Gaussian 16 GINC-DEPAZ19 PAULAPLA Optimization oxpoconazole CONF314 water EM64L-G16RevC.01 2-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-2927478/Gau-12948.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2927478/" chk=/home/paulapla/almacen/ADAMA/censo_results/oxpoconazole/water/CONF314/opt-b #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 CONF314 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 1.7348 1.4086 1.4087 1.2149 1.4979 1.4836 1.3334 1.4322 1.3742 1.3571 1.3027 1.3701 1.5329 1.5198 1.5266 1.5272 1.5207 1.0894 1.0967 1.5237 1.0903 1.0939 1.0873 1.0897 1.0899 1.0874 1.0908 1.0907 1.0904 1.0913 1.0873 1.5297 1.0932 1.0924 1.5012 1.0929 1.0929 1.3924 1.3927 1.36 1.0767 1.0788 1.3873 1.0833 1.3869 1.0834 1.078 1.3855 1.0815 1.3858 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 24 107.6497 110.4188 128.5234 120.2694 127.0251 124.9906 107.0709 105.5186 101.4421 110.5213 106.6159 110.9927 113.9973 112.5828 99.269 111.6006 113.1948 109.984 110.4778 111.6612 104.0205 108.987 111.6945 112.4424 111.5646 108.1201 113.8191 108.8841 109.7576 108.569 109.4165 106.0989 112.7315 108.979 111.4219 106.8035 109.1197 107.5519 112.0951 111.4331 109.3395 108.3889 107.6344 107.7862 111.4294 108.8876 112.6362 107.5538 108.6679 107.4659 111.1439 110.4506 110.4513 108.8043 109.148 106.7229 125.6536 117.9208 116.4194 111.7524 109.3884 109.2905 109.7811 109.7688 106.7282 120.9866 120.8131 118.1575 105.1494 122.7309 132.0691 111.6658 122.2152 126.1092 121.3789 119.7517 118.8691 121.3898 119.7369 118.8728 110.5678 121.9859 127.445 119.0552 120.2528 120.6918 119.0455 120.2596 120.6947 119.5127 119.5143 120.9728 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34.5769 -83.2007 154.1425 -43.8977 -164.0323 76.5704 -12.4569 104.9791 -126.6277 157.2341 -85.33 43.0633 -11.8149 104.101 -128.9168 177.5145 -66.5696 60.4126 -165.8577 15.0674 2.945 -176.1299 -100.1634 78.9859 67.46 -113.3907 170.7147 -6.9848 1.2993 -176.4002 -171.4581 9.6169 -1.77 179.305 1.4417 -179.684 -0.576 179.0399 -57.0716 -178.3302 65.931 -168.8185 69.9228 -45.8159 62.0302 -59.2285 -174.9672 165.0254 46.6309 -71.8917 -83.9079 157.6976 39.175 43.6714 -74.7231 166.7543 32.2262 149.9986 -88.3292 -84.9193 32.8531 154.5253 151.3655 -90.8621 30.81 65.6823 -55.9946 -175.0439 174.8491 53.1722 -65.8771 -62.128 176.1952 57.1459 46.4031 164.8745 -76.0236 -63.9052 54.5662 173.6681 173.3534 -68.1752 50.9267 179.2943 -59.837 57.9909 -59.2716 61.597 179.425 56.1055 176.9742 -65.1979 179.8884 58.1056 -58.4115 58.0559 -63.7269 179.756 -58.0481 -179.8309 63.652 -90.9088 86.6668 30.6475 -151.7769 147.6673 -34.7571 177.8326 -2.3941 0.1943 179.9676 -177.8189 2.4578 -0.1763 -179.8996 -0.4695 179.9408 176.9233 -2.6664 -0.1153 179.7205 -179.8905 -0.0548 0.0797 -179.7387 179.8054 -0.013 179.8397 0.0133 0.0047 -179.8217 -179.8223 0.0041 -0.0047 179.8216 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2335.2276292816 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= 1.25D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 6.64D-07 NBFU= 701 Berny optimization. local minimum Step number 18 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00117 0.00205 0.00302 0.00403 0.00423 0.00438 0.00509 0.00532 0.00830 0.01125 0.01579 0.01618 0.01746 0.02199 0.02221 0.02227 0.02247 0.02264 0.02269 0.02274 0.02278 0.02366 0.02472 0.02516 0.02753 0.03545 0.03701 0.03974 0.04323 0.04355 0.04664 0.04847 0.04870 0.04933 0.05341 0.05471 0.05482 0.05544 0.05556 0.05604 0.05792 0.05808 0.05893 0.06036 0.06300 0.07771 0.08190 0.08343 0.08773 0.09272 0.09537 0.10472 0.11180 0.12082 0.12346 0.12799 0.13505 0.15279 0.15758 0.15926 0.15976 0.15993 0.15998 0.15999 0.16000 0.16001 0.16005 0.16006 0.16020 0.16029 0.16044 0.16064 0.16321 0.17557 0.18419 0.19360 0.20783 0.21997 0.22138 0.22546 0.23115 0.23227 0.23455 0.23902 0.24662 0.24999 0.25404 0.25938 0.26387 0.26975 0.29173 0.29707 0.29784 0.30101 0.30379 0.30646 0.31392 0.31535 0.32884 0.33609 0.34140 0.34433 0.34476 0.34489 0.34543 0.34653 0.34690 0.34726 0.34748 0.34795 0.34855 0.34879 0.35004 0.35083 0.35360 0.35409 0.35564 0.35589 0.35620 0.35811 0.35842 0.36178 0.36332 0.36645 0.40447 0.40802 0.41584 0.43137 0.43220 0.45109 0.47052 0.47393 0.47764 0.48041 0.49321 0.50748 0.54511 0.56655 0.64026 0.73026 0.96457 -9.25430171e-10 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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1.88079 1.92968 1.88539 1.91625 1.89675 1.94520 1.92781 1.90178 1.90117 1.89297 1.89391 1.93202 1.89551 1.94959 1.89077 1.90425 1.89033 1.94535 1.92627 1.91801 1.89936 1.90510 1.86795 2.19173 2.05333 2.03803 1.95296 1.90446 1.90445 1.91433 1.91429 1.87152 2.10887 2.10946 2.06392 1.83797 2.12935 2.31535 1.94655 2.12614 2.21035 2.11837 2.08699 2.07783 2.11828 2.08718 2.07772 1.92883 2.12652 2.22780 2.07237 2.10650 2.10431 2.07242 2.10670 2.10406 2.08115 2.08102 2.12101 0.64235 -1.38727 2.73677 -0.74584 -2.83733 1.35635 -0.30641 1.73574 -2.29250 2.74395 -1.49709 0.75785 -0.10921 1.91423 -2.16511 3.11444 -1.14530 1.05855 -3.03865 0.08734 0.00357 3.12956 -1.74774 1.40818 1.24937 -1.87789 3.03276 -0.07831 0.01600 -3.09508 -3.04315 0.11595 -0.02045 3.13865 0.01572 3.13877 -0.00512 3.12789 -1.01226 -3.13958 1.12617 -2.94496 1.21091 -0.80653 1.07224 -1.05508 -3.07252 2.89763 0.82721 -1.24342 -1.45349 2.75927 0.68864 0.76873 -1.30169 2.91086 0.49266 2.53481 -1.59933 -1.53317 0.50898 2.65802 2.57086 -1.67018 0.47887 1.09811 -1.01785 -3.09674 3.00873 0.89277 -1.18612 -1.10919 3.05804 0.97915 0.84959 2.92328 -1.27621 -1.09124 0.98245 3.06615 3.03451 -1.17499 0.90871 3.10354 -1.06693 0.98919 -1.06528 1.04744 3.10356 0.97241 3.08513 -1.14194 -3.14082 1.02061 -1.01912 1.01401 -1.10774 3.13571 -1.01895 -3.14071 1.10274 -1.53760 1.55677 0.57846 -2.61035 2.62956 -0.55925 3.09712 -0.04644 0.00154 3.14116 -3.09705 0.04672 -0.00149 -3.14090 -0.00695 -3.13933 3.09945 -0.03293 -0.00181 3.13761 -3.14145 -0.00202 0.00172 -3.13764 3.14114 0.00178 3.14097 0.00205 0.00154 -3.13738 -3.14092 -0.00200 -0.00156 3.13736 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000878 0.000140 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.065283e-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 1.7714 1.4292 1.4288 1.2293 1.5152 1.5058 1.3364 1.4488 1.3848 1.3666 1.3161 1.3852 1.5389 1.522 1.5377 1.5338 1.5281 1.0886 1.0943 1.5298 1.0903 1.0932 1.0887 1.0908 1.0902 1.0893 1.0925 1.0928 1.0924 1.0935 1.0892 1.5392 1.0942 1.094 1.509 1.0946 1.0946 1.3997 1.3996 1.3667 1.0762 1.0785 1.3941 1.0849 1.3942 1.0849 1.0784 1.3906 1.0828 1.3905 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 24 107.4956 110.1878 129.1505 120.4603 128.0948 124.3035 107.1953 105.4421 101.0382 110.7657 106.2524 109.7901 114.6816 113.5139 100.0607 110.2674 112.6246 110.088 110.8912 112.2716 104.6093 108.1199 110.778 112.2773 111.6532 109.2802 113.7467 108.169 108.8509 109.5023 109.6097 106.7161 111.9164 107.7608 110.5629 108.0244 109.7929 108.6758 111.4514 110.4558 108.964 108.9287 108.4594 108.5129 110.6964 108.6046 111.7034 108.3334 109.1051 108.3075 111.4595 110.3672 109.8941 108.8255 109.1544 107.0256 125.5765 117.6474 116.7704 111.8968 109.1172 109.117 109.6829 109.6801 107.2299 120.8303 120.8625 118.2538 105.3083 122.0027 132.6594 111.529 121.8188 126.6435 121.3734 119.5757 119.0508 121.3688 119.5865 119.0446 110.5133 121.841 127.6436 118.7381 120.6934 120.5684 118.7405 120.7053 120.5541 119.2411 119.2335 121.5253 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 36.8033 -79.4852 156.8047 -42.7312 -162.5654 77.7157 -17.557 99.4498 -131.3518 157.2156 -85.7776 43.4208 -6.2549 109.6808 -124.0493 178.4467 -65.6175 60.6524 -174.1025 5.004 0.2042 179.3107 -100.1393 80.681 71.5853 -107.5944 173.7663 -4.4846 0.9159 -177.3351 -174.3621 6.6412 -1.1718 179.8314 0.9015 179.839 -0.2944 179.2143 -58.0004 -179.8873 64.5227 -168.7361 69.377 -46.213 61.4322 -60.4546 -176.0446 166.0225 47.3966 -71.2417 -83.2787 158.0954 39.457 44.0448 -74.5811 166.7805 28.2245 145.2317 -91.6377 -87.8465 29.1607 152.2914 147.2966 -95.6961 27.4345 62.9176 -58.318 -177.4296 172.3884 51.1529 -67.9587 -63.5504 175.2141 56.1025 48.68 167.4935 -73.1194 -62.5214 56.2922 175.6793 173.8652 -67.3213 52.0658 177.8175 -61.1329 56.674 -61.0374 60.0122 177.8191 55.7129 176.7625 -65.4306 -179.9531 58.479 -58.389 58.1014 -63.4665 179.6656 -58.3793 -179.9471 63.1849 -88.1093 89.1862 33.1323 -149.5722 150.6514 -32.0531 177.4525 -2.6602 0.088 179.9753 -177.4491 2.6759 -0.0855 -179.9605 -0.3972 -179.8701 177.5858 -1.8871 -0.1036 179.7722 -179.9915 -0.1157 0.0986 -179.7731 179.9743 0.1026 179.9641 0.1171 0.0881 -179.7589 -179.9616 -0.1146 -0.0897 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0598143598 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 9.032195 0.000000 12.653454 4.436268 0.000000 10.537579 2.250551 2.267709 0.000000 11.155678 4.214028 2.270885 2.351309 0.000000 11.604199 5.945738 4.136938 4.448261 2.200945 0.000000 9.137623 1.408623 3.665922 1.497875 2.923418 4.611742 0.000000 11.056979 2.314539 2.805446 1.483597 3.735859 5.869006 2.448526 0.000000 9.834579 1.408721 4.222440 2.293736 4.606454 6.619094 2.274206 1.526617 0.000000 8.206610 2.418265 4.484199 2.497733 3.366737 4.866489 1.532926 3.404034 3.006411 0.000000 9.156050 2.349106 4.196416 2.530810 2.994415 4.035363 1.519783 3.619382 3.549062 2.539470 0.000000 12.072938 3.048228 3.063697 2.490274 4.398729 6.351158 3.399191 1.527167 2.501268 4.671894 4.111737 0.000000 11.794556 3.615965 3.029289 2.508165 4.346381 6.544085 3.629928 1.520732 2.503511 4.133191 4.939907 2.521775 0.000000 6.708229 2.943569 5.952112 3.864154 4.684568 5.824508 2.560844 4.600541 3.779498 1.523661 3.088767 5.760670 5.412829 0.000000 11.470346 3.528605 1.214930 1.333392 1.432234 3.567106 2.551368 2.444033 3.582030 3.342688 3.095334 3.070672 3.046089 4.785490 0.000000 6.020623 4.352353 6.926165 5.007210 5.552996 6.521582 3.906900 5.730288 4.939885 2.518538 4.490812 7.037413 6.252465 1.529712 5.796293 0.000000 4.520035 5.294769 8.327527 6.318479 6.895082 7.672104 5.069226 6.969915 5.990154 3.856534 5.433226 8.189549 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3.021674 3.864740 2.161165 3.688138 3.816659 3.490352 1.090213 3.849469 5.081594 4.152566 3.083269 5.603501 6.541019 3.963316 2.995676 6.931702 7.342763 4.360389 8.007522 8.369474 8.650967 4.382764 4.590141 3.708593 4.289429 1.782599 1.772046 0.000000 13.019039 3.981677 2.472479 2.782195 4.154241 5.967743 4.020624 2.182050 3.474085 5.214059 4.667625 1.089325 2.838520 6.478720 2.849004 7.679919 8.941393 5.388856 4.664503 9.806528 9.448205 6.328888 11.008127 10.686979 11.391840 3.660125 4.310440 5.564270 5.124598 5.293672 5.460112 4.148138 0.000000 11.874996 2.833282 3.624367 2.732170 4.476951 6.139434 3.326992 2.172000 2.692768 4.733592 3.784905 1.092543 3.486596 5.688517 3.383547 7.063555 8.130828 5.701680 4.875964 8.955435 8.541018 6.561637 10.036919 9.665245 10.342928 2.641944 3.758411 5.317951 4.841131 4.671440 4.306308 3.215162 1.775505 0.000000 12.593268 3.698559 3.954840 3.433845 5.433038 7.368741 4.311598 2.153187 2.806375 5.409228 5.197756 1.092788 