 19 19 15 15 18 18 22 22 19 19 2 2 2 4 4 4 11 11 11 2 2 2 4 4 4 10 10 10 4 4 4 12 12 12 13 13 13 4 4 4 9 9 9 13 13 13 4 4 4 9 9 9 12 12 12 7 7 7 28 28 28 29 29 29 10 10 10 39 39 39 40 40 40 14 14 41 41 42 42 16 16 21 21 16 16 20 20 5 5 43 43 17 17 45 45 17 17 46 46 20 20 48 48 21 21 49 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 7 7 7 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 4 10 11 8 26 27 2 10 11 2 10 11 9 12 13 9 12 13 3 5 3 5 3 4 3 4 22 43 22 43 6 44 6 44 5 44 18 47 14 28 29 14 28 29 14 28 29 30 31 32 30 31 32 30 31 32 2 26 27 2 26 27 2 26 27 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 16 39 40 16 39 40 16 39 40 17 41 42 17 41 42 17 41 42 20 21 20 21 20 21 23 45 23 45 24 46 24 46 6 47 6 47 25 48 25 48 25 49 25 49 1 24 1 24 1 23 1 -34.4241 -153.5484 83.9059 44.131 -75.9897 163.9626 12.4136 128.6711 -104.847 -177.5432 -61.2857 65.1962 12.0068 128.9349 -103.1371 -156.8246 -39.8966 88.0315 -5.0821 174.7276 162.8708 -17.3195 -58.5681 121.6063 109.2981 -70.5275 171.7342 -9.7783 1.7247 -179.7878 -170.8761 6.591 -1.3662 176.1009 0.4075 -176.9303 0.7342 -179.0572 59.736 -63.2836 -176.9583 -52.3422 -175.3618 70.9635 -178.73 58.2504 -55.4243 179.687 60.2197 -59.3608 -68.1208 172.4118 52.8313 58.9131 -60.5543 179.8652 -32.58 87.2938 -149.7791 -151.764 -31.8901 91.037 85.3399 -154.7862 -31.8591 -42.4045 -161.2998 80.0086 67.3983 -51.4969 -170.1886 -171.0306 70.0742 -48.6175 54.2262 173.1923 -68.1921 -54.4466 64.5195 -176.8649 -176.7829 -57.8168 60.7988 154.7019 -82.8663 34.4406 -84.2051 38.2267 155.5337 33.2218 155.6535 -87.0395 -67.5617 171.7313 54.5627 169.626 48.9191 -68.2495 53.9267 -66.7803 176.0511 -70.4174 104.9144 49.7712 -134.897 167.4291 -17.2391 174.5456 -4.1127 -0.9525 -179.6108 -174.5949 4.3681 0.8181 179.7811 -1.5377 178.2377 -179.7787 -0.0033 0.2004 -178.8053 178.867 -0.1387 0.0614 179.2775 -178.9079 0.3082 -178.9263 0.7251 0.0799 179.7312 178.7972 -0.8537 -0.4195 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2553.5455804493 49 49 49 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 -0.0692252580 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 8.462709 0.000000 4.671147 4.164885 0.000000 6.554959 2.281315 2.285724 0.000000 5.147206 4.629348 2.288773 2.369776 0.000000 5.323961 6.449603 4.323803 4.353812 2.218549 0.000000 7.191346 1.427367 2.822045 1.510979 3.773656 5.803572 0.000000 7.755931 2.351248 3.697371 1.512235 2.966592 4.484314 2.482983 0.000000 8.867184 1.429070 4.486834 2.315957 4.355132 6.017808 2.296143 1.539825 0.000000 6.691845 2.402614 3.064232 2.529935 4.365187 6.228103 1.528568 3.660966 3.600012 0.000000 7.573871 2.423967 3.036332 2.514202 4.430674 6.621273 1.530809 3.439463 3.021697 2.531352 0.000000 8.121101 3.659268 4.202367 2.542857 3.006954 4.263889 3.671845 1.528792 2.521332 4.980941 4.183347 0.000000 7.992138 3.076576 4.578585 2.535635 3.462112 4.329692 3.441373 1.532168 2.503721 4.175242 4.710586 2.529184 0.000000 6.697655 2.978796 3.819497 3.032485 4.521902 5.956736 2.591379 3.857784 4.039294 1.533604 3.933151 5.305556 3.774326 0.000000 5.345127 3.554713 1.228547 1.339542 1.443834 3.611582 2.464903 2.575853 3.607768 3.064955 3.076263 3.099254 3.417453 3.561481 0.000000 6.069806 4.490089 4.344348 4.251736 5.218263 6.399923 3.904733 5.233629 5.561246 2.558789 5.049242 6.599199 5.044422 1.544077 4.387491 0.000000 4.562416 5.191755 3.659625 4.269498 4.580337 5.628977 4.267942 5.448514 6.084381 3.106556 5.241739 6.596776 5.385257 2.523227 3.931428 1.511921 0.000000 5.262800 5.719886 2.997956 3.486790 1.386244 2.260018 4.842744 3.923985 5.268830 5.560340 5.176726 3.432869 4.557761 5.867841 2.500286 6.512227 5.730760 0.000000 5.167655 5.236728 3.358078 3.173172 1.368904 1.315483 4.573995 3.467742 4.961591 4.936469 5.513672 3.625465 3.343286 4.654896 2.527392 5.188283 4.545568 2.216077 0.000000 4.024463 5.604430 3.706625 4.264740 3.933939 4.506664 4.728172 5.269906 6.215042 3.914632 5.806654 6.245321 5.010875 3.171218 3.739662 2.522168 1.400426 5.031888 3.564396 0.000000 4.028554 5.846577 3.640019 4.863390 5.077769 6.287148 4.713486 6.231432 6.796129 3.542993 5.319194 7.265793 6.438764 3.500185 4.315721 2.542584 1.398078 6.028748 5.294952 2.400620 0.000000 5.375962 6.690998 4.141742 4.485162 2.188927 1.386900 5.928231 4.694516 6.164968 6.541851 6.440283 4.138048 4.955611 6.585558 3.580766 7.111997 6.264046 1.364746 2.152220 5.301940 6.684746 0.000000 2.733605 6.535558 3.740395 4.836722 3.845086 4.105845 5.501243 5.891206 6.999087 4.870555 6.369226 6.594698 5.774417 4.408723 3.955192 3.811927 2.436695 4.624335 3.483412 1.391888 2.788353 4.749111 0.000000 2.734063 6.749878 3.675178 5.379967 5.021192 6.023266 5.491590 6.776338 7.528364 4.576977 5.926437 7.580257 7.064045 4.656066 4.511053 3.827329 2.435680 5.703823 5.256854 2.785334 1.395415 6.269367 2.426141 0.000000 1.771105 7.036367 3.706296 5.346192 4.422270 4.981914 5.824479 6.601148 7.599042 5.128489 6.403985 7.248132 6.749100 5.003470 4.322286 4.300070 2.791485 4.992578 4.419298 2.393546 2.396307 5.303771 1.390991 1.389222 0.000000 9.248471 2.087317 4.683353 2.797012 4.703265 6.482133 2.690225 2.189184 1.094484 4.152233 2.827289 2.593095 3.429353 4.877067 3.927841 6.365866 6.791433 5.392107 5.518640 6.964848 7.339965 6.401378 7.630605 7.981280 8.095793 0.000000 9.740796 2.050180 5.499354 3.256570 5.155228 6.572561 3.229522 2.195603 1.088412 4.344202 4.024066 3.049393 2.579524 4.525219 4.555842 6.061273 6.743305 6.082755 5.563065 6.835546 7.580266 6.840708 7.710401 8.387785 8.424856 1.781470 0.000000 7.523596 2.634717 3.965664 3.440056 5.416255 7.316033 2.119508 4.426452 4.009608 1.093768 2.711004 5.753605 4.970031 2.170552 4.069581 3.009820 3.801962 6.568012 6.023794 4.806366 4.074357 7.598442 5.801858 5.208157 5.949889 4.461638 4.656963 0.000000 5.810964 3.322048 2.454486 2.824824 4.185253 6.076864 2.119951 4.208466 4.372491 1.089852 2.690811 5.351948 4.821751 2.168538 2.869028 2.628072 2.667525 5.267257 4.850535 3.557070 2.732636 6.284134 4.298065 3.640347 4.309043 4.795936 5.229819 1.749947 0.000000 6.800332 3.369834 2.454280 2.838900 4.262170 6.472881 2.171852 4.036592 3.940841 2.779949 1.088378 4.641980 5.294240 4.220642 2.905017 5.075275 4.983548 4.873288 5.432179 5.556646 4.813014 6.180536 5.928521 5.232834 5.759398 3.754319 4.988747 3.064889 2.488122 0.000000 8.320528 2.659389 3.966511 3.439984 5.478107 7.652561 2.141564 4.250628 3.510267 2.754992 1.091997 5.094302 5.416695 4.201096 4.092914 5.267874 5.664892 6.263563 6.502425 6.424686 5.679066 7.520555 7.096378 6.424971 7.075502 3.294323 4.360485 2.479151 3.025326 1.774135 0.000000 8.145149 2.695164 3.501526 2.724598 4.495970 6.646374 2.176718 3.269435 2.772497 3.483816 1.090775 3.665885 4.711374 4.755816 3.337130 5.977874 6.133443 5.048994 5.650907 6.537856 6.264520 6.325562 7.017365 6.763743 7.105084 2.216480 3.768187 3.711943 3.697203 1.769923 1.775785 0.000000 8.059379 3.861752 3.946936 2.691983 3.151265 4.688152 3.655385 2.175133 2.836464 5.060821 3.756049 1.091959 3.478693 5.673364 3.057500 6.936831 6.840301 3.312379 4.096076 6.598423 7.313537 4.260172 6.837540 7.539376 7.294893 2.518348 3.565546 5.772149 5.298415 4.107418 4.699687 3.067101 0.000000 9.192274 4.021681 5.262668 3.441874 4.058115 5.065544 4.368546 2.139289 2.664389 5.720914 4.854493 1.093494 2.829926 5.985695 4.160515 7.361448 7.501786 4.420016 4.522938 7.161924 8.239107 4.985519 7.585469 8.622625 8.298316 2.647586 2.832407 6.393414 6.219833 5.455286 5.644850 4.224308 1.772755 0.000000 7.682750 4.498832 