Gaussian 16 GINC-DEPAZ15 PAULAPLA Optimization oxpoconazole CONF278 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-2927443/Gau-3558.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2927443/" chk=/home/paulapla/almacen/ADAMA/censo_results/oxpoconazole/water/CONF278/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 CONF278 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 1.7345 1.4083 1.4078 1.2157 1.493 1.4861 1.3325 1.4306 1.3736 1.357 1.3027 1.3703 1.5349 1.5184 1.5298 1.5257 1.5221 1.0892 1.097 1.5243 1.0899 1.0942 1.0867 1.0896 1.09 1.0878 1.0902 1.0906 1.0903 1.0913 1.0882 1.5295 1.0932 1.0928 1.5013 1.0929 1.093 1.3929 1.3924 1.3601 1.0766 1.0788 1.3868 1.0835 1.3874 1.0833 1.0781 1.386 1.0815 1.3855 1.0816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 107.1966 110.5499 120.2319 128.9729 127.1109 124.9546 107.0972 105.4994 101.9389 110.4297 107.4891 110.9135 112.3348 113.1007 98.5146 112.3248 114.7603 109.5763 109.6192 111.2544 104.2656 109.1639 111.7565 112.3214 111.2104 108.1267 113.557 109.2723 109.147 109.2152 109.1666 106.2223 111.8822 109.8 110.9415 107.5836 108.6626 107.828 112.2546 111.7891 109.3109 108.3301 107.0435 107.9122 111.8687 108.4282 113.1467 107.4735 108.938 106.7022 111.2241 110.4113 110.4888 108.8408 109.0532 106.6977 125.8104 118.0188 116.1701 111.885 109.3979 109.2155 109.7411 109.7472 106.7156 120.8156 120.9996 118.1477 105.1482 122.7726 132.0198 111.6676 122.1486 126.1734 121.3822 119.7715 118.8455 121.396 119.7164 118.8869 110.5668 121.9304 127.5008 119.0613 120.2887 120.6497 119.0479 120.269 120.6828 119.501 119.5343 120.9644 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33.6265 -84.2845 151.9122 -44.2434 -164.4581 75.9823 -10.6312 106.9326 -125.3996 174.5623 -67.8739 59.7939 -13.7618 101.5614 -130.0529 160.4646 -84.2121 44.1735 5.1908 -174.4757 -168.5501 11.7833 -100.7636 78.93 67.3837 -112.9226 170.9321 -6.5737 1.0763 -176.4295 -171.6662 9.4376 -1.5337 179.5701 1.2977 -179.86 -0.5807 178.9388 -61.2182 176.5871 60.8222 -173.469 64.3362 -51.4287 59.2818 -62.913 -178.6779 171.1665 51.786 -67.3044 -77.4913 163.1283 44.0378 49.0067 -70.3737 170.5358 33.7209 151.7905 -86.871 -83.7239 34.3457 155.6842 153.9168 -88.0136 33.3249 70.6872 -51.2863 -170.6956 179.1028 57.1293 -62.28 -59.518 178.5085 59.0992 40.6635 159.008 -82.8345 -69.0617 49.2828 167.4403 169.5842 -72.0714 46.0861 174.5832 -64.4753 53.3204 -63.1904 57.7511 175.5469 52.5537 173.4953 -68.709 179.6286 57.802 -58.6628 57.7696 -64.057 179.4782 -58.2725 179.9009 63.4361 85.4021 -92.3413 -152.9686 29.2879 -36.0003 146.2563 -178.0525 2.2835 -0.2462 -179.9101 178.0711 -2.2435 0.2691 179.9545 -0.3254 -179.8113 176.8515 -2.6345 0.0865 -179.7042 179.7536 -0.0372 -0.1317 179.6722 -179.8197 -0.0158 -179.7269 0.0583 0.0631 179.8482 179.7489 -0.0362 -0.0541 -179.8392 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2305.2523564267 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= 1.27D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 8.61D-07 NBFU= 701 Berny optimization. local minimum Step number 14 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00156 0.00312 0.00373 0.00382 0.00398 0.00482 0.00523 0.00636 0.00770 0.01013 0.01304 0.01606 0.01734 0.02195 0.02220 0.02226 