2.743909 6.444438 4.070438 7.623768 8.752580 6.549429 6.089565 9.765942 8.999989 7.605810 10.867912 10.178121 11.036544 2.503774 3.615706 6.050758 5.147242 6.040754 5.729941 4.825654 1.770495 1.773702 0.000000 11.085749 3.786683 3.412261 2.705123 4.382163 6.579435 3.567299 2.169814 2.795885 3.515666 5.011440 3.488610 1.092361 4.783686 3.248223 5.330147 6.714976 4.749143 5.658050 7.830858 7.121279 6.104272 9.097329 8.488013 9.367058 3.560812 2.463727 3.877571 2.680605 5.399904 5.681286 5.337102 3.802099 4.319052 3.771786 0.000000 11.960816 4.056805 4.011353 3.442667 5.474215 7.680368 4.366326 2.144076 2.714287 4.741570 5.745193 2.827986 1.093547 5.861226 4.105598 6.597550 7.846005 6.152144 6.575239 9.028465 8.038695 7.451956 10.203669 9.330252 10.318442 2.931485 2.680493 5.319989 4.002276 6.376924 6.328229 5.828530 3.272451 3.783193 2.589643 1.772167 0.000000 12.643739 4.464622 2.508721 2.905152 4.329871 6.487995 4.254895 2.179954 3.483303 4.714291 5.457855 2.753844 1.089162 6.113370 2.969910 6.875322 8.278532 5.045146 5.400435 9.310273 8.746172 6.297384 10.594885 10.097782 10.929676 4.008700 3.654352 4.958072 4.142175 5.872190 6.285430 5.438946 2.615529 3.785568 3.002650 1.777173 1.769287 0.000000 6.574690 3.353098 6.282402 4.265182 4.794724 5.618971 2.836160 5.157979 4.433128 2.168555 2.794739 6.228455 6.052320 1.094164 5.070891 2.157136 2.743660 4.624828 5.407074 3.109315 3.739396 5.151482 4.262443 4.746324 4.941345 5.203808 4.333977 2.495665 3.067388 2.808056 2.360158 3.855693 6.851922 5.951678 6.959088 5.635368 6.686999 6.802378 0.000000 6.582512 2.632000 6.343434 4.119003 5.446168 6.774840 2.794566 4.499160 3.380373 2.162427 3.431678 5.637426 5.285250 1.093983 5.244149 2.161236 2.750855 5.493004 6.277597 3.734158 3.131486 6.326266 4.744128 4.281083 4.949283 4.000746 3.061124 3.059779 2.527033 3.893142 3.017830 4.353197 6.453398 5.463905 6.136660 4.888521 5.674938 6.217961 1.759248 0.000000 6.535991 4.961025 6.817228 5.175614 5.416156 6.325805 4.209555 6.030337 5.513316 2.756033 4.686196 7.416222 6.354332 2.161242 5.748165 1.094637 2.141965 4.691569 6.331546 2.676981 3.373205 5.345094 4.050749 4.545775 4.792952 6.439443 4.980951 2.548875 3.045503 4.390675 4.658956 5.760708 7.925248 7.476527 8.093101 5.559012 7.013202 7.034610 2.500245 3.060685 0.000000 6.535800 4.508618 6.880394 5.061750 6.007250 7.378159 4.186512 5.482615 4.712069 2.755285 5.096592 6.932686 5.633491 2.161182 5.908249 1.094559 2.141871 5.555672 7.096221 3.376360 2.672766 6.491058 4.548016 4.047976 4.792799 5.515780 3.926259 3.108167 2.504093 5.157678 5.027733 6.110175 7.589418 7.099607 7.402667 4.804828 6.059952 6.476791 3.057775 2.503117 1.762409 0.000000 10.519005 4.978283 3.585565 3.363869 2.157673 3.320327 3.615928 4.629847 5.260594 3.144554 4.030917 5.725440 4.770688 4.344731 2.859182 4.696248 6.100495 1.076182 3.237793 6.540412 7.220395 2.240417 7.923343 8.498972 8.786070 6.330067 5.213957 2.196861 3.382415 3.445356 4.880684 4.587019 5.653590 6.021557 6.640317 4.237309 5.820265 4.808638 4.551198 5.244695 4.113524 4.875749 0.000000 12.442272 5.040225 3.159423 3.589601 2.141284 2.142388 4.075227 4.754495 5.663638 5.093989 3.432109 4.679922 5.700490 6.184372 2.768638 7.356041 8.522367 3.242259 1.078543 8.811070 9.531349 3.203907 10.014633 10.660172 10.860420 6.334988 6.379275 4.765476 5.714198 3.191576 4.385076 2.838122 4.264831 4.425110 5.749229 6.001735 6.648135 5.508401 5.943776 6.690865 7.147072 7.786288 4.216379 0.000000 4.876898 6.280083 8.702197 6.945225 6.944653 7.242074 5.676484 7.897234 7.191333 4.576058 5.566497 9.106168 8.511284 3.420028 7.527894 2.731802 2.152943 6.242731 7.495149 1.084930 3.388919 6.445321 2.142308 3.873149 3.377129 7.977572 6.822844 4.429305 5.188107 5.179479 5.140509 6.616293 9.669713 8.910203 9.825093 7.841280 9.149481 9.224612 2.984586 4.061644 2.481241 3.703643 5.967250 8.242210 0.000000 4.876769 5.413714 8.835196 6.755252 8.054082 9.369606 5.656168 6.875477 5.659685 4.588600 6.408579 8.148614 7.181267 3.437779 7.837960 2.732584 2.152986 7.786695 9.024971 3.389001 1.084927 8.642267 3.873216 2.142356 3.377121 6.089389 4.885049 5.235031 4.436316 6.702314 5.954469 7.365994 9.010505 8.151673 8.418499 6.522565 7.317973 8.179854 4.076232 3.018368 3.698582 2.473467 7.233267 9.567205 4.290311 0.000000 11.174611 6.732115 5.299306 5.352309 3.242096 2.158203 5.313615 6.818671 7.414730 5.094164 4.891871 7.596911 7.270588 5.860034 4.629332 6.225600 7.303868 2.198017 3.175500 7.218403 8.629264 1.078425 8.453357 9.697690 9.599814 8.424272 7.561852 4.084280 5.730095 3.881511 5.608476 5.278620 7.390480 7.610364 8.640645 6.898279 8.347300 7.208639 5.544485 6.858407 5.435951 6.776596 2.755466 4.193566 6.328805 8.943319 0.000000 2.872835 8.040116 11.023056 9.116085 9.292599 9.480548 7.727995 9.928575 8.988980 6.751485 7.519315 11.065889 10.610425 5.364112 9.825331 4.686839 3.417390 8.672613 9.747737 2.157995 3.871082 8.795669 1.082775 3.406521 2.153549 9.599561 8.601447 6.791937 7.311790 7.267243 6.841951 8.505512 11.740565 10.760857 11.695442 9.972231 11.121806 11.418879 4.901004 5.626588 4.751302 5.490834 8.435646 10.403894 2.473683 4.955973 8.634281 0.000000 2.872315 7.381918 11.128638 8.971971 10.150145 11.193340 7.713072 9.135356 7.815458 6.760072 8.163501 10.290797 9.574553 5.375489 10.065389 4.687392 3.417457 9.844707 10.969964 3.871008 2.158236 10.515470 3.406437 1.082772 2.153317 8.095671 7.159263 7.343931 6.798116 8.422651 7.473900 9.101945 11.202861 10.140468 10.539147 8.970506 9.668449 10.591281 5.634013 4.925222 5.487576 4.747347 9.375843 11.484059 4.955903 2.473902 10.703170 4.298447 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3805061 0.0805358 0.0710904 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= 713 713 713 713 713 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 2316.3481636262 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 -0.0593221541 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 2322.3354487709 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 -0.0598612415 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 2319.3763091240 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 -0.0596819979 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 2317.8846636543 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 -0.0595303936 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 2319.1186531139 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 -0.0596245382 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 2319.4566165939 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 -0.0596706536 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 2319.7599075469 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 -0.0597204268 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 2319.7230344292 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 -0.0597316772 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 2319.7891848946 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 -0.0597508913 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 2319.8907541746 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 -0.0597599673 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 2319.9977215925 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 -0.0597638809 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 2320.0027427490 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 -0.0597554962 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 2319.9415477938 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 -0.0597501388 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 2319.9645153415 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 -0.0597540429 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 2319.9617847854 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 -0.0597520531 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 2319.9558327277 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 -0.0597515864 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 2319.9568670070 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 -0.0597517127 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= 1.36D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 6.45D-07 NBFU= 701 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 713 713 713 713 713 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.04012369976 -1513.31196577445 -0.271842074694 -1513.68995739062 -0.377991616169 -1513.36113711040 0.328820280218 -1513.73784757598 -0.376710465580 -1513.76682083354 -0.028973257557 -1513.76716168960 -0.000340856055 -1513.76716926637 -0.000007576779 -1513.76717154778 -0.000002281402 -1513.76717165401 -0.000000106233 -1513.76717166619 -0.000000012181 -1513.76717166744 -0.000000001253 -1513.76717166755 -0.000000000109 -1513.76717166748 0.000000000076 -1513.76717166768 -0.000000000204 -1513.76717166757 0.000000000112 -1513.76717167 16 1.508743592442e+03 -8.214472698224e+03 2.856782472119e+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. 5.81272343e-01 -2.20487375e+00 -1.04313142e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 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 -0.012039982 0.007829267 0.006037182 -0.003787952 0.009336491 0.012310155 0.019445598 -0.005817440 -0.006352308 0.002036374 -0.004316575 -0.001542269 0.000807652 0.001645601 -0.000369849 -0.005652368 -0.013004947 0.007019513 -0.010305390 -0.008695286 0.000874615 0.004769010 0.005506983 -0.002515653 0.006188615 0.011063180 -0.007287498 -0.002195586 -0.001560882 -0.004730312 -0.001551847 -0.002726223 0.005924946 0.004361728 -0.000518806 0.004034987 0.001602574 0.000104702 -0.005447762 0.000559810 0.000544986 0.002646528 -0.009935657 0.005925774 0.003364705 -0.000572701 -0.000917226 -0.003097335 0.001308215 -0.001327146 -0.002000259 -0.004834851 0.002661415 -0.009355032 0.011825617 0.001625391 0.012051940 -0.000259027 -0.004910282 0.000562404 0.003330724 0.002884963 -0.002200232 -0.010429058 -0.003612252 -0.008296243 -0.003402982 -0.003330020 0.002254892 0.000620612 0.005182136 -0.000739407 0.006153250 -0.003937352 -0.002985668 -0.000039232 -0.000693507 0.001115557 -0.000903194 -0.001347788 0.000534099 0.000958461 -0.000430600 0.000838051 0.001407481 0.000605197 0.000830862 0.000083377 -0.000910749 -0.001977453 -0.000253958 0.002364205 -0.000806472 0.001897469 0.000127741 -0.001253930 -0.000267250 -0.001955569 -0.000866892 -0.001920501 -0.000121230 0.000796578 0.000336151 0.001624179 -0.001032877 -0.001835681 -0.000525010 -0.000096361 0.000731932 0.001690870 0.000748773 0.000605077 -0.002092090 0.000753916 -0.000332109 -0.000484038 0.000547070 0.000871987 0.000965418 0.000112306 -0.000361091 -0.001328304 0.000166518 0.000695481 0.001022332 -0.000839078 0.000599961 0.000853095 0.000698276 0.000404066 0.001072612 -0.000358511 0.000353969 -0.001202329 -0.000096002 0.001049666 0.000278073 -0.000576720 -0.000442078 -0.000221101 -0.000237985 -0.001092222 -0.000040135 0.000632782 -0.000590140 0.001112276 0.000205451 0.019445598 0.004385195 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1513.77097349607 -1513.77097557975 -0.000002083682 -1513.77097559627 -0.000000016517 -1513.77097559885 -0.000000002588 -1513.77097559952 -0.000000000669 -1513.77097559955 -0.000000000028 -1513.77097559959 -0.000000000033 -1513.77097559963 -0.000000000045 -1513.77097560 8 1.508080401196e+03 -8.183353515996e+03 2.841593148562e+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) PT242757.500S Thu Dec 2 16:00:40 2021 7.44502851e-01 -2.23145192e+00 -9.96297663e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1513.7709756 2.759E-9 1.633E-6 -4.991316,-10.4888716,15.4801877,30.5266981,7.0160609,-3.9411575 C01 [X(C19H24Cl1N3O2)] 0.3405682 2.2807277 -1.0993479 0.000002581 -0.000003424 -0.000003428 -0.000001425 -0.000001677 -0.000001361 0.000000142 -0.000000350 0.000000971 -0.000001164 0.000001341 -0.000003019 0.000003797 -0.000000974 0.000003548 0.000002598 -0.000001531 0.000000734 0.000001266 0.000001348 0.000002899 -0.000000870 -0.000003358 0.000000665 -0.000001375 0.000002662 0.000000472 0.000000650 0.000000484 -0.000000260 -0.000000643 -0.000000685 0.000002314 0.000002676 0.000001967 0.000002623 0.000000509 0.000001204 -0.000000425 0.000000041 -0.000000663 0.000000716 -0.000000775 0.000000568 -0.000001432 -0.000002124 -0.000001435 -0.000001916 0.000002628 0.000003464 -0.000002042 -0.000000111 0.000001649 -0.000001678 -0.000003767 -0.000000884 -0.000000904 -0.000002849 -0.000001724 0.000001970 -0.000000433 -0.000002746 -0.000001920 0.000002444 0.000001839 0.000002197 0.000002190 -0.000004182 -0.000002360 -0.000000997 -0.000001945 -0.000001044 -0.000006098 0.000005413 0.000001301 0.000000217 -0.000000291 0.000000709 -0.000000208 -0.000000178 -0.000000097 0.000000404 0.000000652 0.000000007 0.000000437 0.000000458 0.000000073 -0.000000171 0.000000225 -0.000000156 0.000000231 -0.000000221 0.000000195 -0.000000341 0.000000490 0.000000403 -0.000000199 0.000002641 0.000001626 -0.000000967 0.000001204 0.000000860 0.000000047 0.000001118 0.000001172 -0.000000008 0.000000373 0.000000881 -0.000000138 0.000000243 0.000000611 0.000000616 -0.000000066 0.000001441 -0.000000296 -0.000000240 -0.000001217 -0.000000674 0.000000151 -0.000000842 0.000000268 -0.000000013 -0.000001057 0.000000958 -0.000000282 0.000000251 0.000001315 -0.000000301 -0.000000019 0.000000320 0.000000723 0.000000912 0.000000225 -0.000000914 -0.000001259 -0.000000559 -0.000000387 -0.000001119 0.000001218 -0.000000153 0.000000823 -0.000000638 -0.000000944 -0.000001572 -0.000000944 -0.000000650 -0.000001249 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-DEPAZ19 PAULAPLA Optimization oxpoconazole CONF314 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 CONF314 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/CONF314/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 1.7714 1.4292 1.4288 1.2293 1.5152 1.5058 1.3364 1.4488 1.3848 1.3666 1.3161 1.3852 1.5389 1.522 1.5377 1.5338 1.5281 1.0886 1.0943 1.5298 1.0903 1.0932 1.0887 1.0908 1.0902 1.0893 1.0925 1.0928 1.0924 1.0935 1.0892 1.5392 1.0942 1.094 1.509 1.0946 1.0946 1.3997 1.3996 1.3667 1.0762 1.0785 1.3941 1.0849 1.3942 1.0849 1.0784 1.3906 1.0828 1.3905 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 24 107.4956 110.1878 129.1505 120.4603 128.0948 124.3035 107.1953 105.4421 101.0382 110.7657 106.2524 109.7901 114.6816 113.5139 100.0607 110.2674 112.6246 110.088 110.8912 112.2716 104.6093 108.1199 110.778 112.2773 111.6532 109.2802 113.7467 108.169 108.8509 109.5023 109.6097 106.7161 111.9164 107.7608 110.5629 108.0244 109.7929 108.6758 111.4514 110.4558 108.964 108.9287 108.4594 108.5129 110.6964 108.6046 111.7034 108.3334 109.1051 108.3075 111.4595 110.3672 109.8941 108.8255 109.1544 107.0256 125.5765 117.6474 116.7704 111.8968 109.1172 109.117 109.6829 109.6801 107.2299 120.8303 120.8625 118.2538 105.3083 122.0027 132.6594 111.529 121.8188 126.6435 121.3734 119.5757 119.0508 121.3688 119.5865 119.0446 110.5133 121.841 127.6436 118.7381 120.6934 120.5684 118.7405 120.7053 120.5541 119.2411 119.2335 121.5253 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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55.7129 176.7625 -65.4306 -179.9531 58.479 -58.389 58.1014 -63.4665 179.6656 -58.3793 -179.9471 63.1849 -88.1093 89.1862 33.1323 -149.5722 150.6514 -32.0531 177.4525 -2.6602 0.088 179.9753 -177.4491 2.6759 -0.0855 -179.9605 -0.3972 -179.8701 177.5858 -1.8871 -0.1036 179.7722 -179.9915 -0.1157 0.0986 -179.7731 179.9743 0.1026 179.9641 0.1171 0.0881 -179.7589 -179.9616 -0.1146 -0.0897 179.7573 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00084 0.00133 0.00196 0.00212 0.00279 0.00324 0.00395 0.00437 0.00530 0.00704 0.01181 0.01400 0.01501 0.01599 0.01721 0.01747 0.02007 0.02027 0.02233 0.02390 0.02566 0.02628 0.02631 0.02883 0.02900 0.03585 0.03739 0.03841 0.03868 0.03952 0.04311 0.04332 0.04336 0.04417 0.04445 0.04487 0.04583 0.04619 0.04623 0.04665 0.04897 0.05343 0.05623 0.06141 0.06354 0.06551 0.06942 0.07449 0.07775 0.07836 0.09079 0.09412 0.09946 0.10040 0.10286 0.10679 0.11156 0.11446 0.11818 0.11925 0.12048 0.12102 0.12366 0.12381 0.12497 0.12535 0.12847 0.13669 0.14224 0.14704 0.14799 0.14959 0.14960 0.15223 0.15533 0.16979 0.17754 0.17836 0.18404 0.18620 0.18679 0.19328 0.19921 0.20182 0.20494 0.22002 0.22694 0.23386 0.23899 0.24273 0.24675 0.24766 0.26324 0.26915 0.27448 0.27673 0.28075 0.29203 0.29443 0.30370 0.31294 0.32063 0.32616 0.32649 0.32822 0.33196 0.33388 0.33477 0.33495 0.33531 0.33761 0.33798 0.33828 0.34085 0.34210 0.34480 0.34644 0.34690 0.34726 0.34816 0.34971 0.35393 0.35642 0.35748 0.36013 0.36162 0.37140 0.37350 0.37742 0.40301 0.40848 0.41667 0.43020 0.46005 0.46061 0.46165 0.50088 0.51285 0.56851 0.74842 0.79684 Angle between quadratic step and forces= 79.10 degrees. 1 2 0.00044607 0.00000014 0.00000008 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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 3.34745 2.70088 2.70000 2.32301 2.86336 2.84563 2.52540 2.73776 2.61695 2.58251 2.48710 2.61759 2.90813 2.87615 2.90580 2.89851 2.88763 2.05708 2.06788 2.89092 2.06029 2.06582 2.05734 2.06141 2.06020 2.05853 2.06461 2.06507 2.06426 2.06650 2.05822 2.90867 2.06767 2.06733 2.85160 2.06856 2.06842 2.64499 2.64484 2.58272 2.03369 2.03815 2.63447 2.05022 2.63472 2.05021 2.03793 2.62790 2.04615 2.62773 2.04614 1.87615 1.92314 2.25410 2.10243 2.23568 2.16951 1.87091 1.84031 1.76345 1.93323 1.85445 1.91620 2.00157 1.98119 1.74639 1.92453 1.96567 1.92140 1.93542 1.95951 1.82578 1.88705 1.93344 1.95961 1.94872 1.90730 1.98525 1.88790 1.89981 1.91118 1.91305 1.86255 1.95331 1.88078 1.92969 1.88538 1.91625 1.89675 1.94519 1.92782 1.90178 1.90116 1.89297 1.89391 1.93202 1.89551 1.94959 1.89077 1.90424 1.89032 1.94534 1.92627 1.91801 1.89936 1.90510 1.86795 2.19172 2.05333 2.03803 1.95297 1.90446 1.90445 1.91433 1.91428 1.87151 2.10889 2.10945 2.06392 1.83798 2.12935 2.31534 1.94655 2.12614 2.21035 2.11837 2.08699 2.07783 2.11829 2.08718 2.07772 1.92882 2.12653 2.22780 2.07237 2.10650 2.10431 2.07241 2.10670 2.10407 2.08115 2.08102 2.12102 0.64234 -1.38728 2.73676 -0.74580 -2.83730 1.35639 -0.30643 1.73573 -2.29252 2.74393 -1.49710 0.75784 -0.10917 1.91429 -2.16507 3.11448 -1.14524 1.05858 -3.03866 0.08734 0.00356 3.12956 -1.74776 1.40815 1.24940 -1.87788 3.03279 -0.07827 0.01599 -3.09508 -3.04319 0.11591 -0.02045 3.13865 0.01573 3.13878 -0.00514 3.12788 -1.01230 -3.13963 1.12613 -2.94500 1.21086 -0.80657 1.07219 -1.05513 -3.07256 2.89764 0.82723 -1.24340 -1.45349 2.75928 0.68866 0.76873 -1.30169 2.91087 0.49261 2.53477 -1.59938 -1.53321 0.50895 2.65799 2.57081 -1.67021 0.47882 1.09812 -1.01784 -3.09673 3.00875 0.89279 -1.18610 -1.10916 3.05806 0.97917 0.84963 2.92331 -1.27617 -1.09120 0.98248 3.06618 3.03452 -1.17498 0.90872 3.10350 -1.06697 0.98915 -1.06530 1.04741 3.10353 0.97237 3.08509 -1.14198 -3.14077 1.02065 -1.01908 1.01406 -1.10770 3.13576 -1.01891 -3.14067 1.10278 -1.53780 1.55659 0.57827 -2.61053 2.62936 -0.55943 3.09713 -0.04643 0.00154 3.14116 -3.09707 0.04670 -0.00149 -3.14090 -0.00693 -3.13933 3.09946 -0.03294 -0.00181 3.13762 -3.14144 -0.00202 0.00172 -3.13763 3.14114 0.00179 3.14097 0.00204 0.00154 -3.13738 -3.14092 -0.00200 -0.00157 3.13736 -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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-3.13765 3.14114 0.00178 3.14098 0.00206 0.00155 -3.13737 -3.14093 -0.00201 -0.00156 3.13736 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.002557 0.000446 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.419152e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2319.9568670070 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 -0.0597517127 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 9.091719 0.000000 12.713747 4.488825 0.000000 10.599483 2.273306 2.282235 0.000000 11.303420 4.234513 2.294093 2.372539 0.000000 11.838212 5.902265 4.198739 4.453342 2.218076 0.000000 9.191358 1.429245 3.710392 1.515224 2.949928 4.609870 0.000000 11.071924 2.348224 2.830697 1.505844 3.780312 5.890587 2.477555 0.000000 9.849899 1.428777 4.262568 2.332602 4.670219 6.642302 2.304771 1.537682 0.000000 8.266020 2.443490 4.467560 2.498629 3.476833 5.041105 1.538915 3.361409 2.998823 0.000000 9.217780 2.361526 4.301880 2.557021 2.958394 3.911017 1.521994 3.691065 3.587798 2.560016 0.000000 12.177608 3.117200 3.072890 2.494064 4.381907 6.281210 3.467709 1.533826 2.517384 4.677474 4.256125 0.000000 11.693215 3.638607 3.031629 2.524468 4.412110 6.625356 3.620032 1.528069 2.524921 4.005422 4.972621 2.542478 0.000000 6.759658 2.974572 5.956770 3.876541 4.780977 5.983156 2.569950 4.575355 3.771829 1.529807 3.109532 5.804388 5.291729 0.000000 11.547061 3.557141 1.229285 1.336387 1.448760 3.599349 2.576576 2.468567 3.621896 3.353244 3.141925 3.065619 3.066437 4.807191 0.000000 6.071071 4.380786 6.908825 5.022584 5.713433 6.828434 3.927769 5.671939 4.908516 2.536206 4.535829 7.041888 6.066564 1.539201 5.825437 0.000000 4.562910 5.328534 8.330024 6.343359 7.043367 7.951666 5.094723 6.929937 5.967109 3.880547 5.479029 8.223114 7.410861 2.525594 7.209986 1.508999 0.000000 10.849426 4.928933 3.323974 3.260330 1.384831 2.261284 3.519408 4.675319 5.387949 3.446062 3.572273 5.545189 5.074034 4.623261 2.547995 5.226397 6.557613 0.000000 11.887324 4.972151 3.076381 3.386693 1.366605 1.316118 3.784029 4.741170 5.604204 4.516390 3.242947 5.002659 5.551681 5.630026 2.489608 6.656462 7.862598 2.214573 0.000000 4.028013 6.200732 9.051821 7.141146 7.478706 8.007365 5.823311 7.916140 7.032972 4.700133 5.875555 9.144445 8.504240 3.348558 7.882478 2.530027 1.399668 6.883085 8.119929 0.000000 4.028020 5.724800 9.123524 7.038179 8.077569 9.160084 5.812048 7.362731 6.199807 4.706807 6.337747 8.623517 7.786619 3.358540 8.049778 2.530362 1.399589 7.713956 8.948939 2.402618 0.000000 11.193560 5.871040 4.297895 4.379448 2.187475 1.385168 4.463099 5.848522 6.522551 4.467192 4.070017 6.552219 6.373037 5.405888 3.604554 5.989784 7.165599 1.366716 2.149809 7.237721 8.422880 0.000000 2.734649 7.257696 10.379271 8.405414 8.796518 9.226739 7.029120 9.116209 8.117784 5.998404 6.992725 10.292376 9.746370 4.564993 9.197303 3.818433 2.436043 8.231355 9.368211 