4.295799 2.986561 2.565885 3.345907 4.350138 2.186619 3.480433 5.492039 4.954552 1.089792 2.719883 5.645957 3.166264 6.789303 6.607623 2.808026 2.951403 6.035621 7.307729 3.234682 6.223709 7.477801 6.952610 3.668382 3.948835 6.381291 5.746330 5.249194 5.935866 4.531415 1.777475 1.763430 0.000000 8.041705 2.797315 4.745818 2.762626 4.025763 4.963443 3.276568 2.178437 2.710327 3.673750 4.715287 3.482089 1.090636 3.002528 3.726466 4.277272 4.863642 5.272132 3.849512 4.655255 6.007981 5.707984 5.637244 6.811101 6.628071 3.776443 2.699774 4.381622 4.445079 5.336650 5.266911 4.925656 4.323866 3.790968 3.756685 0.000000 9.019269 3.607359 5.576829 3.457131 4.335358 4.972412 4.256218 2.143451 2.750300 5.097768 5.419576 2.730212 1.093082 4.702851 4.392243 6.008411 6.441534 5.270565 4.171681 6.051566 7.518819 5.567861 6.809218 8.156574 7.817549 3.586855 2.427469 5.787880 5.820520 6.106821 6.062125 5.266973 3.765839 2.591374 2.961353 1.770762 0.000000 7.391597 3.982966 4.523210 2.880756 2.990815 3.389674 4.053704 2.186970 3.470711 4.635718 5.311418 2.808614 1.087955 4.100152 3.353957 5.133736 5.226277 4.045335 2.510891 4.581721 6.308122 4.193870 5.186790 6.777057 6.262992 4.306908 3.645142 5.556822 5.101302 5.718540 6.120058 5.346506 3.767982 3.257629 2.560289 1.774909 1.760790 0.000000 7.762764 2.915011 4.800701 3.650065 5.361542 6.722774 3.035006 4.147781 4.033093 2.168312 4.382537 5.668190 3.890723 1.092995 4.430433 2.168924 3.455812 6.721116 5.428779 4.091141 4.451967 7.410543 5.395411 5.679582 6.051717 4.939875 4.281958 2.385911 3.041070 4.872157 4.466973 5.143522 6.120465 6.181251 6.106289 2.936890 4.641324 4.393983 0.000000 6.426270 3.036339 3.584200 2.552601 3.739551 4.986522 2.685898 3.204528 3.743305 2.165652 4.153379 4.594676 2.900862 1.092002 3.043470 2.147331 2.690257 5.121650 3.694932 2.818660 3.836636 5.710856 3.993924 4.777054 4.817037 4.658037 4.205912 3.041234 2.686181 4.442619 4.650005 4.803102 5.095809 5.291243 4.795078 2.221116 3.891362 3.069367 1.752672 0.000000 6.555408 5.090073 5.233769 4.935233 5.767950 6.643346 4.719966 5.706290 6.079406 3.484927 5.986648 7.090718 5.223476 2.159397 5.128078 1.094322 2.142481 7.091018 5.491637 2.749746 3.322411 7.526555 4.107124 4.516067 4.807211 6.985840 6.425872 3.897012 3.689056 6.092141 6.205226 6.861824 7.563359 7.780799 7.209862 4.362196 6.106469 5.240328 2.415400 2.504935 0.000000 6.551792 4.850238 4.865221 4.916882 6.071346 7.396842 4.269353 5.967394 6.081015 2.765826 5.203676 7.356837 5.916993 2.176448 5.087443 1.094091 2.147526 7.323149 6.177757 3.412521 2.646567 8.021323 4.580746 4.038282 4.806748 6.805307 6.591583 2.832567 2.767131 5.198407 5.216121 6.218960 7.600145 8.105861 7.644460 5.115497 6.852180 6.114126 2.558241 3.057211 1.762364 0.000000 5.604237 5.871720 3.026266 3.744667 2.155776 3.321220 4.929332 4.259668 5.409183 5.766660 4.935664 3.624215 5.176432 6.330144 2.780396 7.025421 6.253862 1.077114 3.239036 5.735817 6.367211 2.241622 5.311651 5.995406 5.445894 5.321524 6.303438 6.687618 5.408560 4.536551 6.013354 4.691450 3.170025 4.586962 3.213121 5.898498 5.853007 4.836235 7.187630 5.710282 7.717961 7.730722 0.000000 5.379247 4.982820 3.672119 3.205183 2.144676 2.136816 4.443718 3.479488 4.877234 4.575769 5.611429 4.016902 2.986176 3.988406 2.840388 4.453632 3.968360 3.242243 1.076091 2.947059 4.943532 3.202306 3.206372 5.119465 4.354284 5.612271 5.369585 5.645710 4.610253 5.629504 6.502350 5.884156 4.635766 4.830696 3.497575 3.234627 3.874996 2.128947 4.691303 2.967140 4.607468 5.502444 4.216319 0.000000 4.872009 5.481290 4.235728 4.255791 3.970095 4.260630 4.843428 4.979769 5.975225 4.161767 6.106546 5.988374 4.423717 3.120999 3.950782 2.716159 2.153163 5.152474 3.313896 1.084790 3.386765 5.270608 2.138682 3.870037 3.373878 6.831842 6.452370 5.073412 4.074488 6.029386 6.739101 6.757329 6.510569 6.807798 5.733546 4.024271 5.392252 3.922999 3.862604 2.517720 2.612609 3.754395 5.977738 2.446062 0.000000 4.876488 5.919581 4.133522 5.282583 5.847790 7.245587 4.821420 6.677858 7.018410 3.520857 5.257309 7.780362 6.986617 3.699320 4.891029 2.752369 2.151748 6.801817 6.195768 3.387500 1.084602 7.576628 3.872881 2.142735 3.376311 7.504151 7.801607 3.762561 2.712777 4.754950 5.416121 6.281208 7.759073 8.719652 7.951992 6.480660 8.043027 7.000471 4.522759 4.297133 3.612387 2.412004 7.029016 5.843094 4.288937 0.000000 5.824286 7.696608 5.076130 5.508053 3.243903 2.158768 6.945596 5.639976 7.090079 7.596203 7.362693 4.898874 5.901228 7.662300 4.598759 8.155883 7.249381 2.197837 3.176980 6.245051 7.604696 1.078417 5.559411 7.066318 6.031991 7.250446 7.740217 8.644485 7.304893 7.063862 8.451385 7.172686 4.952524 5.645806 3.946439 6.705676 6.415701 5.119539 8.487160 6.784487 8.555033 9.061443 2.760283 4.190298 6.224364 8.508591 0.000000 2.872530 7.080247 4.288411 5.234405 3.824088 3.490393 6.123373 6.099066 7.359156 5.674388 7.029482 6.629082 5.857743 5.137557 4.312186 4.675496 3.417473 4.434451 3.176795 2.155827 3.870914 4.249795 1.082606 3.406028 2.154564 7.998399 8.019202 6.665223 5.185352 6.624464 7.840344 7.562038 6.941627 7.587998 6.092048 5.851562 6.821115 5.101676 6.073666 4.537919 4.832128 5.532905 5.243661 2.989297 2.468929 4.955402 4.954075 0.000000 2.872976 7.431587 4.191916 6.105763 5.756760 6.828303 6.111941 7.557826 8.236771 5.226592 6.310797 8.292433 7.980864 5.512548 5.193788 4.698291 3.416537 6.282212 6.130783 3.868074 2.158757 6.912454 3.406023 1.082752 2.152437 8.587710 9.148452 5.733927 4.203100 5.493691 6.741367 7.145729 8.132493 9.350791 8.223132 7.756888 9.072322 7.731508 6.518266 5.725883 5.440125 4.725703 6.422646 6.097612 4.952750 2.473462 7.635285 4.298523 0.000000 C19H24ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2983132 0.1809008 0.1376748 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= 702 RedAO= T EigKep= 1.00D-06 NBF= 702 NBsUse= 702 1.00D-06 EigRej= -1.00D+00 NBFU= 702 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= 720 720 720 720 720 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.77773796828 -1513.77773797 1 1.508093231802e+03 -8.652391101267e+03 3.077033998983e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245650165 LenY= 4245120909 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 15149 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 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= 830000000 NMat= 147 IRICut= 367 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 5.82D-14 1.00D-09 XBig12= 2.29D+02 4.46D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 5.82D-14 1.00D-09 XBig12= 3.18D+01 8.14D-01. 147 vectors produced by pass 2 Test12= 5.82D-14 1.00D-09 XBig12= 2.75D-01 3.46D-02. 147 vectors produced by pass 3 Test12= 5.82D-14 1.00D-09 XBig12= 1.17D-03 2.80D-03. 147 vectors produced by pass 4 Test12= 5.82D-14 1.00D-09 XBig12= 2.75D-06 1.51D-04. 130 vectors produced by pass 5 Test12= 5.82D-14 1.00D-09 XBig12= 5.46D-09 7.14D-06. 40 vectors produced by pass 6 Test12= 5.82D-14 1.00D-09 XBig12= 8.25D-12 2.46D-07. 3 vectors produced by pass 7 Test12= 5.82D-14 1.00D-09 XBig12= 1.18D-14 9.58D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 908 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 368.