0.02248 0.02267 0.02268 0.02273 0.02277 0.02333 0.02393 0.02468 0.02515 0.03314 0.03514 0.03694 0.04031 0.04219 0.04398 0.04657 0.04826 0.04895 0.04905 0.05360 0.05398 0.05495 0.05560 0.05667 0.05775 0.05801 0.05950 0.05958 0.06364 0.07873 0.08159 0.08266 0.08476 0.08986 0.09278 0.10546 0.11114 0.12063 0.12283 0.12780 0.13816 0.15085 0.15522 0.15904 0.15974 0.15987 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16003 0.16010 0.16024 0.16054 0.16278 0.16971 0.17657 0.19185 0.21477 0.21945 0.22000 0.22079 0.22267 0.23353 0.23470 0.23614 0.24443 0.24944 0.25001 0.25139 0.26418 0.27401 0.28309 0.29551 0.29662 0.30008 0.30184 0.30388 0.30609 0.31628 0.32322 0.33251 0.34056 0.34386 0.34463 0.34471 0.34493 0.34554 0.34688 0.34749 0.34777 0.34803 0.34849 0.34909 0.34975 0.35068 0.35132 0.35441 0.35582 0.35598 0.35631 0.35805 0.35850 0.36156 0.36261 0.36496 0.39984 0.40968 0.41474 0.43093 0.43203 0.45109 0.47033 0.47206 0.47647 0.48019 0.48774 0.50715 0.54585 0.59612 0.65020 0.80473 0.96611 -8.20390941e-08 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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1.89720 1.94230 1.93411 1.90289 1.89901 1.88774 1.89669 1.94380 1.87951 1.96082 1.89075 1.90944 1.87681 1.94626 1.92445 1.92059 1.89861 1.90414 1.86793 2.19423 2.05607 2.03268 1.95403 1.90423 1.90410 1.91395 1.91409 1.87155 2.10874 2.10978 2.06376 1.83743 2.12884 2.31656 1.94599 2.12609 2.21102 2.11847 2.08706 2.07766 2.11839 2.08714 2.07765 1.92886 2.12636 2.22794 2.07235 2.10614 2.10470 2.07245 2.10649 2.10424 2.08140 2.08083 2.12095 0.49914 -1.54020 2.56044 -0.73989 -2.83160 1.35145 -0.07612 1.96879 -2.07000 3.05393 -1.18434 1.06005 -0.32926 1.68077 -2.37063 2.82536 -1.44779 0.78400 0.02986 -3.13410 -3.12584 -0.00661 -1.68807 1.47405 1.31430 -1.80677 3.03605 -0.08029 0.01426 -3.10207 -3.04357 0.11126 -0.01722 3.13761 0.01246 3.14002 -0.00301 3.13154 -1.14145 3.00332 0.98270 -3.09825 1.04652 -0.97411 0.96280 -1.17562 3.08694 3.01026 0.91904 -1.15462 -1.32744 2.86452 0.79087 0.87330 -1.21792 2.99161 0.62445 2.66981 -1.46554 -1.39126 0.65410 2.80194 2.73452 -1.50331 0.64453 1.16205 -0.95352 -3.04034 3.04122 0.92565 -1.16117 -1.10246 3.06516 0.97833 0.72791 2.79856 -1.42115 -1.19579 0.87486 2.93833 2.94794 -1.26459 0.79888 3.04076 -1.13129 0.92527 -1.11413 0.99700 3.05356 0.93290 3.04403 -1.18259 3.12958 1.00776 -1.03169 1.00343 -1.11839 3.12534 -1.02856 3.13281 1.09335 1.53586 -1.55943 -2.63110 0.55679 -0.58030 2.60760 -3.09837 0.04565 -0.00188 -3.14105 3.09820 -0.04574 0.00174 3.14099 -0.00714 -3.14118 3.10528 -0.02875 0.00169 -3.13724 3.14087 0.00194 -0.00141 3.13751 -3.14067 -0.00174 -3.13973 -0.00134 -0.00079 3.13760 3.13960 0.00120 0.00067 -3.13773 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000006 0.001780 0.000355 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.847684e-08 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 1.4306 1.4282 1.2295 1.5123 1.5079 1.3358 1.4483 1.3842 1.366 1.3165 1.3848 1.5379 1.5219 1.5343 1.533 1.5278 1.0887 1.0952 1.5302 1.091 1.0942 1.0884 1.0909 1.0911 1.0892 1.0916 1.093 1.0912 1.0936 1.0895 1.5393 1.0941 1.0944 1.509 1.0946 1.0946 1.3997 1.3996 1.3671 1.0764 1.0785 1.3941 1.085 1.3942 1.085 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 