1.394100 2.788314 8.514636 0.000000 2.734471 6.851417 10.442586 8.317308 9.316134 10.252954 7.019766 8.635157 7.400211 6.003766 7.389234 9.827779 9.120574 4.572455 9.342612 3.818732 2.436034 8.944685 10.102370 2.788244 1.394231 9.552387 2.426854 0.000000 1.771396 7.525765 10.994242 8.910737 9.616267 10.263044 7.537066 9.417377 8.259826 6.534378 7.660278 10.583823 10.001035 5.047902 9.838703 4.299771 2.791515 9.151952 10.271065 2.396166 2.396231 9.572733 1.390626 1.390537 0.000000 10.220964 2.047873 4.986782 3.250529 5.592049 7.515135 3.232062 2.195110 1.088559 4.016080 4.313780 2.586848 3.092644 4.590171 4.481447 5.735700 6.643561 6.409240 6.417689 7.729658 6.698563 7.505701 8.710486 7.800419 8.723002 0.000000 9.350518 2.085213 4.754987 2.859867 5.076828 7.090913 2.712715 2.191722 1.094273 2.807692 4.142780 3.434527 2.584008 3.464748 4.102524 4.320965 5.391022 5.549870 6.161582 6.578956 5.529513 6.761160 7.667846 6.779495 7.734430 1.780174 0.000000 8.612174 3.364366 4.325541 2.790447 2.953201 4.316991 2.145526 3.938837 3.912407 1.090260 2.788508 5.219098 4.444350 2.154670 3.214164 2.778267 4.175418 2.562150 4.003143 4.781728 5.217668 3.546142 6.147486 6.495830 6.869926 4.968489 3.755670 0.000000 8.601790 2.724219 4.444635 2.616566 3.946628 5.759713 2.156489 3.083958 2.729186 1.093183 3.485056 4.563550 3.352413 2.158213 3.516921 2.738809 4.149614 3.913402 5.149803 5.182889 4.775858 5.103643 6.468587 6.144048 6.855916 3.757219 2.212503 1.751953 0.000000 9.251873 3.318705 4.421702 3.024780 2.571815 3.089165 2.176853 4.382897 4.446048 2.725060 1.088700 5.040501 5.494607 3.280421 3.244760 4.492345 5.462001 2.876564 2.735814 5.676454 6.507905 3.144102 6.842830 7.553679 7.680769 5.274985 4.866751 2.522584 3.732151 0.000000 8.409957 2.473064 5.346747 3.437495 4.024484 4.771412 2.125870 4.352849 3.876295 2.895796 1.090849 4.899617 5.673599 2.886734 4.191058 4.357343 5.031381 4.499930 4.240944 5.348899 5.802242 4.904733 6.330627 6.721873 6.938347 4.460726 4.370243 3.302503 3.859102 1.763565 0.000000 10.162918 2.708600 4.073700 2.684569 3.021674 3.864740 2.161165 3.688138 3.816659 3.490352 1.090213 3.849469 5.081594 4.152566 3.083269 5.603501 6.541019 3.963316 2.995676 6.931702 7.342763 4.360389 8.007522 8.369474 8.650967 4.382764 4.590141 3.708593 4.289429 1.782599 1.772046 0.000000 13.019039 3.981677 2.472479 2.782195 4.154241 5.967743 4.020624 2.182050 3.474085 5.214059 4.667625 1.089325 2.838520 6.478720 2.849004 7.679919 8.941393 5.388856 4.664503 9.806528 9.448205 6.328888 11.008127 10.686979 11.391840 3.660125 4.310440 5.564270 5.124598 5.293672 5.460112 4.148138 0.000000 11.874996 2.833282 3.624367 2.732170 4.476951 6.139434 3.326992 2.172000 2.692768 4.733592 3.784905 1.092543 3.486596 5.688517 3.383547 7.063555 8.130828 5.701680 4.875964 8.955435 8.541018 6.561637 10.036919 9.665245 10.342928 2.641944 3.758411 5.317951 4.841131 4.671440 4.306308 3.215162 1.775505 0.000000 12.593268 3.698559 3.954840 3.433845 5.433038 7.368741 4.311598 2.153187 2.806375 5.409228 5.197756 1.092788 2.743909 6.444438 4.070438 7.623768 8.752580 6.549429 6.089565 9.765942 8.999989 7.605810 10.867912 10.178121 11.036544 2.503774 3.615706 6.050758 5.147242 6.040754 5.729941 4.825654 1.770495 1.773702 0.000000 11.085749 3.786683 3.412261 2.705123 4.382163 6.579435 3.567299 2.169814 2.795885 3.515666 5.011440 3.488610 1.092361 4.783686 3.248223 5.330147 6.714976 4.749143 5.658050 7.830858 7.121279 6.104272 9.097329 8.488013 9.367058 3.560812 2.463727 3.877571 2.680605 5.399904 5.681286 5.337102 3.802099 4.319052 3.771786 0.000000 11.960816 4.056805 4.011353 3.442667 5.474215 7.680368 4.366326 2.144076 2.714287 4.741570 5.745193 2.827986 1.093547 5.861226 4.105598 6.597550 7.846005 6.152144 6.575239 9.028465 8.038695 7.451956 10.203669 9.330252 10.318442 2.931485 2.680493 5.319989 4.002276 6.376924 6.328229 5.828530 3.272451 3.783193 2.589643 1.772167 0.000000 12.643739 4.464622 2.508721 2.905152 4.329871 6.487995 4.254895 2.179954 3.483303 4.714291 5.457855 2.753844 1.089162 6.113370 2.969910 6.875322 8.278532 5.045146 5.400435 9.310273 8.746172 6.297384 10.594885 10.097782 10.929676 4.008700 3.654352 4.958072 4.142175 5.872190 6.285430 5.438946 2.615529 3.785568 3.002650 1.777173 1.769287 0.000000 6.574690 3.353098 6.282402 4.265182 4.794724 5.618971 2.836160 5.157979 4.433128 2.168555 2.794739 6.228455 6.052320 1.094164 5.070891 2.157136 2.743660 4.624828 5.407074 3.109315 3.739396 5.151482 4.262443 4.746324 4.941345 5.203808 4.333977 2.495665 3.067388 2.808056 2.360158 3.855693 6.851922 5.951678 6.959088 5.635368 6.686999 6.802378 0.000000 6.582512 2.632000 6.343434 4.119003 5.446168 6.774840 2.794566 4.499160 3.380373 2.162427 3.431678 5.637426 5.285250 1.093983 5.244149 2.161236 2.750855 5.493004 6.277597 3.734158 3.131486 6.326266 4.744128 4.281083 4.949283 4.000746 3.061124 3.059779 2.527033 3.893142 3.017830 4.353197 6.453398 5.463905 6.136660 4.888521 5.674938 6.217961 1.759248 0.000000 6.535991 4.961025 6.817228 5.175614 5.416156 6.325805 4.209555 6.030337 5.513316 2.756033 4.686196 7.416222 6.354332 2.161242 5.748165 1.094637 2.141965 4.691569 6.331546 2.676981 3.373205 5.345094 4.050749 4.545775 4.792952 6.439443 4.980951 2.548875 3.045503 4.390675 4.658956 5.760708 7.925248 7.476527 8.093101 5.559012 7.013202 7.034610 2.500245 3.060685 0.000000 6.535800 4.508618 6.880394 5.061750 6.007250 7.378159 4.186512 5.482615 4.712069 2.755285 5.096592 6.932686 5.633491 2.161182 5.908249 1.094559 2.141871 5.555672 7.096221 3.376360 2.672766 6.491058 4.548016 4.047976 4.792799 5.515780 3.926259 3.108167 2.504093 5.157678 5.027733 6.110175 7.589418 7.099607 7.402667 4.804828 6.059952 6.476791 3.057775 2.503117 1.762409 0.000000 10.519005 4.978283 3.585565 3.363869 2.157673 3.320327 3.615928 4.629847 5.260594 3.144554 4.030917 5.725440 4.770688 4.344731 2.859182 4.696248 6.100495 1.076182 3.237793 6.540412 7.220395 2.240417 7.923343 8.498972 8.786070 6.330067 5.213957 2.196861 3.382415 3.445356 4.880684 4.587019 5.653590 6.021557 6.640317 4.237309 5.820265 4.808638 4.551198 5.244695 4.113524 4.875749 0.000000 12.442272 5.040225 3.159423 3.589601 2.141284 2.142388 4.075227 4.754495 5.663638 5.093989 3.432109 4.679922 5.700490 6.184372 2.768638 7.356041 8.522367 3.242259 1.078543 8.811070 9.531349 3.203907 10.014633 10.660172 10.860420 6.334988 6.379275 4.765476 5.714198 3.191576 4.385076 2.838122 4.264831 4.425110 5.749229 6.001735 6.648135 5.508401 5.943776 6.690865 7.147072 7.786288 4.216379 0.000000 4.876898 6.280083 8.702197 6.945225 6.944653 7.242074 5.676484 7.897234 7.191333 4.576058 5.566497 9.106168 8.511284 3.420028 7.527894 2.731802 2.152943 6.242731 7.495149 1.084930 3.388919 6.445321 2.142308 3.873149 3.377129 7.977572 6.822844 4.429305 5.188107 5.179479 5.140509 6.616293 9.669713 8.910203 9.825093 7.841280 9.149481 9.224612 2.984586 4.061644 2.481241 3.703643 5.967250 8.242210 0.000000 4.876769 5.413714 8.835196 6.755252 8.054082 9.369606 5.656168 6.875477 5.659685 4.588600 6.408579 8.148614 7.181267 3.437779 7.837960 2.732584 2.152986 7.786695 9.024971 3.389001 1.084927 8.642267 3.873216 2.142356 3.377121 6.089389 4.885049 5.235031 4.436316 6.702314 5.954469 7.365994 9.010505 8.151673 8.418499 6.522565 7.317973 8.179854 4.076232 3.018368 3.698582 2.473467 7.233267 9.567205 4.290311 0.000000 11.174611 6.732115 5.299306 5.352309 3.242096 2.158203 5.313615 6.818671 7.414730 5.094164 4.891871 7.596911 7.270588 5.860034 4.629332 6.225600 7.303868 2.198017 3.175500 7.218403 8.629264 1.078425 8.453357 9.697690 9.599814 8.424272 7.561852 4.084280 5.730095 3.881511 5.608476 5.278620 7.390480 7.610364 8.640645 6.898279 8.347300 7.208639 5.544485 6.858407 5.435951 6.776596 2.755466 4.193566 6.328805 8.943319 0.000000 2.872835 8.040116 11.023056 9.116085 9.292599 9.480548 7.727995 9.928575 8.988980 6.751485 7.519315 11.065889 10.610425 5.364112 9.825331 4.686839 3.417390 8.672613 9.747737 2.157995 3.871082 8.795669 1.082775 3.406521 2.153549 9.599561 8.601447 6.791937 7.311790 7.267243 6.841951 8.505512 11.740565 10.760857 11.695442 9.972231 11.121806 11.418879 4.901004 5.626588 4.751302 5.490834 8.435646 10.403894 2.473683 4.955973 8.634281 0.000000 2.872315 7.381918 11.128638 8.971971 10.150145 11.193340 7.713072 9.135356 7.815458 6.760072 8.163501 10.290797 9.574553 5.375489 10.065389 4.687392 3.417457 9.844707 10.969964 3.871008 2.158236 10.515470 3.406437 1.082772 2.153317 8.095671 7.159263 7.343931 6.798116 8.422651 7.473900 9.101945 11.202861 10.140468 10.539147 8.970506 9.668449 10.591281 5.634013 4.925222 5.487576 4.747347 9.375843 11.484059 4.955903 2.473902 10.703170 4.298447 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3805061 0.0805358 0.0710904 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= 1.36D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 6.45D-07 NBFU= 701 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 713 712 712 713 713 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.77097559965 -1513.77097560 1 1.508080401484e+03 -8.183353513379e+03 2.841593145658e+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. 15226 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= 760000000 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= 5.81D-14 1.00D-09 XBig12= 2.57D+02 5.81D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 5.81D-14 1.00D-09 XBig12= 4.11D+01 1.27D+00. 147 vectors produced by pass 2 Test12= 5.81D-14 1.00D-09 XBig12= 3.16D-01 4.60D-02. 147 vectors produced by pass 3 Test12= 5.81D-14 1.00D-09 XBig12= 1.55D-03 4.35D-03. 147 vectors produced by pass 4 Test12= 5.81D-14 1.00D-09 XBig12= 3.52D-06 1.98D-04. 130 vectors produced by pass 5 Test12= 5.81D-14 1.00D-09 XBig12= 7.71D-09 9.80D-06. 42 vectors produced by pass 6 Test12= 5.81D-14 1.00D-09 XBig12= 1.01D-11 3.15D-07. 3 vectors produced by pass 7 Test12= 5.81D-14 1.00D-09 XBig12= 1.30D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 910 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 367.