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 360.062 -47.104 389.366 36.864 12.835 357.273 362.718 -47.961 399.745 43.165 15.708 377.115 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT198529.500S Wed Dec 1 17:52:43 2021 3.43853587e+00 -1.12649589e+00 1.97636110e-01 3.60062189e+02 -4.71041706e+01 3.89366373e+02 3.68636936e+01 1.28354854e+01 3.57273485e+02 -0.0017 0.0009 0.0010 0.9854 6.3105 12.1207 20.9748 29.8871 41.9457 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 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AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 1-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C19H24ClN3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/oxpoconazole/water/CONF4/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction oxpoconazole CONF4 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2553.5455804493 49 49 49 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 -0.0692252580 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.462709 0.000000 4.671147 4.164885 0.000000 6.554959 2.281315 2.285724 0.000000 5.147206 4.629348 2.288773 2.369776 0.000000 5.323961 6.449603 4.323803 4.353812 2.218549 0.000000 7.191346 1.427367 2.822045 1.510979 3.773656 5.803572 0.000000 7.755931 2.351248 3.697371 1.512235 2.966592 4.484314 2.482983 0.000000 8.867184 1.429070 4.486834 2.315957 4.355132 6.017808 2.296143 1.539825 0.000000 6.691845 2.402614 3.064232 2.529935 4.365187 6.228103 1.528568 3.660966 3.600012 0.000000 7.573871 2.423967 3.036332 2.514202 4.430674 6.621273 1.530809 3.439463 3.021697 2.531352 0.000000 8.121101 3.659268 4.202367 2.542857 3.006954 4.263889 3.671845 1.528792 2.521332 4.980941 4.183347 0.000000 7.992138 3.076576 4.578585 2.535635 3.462112 4.329692 3.441373 1.532168 2.503721 4.175242 4.710586 2.529184 0.000000 6.697655 2.978796 3.819497 3.032485 4.521902 5.956736 2.591379 3.857784 4.039294 1.533604 3.933151 5.305556 3.774326 0.000000 5.345127 3.554713 1.228547 1.339542 1.443834 3.611582 2.464903 2.575853 3.607768 3.064955 3.076263 3.099254 3.417453 3.561481 0.000000 6.069806 4.490089 4.344348 4.251736 5.218263 6.399923 3.904733 5.233629 5.561246 2.558789 5.049242 6.599199 5.044422 1.544077 4.387491 0.000000 4.562416 5.191755 3.659625 4.269498 4.580337 5.628977 4.267942 5.448514 6.084381 3.106556 5.241739 6.596776 5.385257 2.523227 3.931428 1.511921 0.000000 5.262800 5.719886 2.997956 3.486790 1.386244 2.260018 4.842744 3.923985 5.268830 5.560340 5.176726 3.432869 4.557761 5.867841 2.500286 6.512227 5.730760 0.000000 5.167655 5.236728 3.358078 3.173172 1.368904 1.315483 4.573995 3.467742 4.961591 4.936469 5.513672 3.625465 3.343286 4.654896 2.527392 5.188283 4.545568 2.216077 0.000000 4.024463 5.604430 3.706625 4.264740 3.933939 4.506664 4.728172 5.269906 6.215042 3.914632 5.806654 6.245321 5.010875 3.171218 3.739662 2.522168 1.400426 5.031888 3.564396 0.000000 4.028554 5.846577 3.640019 4.863390 5.077769 6.287148 4.713486 6.231432 6.796129 3.542993 5.319194 7.265793 6.438764 3.500185 4.315721 2.542584 1.398078 6.028748 5.294952 2.400620 0.000000 5.375962 6.690998 4.141742 4.485162 2.188927 1.386900 5.928231 4.694516 6.164968 6.541851 6.440283 4.138048 4.955611 6.585558 3.580766 7.111997 6.264046 1.364746 2.152220 5.301940 6.684746 0.000000 2.733605 6.535558 3.740395 4.836722 3.845086 4.105845 5.501243 5.891206 6.999087 4.870555 6.369226 6.594698 5.774417 4.408723 3.955192 3.811927 2.436695 4.624335 3.483412 1.391888 2.788353 4.749111 0.000000 2.734063 6.749878 3.675178 5.379967 5.021192 6.023266 5.491590 6.776338 7.528364 4.576977 5.926437 7.580257 7.064045 4.656066 4.511053 3.827329 2.435680 5.703823 5.256854 2.785334 1.395415 6.269367 2.426141 0.000000 1.771105 7.036367 3.706296 5.346192 4.422270 4.981914 5.824479 6.601148 7.599042 5.128489 6.403985 7.248132 6.749100 5.003470 4.322286 4.300070 2.791485 4.992578 4.419298 2.393546 2.396307 5.303771 1.390991 1.389222 0.000000 9.248471 2.087317 4.683353 2.797012 4.703265 6.482133 2.690225 2.189184 1.094484 4.152233 2.827289 2.593095 3.429353 4.877067 3.927841 6.365866 6.791433 5.392107 5.518640 6.964848 7.339965 6.401378 7.630605 7.981280 8.095793 0.000000 9.740796 2.050180 5.499354 3.256570 5.155228 6.572561 3.229522 2.195603 1.088412 4.344202 4.024066 3.049393 2.579524 4.525219 4.555842 6.061273 6.743305 6.082755 5.563065 6.835546 7.580266 6.840708 7.710401 8.387785 8.424856 1.781470 0.000000 7.523596 2.634717 3.965664 3.440056 5.416255 7.316033 2.119508 4.426452 4.009608 1.093768 2.711004 5.753605 4.970031 2.170552 4.069581 3.009820 3.801962 6.568012 6.023794 4.806366 4.074357 7.598442 5.801858 5.208157 5.949889 4.461638 4.656963 0.000000 5.810964 3.322048 2.454486 2.824824 4.185253 6.076864 2.119951 4.208466 4.372491 1.089852 2.690811 5.351948 4.821751 2.168538 2.869028 2.628072 2.667525 5.267257 4.850535 3.557070 2.732636 6.284134 4.298065 3.640347 4.309043 4.795936 5.229819 1.749947 0.000000 6.800332 3.369834 2.454280 2.838900 4.262170 6.472881 2.171852 4.036592 3.940841 2.779949 1.088378 4.641980 5.294240 4.220642 2.905017 5.075275 4.983548 4.873288 5.432179 5.556646 4.813014 6.180536 5.928521 5.232834 5.759398 3.754319 4.988747 3.064889 2.488122 0.000000 8.320528 2.659389 3.966511 3.439984 5.478107 7.652561 2.141564 4.250628 3.510267 2.754992 1.091997 5.094302 5.416695 4.201096 4.092914 5.267874 5.664892 6.263563 6.502425 6.424686 5.679066 7.520555 7.096378 6.424971 7.075502 3.294323 4.360485 2.479151 3.025326 1.774135 0.000000 8.145149 2.695164 3.501526 2.724598 4.495970 6.646374 2.176718 3.269435 2.772497 3.483816 1.090775 3.665885 4.711374 4.755816 3.337130 5.977874 6.133443 5.048994 5.650907 6.537856 6.264520 6.325562 7.017365 6.763743 7.105084 2.216480 3.768187 3.711943 3.697203 1.769923 1.775785 0.000000 8.059379 3.861752 3.946936 2.691983 3.151265 4.688152 3.655385 2.175133 2.836464 5.060821 3.756049 1.091959 3.478693 5.673364 3.057500 6.936831 6.840301 3.312379 4.096076 6.598423 7.313537 4.260172 6.837540 7.539376 7.294893 2.518348 3.565546 5.772149 5.298415 4.107418 4.699687 3.067101 0.000000 9.192274 4.021681 5.262668 3.441874 4.058115 5.065544 4.368546 2.139289 2.664389 5.720914 4.854493 1.093494 2.829926 5.985695 4.160515 7.361448 7.501786 4.420016 4.522938 7.161924 8.239107 4.985519 7.585469 8.622625 8.298316 2.647586 2.832407 6.393414 6.219833 5.455286 5.644850 4.224308 1.772755 0.000000 7.682750 4.498832 4.295799 2.986561 2.565885 3.345907 4.350138 2.186619 3.480433 5.492039 4.954552 1.089792 2.719883 5.645957 3.166264 6.789303 6.607623 2.808026 2.951403 6.035621 7.307729 3.234682 6.223709 7.477801 6.952610 3.668382 3.948835 6.381291 5.746330 5.249194 5.935866 4.531415 1.777475 1.763430 0.000000 8.041705 2.797315 4.745818 2.762626 4.025763 4.963443 3.276568 2.178437 2.710327 3.673750 4.715287 3.482089 1.090636 3.002528 3.726466 4.277272 4.863642 5.272132 3.849512 4.655255 6.007981 5.707984 5.637244 6.811101 6.628071 3.776443 2.699774 4.381622 4.445079 5.336650 5.266911 4.925656 4.323866 3.790968 3.756685 0.000000 9.019269 3.607359 5.576829 3.457131 4.335358 4.972412 4.256218 2.143451 2.750300 5.097768 5.419576 2.730212 1.093082 4.702851 4.392243 6.008411 6.441534 5.270565 4.171681 6.051566 7.518819 5.567861 6.809218 8.156574 7.817549 3.586855 2.427469 5.787880 5.820520 6.106821 6.062125 5.266973 3.765839 2.591374 2.961353 1.770762 0.000000 7.391597 3.982966 4.523210 2.880756 2.990815 3.389674 4.053704 2.186970 3.470711 4.635718 5.311418 2.808614 1.087955 4.100152 3.353957 5.133736 5.226277 4.045335 2.510891 4.581721 6.308122 4.193870 5.186790 6.777057 6.262992 4.306908 3.645142 5.556822 5.101302 5.718540 6.120058 5.346506 3.767982 3.257629 2.560289 1.774909 1.760790 0.000000 7.762764 2.915011 4.800701 3.650065 5.361542 6.722774 3.035006 4.147781 4.033093 2.168312 4.382537 5.668190 3.890723 1.092995 