24 107.833 110.2461 119.8802 129.8694 127.6973 124.6691 107.2578 105.443 102.3887 110.2853 106.8614 109.8302 112.2218 114.5169 98.4801 110.4485 115.2515 110.0339 110.0391 111.7913 104.5153 108.3348 110.9752 112.2362 111.0896 109.5753 113.6964 108.6771 107.8757 109.7341 109.5502 107.0829 111.3271 108.7885 109.7341 108.746 109.4919 108.7033 111.2842 110.8126 109.0253 108.8069 108.1629 108.6751 111.368 107.6867 112.344 108.3358 109.4045 107.5357 111.5126 110.2622 110.0397 108.7828 109.0993 107.0259 125.7194 117.8062 116.4626 111.9568 109.1036 109.0964 109.6616 109.6686 107.2347 120.821 120.8829 118.2447 105.277 121.9712 132.7314 111.4968 121.8136 126.6846 121.3793 119.5795 119.041 121.375 119.5844 119.0404 110.5168 121.8304 127.6513 118.7373 120.6735 120.5891 118.7433 120.6938 120.5627 119.2561 119.2235 121.5202 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 28.5902 -88.2483 146.701 -42.3903 -162.232 77.4328 -4.3492 112.8153 -118.5878 174.9721 -67.8634 60.7335 -18.876 96.2903 -135.8365 161.8907 -82.9429 44.9302 1.6999 -179.5826 -179.1297 -0.4122 -96.7145 84.4626 75.3332 -103.4896 173.9794 -4.5726 0.8224 -177.7296 -174.4033 6.3541 -0.9855 179.7719 0.7063 179.9038 -0.1618 179.4298 -65.413 172.0663 56.2913 -177.5262 59.9531 -55.8219 55.1482 -67.3725 176.8525 172.4433 52.6255 -66.1835 -76.0882 164.094 45.285 50.0043 -69.8135 171.3775 35.7839 152.9707 -83.9624 -79.7055 37.4813 160.5482 156.6801 -86.1331 36.9338 66.5799 -54.6324 -174.1979 174.2466 53.0343 -66.5312 -63.1662 175.6215 56.056 41.71 160.3517 -81.4197 -68.5078 50.1339 168.3625 168.908 -72.4503 45.7784 174.2193 -64.8211 53.0113 -63.844 57.1155 174.948 53.4503 174.4099 -67.7577 179.3167 57.7459 -59.1086 57.4974 -64.0734 179.0722 -58.9294 179.4998 62.6454 87.9906 -89.3556 -150.7601 31.8937 -33.2545 149.3993 -177.5226 2.6162 -0.1079 -179.9691 177.5124 -2.6218 0.0993 179.9652 -0.4191 -179.9808 177.9086 -1.6531 0.0974 -179.7498 179.9594 0.1122 -0.0806 179.7667 -179.9472 -0.0999 -179.8941 -0.0775 -0.0468 179.7698 179.8859 0.0693 0.0384 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0594513742 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 9.085319 0.000000 10.848234 4.135256 0.000000 10.548538 2.254388 2.269195 0.000000 12.597036 4.572815 2.271250 2.345998 0.000000 14.544380 6.606255 4.138131 4.439819 2.200893 0.000000 9.142906 1.408311 2.813895 1.492986 3.739209 5.873986 0.000000 11.144014 2.320259 3.662165 1.486134 2.911779 4.603926 2.448528 0.000000 9.949131 1.407793 4.466298 2.285203 4.299014 6.054547 2.266614 1.529811 0.000000 8.213312 2.418288 3.070792 2.494137 4.411086 6.368858 1.534851 3.423562 3.010485 0.000000 9.136974 2.360993 3.029441 2.501531 4.317102 6.515345 1.518436 3.590313 3.541886 2.547589 0.000000 12.118122 3.033341 4.482474 2.501752 3.381058 4.891701 3.382859 1.525662 2.496402 4.673918 4.053976 0.000000 11.942423 3.623918 4.230543 2.533837 2.988301 4.019136 3.655416 1.522136 2.494182 4.192953 4.935829 2.515597 0.000000 6.715121 2.977413 4.382892 3.864686 5.898641 7.889242 2.559181 4.653189 3.846285 1.524318 3.068543 5.779429 5.512802 0.000000 11.206470 3.522851 1.215712 1.332517 1.430598 3.565476 2.451116 2.544647 3.580881 3.080817 3.030485 3.346926 3.114727 4.529193 0.000000 6.020818 4.338964 