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 407.650 -1.652 391.705 21.324 13.083 304.438 410.332 -2.842 403.685 23.426 15.496 315.870 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT176862.900S Thu Dec 2 18:13:32 2021 7.44503352e-01 -2.23145151e+00 -9.96296959e-01 4.07650320e+02 -1.65186053e+00 3.91705326e+02 2.13241087e+01 1.30830938e+01 3.04437881e+02 -7.5694 -1.5956 -0.0010 -0.0006 0.0012 5.8615 15.9286 20.9733 25.1481 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.3070 20.8904 24.8964 34.2050 50.0793 56.5402 80.4384 86.2545 97.2377 107.1981 127.0798 180.2642 207.7893 223.8219 231.1576 242.4112 258.1163 259.5050 265.1059 273.0432 297.8423 310.9912 330.5680 351.2171 375.7924 389.5434 392.3600 404.9529 418.5916 424.9448 442.4304 485.4271 502.1648 539.0994 560.5648 565.1600 635.6378 644.0001 653.8726 655.7341 673.9009 702.2984 736.7549 754.6900 759.4755 772.4965 815.4225 817.0691 830.5688 836.6150 846.7795 852.7562 860.0257 878.5995 891.6871 923.3198 932.2227 948.4280 959.7157 964.3471 986.4024 991.1637 1007.0226 1025.3414 1034.8887 1038.5147 1047.7138 1058.9439 1062.7230 1075.0407 1088.3384 1090.4342 1114.8908 1123.7267 1132.4480 1150.4275 1189.7640 1202.4793 1204.3959 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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 2-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/CONF314/op #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 CONF314 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 2319.9568670070 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 -0.0597517127 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 9.091719 0.000000 12.713747 4.488825 0.000000 10.599483 2.273306 2.282235 0.000000 11.303420 4.234513 2.294093 2.372539 0.000000 11.838212 5.902265 4.198739 4.453342 2.218076 0.000000 9.191358 1.429245 3.710392 1.515224 2.949928 4.609870 0.000000 11.071924 2.348224 2.830697 1.505844 3.780312 5.890587 2.477555 0.000000 9.849899 1.428777 4.262568 2.332602 4.670219 6.642302 2.304771 1.537682 0.000000 8.266020 2.443490 4.467560 2.498629 3.476833 5.041105 1.538915 3.361409 2.998823 0.000000 9.217780 2.361526 4.301880 2.557021 2.958394 3.911017 1.521994 3.691065 3.587798 2.560016 0.000000 12.177608 3.117200 3.072890 2.494064 4.381907 6.281210 3.467709 1.533826 2.517384 4.677474 4.256125 0.000000 11.693215 3.638607 3.031629 2.524468 4.412110 6.625356 3.620032 1.528069 2.524921 4.005422 4.972621 2.542478 0.000000 6.759658 2.974572 5.956770 3.876541 4.780977 5.983156 2.569950 4.575355 3.771829 1.529807 3.109532 5.804388 5.291729 0.000000 11.547061 3.557141 1.229285 1.336387 1.448760 3.599349 2.576576 2.468567 3.621896 3.353244 3.141925 3.065619 3.066437 4.807191 0.000000 6.071071 4.380786 6.908825 5.022584 5.713433 6.828434 3.927769 5.671939 4.908516 2.536206 4.535829 7.041888 6.066564 1.539201 5.825437 0.000000 4.562910 5.328534 8.330024 6.343359 7.043367 7.951666 5.094723 6.929937 5.967109 3.880547 5.479029 8.223114 7.410861 2.525594 7.209986 1.508999 0.000000 10.849426 4.928933 3.323974 3.260330 1.384831 2.261284 3.519408 4.675319 5.387949 3.446062 3.572273 5.545189 5.074034 4.623261 2.547995 5.226397 6.557613 0.000000 11.887324 4.972151 3.076381 3.386693 1.366605 1.316118 3.784029 4.741170 5.604204 4.516390 3.242947 5.002659 5.551681 5.630026 2.489608 6.656462 7.862598 2.214573 0.000000 4.028013 6.200732 9.051821 7.141146 7.478706 8.007365 5.823311 7.916140 7.032972 4.700133 5.875555 9.144445 8.504240 3.348558 7.882478 2.530027 1.399668 6.883085 8.119929 0.000000 4.028020 5.724800 9.123524 7.038179 8.077569 9.160084 5.812048 7.362731 6.199807 4.706807 6.337747 8.623517 7.786619 3.358540 8.049778 2.530362 1.399589 7.713956 8.948939 2.402618 0.000000 11.193560 5.871040 4.297895 4.379448 2.187475 1.385168 4.463099 5.848522 6.522551 4.467192 4.070017 6.552219 6.373037 5.405888 3.604554 5.989784 7.165599 1.366716 2.149809 7.237721 8.422880 0.000000 2.734649 7.257696 10.379271 8.405414 8.796518 9.226739 7.029120 9.116209 8.117784 5.998404 6.992725 10.292376 9.746370 4.564993 9.197303 3.818433 2.436043 8.231355 9.368211 1.394100 2.788314 8.514636 0.000000 2.734471 6.851417 10.442586 8.317308 9.316134 10.252954 7.019766 8.635157 7.400211 6.003766 7.389234 9.827779 9.120574 4.572455 9.342612 3.818732 2.436034 8.944685 10.102370 2.788244 1.394231 9.552387 2.426854 0.000000 1.771396 7.525765 10.994242 8.910737 9.616267 10.263044 7.537066 9.417377 8.259826 6.534378 7.660278 10.583823 10.001035 5.047902 9.838703 4.299771 2.791515 9.151952 10.271065 2.396166 2.396231 9.572733 1.390626 1.390537 0.000000 10.220964 2.047873 4.986782 3.250529 5.592049 7.515135 3.232062 2.195110 1.088559 4.016080 4.313780 2.586848 3.092644 4.590171 4.481447 5.735700 6.643561 6.409240 6.417689 7.729658 6.698563 7.505701 8.710486 7.800419 8.723002 0.000000 9.350518 2.085213 4.754987 2.859867 5.076828 7.090913 2.712715 2.191722 1.094273 2.807692 4.142780 3.434527 2.584008 3.464748 4.102524 4.320965 5.391022 5.549870 6.161582 6.578956 5.529513 6.761160 7.667846 6.779495 7.734430 1.780174 0.000000 8.612174 3.364366 4.325541 2.790447 2.953201 4.316991 2.145526 3.938837 3.912407 1.090260 2.788508 5.219098 4.444350 2.154670 3.214164 2.778267 4.175418 2.562150 4.003143 4.781728 5.217668 3.546142 6.147486 6.495830 6.869926 4.968489 3.755670 0.000000 8.601790 2.724219 4.444635 2.616566 3.946628 5.759713 2.156489 3.083958 2.729186 1.093183 3.485056 4.563550 3.352413 2.158213 3.516921 2.738809 4.149614 3.913402 5.149803 5.182889 4.775858 5.103643 6.468587 6.144048 6.855916 3.757219 2.212503 1.751953 0.000000 9.251873 3.318705 4.421702 3.024780 2.571815 3.089165 2.176853 4.382897 4.446048 2.725060 1.088700 5.040501 5.494607 3.280421 3.244760 4.492345 5.462001 2.876564 2.735814 5.676454 6.507905 3.144102 6.842830 7.553679 7.680769 5.274985 4.866751 2.522584 3.732151 0.000000 8.409957 2.473064 5.346747 3.437495 4.024484 4.771412 2.125870 4.352849 3.876295 2.895796 1.090849 4.899617 5.673599 2.886734 4.191058 4.357343 5.031381 4.499930 4.240944 5.348899 5.802242 4.904733 6.330627 6.721873 6.938347 4.460726 4.370243 3.302503 3.859102 1.763565 0.000000 10.162918 2.708600 4.073700 2.684569 3.021674 3.864740 2.161165 3.688138 3.816659 3.490352 1.090213 3.849469 5.081594 4.152566 3.083269 5.603501 6.541019 3.963316 2.995676 6.931702 7.342763 4.360389 8.007522 8.369474 8.650967 4.382764 4.590141 3.708593 4.289429 1.782599 1.772046 0.000000 13.019039 3.981677 2.472479 2.782195 4.154241 5.967743 4.020624 2.182050 3.474085 5.214059 4.667625 1.089325 2.838520 6.478720 2.849004 7.679919 8.941393 5.388856 4.664503 9.806528 9.448205 6.328888 11.008127 10.686979 11.391840 3.660125 4.310440 5.564270 5.124598 5.293672 5.460112 4.148138 0.000000 11.874996 2.833282 3.624367 2.732170 4.476951 6.139434 3.326992 2.172000 2.692768 4.733592 3.784905 1.092543 3.486596 5.688517 3.383547 7.063555 8.130828 5.701680 4.875964 8.955435 8.541018 6.561637 10.036919 9.665245 10.342928 2.641944 3.758411 5.317951 4.841131 4.671440 4.306308 3.215162 1.775505 0.000000 12.593268 3.698559 3.954840 3.433845 5.433038 7.368741 4.311598 2.153187 2.806375 5.409228 5.197756 1.092788 2.743909 6.444438 4.070438 7.623768 8.752580 6.549429 6.089565 9.765942 8.999989 7.605810 10.867912 10.178121 11.036544 2.503774 3.615706 6.050758 5.147242 6.040754 5.729941 4.825654 1.770495 1.773702 0.000000 11.085749 3.786683 3.412261 2.705123 4.382163 6.579435 3.567299 2.169814 2.795885 3.515666 5.011440 3.488610 1.092361 4.783686 3.248223 5.330147 6.714976 4.749143 5.658050 7.830858 7.121279 6.104272 9.097329 8.488013 9.367058 3.560812 2.463727 3.877571 2.680605 5.399904 5.681286 5.337102 3.802099 4.319052 3.771786 0.000000 11.960816 4.056805 4.011353 3.442667 5.474215 7.680368 4.366326 2.144076 2.714287 4.741570 5.745193 2.827986 1.093547 5.861226 4.105598 6.597550 7.846005 6.152144 6.575239 9.028465 8.038695 7.451956 10.203669 9.330252 10.318442 2.931485 2.680493 5.319989 4.002276 6.376924 6.328229 5.828530 3.272451 3.783193 2.589643 1.772167 0.000000 12.643739 4.464622 2.508721 2.905152 4.329871 6.487995 4.254895 2.179954 3.483303 4.714291 5.457855 2.753844 1.089162 6.113370 2.969910 6.875322 8.278532 5.045146 5.400435 9.310273 8.746172 6.297384 10.594885 10.097782 10.929676 4.008700 3.654352 4.958072 4.142175 5.872190 6.285430 5.438946 2.615529 3.785568 3.002650 1.777173 1.769287 0.000000 6.574690 3.353098 6.282402 4.265182 4.794724 5.618971 2.836160 5.157979 4.433128 2.168555 2.794739 6.228455 6.052320 1.094164 5.070891 2.157136 2.743660 4.624828 5.407074 3.109315 3.739396 5.151482 4.262443 4.746324 4.941345 5.203808 4.333977 2.495665 3.067388 2.808056 2.360158 3.855693 6.851922 5.951678 6.959088 5.635368 6.686999 6.802378 0.000000 6.582512 2.632000 6.343434 4.119003 5.446168 6.774840 2.794566 4.499160 3.380373 2.162427 3.431678 5.637426 5.285250 1.093983 5.244149 2.161236 2.750855 5.493004 6.277597 3.734158 3.131486 6.326266 4.744128 4.281083 4.949283 4.000746 3.061124 3.059779 2.527033 3.893142 3.017830 4.353197 6.453398 5.463905 6.136660 4.888521 5.674938 6.217961 1.759248 0.000000 6.535991 4.961025 6.817228 5.175614 5.416156 6.325805 4.209555 6.030337 5.513316 2.756033 4.686196 7.416222 6.354332 2.161242 5.748165 1.094637 2.141965 4.691569 6.331546 2.676981 3.373205 5.345094 4.050749 4.545775 4.792952 6.439443 4.980951 2.548875 3.045503 4.390675 4.658956 5.760708 7.925248 7.476527 8.093101 5.559012 7.013202 7.034610 2.500245 3.060685 0.000000 6.535800 4.508618 6.880394 5.061750 6.007250 7.378159 4.186512 5.482615 4.712069 2.755285 5.096592 6.932686 5.633491 2.161182 5.908249 1.094559 2.141871 5.555672 7.096221 3.376360 2.672766 6.491058 4.548016 4.047976 4.792799 5.515780 3.926259 3.108167 2.504093 5.157678 5.027733 6.110175 7.589418 7.099607 7.402667 4.804828 6.059952 6.476791 3.057775 2.503117 1.762409 0.000000 10.519005 4.978283 3.585565 3.363869 2.157673 3.320327 3.615928 4.629847 5.260594 3.144554 4.030917 5.725440 4.770688 4.344731 2.859182 4.696248 6.100495 1.076182 3.237793 6.540412 7.220395 2.240417 7.923343 8.498972 8.786070 6.330067 5.213957 2.196861 3.382415 3.445356 4.880684 4.587019 5.653590 6.021557 6.640317 4.237309 5.820265 4.808638 4.551198 5.244695 4.113524 4.875749 0.000000 12.442272 5.040225 3.159423 3.589601 2.141284 2.142388 4.075227 4.754495 5.663638 5.093989 3.432109 4.679922 5.700490 6.184372 2.768638 7.356041 8.522367 3.242259 1.078543 8.811070 9.531349 3.203907 10.014633 10.660172 10.860420 6.334988 6.379275 4.765476 5.714198 3.191576 4.385076 2.838122 4.264831 4.425110 5.749229 6.001735 6.648135 5.508401 5.943776 6.690865 7.147072 7.786288 4.216379 0.000000 4.876898 6.280083 8.702197 6.945225 6.944653 7.242074 5.676484 7.897234 7.191333 4.576058 5.566497 9.106168 8.511284 3.420028 7.527894 2.731802 2.152943 6.242731 7.495149 1.084930 3.388919 6.445321 2.142308 3.873149 3.377129 7.977572 6.822844 4.429305 5.188107 5.179479 5.140509 6.616293 9.669713 8.910203 9.825093 7.841280 9.149481 9.224612 2.984586 4.061644 2.481241 3.703643 5.967250 8.242210 0.000000 4.876769 5.413714 8.835196 6.755252 8.054082 9.369606 5.656168 6.875477 5.659685 4.588600 6.408579 8.148614 7.181267 3.437779 7.837960 2.732584 2.152986 7.786695 9.024971 3.389001 1.084927 8.642267 3.873216 2.142356 3.377121 6.089389 4.885049 5.235031 4.436316 6.702314 5.954469 7.365994 9.010505 8.151673 8.418499 6.522565 7.317973 8.179854 4.076232 3.018368 3.698582 2.473467 7.233267 9.567205 4.290311 0.000000 11.174611 6.732115 5.299306 5.352309 3.242096 2.158203 5.313615 6.818671 7.414730 5.094164 4.891871 7.596911 7.270588 5.860034 4.629332 6.225600 7.303868 2.198017 3.175500 7.218403 8.629264 1.078425 8.453357 9.697690 9.599814 8.424272 7.561852 4.084280 5.730095 3.881511 5.608476 5.278620 7.390480 7.610364 8.640645 6.898279 8.347300 7.208639 5.544485 6.858407 5.435951 6.776596 2.755466 4.193566 6.328805 8.943319 0.000000 2.872835 8.040116 11.023056 9.116085 9.292599 9.480548 7.727995 9.928575 8.988980 6.751485 7.519315 11.065889 10.610425 5.364112 9.825331 4.686839 3.417390 8.672613 9.747737 2.157995 3.871082 8.795669 1.082775 3.406521 2.153549 9.599561 8.601447 6.791937 7.311790 7.267243 6.841951 8.505512 11.740565 10.760857 11.695442 9.972231 11.121806 11.418879 4.901004 5.626588 4.751302 5.490834 8.435646 10.403894 2.473683 4.955973 