4.430433 2.168924 3.455812 6.721116 5.428779 4.091141 4.451967 7.410543 5.395411 5.679582 6.051717 4.939875 4.281958 2.385911 3.041070 4.872157 4.466973 5.143522 6.120465 6.181251 6.106289 2.936890 4.641324 4.393983 0.000000 6.426270 3.036339 3.584200 2.552601 3.739551 4.986522 2.685898 3.204528 3.743305 2.165652 4.153379 4.594676 2.900862 1.092002 3.043470 2.147331 2.690257 5.121650 3.694932 2.818660 3.836636 5.710856 3.993924 4.777054 4.817037 4.658037 4.205912 3.041234 2.686181 4.442619 4.650005 4.803102 5.095809 5.291243 4.795078 2.221116 3.891362 3.069367 1.752672 0.000000 6.555408 5.090073 5.233769 4.935233 5.767950 6.643346 4.719966 5.706290 6.079406 3.484927 5.986648 7.090718 5.223476 2.159397 5.128078 1.094322 2.142481 7.091018 5.491637 2.749746 3.322411 7.526555 4.107124 4.516067 4.807211 6.985840 6.425872 3.897012 3.689056 6.092141 6.205226 6.861824 7.563359 7.780799 7.209862 4.362196 6.106469 5.240328 2.415400 2.504935 0.000000 6.551792 4.850238 4.865221 4.916882 6.071346 7.396842 4.269353 5.967394 6.081015 2.765826 5.203676 7.356837 5.916993 2.176448 5.087443 1.094091 2.147526 7.323149 6.177757 3.412521 2.646567 8.021323 4.580746 4.038282 4.806748 6.805307 6.591583 2.832567 2.767131 5.198407 5.216121 6.218960 7.600145 8.105861 7.644460 5.115497 6.852180 6.114126 2.558241 3.057211 1.762364 0.000000 5.604237 5.871720 3.026266 3.744667 2.155776 3.321220 4.929332 4.259668 5.409183 5.766660 4.935664 3.624215 5.176432 6.330144 2.780396 7.025421 6.253862 1.077114 3.239036 5.735817 6.367211 2.241622 5.311651 5.995406 5.445894 5.321524 6.303438 6.687618 5.408560 4.536551 6.013354 4.691450 3.170025 4.586962 3.213121 5.898498 5.853007 4.836235 7.187630 5.710282 7.717961 7.730722 0.000000 5.379247 4.982820 3.672119 3.205183 2.144676 2.136816 4.443718 3.479488 4.877234 4.575769 5.611429 4.016902 2.986176 3.988406 2.840388 4.453632 3.968360 3.242243 1.076091 2.947059 4.943532 3.202306 3.206372 5.119465 4.354284 5.612271 5.369585 5.645710 4.610253 5.629504 6.502350 5.884156 4.635766 4.830696 3.497575 3.234627 3.874996 2.128947 4.691303 2.967140 4.607468 5.502444 4.216319 0.000000 4.872009 5.481290 4.235728 4.255791 3.970095 4.260630 4.843428 4.979769 5.975225 4.161767 6.106546 5.988374 4.423717 3.120999 3.950782 2.716159 2.153163 5.152474 3.313896 1.084790 3.386765 5.270608 2.138682 3.870037 3.373878 6.831842 6.452370 5.073412 4.074488 6.029386 6.739101 6.757329 6.510569 6.807798 5.733546 4.024271 5.392252 3.922999 3.862604 2.517720 2.612609 3.754395 5.977738 2.446062 0.000000 4.876488 5.919581 4.133522 5.282583 5.847790 7.245587 4.821420 6.677858 7.018410 3.520857 5.257309 7.780362 6.986617 3.699320 4.891029 2.752369 2.151748 6.801817 6.195768 3.387500 1.084602 7.576628 3.872881 2.142735 3.376311 7.504151 7.801607 3.762561 2.712777 4.754950 5.416121 6.281208 7.759073 8.719652 7.951992 6.480660 8.043027 7.000471 4.522759 4.297133 3.612387 2.412004 7.029016 5.843094 4.288937 0.000000 5.824286 7.696608 5.076130 5.508053 3.243903 2.158768 6.945596 5.639976 7.090079 7.596203 7.362693 4.898874 5.901228 7.662300 4.598759 8.155883 7.249381 2.197837 3.176980 6.245051 7.604696 1.078417 5.559411 7.066318 6.031991 7.250446 7.740217 8.644485 7.304893 7.063862 8.451385 7.172686 4.952524 5.645806 3.946439 6.705676 6.415701 5.119539 8.487160 6.784487 8.555033 9.061443 2.760283 4.190298 6.224364 8.508591 0.000000 2.872530 7.080247 4.288411 5.234405 3.824088 3.490393 6.123373 6.099066 7.359156 5.674388 7.029482 6.629082 5.857743 5.137557 4.312186 4.675496 3.417473 4.434451 3.176795 2.155827 3.870914 4.249795 1.082606 3.406028 2.154564 7.998399 8.019202 6.665223 5.185352 6.624464 7.840344 7.562038 6.941627 7.587998 6.092048 5.851562 6.821115 5.101676 6.073666 4.537919 4.832128 5.532905 5.243661 2.989297 2.468929 4.955402 4.954075 0.000000 2.872976 7.431587 4.191916 6.105763 5.756760 6.828303 6.111941 7.557826 8.236771 5.226592 6.310797 8.292433 7.980864 5.512548 5.193788 4.698291 3.416537 6.282212 6.130783 3.868074 2.158757 6.912454 3.406023 1.082752 2.152437 8.587710 9.148452 5.733927 4.203100 5.493691 6.741367 7.145729 8.132493 9.350791 8.223132 7.756888 9.072322 7.731508 6.518266 5.725883 5.440125 4.725703 6.422646 6.097612 4.952750 2.473462 7.635285 4.298523 0.000000 C19H24ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2983132 0.1809008 0.1376748 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= 702 RedAO= T EigKep= 1.00D-06 NBF= 702 NBsUse= 702 1.00D-06 EigRej= -1.00D+00 NBFU= 702 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= 720 719 719 719 720 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.77773796824 -1513.77773797 1 1.508093231528e+03 -8.652391099466e+03 3.077033997457e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245650165 LenY= 4245120909 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. PT1622S Wed Dec 1 17:53:55 2021 GINC-DEPAZ22 PAULAPLA 01-Dec-2021 0 Wavefunction oxpoconazole CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.777738 RMSD=3.025e-09 Dipole=3.4263687,1.179379,0.0252964 Quadrupole=-1.1860476,2.5835387,-1.3974911,-11.2000363,-2.5418464,-5.2539221 PG=C01 [X(C19H24Cl1N3O2)] 0 -4.6371578759 -1.0829649508 0.6765215132 0 3.4054601962 1.5473724587 0.5537611174 0 -0.0614326918 -0.5729821207 1.4653604748 0 1.8279647317 -0.0774403624 0.2782837319 0 0.3394613026 -1.775644978 -0.4402539597 0 -0.5093280113 -2.7462380014 -2.245653034 0 2.201683586 1.0862434021 1.1666701094 0 2.9802572917 -0.4377496586 -0.6323497894 0 4.0829525035 0.3963466581 0.0454461195 0 1.1693065443 2.212829135 1.1276396689 0 2.4855559548 0.6291773545 2.5998079773 0 3.3383730219 -1.9237093849 -0.6026697301 0 2.7814934471 0.0617589372 -2.0671051846 0 0.7941310604 2.72012396 -0.2701577265 0 0.6952762208 -0.7524815586 0.5143082665 0 -0.6136203904 3.3532009276 -0.3104583344 0 -1.6894376219 2.3153264979 -0.0838750666 0 0.1541905402 -3.1106850345 -0.1161926073 0 -0.0936612127 -1.6104375225 -1.7282796658 0 -1.9552432402 1.3570469499 -1.0698978784 0 -2.37368029 2.2183901667 1.1314590581 0 -0.3472919932 -3.6921709256 -1.2444307794 0 -2.8578568654 0.3200125766 -0.8526402127 0 -3.2851072135 1.1894278341 1.3717105822 0 -3.507470014 0.2473813142 0.3751965201 0 4.5637212702 -0.1629197572 0.8541355243 0 4.839285811 0.7300571149 -0.6625361689 0 1.5736209718 3.0300901954 1.7317446798 0 0.2839901575 1.8500848142 1.6495673909 0 1.575407706 0.2793174124 3.0833317937 0 2.8792173848 1.4800687528 3.1596942044 0 3.2211408276 -0.1760472515 2.6176795371 0 3.3238993149 -2.3111352506 0.4181462234 0 4.3499096321 -2.0390608165 -1.0016907797 0 2.667623489 -2.5204733179 -1.2204198199 0 2.5819615306 1.1337951556 -2.0874083107 0 3.7007692064 -0.1281489433 -2.6271911997 0 1.9725433688 -0.4608646076 -2.5731785848 0 1.5314385795 3.4487362866 -0.616771062 0 0.8104635659 1.8940380427 -0.9841488506 0 -0.7583950386 3.8230211255 -1.2881340483 0 -0.6909944588 4.141939468 0.4438232375 0 0.4169184828 -3.4979822512 0.8539357204 0 -0.1162212695 -0.6462741476 -2.2056178021 0 -1.4324431521 1.407012458 -2.0190830526 0 -2.1836161578 2.9457928568 1.9132027368 0 -0.5975946239 -4.7297914541 -1.3983012158 0 -3.03869807 -0.4244690059 -1.6175443856 0 -3.8000716597 1.1186764028 2.3215305594 Gaussian 16 1-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C19H24ClN3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/oxpoconazole/water/CONF4/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 oxpoconazole CONF4 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2553.5455804493 49 49 49 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 -0.0692252580 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.462709 0.000000 4.671147 4.164885 0.000000 6.554959 2.281315 2.285724 0.000000 5.147206 4.629348 2.288773 2.369776 0.000000 5.323961 6.449603 4.323803 4.353812 2.218549 0.000000 7.191346 1.427367 2.822045 1.510979 3.773656 5.803572 0.000000 7.755931 2.351248 3.697371 1.512235 2.966592 4.484314 2.482983 0.000000 8.867184 1.429070 4.486834 2.315957 4.355132 6.017808 2.296143 1.539825 0.000000 6.691845 2.402614 3.064232 2.529935 4.365187 6.228103 1.528568 3.660966 3.600012 0.000000 7.573871 2.423967 3.036332 2.514202 4.430674 6.621273 1.530809 3.439463 3.021697 2.531352 0.000000 8.121101 3.659268 4.202367 2.542857 3.006954 4.263889 3.671845 1.528792 2.521332 4.980941 4.183347 0.000000 7.992138 3.076576 4.578585 2.535635 3.462112 4.329692 3.441373 1.532168 2.503721 4.175242 4.710586 2.529184 0.000000 6.697655 2.978796 3.819497 3.032485 4.521902 5.956736 2.591379 3.857784 4.039294 1.533604 3.933151 5.305556 3.774326 0.000000 5.345127 3.554713 1.228547 1.339542 1.443834 3.611582 2.464903 2.575853 3.607768 3.064955 3.076263 3.099254 3.417453 3.561481 0.000000 6.069806 4.490089 4.344348 4.251736 5.218263 6.399923 3.904733 5.233629 5.561246 2.558789 5.049242 6.599199 5.044422 1.544077 4.387491 0.000000 4.562416 5.191755 3.659625 4.269498 4.580337 5.628977 4.267942 5.448514 6.084381 3.106556 5.241739 6.596776 5.385257 2.523227 3.931428 1.511921 0.000000 5.262800 5.719886 2.997956 3.486790 1.386244 2.260018 4.842744 3.923985 5.268830 5.560340 5.176726 3.432869 4.557761 5.867841 2.500286 6.512227 5.730760 0.000000 5.167655 5.236728 3.358078 3.173172 1.368904 1.315483 4.573995 3.467742 4.961591 4.936469 5.513672 3.625465 3.343286 4.654896 2.527392 5.188283 4.545568 2.216077 0.000000 4.024463 5.604430 3.706625 4.264740 3.933939 4.506664 4.728172 5.269906 6.215042 3.914632 5.806654 6.245321 5.010875 3.171218 3.739662 2.522168 1.400426 5.031888 3.564396 0.000000 4.028554 5.846577 3.640019 4.863390 5.077769 6.287148 4.713486 6.231432 6.796129 3.542993 5.319194 7.265793 6.438764 3.500185 4.315721 2.542584 1.398078 6.028748 5.294952 2.400620 0.000000 5.375962 6.690998 4.141742 4.485162 2.188927 1.386900 5.928231 4.694516 6.164968 6.541851 6.440283 4.138048 4.955611 6.585558 3.580766 7.111997 6.264046 1.364746 2.152220 5.301940 6.684746 0.000000 2.733605 6.535558 3.740395 4.836722 3.845086 4.105845 5.501243 5.891206 6.999087 4.870555 6.369226 6.594698 5.774417 4.408723 3.955192 3.811927 2.436695 4.624335 3.483412 1.391888 2.788353 4.749111 0.000000 2.734063 6.749878 3.675178 5.379967 5.021192 6.023266 5.491590 6.776338 7.528364 4.576977 5.926437 7.580257 7.064045 4.656066 4.511053 3.827329 2.435680 5.703823 5.256854 2.785334 1.395415 6.269367 2.426141 0.000000 1.771105 7.036367 3.706296 5.346192 4.422270 4.981914 5.824479 6.601148 7.599042 5.128489 6.403985 7.248132 6.749100 5.003470 4.322286 4.300070 2.791485 4.992578 4.419298 2.393546 2.396307 5.303771 1.390991 1.389222 0.000000 9.248471 2.087317 4.683353 2.797012 4.703265 6.482133 2.690225 2.189184 1.094484 4.152233 2.827289 2.593095 3.429353 4.877067 3.927841 6.365866 6.791433 5.392107 5.518640 6.964848 7.339965 6.401378 7.630605 7.981280 8.095793 0.000000 9.740796 2.050180 5.499354 3.256570 5.155228 6.572561 3.229522 2.195603 1.088412 4.344202 4.024066 3.049393 2.579524 4.525219 4.555842 6.061273 6.743305 6.082755 5.563065 6.835546 7.580266 6.840708 7.710401 8.387785 8.424856 1.781470 0.000000 7.523596 2.634717 3.965664 3.440056 5.416255 7.316033 2.119508 4.426452 4.009608 1.093768 2.711004 5.753605 4.970031 2.170552 4.069581 3.009820 3.801962 6.568012 6.023794 4.806366 4.074357 7.598442 5.801858 5.208157 5.949889 4.461638 4.656963 0.000000 5.810964 3.322048 2.454486 2.824824 4.185253 6.076864 2.119951 4.208466 4.372491 1.089852 2.690811 5.351948 4.821751 2.168538 2.869028 2.628072 2.667525 5.267257 4.850535 3.557070 2.732636 6.284134 4.298065 3.640347 4.309043 4.795936 5.229819 1.749947 0.000000 6.800332 3.369834 2.454280 2.838900 4.262170 6.472881 2.171852 4.036592 3.940841 2.779949 1.088378 4.641980 5.294240 4.220642 2.905017 5.075275 4.983548 4.873288 5.432179 5.556646 4.813014 6.180536 5.928521 5.232834 5.759398 3.754319 4.988747 3.064889 2.488122 0.000000 8.320528 2.659389 3.966511 3.439984 5.478107 7.652561 2.141564 4.250628 3.510267 2.754992 1.091997 5.094302 5.416695 4.201096 4.092914 5.267874 5.664892 6.263563 6.502425 6.424686 5.679066 7.520555 7.096378 6.424971 7.075502 3.294323 4.360485 2.479151 3.025326 1.774135 0.000000 8.145149 2.695164 3.501526 2.724598 4.495970 6.646374 2.176718 3.269435 2.772497 3.483816 1.090775 3.665885 4.711374 4.755816 3.337130 5.977874 6.133443 5.048994 5.650907 6.537856 6.264520 6.325562 7.017365 6.763743 7.105084 2.216480 3.768187 3.711943 3.697203 1.769923 1.775785 0.000000 8.059379 3.861752 3.946936 2.691983 3.151265 4.688152 3.655385 2.175133 2.836464 5.060821 3.756049 1.091959 3.478693 5.673364 3.057500 6.936831 6.840301 3.312379 4.096076 6.598423 7.313537 4.260172 6.837540 7.539376 7.294893 2.518348 3.565546 5.772149 5.298415 4.107418 4.699687 3.067101 0.000000 9.192274 4.021681 5.262668 3.441874 4.058115 5.065544 4.368546 2.139289 2.664389 5.720914 4.854493 1.093494 2.829926 5.985695 4.160515 7.361448 7.501786 4.420016 4.522938 7.161924 8.239107 4.985519 7.585469 8.622625 8.298316 2.647586 2.832407 6.393414 6.219833 5.455286 5.644850 4.224308 1.772755 0.000000 7.682750 4.498832 4.295799 2.986561 2.565885 3.345907 4.350138 2.186619 3.480433 5.492039 4.954552 1.089792 2.719883 5.645957 3.166264 6.789303 6.607623 2.808026 2.951403 6.035621 7.307729 3.234682 6.223709 7.477801 6.952610 3.668382 3.948835 6.381291 5.746330 5.249194 5.935866 4.531415 1.777475 1.763430 0.000000 8.041705 2.797315 4.745818 2.762626 4.025763 4.963443 3.276568 2.178437 2.710327 3.673750 4.715287 3.482089 1.090636 3.002528 3.726466 4.277272 4.863642 5.272132 3.849512 4.655255 6.007981 5.707984 5.637244 6.811101 6.628071 3.776443 2.699774 4.381622 4.445079 5.336650 5.266911 4.925656 4.323866 3.790968 3.756685 0.000000 9.019269 3.607359 5.576829 3.457131 4.335358 4.972412 4.256218 2.143451 2.750300 5.097768 5.419576 2.730212 1.093082 4.702851 4.392243 6.008411 6.441534 5.270565 4.171681 6.051566 7.518819 5.567861 6.809218 8.156574 7.817549 3.586855 2.427469 5.787880 5.820520 6.106821 6.062125 5.266973 3.765839 2.591374 2.961353 1.770762 0.000000 7.391597 3.982966 4.523210 2.880756 2.990815 3.389674 4.053704 2.186970 3.470711 4.635718 5.311418 2.808614 1.087955 4.100152 3.353957 5.133736 5.226277 4.045335 2.510891 4.581721 6.308122 4.193870 5.186790 6.777057 6.262992 4.306908 3.645142 5.556822 5.101302 5.718540 6.120058 5.346506 3.767982 3.257629 2.560289 1.774909 1.760790 0.000000 7.762764 2.915011 4.800701 3.650065 5.361542 6.722774 3.035006 4.147781 4.033093 2.168312 4.382537 5.668190 3.890723 1.092995 4.430433 2.168924 3.455812 6.721116 5.428779 4.091141 4.451967 7.410543 5.395411 5.679582 6.051717 4.939875 4.281958 2.385911 3.041070 4.872157 4.466973 5.143522 6.120465 6.181251 6.106289 2.936890 4.641324 4.393983 0.000000 6.426270 3.036339 3.584200 2.552601 3.739551 4.986522 2.685898 3.204528 3.743305 2.165652 4.153379 4.594676 2.900862 1.092002 3.043470 2.147331 2.690257 5.121650 3.694932 2.818660 3.836636 5.710856 3.993924 4.777054 4.817037 4.658037 4.205912 3.041234 2.686181 4.442619 4.650005 4.803102 5.095809 5.291243 4.795078 2.221116 3.891362 3.069367 1.752672 0.000000 6.555408 5.090073 