8.634281 0.000000 2.872315 7.381918 11.128638 8.971971 10.150145 11.193340 7.713072 9.135356 7.815458 6.760072 8.163501 10.290797 9.574553 5.375489 10.065389 4.687392 3.417457 9.844707 10.969964 3.871008 2.158236 10.515470 3.406437 1.082772 2.153317 8.095671 7.159263 7.343931 6.798116 8.422651 7.473900 9.101945 11.202861 10.140468 10.539147 8.970506 9.668449 10.591281 5.634013 4.925222 5.487576 4.747347 9.375843 11.484059 4.955903 2.473902 10.703170 4.298447 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3805061 0.0805358 0.0710904 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= 1.36D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 6.45D-07 NBFU= 701 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 713 713 713 713 713 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.77097559966 -1513.77097559957 0.000000000085 -1513.77097560 2 1.508080401316e+03 -8.183353512803e+03 2.841593145250e+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. PT2714.900S Thu Dec 2 18:15:41 2021 GINC-DEPAZ19 PAULAPLA 02-Dec-2021 0 Wavefunction oxpoconazole CONF314 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.7709756 RMSD=3.438e-09 Dipole=0.3405679,2.2807276,-1.0993477 Quadrupole=-4.9913134,-10.4888716,15.480185,30.5266958,7.0160599,-3.9411576 PG=C01 [X(C19H24Cl1N3O2)] 0 -6.5000293772 3.7281514065 1.2785851484 0 2.1288908431 0.8809021622 0.9715698128 0 4.3753771004 -2.4209664374 -1.0779456788 0 2.9347751202 -0.8499346405 -0.2623964314 0 2.3295353791 -3.1429150909 -0.3321688483 0 1.4955176045 -4.9754128038 0.598544491 0 1.6840326192 -0.3718980072 0.4468479395 0 3.8801188926 0.3015186579 -0.4815896345 0 3.0015389335 1.4664903481 0.0035951256 0 0.5524814782 -0.1644373579 -0.5753122649 0 1.2722732904 -1.2138904398 1.6460008051 0 5.1109381004 0.1579375113 0.4223404177 0 4.2585690638 0.4797949263 -1.9512792953 0 -0.6626415131 0.5718736249 -0.0081877563 0 3.2947920056 -2.0941315047 -0.5914723495 0 -1.7375652817 0.7983081691 -1.0863377669 0 -2.9406902139 1.525227557 -0.537559407 0 1.2322633956 -3.5023010025 -1.0967555709 0 2.4497464417 -4.0713094495 0.663443304 0 -4.0015793426 0.8203521499 0.0427285625 0 -2.9996147538 2.9235568333 -0.5447830837 0 0.7320912876 -4.6274417323 -0.5036291072 0 -5.0942728917 1.4827121243 0.6002370509 0 -4.0822799822 3.607197433 0.0068982448 0 -5.1176001193 2.8729102848 0.5748132243 0 3.5823194675 2.2434725388 0.4975108596 0 2.4293324185 1.9097124275 -0.8171158104 0 0.245119565 -1.1427950119 -0.9454621363 0 0.9477918126 0.3862418286 -1.4329439277 0 0.6947648221 -2.0879486904 1.3497358782 0 0.6429428052 -0.5948875365 2.2868836712 0 2.1489792297 -1.5258502345 2.2140073267 0 5.6790162273 -0.739973545 0.1821892577 0 4.811051029 0.1173985896 1.4721376126 0 5.7593142679 1.0259950491 0.2799685613 0 3.3675876572 0.4707622621 -2.5831990771 0 4.7540019891 1.4475346838 -2.0690527812 0 4.9425227308 -0.297967232 -2.2882761459 0 -1.1031454371 0.001814382 0.8153310024 0 -0.3546917826 1.5388706422 0.4003260393 0 -2.0459244162 -0.1696586524 -1.4939956299 0 -1.3034147765 1.3735843169 -1.9101279166 0 0.9450115251 -2.9522867986 -1.9760381036 0 3.2365416093 -4.017477501 1.3991820455 0 -3.9782076607 -0.2641934679 0.0596784512 0 -2.1892969969 3.4915571039 -0.9895609442 0 -0.123767031 -5.2080979775 -0.8091536324 0 -5.9107795211 0.9262776075 1.0430674915 0 -4.1185024632 4.6892640133 -0.0077992148 Gaussian 16 2-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/CONF314/op #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 CONF314 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 2319.9568670070 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 -0.0597517127 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 9.091719 0.000000 12.713747 4.488825 0.000000 10.599483 2.273306 2.282235 0.000000 11.303420 4.234513 2.294093 2.372539 0.000000 11.838212 5.902265 4.198739 4.453342 2.218076 0.000000 9.191358 1.429245 3.710392 1.515224 2.949928 4.609870 0.000000 11.071924 2.348224 2.830697 1.505844 3.780312 5.890587 2.477555 0.000000 9.849899 1.428777 4.262568 2.332602 4.670219 6.642302 2.304771 1.537682 0.000000 8.266020 2.443490 4.467560 2.498629 3.476833 5.041105 1.538915 3.361409 2.998823 0.000000 9.217780 2.361526 4.301880 2.557021 2.958394 3.911017 1.521994 3.691065 3.587798 2.560016 0.000000 12.177608 3.117200 3.072890 2.494064 4.381907 6.281210 3.467709 1.533826 2.517384 4.677474 4.256125 0.000000 11.693215 3.638607 3.031629 2.524468 4.412110 6.625356 3.620032 1.528069 2.524921 4.005422 4.972621 2.542478 0.000000 6.759658 2.974572 5.956770 3.876541 4.780977 5.983156 2.569950 4.575355 3.771829 1.529807 3.109532 5.804388 5.291729 0.000000 11.547061 3.557141 1.229285 1.336387 1.448760 3.599349 2.576576 2.468567 3.621896 3.353244 3.141925 3.065619 3.066437 4.807191 0.000000 6.071071 4.380786 6.908825 5.022584 5.713433 6.828434 3.927769 5.671939 4.908516 2.536206 4.535829 7.041888 6.066564 1.539201 5.825437 0.000000 4.562910 5.328534 8.330024 6.343359 7.043367 7.951666 5.094723 6.929937 5.967109 3.880547 5.479029 8.223114 7.410861 2.525594 7.209986 1.508999 0.000000 10.849426 4.928933 3.323974 3.260330 1.384831 2.261284 3.519408 4.675319 5.387949 3.446062 3.572273 5.545189 5.074034 4.623261 2.547995 5.226397 6.557613 0.000000 11.887324 4.972151 3.076381 3.386693 1.366605 1.316118 3.784029 4.741170 5.604204 4.516390 3.242947 5.002659 5.551681 5.630026 2.489608 6.656462 7.862598 2.214573 0.000000 4.028013 6.200732 9.051821 7.141146 7.478706 8.007365 5.823311 7.916140 7.032972 4.700133 5.875555 9.144445 8.504240 3.348558 7.882478 2.530027 1.399668 6.883085 8.119929 0.000000 4.028020 5.724800 9.123524 7.038179 8.077569 9.160084 5.812048 7.362731 6.199807 4.706807 6.337747 8.623517 7.786619 3.358540 8.049778 2.530362 1.399589 7.713956 8.948939 2.402618 0.000000 11.193560 5.871040 4.297895 4.379448 2.187475 1.385168 4.463099 5.848522 6.522551 4.467192 4.070017 6.552219 6.373037 5.405888 3.604554 5.989784 7.165599 1.366716 2.149809 7.237721 8.422880 0.000000 2.734649 7.257696 10.379271 8.405414 8.796518 9.226739 7.029120 9.116209 8.117784 5.998404 6.992725 10.292376 9.746370 4.564993 9.197303 3.818433 2.436043 8.231355 9.368211 1.394100 2.788314 8.514636 0.000000 2.734471 6.851417 10.442586 8.317308 9.316134 10.252954 7.019766 8.635157 7.400211 6.003766 7.389234 9.827779 9.120574 4.572455 9.342612 3.818732 2.436034 8.944685 10.102370 2.788244 1.394231 9.552387 2.426854 0.000000 1.771396 7.525765 10.994242 8.910737 9.616267 10.263044 7.537066 9.417377 8.259826 6.534378 7.660278 10.583823 10.001035 5.047902 9.838703 4.299771 2.791515 9.151952 10.271065 2.396166 2.396231 9.572733 1.390626 1.390537 0.000000 10.220964 2.047873 4.986782 3.250529 5.592049 7.515135 3.232062 2.195110 1.088559 4.016080 4.313780 2.586848 3.092644 4.590171 4.481447 5.735700 6.643561 6.409240 6.417689 7.729658 6.698563 7.505701 8.710486 7.800419 8.723002 0.000000 9.350518 2.085213 4.754987 2.859867 5.076828 7.090913 2.712715 2.191722 1.094273 2.807692 4.142780 3.434527 2.584008 3.464748 4.102524 4.320965 5.391022 5.549870 6.161582 6.578956 5.529513 6.761160 7.667846 6.779495 7.734430 1.780174 0.000000 8.612174 3.364366 4.325541 2.790447 2.953201 4.316991 2.145526 3.938837 3.912407 1.090260 2.788508 5.219098 4.444350 2.154670 3.214164 2.778267 4.175418 2.562150 4.003143 4.781728 5.217668 3.546142 6.147486 6.495830 6.869926 4.968489 3.755670 0.000000 8.601790 2.724219 4.444635 2.616566 3.946628 5.759713 2.156489 3.083958 2.729186 1.093183 3.485056 4.563550 3.352413 2.158213 3.516921 2.738809 4.149614 3.913402 5.149803 5.182889 4.775858 5.103643 6.468587 6.144048 6.855916 3.757219 2.212503 1.751953 0.000000 9.251873 3.318705 4.421702 3.024780 2.571815 3.089165 2.176853 4.382897 4.446048 2.725060 1.088700 5.040501 5.494607 3.280421 3.244760 4.492345 5.462001 2.876564 2.735814 5.676454 6.507905 3.144102 6.842830 7.553679 7.680769 5.274985 4.866751 2.522584 3.732151 0.000000 8.409957 2.473064 5.346747 3.437495 4.024484 4.771412 2.125870 4.352849 3.876295 2.895796 1.090849 4.899617 5.673599 2.886734 4.191058 4.357343 5.031381 4.499930 4.240944 5.348899 5.802242 4.904733 6.330627 6.721873 6.938347 4.460726 4.370243 3.302503 3.859102 1.763565 0.000000 10.162918 2.708600 4.073700 2.684569 3.021674 3.864740 2.161165 3.688138 3.816659 3.490352 1.090213 3.849469 5.081594 4.152566 3.083269 5.603501 6.541019 3.963316 2.995676 6.931702 7.342763 4.360389 8.007522 8.369474 8.650967 4.382764 4.590141 3.708593 4.289429 1.782599 1.772046 0.000000 13.019039 3.981677 2.472479 2.782195 4.154241 5.967743 4.020624 2.182050 3.474085 5.214059 4.667625 1.089325 2.838520 6.478720 2.849004 7.679919 8.941393 5.388856 4.664503 9.806528 9.448205 6.328888 11.008127 10.686979 11.391840 3.660125 4.310440 5.564270 5.124598 5.293672 5.460112 4.148138 0.000000 11.874996 2.833282 3.624367 2.732170 4.476951 6.139434 3.326992 2.172000 2.692768 4.733592 3.784905 1.092543 3.486596 5.688517 3.383547 7.063555 8.130828 5.701680 4.875964 8.955435 8.541018 6.561637 10.036919 9.665245 10.342928 2.641944 3.758411 5.317951 4.841131 4.671440 4.306308 3.215162 1.775505 0.000000 12.593268 3.698559 3.954840 3.433845 5.433038 7.368741 4.311598 2.153187 2.806375 5.409228 5.197756 1.092788 2.743909 6.444438 4.070438 7.623768 8.752580 6.549429 6.089565 9.765942 8.999989 7.605810 10.867912 10.178121 11.036544 2.503774 3.615706 6.050758 5.147242 6.040754 5.729941 4.825654 1.770495 1.773702 0.000000 11.085749 3.786683 3.412261 2.705123 4.382163 6.579435 3.567299 2.169814 2.795885 3.515666 5.011440 3.488610 1.092361 4.783686 3.248223 5.330147 6.714976 4.749143 5.658050 7.830858 7.121279 6.104272 9.097329 8.488013 9.367058 3.560812 2.463727 3.877571 2.680605 5.399904 5.681286 5.337102 3.802099 4.319052 3.771786 0.000000 11.960816 4.056805 4.011353 3.442667 5.474215 7.680368 4.366326 2.144076 2.714287 4.741570 5.745193 2.827986 1.093547 5.861226 4.105598 6.597550 7.846005 6.152144 6.575239 9.028465 8.038695 7.451956 10.203669 9.330252 10.318442 2.931485 2.680493 5.319989 4.002276 6.376924 6.328229 5.828530 3.272451 3.783193 2.589643 1.772167 0.000000 12.643739 4.464622 2.508721 2.905152 4.329871 6.487995 4.254895 2.179954 3.483303 4.714291 5.457855 2.753844 1.089162 6.113370 2.969910 6.875322 8.278532 5.045146 5.400435 9.310273 8.746172 6.297384 10.594885 10.097782 10.929676 4.008700 3.654352 4.958072 4.142175 5.872190 6.285430 5.438946 2.615529 3.785568 3.002650 1.777173 1.769287 0.000000 6.574690 3.353098 6.282402 4.265182 4.794724 5.618971 2.836160 5.157979 4.433128 2.168555 2.794739 6.228455 6.052320 1.094164 5.070891 2.157136 2.743660 4.624828 5.407074 3.109315 3.739396 5.151482 4.262443 4.746324 4.941345 5.203808 4.333977 2.495665 3.067388 2.808056 2.360158 3.855693 6.851922 5.951678 6.959088 5.635368 6.686999 6.802378 0.000000 6.582512 2.632000 6.343434 4.119003 5.446168 6.774840 2.794566 4.499160 3.380373 2.162427 3.431678 5.637426 5.285250 1.093983 5.244149 2.161236 2.750855 5.493004 6.277597 3.734158 3.131486 6.326266 4.744128 4.281083 4.949283 4.000746 3.061124 3.059779 2.527033 3.893142 3.017830 4.353197 6.453398 5.463905 6.136660 4.888521 5.674938 6.217961 1.759248 0.000000 