5.233769 4.935233 5.767950 6.643346 4.719966 5.706290 6.079406 3.484927 5.986648 7.090718 5.223476 2.159397 5.128078 1.094322 2.142481 7.091018 5.491637 2.749746 3.322411 7.526555 4.107124 4.516067 4.807211 6.985840 6.425872 3.897012 3.689056 6.092141 6.205226 6.861824 7.563359 7.780799 7.209862 4.362196 6.106469 5.240328 2.415400 2.504935 0.000000 6.551792 4.850238 4.865221 4.916882 6.071346 7.396842 4.269353 5.967394 6.081015 2.765826 5.203676 7.356837 5.916993 2.176448 5.087443 1.094091 2.147526 7.323149 6.177757 3.412521 2.646567 8.021323 4.580746 4.038282 4.806748 6.805307 6.591583 2.832567 2.767131 5.198407 5.216121 6.218960 7.600145 8.105861 7.644460 5.115497 6.852180 6.114126 2.558241 3.057211 1.762364 0.000000 5.604237 5.871720 3.026266 3.744667 2.155776 3.321220 4.929332 4.259668 5.409183 5.766660 4.935664 3.624215 5.176432 6.330144 2.780396 7.025421 6.253862 1.077114 3.239036 5.735817 6.367211 2.241622 5.311651 5.995406 5.445894 5.321524 6.303438 6.687618 5.408560 4.536551 6.013354 4.691450 3.170025 4.586962 3.213121 5.898498 5.853007 4.836235 7.187630 5.710282 7.717961 7.730722 0.000000 5.379247 4.982820 3.672119 3.205183 2.144676 2.136816 4.443718 3.479488 4.877234 4.575769 5.611429 4.016902 2.986176 3.988406 2.840388 4.453632 3.968360 3.242243 1.076091 2.947059 4.943532 3.202306 3.206372 5.119465 4.354284 5.612271 5.369585 5.645710 4.610253 5.629504 6.502350 5.884156 4.635766 4.830696 3.497575 3.234627 3.874996 2.128947 4.691303 2.967140 4.607468 5.502444 4.216319 0.000000 4.872009 5.481290 4.235728 4.255791 3.970095 4.260630 4.843428 4.979769 5.975225 4.161767 6.106546 5.988374 4.423717 3.120999 3.950782 2.716159 2.153163 5.152474 3.313896 1.084790 3.386765 5.270608 2.138682 3.870037 3.373878 6.831842 6.452370 5.073412 4.074488 6.029386 6.739101 6.757329 6.510569 6.807798 5.733546 4.024271 5.392252 3.922999 3.862604 2.517720 2.612609 3.754395 5.977738 2.446062 0.000000 4.876488 5.919581 4.133522 5.282583 5.847790 7.245587 4.821420 6.677858 7.018410 3.520857 5.257309 7.780362 6.986617 3.699320 4.891029 2.752369 2.151748 6.801817 6.195768 3.387500 1.084602 7.576628 3.872881 2.142735 3.376311 7.504151 7.801607 3.762561 2.712777 4.754950 5.416121 6.281208 7.759073 8.719652 7.951992 6.480660 8.043027 7.000471 4.522759 4.297133 3.612387 2.412004 7.029016 5.843094 4.288937 0.000000 5.824286 7.696608 5.076130 5.508053 3.243903 2.158768 6.945596 5.639976 7.090079 7.596203 7.362693 4.898874 5.901228 7.662300 4.598759 8.155883 7.249381 2.197837 3.176980 6.245051 7.604696 1.078417 5.559411 7.066318 6.031991 7.250446 7.740217 8.644485 7.304893 7.063862 8.451385 7.172686 4.952524 5.645806 3.946439 6.705676 6.415701 5.119539 8.487160 6.784487 8.555033 9.061443 2.760283 4.190298 6.224364 8.508591 0.000000 2.872530 7.080247 4.288411 5.234405 3.824088 3.490393 6.123373 6.099066 7.359156 5.674388 7.029482 6.629082 5.857743 5.137557 4.312186 4.675496 3.417473 4.434451 3.176795 2.155827 3.870914 4.249795 1.082606 3.406028 2.154564 7.998399 8.019202 6.665223 5.185352 6.624464 7.840344 7.562038 6.941627 7.587998 6.092048 5.851562 6.821115 5.101676 6.073666 4.537919 4.832128 5.532905 5.243661 2.989297 2.468929 4.955402 4.954075 0.000000 2.872976 7.431587 4.191916 6.105763 5.756760 6.828303 6.111941 7.557826 8.236771 5.226592 6.310797 8.292433 7.980864 5.512548 5.193788 4.698291 3.416537 6.282212 6.130783 3.868074 2.158757 6.912454 3.406023 1.082752 2.152437 8.587710 9.148452 5.733927 4.203100 5.493691 6.741367 7.145729 8.132493 9.350791 8.223132 7.756888 9.072322 7.731508 6.518266 5.725883 5.440125 4.725703 6.422646 6.097612 4.952750 2.473462 7.635285 4.298523 0.000000 C19H24ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2983132 0.1809008 0.1376748 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= 702 RedAO= T EigKep= 1.00D-06 NBF= 702 NBsUse= 702 1.00D-06 EigRej= -1.00D+00 NBFU= 702 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= 720 719 719 719 720 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.77773796824 -1513.77773797 1 1.508093231528e+03 -8.652391099466e+03 3.077033997457e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245650165 LenY= 4245120909 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 5.0529 245.37 0.0062 0.000 94 98 -0.28865 94 99 0.10581 95 97 -0.22284 95 98 -0.12403 95 99 0.11511 96 97 0.54429 96 99 -0.11163 -1513.59204694 2 Singlet-A 5.2622 235.61 0.0097 0.000 95 97 0.52655 95 98 0.18632 95 99 0.21444 96 97 0.27878 96 98 0.16681 96 99 0.13315 3 Singlet-A 5.4590 227.12 0.0113 0.000 95 97 -0.29076 95 98 0.15261 95 99 -0.13612 96 98 0.44130 96 99 0.39818 4 Singlet-A 5.4810 226.21 0.0139 0.000 95 97 -0.22876 95 98 0.49151 95 99 0.38431 96 97 -0.13787 96 98 -0.10976 5 Singlet-A 5.5547 223.21 0.0246 0.000 94 98 0.11127 95 98 -0.23600 95 99 0.24131 96 98 -0.33101 96 99 0.48308 6 Singlet-A 5.6006 221.38 0.1212 0.000 94 97 0.22794 95 98 -0.32595 95 99 0.41598 96 97 -0.17926 96 98 0.31284 7 Singlet-A 5.7318 216.31 0.0037 0.000 89 99 0.12801 91 97 0.33633 91 98 0.21945 91 99 0.37920 91 102 0.11225 92 97 -0.16151 92 98 -0.10553 92 99 -0.18171 93 97 0.13934 8 Singlet-A 5.8108 213.37 0.0036 0.000 95 100 -0.20435 95 101 -0.20119 96 100 0.42997 96 101 0.41155 96 105 -0.10974 9 Singlet-A 5.9479 208.45 0.0113 0.000 91 99 -0.11607 93 97 0.62479 94 97 0.26360 10 Singlet-A 6.0015 206.59 0.0343 0.000 93 97 -0.20348 93 98 0.14711 94 97 0.33529 94 98 0.37131 94 99 0.39536 PT68880.300S Wed Dec 1 18:41:55 2021 GINC-DEPAZ22 PAULAPLA 01-Dec-2021 0 Electronic spectrum oxpoconazole CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.777738 RMSD=3.283e-09 PG=C01 [X(C19H24Cl1N3O2)] 0 -4.6371578759 -1.0829649508 0.6765215132 0 3.4054601962 1.5473724587 0.5537611174 0 -0.0614326918 -0.5729821207 1.4653604748 0 1.8279647317 -0.0774403624 0.2782837319 0 0.3394613026 -1.775644978 -0.4402539597 0 -0.5093280113 -2.7462380014 -2.245653034 0 2.201683586 1.0862434021 1.1666701094 0 2.9802572917 -0.4377496586 -0.6323497894 0 4.0829525035 0.3963466581 0.0454461195 0 1.1693065443 2.212829135 1.1276396689 0 2.4855559548 0.6291773545 2.5998079773 0 3.3383730219 -1.9237093849 -0.6026697301 0 2.7814934471 0.0617589372 -2.0671051846 0 0.7941310604 2.72012396 -0.2701577265 0 0.6952762208 -0.7524815586 0.5143082665 0 -0.6136203904 3.3532009276 -0.3104583344 0 -1.6894376219 2.3153264979 -0.0838750666 0 0.1541905402 -3.1106850345 -0.1161926073 0 -0.0936612127 -1.6104375225 -1.7282796658 0 -1.9552432402 1.3570469499 -1.0698978784 0 -2.37368029 2.2183901667 1.1314590581 0 -0.3472919932 -3.6921709256 -1.2444307794 0 -2.8578568654 0.3200125766 -0.8526402127 0 -3.2851072135 1.1894278341 1.3717105822 0 -3.507470014 0.2473813142 0.3751965201 0 4.5637212702 -0.1629197572 0.8541355243 0 4.839285811 0.7300571149 -0.6625361689 0 1.5736209718 3.0300901954 1.7317446798 0 0.2839901575 1.8500848142 1.6495673909 0 1.575407706 0.2793174124 3.0833317937 0 2.8792173848 1.4800687528 3.1596942044 0 3.2211408276 -0.1760472515 2.6176795371 0 3.3238993149 -2.3111352506 0.4181462234 0 4.3499096321 -2.0390608165 -1.0016907797 0 2.667623489 -2.5204733179 -1.2204198199 0 2.5819615306 1.1337951556 -2.0874083107 0 3.7007692064 -0.1281489433 -2.6271911997 0 1.9725433688 -0.4608646076 -2.5731785848 0 1.5314385795 3.4487362866 -0.616771062 0 0.8104635659 1.8940380427 -0.9841488506 0 -0.7583950386 3.8230211255 -1.2881340483 0 -0.6909944588 4.141939468 0.4438232375 0 0.4169184828 -3.4979822512 0.8539357204 0 -0.1162212695 -0.6462741476 -2.2056178021 0 -1.4324431521 1.407012458 -2.0190830526 0 -2.1836161578 2.9457928568 1.9132027368 0 -0.5975946239 -4.7297914541 -1.3983012158 0 -3.03869807 -0.4244690059 -1.6175443856 0 -3.8000716597 1.1186764028 2.3215305594 Gaussian 16 1-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C19H24ClN3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/oxpoconazole/water/CONF4/opt- #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point oxpoconazole CONF4 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1349 A 1199 A 1199 1731 1349 96 96 2553.5455804493 49 49 49 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 -0.0692252580 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.462709 0.000000 4.671147 4.164885 0.000000 6.554959 2.281315 2.285724 0.000000 5.147206 4.629348 2.288773 2.369776 0.000000 5.323961 6.449603 4.323803 4.353812 2.218549 0.000000 7.191346 1.427367 2.822045 1.510979 3.773656 5.803572 0.000000 7.755931 2.351248 3.697371 1.512235 2.966592 4.484314 2.482983 0.000000 8.867184 1.429070 4.486834 2.315957 4.355132 6.017808 2.296143 1.539825 0.000000 6.691845 2.402614 3.064232 2.529935 4.365187 6.228103 1.528568 3.660966 3.600012 0.000000 7.573871 2.423967 3.036332 2.514202 4.430674 6.621273 1.530809 3.439463 3.021697 2.531352 0.000000 8.121101 3.659268 4.202367 2.542857 3.006954 4.263889 3.671845 1.528792 2.521332 4.980941 4.183347 0.000000 7.992138 3.076576 4.578585 2.535635 3.462112 4.329692 3.441373 1.532168 2.503721 4.175242 4.710586 2.529184 0.000000 6.697655 2.978796 3.819497 3.032485 4.521902 5.956736 2.591379 3.857784 4.039294 1.533604 3.933151 5.305556 3.774326 0.000000 5.345127 3.554713 1.228547 1.339542 1.443834 3.611582 2.464903 2.575853 3.607768 3.064955 3.076263 3.099254 3.417453 3.561481 0.000000 6.069806 4.490089 4.344348 4.251736 5.218263 6.399923 3.904733 5.233629 5.561246 2.558789 5.049242 6.599199 5.044422 1.544077 4.387491 0.000000 4.562416 5.191755 3.659625 4.269498 4.580337 5.628977 4.267942 5.448514 6.084381 3.106556 5.241739 6.596776 5.385257 2.523227 3.931428 1.511921 0.000000 5.262800 5.719886 2.997956 3.486790 1.386244 2.260018 4.842744 3.923985 5.268830 5.560340 5.176726 3.432869 4.557761 5.867841 2.500286 6.512227 5.730760 0.000000 5.167655 5.236728 3.358078 3.173172 1.368904 1.315483 4.573995 3.467742 4.961591 4.936469 5.513672 3.625465 3.343286 4.654896 2.527392 5.188283 4.545568 2.216077 0.000000 4.024463 5.604430 3.706625 4.264740 3.933939 4.506664 4.728172 5.269906 6.215042 3.914632 5.806654 6.245321 5.010875 3.171218 3.739662 2.522168 1.400426 5.031888 3.564396 0.000000 4.028554 5.846577 3.640019 4.863390 5.077769 6.287148 4.713486 6.231432 6.796129 3.542993 5.319194 7.265793 6.438764 3.500185 4.315721 2.542584 1.398078 6.028748 5.294952 2.400620 0.000000 5.375962 6.690998 4.141742 4.485162 2.188927 1.386900 5.928231 4.694516 6.164968 6.541851 6.440283 4.138048 4.955611 6.585558 3.580766 7.111997 6.264046 1.364746 2.152220 5.301940 6.684746 0.000000 2.733605 6.535558 3.740395 4.836722 3.845086 4.105845 5.501243 5.891206 6.999087 4.870555 6.369226 6.594698 5.774417 4.408723 3.955192 3.811927 2.436695 4.624335 3.483412 1.391888 2.788353 4.749111 0.000000 2.734063 6.749878 3.675178 5.379967 5.021192 6.023266 5.491590 6.776338 7.528364 4.576977 5.926437 7.580257 7.064045 4.656066 4.511053 3.827329 2.435680 5.703823 5.256854 2.785334 1.395415 6.269367 2.426141 0.000000 1.771105 7.036367 3.706296 5.346192 4.422270 4.981914 5.824479 6.601148 7.599042 5.128489 6.403985 7.248132 6.749100 5.003470 4.322286 4.300070 2.791485 4.992578 4.419298 2.393546 2.396307 5.303771 1.390991 1.389222 0.000000 9.248471 2.087317 4.683353 2.797012 4.703265 6.482133 2.690225 2.189184 1.094484 4.152233 2.827289 2.593095 3.429353 4.877067 3.927841 6.365866 6.791433 5.392107 5.518640 6.964848 7.339965 6.401378 7.630605 7.981280 8.095793 0.000000 9.740796 2.050180 5.499354 3.256570 5.155228 6.572561 3.229522 2.195603 1.088412 4.344202 4.024066 3.049393 2.579524 4.525219 4.555842 6.061273 6.743305 6.082755 5.563065 6.835546 7.580266 6.840708 7.710401 8.387785 8.424856 1.781470 0.000000 7.523596 2.634717 3.965664 3.440056 5.416255 7.316033 2.119508 4.426452 4.009608 1.093768 2.711004 5.753605 4.970031 2.170552 4.069581 3.009820 3.801962 6.568012 6.023794 4.806366 4.074357 7.598442 5.801858 5.208157 5.949889 4.461638 4.656963 0.000000 5.810964 3.322048 2.454486 2.824824 4.185253 6.076864 2.119951 4.208466 4.372491 1.089852 2.690811 5.351948 4.821751 2.168538 2.869028 2.628072 2.667525 5.267257 4.850535 3.557070 2.732636 6.284134 4.298065 3.640347 4.309043 4.795936 5.229819 1.749947 0.000000 6.800332 3.369834 2.454280 2.838900 4.262170 6.472881 2.171852 4.036592 3.940841 2.779949 1.088378 4.641980 5.294240 4.220642 2.905017 5.075275 4.983548 4.873288 5.432179 5.556646 4.813014 6.180536 5.928521 5.232834 5.759398 3.754319 4.988747 3.064889 2.488122 0.000000 8.320528 2.659389 3.966511 3.439984 5.478107 7.652561 2.141564 4.250628 3.510267 2.754992 1.091997 5.094302 5.416695 4.201096 4.092914 5.267874 5.664892 6.263563 6.502425 6.424686 5.679066 7.520555 7.096378 6.424971 7.075502 3.294323 4.360485 2.479151 3.025326 1.774135 0.000000 8.145149 2.695164 3.501526 2.724598 4.495970 6.646374 2.176718 3.269435 2.772497 3.483816 1.090775 3.665885 4.711374 4.755816 3.337130 5.977874 6.133443 5.048994 5.650907 6.537856 6.264520 6.325562 7.017365 6.763743 7.105084 2.216480 3.768187 3.711943 3.697203 1.769923 1.775785 0.000000 8.059379 3.861752 3.946936 2.691983 3.151265 4.688152 3.655385 2.175133 2.836464 5.060821 3.756049 1.091959 3.478693 5.673364 3.057500 6.936831 6.840301 3.312379 4.096076 6.598423 7.313537 4.260172 6.837540 7.539376 7.294893 2.518348 3.565546 5.772149 5.298415 4.107418 4.699687 3.067101 0.000000 9.192274 4.021681 5.262668 3.441874 4.058115 5.065544 4.368546 2.139289 2.664389 5.720914 4.854493 1.093494 2.829926 5.985695 4.160515 7.361448 7.501786 4.420016 4.522938 7.161924 8.239107 4.985519 7.585469 8.622625 8.298316 2.647586 2.832407 6.393414 6.219833 5.455286 5.644850 4.224308 1.772755 0.000000 7.682750 4.498832 4.295799 2.986561 2.565885 3.345907 4.350138 2.186619 3.480433 5.492039 4.954552 1.089792 2.719883 5.645957 3.166264 6.789303 6.607623 2.808026 2.951403 6.035621 7.307729 3.234682 6.223709 7.477801 6.952610 3.668382 3.948835 6.381291 5.746330 5.249194 5.935866 4.531415 1.777475 1.763430 0.000000 8.041705 2.797315 4.745818 2.762626 4.025763 4.963443 3.276568 2.178437 2.710327 3.673750 4.715287 3.482089 1.090636 3.002528 3.726466 4.277272 4.863642 5.272132 3.849512 4.655255 6.007981 5.707984 5.637244 6.811101 6.628071 3.776443 2.699774 4.381622 4.445079 5.336650 5.266911 4.925656 4.323866 3.790968 3.756685 0.000000 9.019269 3.607359 5.576829 3.457131 4.335358 4.972412 4.256218 2.143451 2.750300 5.097768 5.419576 2.730212 1.093082 4.702851 4.392243 6.008411 6.441534 5.270565 4.171681 6.051566 7.518819 5.567861 6.809218 8.156574 7.817549 3.586855 2.427469 5.787880 5.820520 6.106821 6.062125 5.266973 3.765839 2.591374 2.961353 1.770762 0.000000 7.391597 3.982966 4.523210 2.880756 2.990815 3.389674 4.053704 2.186970 3.470711 4.635718 5.311418 2.808614 1.087955 4.100152 3.353957 5.133736 5.226277 4.045335 2.510891 4.581721 6.308122 4.193870 5.186790 6.777057 6.262992 4.306908 3.645142 5.556822 5.101302 5.718540 6.120058 5.346506 3.767982 3.257629 2.560289 1.774909 1.760790 0.000000 7.762764 2.915011 4.800701 3.650065 5.361542 6.722774 3.035006 4.147781 4.033093 2.168312 4.382537 5.668190 3.890723 1.092995 4.430433 2.168924 3.455812 6.721116 5.428779 4.091141 4.451967 7.410543 