6.535991 4.961025 6.817228 5.175614 5.416156 6.325805 4.209555 6.030337 5.513316 2.756033 4.686196 7.416222 6.354332 2.161242 5.748165 1.094637 2.141965 4.691569 6.331546 2.676981 3.373205 5.345094 4.050749 4.545775 4.792952 6.439443 4.980951 2.548875 3.045503 4.390675 4.658956 5.760708 7.925248 7.476527 8.093101 5.559012 7.013202 7.034610 2.500245 3.060685 0.000000 6.535800 4.508618 6.880394 5.061750 6.007250 7.378159 4.186512 5.482615 4.712069 2.755285 5.096592 6.932686 5.633491 2.161182 5.908249 1.094559 2.141871 5.555672 7.096221 3.376360 2.672766 6.491058 4.548016 4.047976 4.792799 5.515780 3.926259 3.108167 2.504093 5.157678 5.027733 6.110175 7.589418 7.099607 7.402667 4.804828 6.059952 6.476791 3.057775 2.503117 1.762409 0.000000 10.519005 4.978283 3.585565 3.363869 2.157673 3.320327 3.615928 4.629847 5.260594 3.144554 4.030917 5.725440 4.770688 4.344731 2.859182 4.696248 6.100495 1.076182 3.237793 6.540412 7.220395 2.240417 7.923343 8.498972 8.786070 6.330067 5.213957 2.196861 3.382415 3.445356 4.880684 4.587019 5.653590 6.021557 6.640317 4.237309 5.820265 4.808638 4.551198 5.244695 4.113524 4.875749 0.000000 12.442272 5.040225 3.159423 3.589601 2.141284 2.142388 4.075227 4.754495 5.663638 5.093989 3.432109 4.679922 5.700490 6.184372 2.768638 7.356041 8.522367 3.242259 1.078543 8.811070 9.531349 3.203907 10.014633 10.660172 10.860420 6.334988 6.379275 4.765476 5.714198 3.191576 4.385076 2.838122 4.264831 4.425110 5.749229 6.001735 6.648135 5.508401 5.943776 6.690865 7.147072 7.786288 4.216379 0.000000 4.876898 6.280083 8.702197 6.945225 6.944653 7.242074 5.676484 7.897234 7.191333 4.576058 5.566497 9.106168 8.511284 3.420028 7.527894 2.731802 2.152943 6.242731 7.495149 1.084930 3.388919 6.445321 2.142308 3.873149 3.377129 7.977572 6.822844 4.429305 5.188107 5.179479 5.140509 6.616293 9.669713 8.910203 9.825093 7.841280 9.149481 9.224612 2.984586 4.061644 2.481241 3.703643 5.967250 8.242210 0.000000 4.876769 5.413714 8.835196 6.755252 8.054082 9.369606 5.656168 6.875477 5.659685 4.588600 6.408579 8.148614 7.181267 3.437779 7.837960 2.732584 2.152986 7.786695 9.024971 3.389001 1.084927 8.642267 3.873216 2.142356 3.377121 6.089389 4.885049 5.235031 4.436316 6.702314 5.954469 7.365994 9.010505 8.151673 8.418499 6.522565 7.317973 8.179854 4.076232 3.018368 3.698582 2.473467 7.233267 9.567205 4.290311 0.000000 11.174611 6.732115 5.299306 5.352309 3.242096 2.158203 5.313615 6.818671 7.414730 5.094164 4.891871 7.596911 7.270588 5.860034 4.629332 6.225600 7.303868 2.198017 3.175500 7.218403 8.629264 1.078425 8.453357 9.697690 9.599814 8.424272 7.561852 4.084280 5.730095 3.881511 5.608476 5.278620 7.390480 7.610364 8.640645 6.898279 8.347300 7.208639 5.544485 6.858407 5.435951 6.776596 2.755466 4.193566 6.328805 8.943319 0.000000 2.872835 8.040116 11.023056 9.116085 9.292599 9.480548 7.727995 9.928575 8.988980 6.751485 7.519315 11.065889 10.610425 5.364112 9.825331 4.686839 3.417390 8.672613 9.747737 2.157995 3.871082 8.795669 1.082775 3.406521 2.153549 9.599561 8.601447 6.791937 7.311790 7.267243 6.841951 8.505512 11.740565 10.760857 11.695442 9.972231 11.121806 11.418879 4.901004 5.626588 4.751302 5.490834 8.435646 10.403894 2.473683 4.955973 8.634281 0.000000 2.872315 7.381918 11.128638 8.971971 10.150145 11.193340 7.713072 9.135356 7.815458 6.760072 8.163501 10.290797 9.574553 5.375489 10.065389 4.687392 3.417457 9.844707 10.969964 3.871008 2.158236 10.515470 3.406437 1.082772 2.153317 8.095671 7.159263 7.343931 6.798116 8.422651 7.473900 9.101945 11.202861 10.140468 10.539147 8.970506 9.668449 10.591281 5.634013 4.925222 5.487576 4.747347 9.375843 11.484059 4.955903 2.473902 10.703170 4.298447 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3805061 0.0805358 0.0710904 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= 1.36D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 6.45D-07 NBFU= 701 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 713 713 713 713 713 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.77097559966 -1513.77097559959 0.000000000067 -1513.77097560 2 1.508080401316e+03 -8.183353512803e+03 2.841593145250e+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 5.0981 243.20 0.0084 0.000 94 98 -0.35388 95 97 0.40877 96 97 0.44404 -1513.58362348 2 Singlet-A 5.3445 231.98 0.0157 0.000 95 98 0.16744 95 99 0.46087 95 101 0.10596 96 98 -0.17490 96 99 -0.42372 3 Singlet-A 5.5946 221.61 0.2677 0.000 94 97 0.25263 95 98 0.40067 96 98 0.50930 4 Singlet-A 5.6499 219.45 0.0035 0.000 95 97 0.51212 96 97 -0.48053 5 Singlet-A 5.7124 217.04 0.0003 0.000 95 98 0.51511 95 99 -0.17182 96 98 -0.41204 96 99 0.15438 6 Singlet-A 5.8076 213.49 0.0012 0.000 95 100 0.34493 95 101 -0.12513 95 102 0.24310 95 103 0.11602 96 100 0.37698 96 101 -0.13190 96 102 0.25876 96 103 0.12275 7 Singlet-A 5.8482 212.00 0.0128 0.000 89 99 0.17793 91 99 -0.34626 92 99 0.26153 93 99 0.14057 95 99 0.19069 96 99 0.39395 8 Singlet-A 5.9131 209.68 0.0089 0.000 89 99 -0.12617 91 99 0.31506 92 99 -0.19268 95 99 0.43379 96 99 0.33316 9 Singlet-A 6.0798 203.93 0.0023 0.000 95 100 -0.14955 95 102 0.36697 95 103 -0.21475 96 100 -0.21704 96 101 0.13605 96 102 0.42279 96 103 -0.18084 10 Singlet-A 6.0967 203.36 0.0686 0.000 95 101 0.40929 95 102 0.10478 95 103 0.14703 95 104 0.12836 96 101 -0.40862 96 103 -0.18603 96 104 -0.12579 PT70417.400S Thu Dec 2 19:06:35 2021 GINC-DEPAZ19 PAULAPLA 02-Dec-2021 0 Electronic spectrum oxpoconazole CONF314 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.7709756 RMSD=3.446e-09 PG=C01 [X(C19H24Cl1N3O2)] 0 -6.5000293772 3.7281514065 1.2785851484 0 2.1288908431 0.8809021622 0.9715698128 0 4.3753771004 -2.4209664374 -1.0779456788 0 2.9347751202 -0.8499346405 -0.2623964314 0 2.3295353791 -3.1429150909 -0.3321688483 0 1.4955176045 -4.9754128038 0.598544491 0 1.6840326192 -0.3718980072 0.4468479395 0 3.8801188926 0.3015186579 -0.4815896345 0 3.0015389335 1.4664903481 0.0035951256 0 0.5524814782 -0.1644373579 -0.5753122649 0 1.2722732904 -1.2138904398 1.6460008051 0 5.1109381004 0.1579375113 0.4223404177 0 4.2585690638 0.4797949263 -1.9512792953 0 -0.6626415131 0.5718736249 -0.0081877563 0 3.2947920056 -2.0941315047 -0.5914723495 0 -1.7375652817 0.7983081691 -1.0863377669 0 -2.9406902139 1.525227557 -0.537559407 0 1.2322633956 -3.5023010025 -1.0967555709 0 2.4497464417 -4.0713094495 0.663443304 0 -4.0015793426 0.8203521499 0.0427285625 0 -2.9996147538 2.9235568333 -0.5447830837 0 0.7320912876 -4.6274417323 -0.5036291072 0 -5.0942728917 1.4827121243 0.6002370509 0 -4.0822799822 3.607197433 0.0068982448 0 -5.1176001193 2.8729102848 0.5748132243 0 3.5823194675 2.2434725388 0.4975108596 0 2.4293324185 1.9097124275 -0.8171158104 0 0.245119565 -1.1427950119 -0.9454621363 0 0.9477918126 0.3862418286 -1.4329439277 0 0.6947648221 -2.0879486904 1.3497358782 0 0.6429428052 -0.5948875365 2.2868836712 0 2.1489792297 -1.5258502345 2.2140073267 0 5.6790162273 -0.739973545 0.1821892577 0 4.811051029 0.1173985896 1.4721376126 0 5.7593142679 1.0259950491 0.2799685613 0 3.3675876572 0.4707622621 -2.5831990771 0 4.7540019891 1.4475346838 -2.0690527812 0 4.9425227308 -0.297967232 -2.2882761459 0 -1.1031454371 0.001814382 0.8153310024 0 -0.3546917826 1.5388706422 0.4003260393 0 -2.0459244162 -0.1696586524 -1.4939956299 0 -1.3034147765 1.3735843169 -1.9101279166 0 0.9450115251 -2.9522867986 -1.9760381036 0 3.2365416093 -4.017477501 1.3991820455 0 -3.9782076607 -0.2641934679 0.0596784512 0 -2.1892969969 3.4915571039 -0.9895609442 0 -0.123767031 -5.2080979775 -0.8091536324 0 -5.9107795211 0.9262776075 1.0430674915 0 -4.1185024632 4.6892640133 -0.0077992148 Gaussian 16 2-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/CONF314/op #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 CONF314 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 2319.9568670070 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 -0.0597517127 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 9.091719 0.000000 12.713747 4.488825 0.000000 10.599483 2.273306 2.282235 0.000000 11.303420 4.234513 2.294093 2.372539 0.000000 11.838212 5.902265 4.198739 4.453342 2.218076 0.000000 9.191358 1.429245 3.710392 1.515224 2.949928 4.609870 0.000000 11.071924 2.348224 2.830697 1.505844 3.780312 5.890587 2.477555 0.000000 9.849899 1.428777 4.262568 2.332602 4.670219 6.642302 2.304771 1.537682 0.000000 8.266020 2.443490 4.467560 2.498629 3.476833 5.041105 1.538915 3.361409 2.998823 0.000000 9.217780 2.361526 4.301880 2.557021 2.958394 3.911017 1.521994 3.691065 3.587798 2.560016 0.000000 12.177608 3.117200 3.072890 2.494064 4.381907 6.281210 3.467709 1.533826 2.517384 4.677474 4.256125 0.000000 11.693215 3.638607 3.031629 2.524468 4.412110 6.625356 3.620032 1.528069 2.524921 4.005422 4.972621 2.542478 0.000000 6.759658 2.974572 5.956770 3.876541 4.780977 5.983156 2.569950 4.575355 3.771829 1.529807 3.109532 5.804388 5.291729 0.000000 11.547061 3.557141 1.229285 1.336387 1.448760 3.599349 2.576576 2.468567 3.621896 3.353244 3.141925 3.065619 3.066437 4.807191 0.000000 6.071071 4.380786 6.908825 5.022584 5.713433 6.828434 3.927769 5.671939 4.908516 2.536206 4.535829 7.041888 6.066564 1.539201 5.825437 0.000000 4.562910 5.328534 8.330024 6.343359 7.043367 7.951666 5.094723 6.929937 5.967109 3.880547 5.479029 8.223114 7.410861 2.525594 7.209986 1.508999 0.000000 10.849426 4.928933 3.323974 3.260330 1.384831 2.261284 3.519408 4.675319 5.387949 3.446062 3.572273 5.545189 5.074034 4.623261 2.547995 5.226397 6.557613 0.000000 11.887324 4.972151 3.076381 3.386693 1.366605 1.316118 3.784029 4.741170 5.604204 4.516390 3.242947 5.002659 5.551681 5.630026 2.489608 6.656462 7.862598 2.214573 0.000000 4.028013 6.200732 9.051821 7.141146 7.478706 8.007365 5.823311 7.916140 7.032972 4.700133 5.875555 9.144445 8.504240 3.348558 7.882478 2.530027 1.399668 6.883085 8.119929 0.000000 4.028020 5.724800 9.123524 7.038179 8.077569 9.160084 5.812048 7.362731 6.199807 4.706807 6.337747 8.623517 7.786619 3.358540 8.049778 2.530362 1.399589 7.713956 8.948939 2.402618 0.000000 11.193560 5.871040 4.297895 4.379448 2.187475 1.385168 4.463099 5.848522 6.522551 4.467192 4.070017 6.552219 6.373037 5.405888 3.604554 5.989784 7.165599 1.366716 2.149809 7.237721 8.422880 0.000000 2.734649 7.257696 10.379271 8.405414 8.796518 9.226739 7.029120 9.116209 8.117784 5.998404 6.992725 10.292376 9.746370 4.564993 9.197303 3.818433 2.436043 8.231355 9.368211 1.394100 2.788314 8.514636 0.000000 2.734471 6.851417 10.442586 8.317308 9.316134 10.252954 7.019766 8.635157 7.400211 6.003766 7.389234 9.827779 9.120574 4.572455 9.342612 3.818732 2.436034 8.944685 10.102370 2.788244 1.394231 9.552387 2.426854 0.000000 1.771396 7.525765 10.994242 8.910737 9.616267 10.263044 7.537066 9.417377 8.259826 6.534378 7.660278 10.583823 10.001035 5.047902 9.838703 4.299771 2.791515 9.151952 10.271065 2.396166 2.396231 9.572733 1.390626 1.390537 0.000000 10.220964 2.047873 4.986782 3.250529 5.592049 7.515135 3.232062 2.195110 1.088559 4.016080 4.313780 2.586848 3.092644 4.590171 4.481447 5.735700 6.643561 6.409240 6.417689 7.729658 6.698563 7.505701 8.710486 7.800419 8.723002 0.000000 9.350518 2.085213 