5.395411 5.679582 6.051717 4.939875 4.281958 2.385911 3.041070 4.872157 4.466973 5.143522 6.120465 6.181251 6.106289 2.936890 4.641324 4.393983 0.000000 6.426270 3.036339 3.584200 2.552601 3.739551 4.986522 2.685898 3.204528 3.743305 2.165652 4.153379 4.594676 2.900862 1.092002 3.043470 2.147331 2.690257 5.121650 3.694932 2.818660 3.836636 5.710856 3.993924 4.777054 4.817037 4.658037 4.205912 3.041234 2.686181 4.442619 4.650005 4.803102 5.095809 5.291243 4.795078 2.221116 3.891362 3.069367 1.752672 0.000000 6.555408 5.090073 5.233769 4.935233 5.767950 6.643346 4.719966 5.706290 6.079406 3.484927 5.986648 7.090718 5.223476 2.159397 5.128078 1.094322 2.142481 7.091018 5.491637 2.749746 3.322411 7.526555 4.107124 4.516067 4.807211 6.985840 6.425872 3.897012 3.689056 6.092141 6.205226 6.861824 7.563359 7.780799 7.209862 4.362196 6.106469 5.240328 2.415400 2.504935 0.000000 6.551792 4.850238 4.865221 4.916882 6.071346 7.396842 4.269353 5.967394 6.081015 2.765826 5.203676 7.356837 5.916993 2.176448 5.087443 1.094091 2.147526 7.323149 6.177757 3.412521 2.646567 8.021323 4.580746 4.038282 4.806748 6.805307 6.591583 2.832567 2.767131 5.198407 5.216121 6.218960 7.600145 8.105861 7.644460 5.115497 6.852180 6.114126 2.558241 3.057211 1.762364 0.000000 5.604237 5.871720 3.026266 3.744667 2.155776 3.321220 4.929332 4.259668 5.409183 5.766660 4.935664 3.624215 5.176432 6.330144 2.780396 7.025421 6.253862 1.077114 3.239036 5.735817 6.367211 2.241622 5.311651 5.995406 5.445894 5.321524 6.303438 6.687618 5.408560 4.536551 6.013354 4.691450 3.170025 4.586962 3.213121 5.898498 5.853007 4.836235 7.187630 5.710282 7.717961 7.730722 0.000000 5.379247 4.982820 3.672119 3.205183 2.144676 2.136816 4.443718 3.479488 4.877234 4.575769 5.611429 4.016902 2.986176 3.988406 2.840388 4.453632 3.968360 3.242243 1.076091 2.947059 4.943532 3.202306 3.206372 5.119465 4.354284 5.612271 5.369585 5.645710 4.610253 5.629504 6.502350 5.884156 4.635766 4.830696 3.497575 3.234627 3.874996 2.128947 4.691303 2.967140 4.607468 5.502444 4.216319 0.000000 4.872009 5.481290 4.235728 4.255791 3.970095 4.260630 4.843428 4.979769 5.975225 4.161767 6.106546 5.988374 4.423717 3.120999 3.950782 2.716159 2.153163 5.152474 3.313896 1.084790 3.386765 5.270608 2.138682 3.870037 3.373878 6.831842 6.452370 5.073412 4.074488 6.029386 6.739101 6.757329 6.510569 6.807798 5.733546 4.024271 5.392252 3.922999 3.862604 2.517720 2.612609 3.754395 5.977738 2.446062 0.000000 4.876488 5.919581 4.133522 5.282583 5.847790 7.245587 4.821420 6.677858 7.018410 3.520857 5.257309 7.780362 6.986617 3.699320 4.891029 2.752369 2.151748 6.801817 6.195768 3.387500 1.084602 7.576628 3.872881 2.142735 3.376311 7.504151 7.801607 3.762561 2.712777 4.754950 5.416121 6.281208 7.759073 8.719652 7.951992 6.480660 8.043027 7.000471 4.522759 4.297133 3.612387 2.412004 7.029016 5.843094 4.288937 0.000000 5.824286 7.696608 5.076130 5.508053 3.243903 2.158768 6.945596 5.639976 7.090079 7.596203 7.362693 4.898874 5.901228 7.662300 4.598759 8.155883 7.249381 2.197837 3.176980 6.245051 7.604696 1.078417 5.559411 7.066318 6.031991 7.250446 7.740217 8.644485 7.304893 7.063862 8.451385 7.172686 4.952524 5.645806 3.946439 6.705676 6.415701 5.119539 8.487160 6.784487 8.555033 9.061443 2.760283 4.190298 6.224364 8.508591 0.000000 2.872530 7.080247 4.288411 5.234405 3.824088 3.490393 6.123373 6.099066 7.359156 5.674388 7.029482 6.629082 5.857743 5.137557 4.312186 4.675496 3.417473 4.434451 3.176795 2.155827 3.870914 4.249795 1.082606 3.406028 2.154564 7.998399 8.019202 6.665223 5.185352 6.624464 7.840344 7.562038 6.941627 7.587998 6.092048 5.851562 6.821115 5.101676 6.073666 4.537919 4.832128 5.532905 5.243661 2.989297 2.468929 4.955402 4.954075 0.000000 2.872976 7.431587 4.191916 6.105763 5.756760 6.828303 6.111941 7.557826 8.236771 5.226592 6.310797 8.292433 7.980864 5.512548 5.193788 4.698291 3.416537 6.282212 6.130783 3.868074 2.158757 6.912454 3.406023 1.082752 2.152437 8.587710 9.148452 5.733927 4.203100 5.493691 6.741367 7.145729 8.132493 9.350791 8.223132 7.756888 9.072322 7.731508 6.518266 5.725883 5.440125 4.725703 6.422646 6.097612 4.952750 2.473462 7.635285 4.298523 0.000000 C19H24ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2983132 0.1809008 0.1376748 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= 1199 RedAO= T EigKep= 1.11D-06 NBF= 1199 NBsUse= 1197 1.00D-06 EigRej= 7.90D-07 NBFU= 1197 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= 1335 1332 1335 1335 1335 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.78405174141 -1513.85192751222 -0.067875770813 -1513.85187997105 0.000047541177 -1513.85224507328 -0.000365102238 -1513.85228858623 -0.000043512944 -1513.85229309168 -0.000004505448 -1513.85229364865 -0.000000556973 -1513.85229368532 -0.000000036669 -1513.85229369134 -0.000000006022 -1513.85229369171 -0.000000000367 -1513.85229369170 0.000000000003 -1513.85229369180 -0.000000000094 -1513.85229369 12 1.507791427948e+03 -8.652498416930e+03 3.077368562777e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243048365 LenY= 4241227215 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. PT71483.400S Wed Dec 1 19:31:39 2021 GINC-DEPAZ22 PAULAPLA 01-Dec-2021 0 Single Point oxpoconazole CONF4water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.8522937 RMSD=2.862e-09 Dipole=3.39827,1.2199638,0.0080914 Quadrupole=-1.0730227,2.5625758,-1.4895532,-11.0041753,-2.397576,-5.1859937 PG=C01 [X(C19H24Cl1N3O2)] 0 -4.6371578759 -1.0829649508 0.6765215132 0 3.4054601962 1.5473724587 0.5537611174 0 -0.0614326918 -0.5729821207 1.4653604748 0 1.8279647317 -0.0774403624 0.2782837319 0 0.3394613026 -1.775644978 -0.4402539597 0 -0.5093280113 -2.7462380014 -2.245653034 0 2.201683586 1.0862434021 1.1666701094 0 2.9802572917 -0.4377496586 -0.6323497894 0 4.0829525035 0.3963466581 0.0454461195 0 1.1693065443 2.212829135 1.1276396689 0 2.4855559548 0.6291773545 2.5998079773 0 3.3383730219 -1.9237093849 -0.6026697301 0 2.7814934471 0.0617589372 -2.0671051846 0 0.7941310604 2.72012396 -0.2701577265 0 0.6952762208 -0.7524815586 0.5143082665 0 -0.6136203904 3.3532009276 -0.3104583344 0 -1.6894376219 2.3153264979 -0.0838750666 0 0.1541905402 -3.1106850345 -0.1161926073 0 -0.0936612127 -1.6104375225 -1.7282796658 0 -1.9552432402 1.3570469499 -1.0698978784 0 -2.37368029 2.2183901667 1.1314590581 0 -0.3472919932 -3.6921709256 -1.2444307794 0 -2.8578568654 0.3200125766 -0.8526402127 0 -3.2851072135 1.1894278341 1.3717105822 0 -3.507470014 0.2473813142 0.3751965201 0 4.5637212702 -0.1629197572 0.8541355243 0 4.839285811 0.7300571149 -0.6625361689 0 1.5736209718 3.0300901954 1.7317446798 0 0.2839901575 1.8500848142 1.6495673909 0 1.575407706 0.2793174124 3.0833317937 0 2.8792173848 1.4800687528 3.1596942044 0 3.2211408276 -0.1760472515 2.6176795371 0 3.3238993149 -2.3111352506 0.4181462234 0 4.3499096321 -2.0390608165 -1.0016907797 0 2.667623489 -2.5204733179 -1.2204198199 0 2.5819615306 1.1337951556 -2.0874083107 0 3.7007692064 -0.1281489433 -2.6271911997 0 1.9725433688 -0.4608646076 -2.5731785848 0 1.5314385795 3.4487362866 -0.616771062 0 0.8104635659 1.8940380427 -0.9841488506 0 -0.7583950386 3.8230211255 -1.2881340483 0 -0.6909944588 4.141939468 0.4438232375 0 0.4169184828 -3.4979822512 0.8539357204 0 -0.1162212695 -0.6462741476 -2.2056178021 0 -1.4324431521 1.407012458 -2.0190830526 0 -2.1836161578 2.9457928568 1.9132027368 0 -0.5975946239 -4.7297914541 -1.3983012158 0 -3.03869807 -0.4244690059 -1.6175443856 0 -3.8000716597 1.1186764028 2.3215305594