4.754987 2.859867 5.076828 7.090913 2.712715 2.191722 1.094273 2.807692 4.142780 3.434527 2.584008 3.464748 4.102524 4.320965 5.391022 5.549870 6.161582 6.578956 5.529513 6.761160 7.667846 6.779495 7.734430 1.780174 0.000000 8.612174 3.364366 4.325541 2.790447 2.953201 4.316991 2.145526 3.938837 3.912407 1.090260 2.788508 5.219098 4.444350 2.154670 3.214164 2.778267 4.175418 2.562150 4.003143 4.781728 5.217668 3.546142 6.147486 6.495830 6.869926 4.968489 3.755670 0.000000 8.601790 2.724219 4.444635 2.616566 3.946628 5.759713 2.156489 3.083958 2.729186 1.093183 3.485056 4.563550 3.352413 2.158213 3.516921 2.738809 4.149614 3.913402 5.149803 5.182889 4.775858 5.103643 6.468587 6.144048 6.855916 3.757219 2.212503 1.751953 0.000000 9.251873 3.318705 4.421702 3.024780 2.571815 3.089165 2.176853 4.382897 4.446048 2.725060 1.088700 5.040501 5.494607 3.280421 3.244760 4.492345 5.462001 2.876564 2.735814 5.676454 6.507905 3.144102 6.842830 7.553679 7.680769 5.274985 4.866751 2.522584 3.732151 0.000000 8.409957 2.473064 5.346747 3.437495 4.024484 4.771412 2.125870 4.352849 3.876295 2.895796 1.090849 4.899617 5.673599 2.886734 4.191058 4.357343 5.031381 4.499930 4.240944 5.348899 5.802242 4.904733 6.330627 6.721873 6.938347 4.460726 4.370243 3.302503 3.859102 1.763565 0.000000 10.162918 2.708600 4.073700 2.684569 3.021674 3.864740 2.161165 3.688138 3.816659 3.490352 1.090213 3.849469 5.081594 4.152566 3.083269 5.603501 6.541019 3.963316 2.995676 6.931702 7.342763 4.360389 8.007522 8.369474 8.650967 4.382764 4.590141 3.708593 4.289429 1.782599 1.772046 0.000000 13.019039 3.981677 2.472479 2.782195 4.154241 5.967743 4.020624 2.182050 3.474085 5.214059 4.667625 1.089325 2.838520 6.478720 2.849004 7.679919 8.941393 5.388856 4.664503 9.806528 9.448205 6.328888 11.008127 10.686979 11.391840 3.660125 4.310440 5.564270 5.124598 5.293672 5.460112 4.148138 0.000000 11.874996 2.833282 3.624367 2.732170 4.476951 6.139434 3.326992 2.172000 2.692768 4.733592 3.784905 1.092543 3.486596 5.688517 3.383547 7.063555 8.130828 5.701680 4.875964 8.955435 8.541018 6.561637 10.036919 9.665245 10.342928 2.641944 3.758411 5.317951 4.841131 4.671440 4.306308 3.215162 1.775505 0.000000 12.593268 3.698559 3.954840 3.433845 5.433038 7.368741 4.311598 2.153187 2.806375 5.409228 5.197756 1.092788 2.743909 6.444438 4.070438 7.623768 8.752580 6.549429 6.089565 9.765942 8.999989 7.605810 10.867912 10.178121 11.036544 2.503774 3.615706 6.050758 5.147242 6.040754 5.729941 4.825654 1.770495 1.773702 0.000000 11.085749 3.786683 3.412261 2.705123 4.382163 6.579435 3.567299 2.169814 2.795885 3.515666 5.011440 3.488610 1.092361 4.783686 3.248223 5.330147 6.714976 4.749143 5.658050 7.830858 7.121279 6.104272 9.097329 8.488013 9.367058 3.560812 2.463727 3.877571 2.680605 5.399904 5.681286 5.337102 3.802099 4.319052 3.771786 0.000000 11.960816 4.056805 4.011353 3.442667 5.474215 7.680368 4.366326 2.144076 2.714287 4.741570 5.745193 2.827986 1.093547 5.861226 4.105598 6.597550 7.846005 6.152144 6.575239 9.028465 8.038695 7.451956 10.203669 9.330252 10.318442 2.931485 2.680493 5.319989 4.002276 6.376924 6.328229 5.828530 3.272451 3.783193 2.589643 1.772167 0.000000 12.643739 4.464622 2.508721 2.905152 4.329871 6.487995 4.254895 2.179954 3.483303 4.714291 5.457855 2.753844 1.089162 6.113370 2.969910 6.875322 8.278532 5.045146 5.400435 9.310273 8.746172 6.297384 10.594885 10.097782 10.929676 4.008700 3.654352 4.958072 4.142175 5.872190 6.285430 5.438946 2.615529 3.785568 3.002650 1.777173 1.769287 0.000000 6.574690 3.353098 6.282402 4.265182 4.794724 5.618971 2.836160 5.157979 4.433128 2.168555 2.794739 6.228455 6.052320 1.094164 5.070891 2.157136 2.743660 4.624828 5.407074 3.109315 3.739396 5.151482 4.262443 4.746324 4.941345 5.203808 4.333977 2.495665 3.067388 2.808056 2.360158 3.855693 6.851922 5.951678 6.959088 5.635368 6.686999 6.802378 0.000000 6.582512 2.632000 6.343434 4.119003 5.446168 6.774840 2.794566 4.499160 3.380373 2.162427 3.431678 5.637426 5.285250 1.093983 5.244149 2.161236 2.750855 5.493004 6.277597 3.734158 3.131486 6.326266 4.744128 4.281083 4.949283 4.000746 3.061124 3.059779 2.527033 3.893142 3.017830 4.353197 6.453398 5.463905 6.136660 4.888521 5.674938 6.217961 1.759248 0.000000 6.535991 4.961025 6.817228 5.175614 5.416156 6.325805 4.209555 6.030337 5.513316 2.756033 4.686196 7.416222 6.354332 2.161242 5.748165 1.094637 2.141965 4.691569 6.331546 2.676981 3.373205 5.345094 4.050749 4.545775 4.792952 6.439443 4.980951 2.548875 3.045503 4.390675 4.658956 5.760708 7.925248 7.476527 8.093101 5.559012 7.013202 7.034610 2.500245 3.060685 0.000000 6.535800 4.508618 6.880394 5.061750 6.007250 7.378159 4.186512 5.482615 4.712069 2.755285 5.096592 6.932686 5.633491 2.161182 5.908249 1.094559 2.141871 5.555672 7.096221 3.376360 2.672766 6.491058 4.548016 4.047976 4.792799 5.515780 3.926259 3.108167 2.504093 5.157678 5.027733 6.110175 7.589418 7.099607 7.402667 4.804828 6.059952 6.476791 3.057775 2.503117 1.762409 0.000000 10.519005 4.978283 3.585565 3.363869 2.157673 3.320327 3.615928 4.629847 5.260594 3.144554 4.030917 5.725440 4.770688 4.344731 2.859182 4.696248 6.100495 1.076182 3.237793 6.540412 7.220395 2.240417 7.923343 8.498972 8.786070 6.330067 5.213957 2.196861 3.382415 3.445356 4.880684 4.587019 5.653590 6.021557 6.640317 4.237309 5.820265 4.808638 4.551198 5.244695 4.113524 4.875749 0.000000 12.442272 5.040225 3.159423 3.589601 2.141284 2.142388 4.075227 4.754495 5.663638 5.093989 3.432109 4.679922 5.700490 6.184372 2.768638 7.356041 8.522367 3.242259 1.078543 8.811070 9.531349 3.203907 10.014633 10.660172 10.860420 6.334988 6.379275 4.765476 5.714198 3.191576 4.385076 2.838122 4.264831 4.425110 5.749229 6.001735 6.648135 5.508401 5.943776 6.690865 7.147072 7.786288 4.216379 0.000000 4.876898 6.280083 8.702197 6.945225 6.944653 7.242074 5.676484 7.897234 7.191333 4.576058 5.566497 9.106168 8.511284 3.420028 7.527894 2.731802 2.152943 6.242731 7.495149 1.084930 3.388919 6.445321 2.142308 3.873149 3.377129 7.977572 6.822844 4.429305 5.188107 5.179479 5.140509 6.616293 9.669713 8.910203 9.825093 7.841280 9.149481 9.224612 2.984586 4.061644 2.481241 3.703643 5.967250 8.242210 0.000000 4.876769 5.413714 8.835196 6.755252 8.054082 9.369606 5.656168 6.875477 5.659685 4.588600 6.408579 8.148614 7.181267 3.437779 7.837960 2.732584 2.152986 7.786695 9.024971 3.389001 1.084927 8.642267 3.873216 2.142356 3.377121 6.089389 4.885049 5.235031 4.436316 6.702314 5.954469 7.365994 9.010505 8.151673 8.418499 6.522565 7.317973 8.179854 4.076232 3.018368 3.698582 2.473467 7.233267 9.567205 4.290311 0.000000 11.174611 6.732115 5.299306 5.352309 3.242096 2.158203 5.313615 6.818671 7.414730 5.094164 4.891871 7.596911 7.270588 5.860034 4.629332 6.225600 7.303868 2.198017 3.175500 7.218403 8.629264 1.078425 8.453357 9.697690 9.599814 8.424272 7.561852 4.084280 5.730095 3.881511 5.608476 5.278620 7.390480 7.610364 8.640645 6.898279 8.347300 7.208639 5.544485 6.858407 5.435951 6.776596 2.755466 4.193566 6.328805 8.943319 0.000000 2.872835 8.040116 11.023056 9.116085 9.292599 9.480548 7.727995 9.928575 8.988980 6.751485 7.519315 11.065889 10.610425 5.364112 9.825331 4.686839 3.417390 8.672613 9.747737 2.157995 3.871082 8.795669 1.082775 3.406521 2.153549 9.599561 8.601447 6.791937 7.311790 7.267243 6.841951 8.505512 11.740565 10.760857 11.695442 9.972231 11.121806 11.418879 4.901004 5.626588 4.751302 5.490834 8.435646 10.403894 2.473683 4.955973 8.634281 0.000000 2.872315 7.381918 11.128638 8.971971 10.150145 11.193340 7.713072 9.135356 7.815458 6.760072 8.163501 10.290797 9.574553 5.375489 10.065389 4.687392 3.417457 9.844707 10.969964 3.871008 2.158236 10.515470 3.406437 1.082772 2.153317 8.095671 7.159263 7.343931 6.798116 8.422651 7.473900 9.101945 11.202861 10.140468 10.539147 8.970506 9.668449 10.591281 5.634013 4.925222 5.487576 4.747347 9.375843 11.484059 4.955903 2.473902 10.703170 4.298447 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3805061 0.0805358 0.0710904 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= 1.06D-06 NBF= 1199 NBsUse= 1197 1.00D-06 EigRej= 8.69D-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= 1314 1314 1314 1314 1314 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.77739214975 -1513.84527800048 -0.067885850729 -1513.84523004986 0.000047950624 -1513.84559424628 -0.000364196424 -1513.84564016605 -0.000045919767 -1513.84564456912 -0.000004403067 -1513.84564515701 -0.000000587891 -1513.84564519344 -0.000000036435 -1513.84564519920 -0.000000005753 -1513.84564519981 -0.000000000617 -1513.84564519950 0.000000000307 -1513.84564519947 0.000000000036 -1513.84564520 12 1.507762615056e+03 -8.183455741901e+03 2.841938491008e+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. PT56459.800S Thu Dec 2 19:46:05 2021 GINC-DEPAZ19 PAULAPLA 02-Dec-2021 0 Single Point oxpoconazole CONF314 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.8456452 RMSD=2.590e-09 Dipole=0.3417438,2.2535051,-1.0585152 Quadrupole=-5.2900215,-10.3091345,15.599156,30.3219252,7.2400208,-3.9421436 PG=C01 [X(C19H24Cl1N3O2)] 0 -6.5000293772 3.7281514065 1.2785851484 0 2.1288908431 0.8809021622 0.9715698128 0 4.3753771004 -2.4209664374 -1.0779456788 0 2.9347751202 -0.8499346405 -0.2623964314 0 2.3295353791 -3.1429150909 -0.3321688483 0 1.4955176045 -4.9754128038 0.598544491 0 1.6840326192 -0.3718980072 0.4468479395 0 3.8801188926 0.3015186579 -0.4815896345 0 3.0015389335 1.4664903481 0.0035951256 0 0.5524814782 -0.1644373579 -0.5753122649 0 1.2722732904 -1.2138904398 1.6460008051 0 5.1109381004 0.1579375113 0.4223404177 0 4.2585690638 0.4797949263 -1.9512792953 0 -0.6626415131 0.5718736249 -0.0081877563 0 3.2947920056 -2.0941315047 -0.5914723495 0 -1.7375652817 0.7983081691 -1.0863377669 0 -2.9406902139 1.525227557 -0.537559407 0 1.2322633956 -3.5023010025 -1.0967555709 0 2.4497464417 -4.0713094495 0.663443304 0 -4.0015793426 0.8203521499 0.0427285625 0 -2.9996147538 2.9235568333 -0.5447830837 0 0.7320912876 -4.6274417323 -0.5036291072 0 -5.0942728917 1.4827121243 0.6002370509 0 -4.0822799822 3.607197433 0.0068982448 0 -5.1176001193 2.8729102848 0.5748132243 0 3.5823194675 2.2434725388 0.4975108596 0 2.4293324185 1.9097124275 -0.8171158104 0 0.245119565 -1.1427950119 -0.9454621363 0 0.9477918126 0.3862418286 -1.4329439277 0 0.6947648221 -2.0879486904 1.3497358782 0 0.6429428052 -0.5948875365 2.2868836712 0 2.1489792297 -1.5258502345 2.2140073267 0 5.6790162273 -0.739973545 0.1821892577 0 4.811051029 0.1173985896 1.4721376126 0 5.7593142679 1.0259950491 0.2799685613 0 3.3675876572 0.4707622621 -2.5831990771 0 4.7540019891 1.4475346838 -2.0690527812 0 4.9425227308 -0.297967232 -2.2882761459 0 -1.1031454371 0.001814382 0.8153310024 0 -0.3546917826 1.5388706422 0.4003260393 0 -2.0459244162 -0.1696586524 -1.4939956299 0 -1.3034147765 1.3735843169 -1.9101279166 0 0.9450115251 -2.9522867986 -1.9760381036 0 3.2365416093 -4.017477501 1.3991820455 0 -3.9782076607 -0.2641934679 0.0596784512 0 -2.1892969969 3.4915571039 -0.9895609442 0 -0.123767031 -5.2080979775 -0.8091536324 0 -5.9107795211 0.9262776075 1.0430674915 0 -4.1185024632 4.6892640133 -0.0077992148