5.226165 5.005059 6.806876 8.605350 3.905096 5.753048 4.942095 2.520071 4.509837 7.035056 6.324377 1.529452 5.502578 0.000000 4.519997 5.305167 6.571302 6.319636 8.228888 10.082422 5.067970 7.015597 6.034656 3.859106 5.434795 8.201535 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2.665996 3.358603 2.655924 4.294660 6.486175 2.151254 3.446701 3.676000 3.499648 1.091105 3.332562 4.904023 4.105629 3.177414 5.594411 6.497325 4.649226 5.573991 7.214549 6.951570 6.003879 8.230199 7.998242 8.567470 4.226475 4.493550 3.792047 4.282902 1.779768 1.773100 0.000000 12.998011 3.915300 4.303008 2.813175 3.012196 4.404141 3.914218 2.179091 3.469951 5.232444 4.305704 1.089172 2.823154 6.464199 3.225126 7.734738 8.970197 2.634152 4.074801 9.529721 9.762552 3.633510 10.744197 10.953279 11.385423 3.687358 4.314082 5.510268 5.313411 4.848160 5.147992 3.646376 0.000000 11.685149 2.705135 4.526780 2.712813 4.077156 5.877770 3.102338 2.175047 2.708338 4.590060 3.294458 1.091634 3.482904 5.507764 3.621536 6.920503 7.967658 4.077073 5.254468 8.406346 8.754204 5.249159 9.516750 9.828388 10.159121 2.762108 3.774319 5.124148 4.826215 4.130274 3.867030 2.580931 1.773292 0.000000 12.724251 3.570312 5.474766 3.435980 4.339629 5.609738 4.185012 2.153361 2.791177 5.448442 4.828233 1.092980 2.734450 6.498379 4.337029 7.745211 8.879584 4.244512 5.203378 9.184349 9.840064 5.066554 10.357419 10.948794 11.166478 2.495640 3.667655 6.024489 5.331189 5.640994 5.411527 4.276069 1.767221 1.774924 0.000000 11.862528 3.909868 4.192406 2.724220 3.043777 3.815146 3.780887 2.177123 2.836386 4.003399 5.144345 3.481409 1.091219 5.385703 3.162457 6.020983 7.445293 3.959929 2.978226 7.931195 8.495096 4.320707 9.301969 9.792020 10.132016 3.519695 2.524617 4.247316 3.329701 5.542057 5.899075 5.306631 3.763383 4.323071 3.778318 0.000000 12.546749 3.996093 5.397858 3.447960 4.022738 4.734801 4.403746 2.131990 2.632473 5.021676 5.653343 2.849214 1.093595 6.242729 4.219816 7.071195 8.367655 4.472216 4.228323 8.646170 9.494429 4.858327 9.949544 10.702204 10.887177 2.740598 2.664599 5.519718 4.416699 6.300037 6.303427 5.562210 3.307828 3.795423 2.618877 1.771308 0.000000 13.196509 4.505823 4.447213 3.024681 2.565534 3.062207 4.406207 2.187856 3.468116 5.116010 5.452340 2.710401 1.089464 6.549373 3.258164 7.428007 8.835630 2.841692 2.729962 9.366132 9.798425 3.099121 10.707419 11.091328 11.484333 3.896015 3.676076 5.296286 4.717498 5.863895 6.330487 5.260789 2.568972 3.754040 2.922013 1.779788 1.760920 0.000000 6.570249 3.499802 4.353546 4.244689 6.160876 8.189347 2.862399 5.282984 4.670208 2.167502 2.785807 6.136878 6.383388 1.094111 4.725947 2.156614 2.739457 7.190038 6.923033 3.719599 3.123210 8.327169 4.729237 4.271164 4.936467 5.447789 4.680766 2.479976 3.065929 2.792277 2.359697 3.849557 6.726982 5.701169 6.927730 6.143796 6.987761 7.130358 0.000000 6.593314 2.684192 5.083638 4.159230 6.370813 8.322558 2.768554 4.731493 3.680476 2.164902 3.299561 5.667820 5.757588 1.094403 5.042554 2.160905 2.755674 7.405524 7.074456 3.119517 3.755462 8.496473 4.275945 4.764400 4.958627 4.281816 3.545565 3.063355 2.544926 3.804027 2.830356 4.203370 6.475865 5.310868 6.234169 5.548448 6.117850 6.678565 1.759546 0.000000 6.535223 4.973349 4.880743 5.148792 6.582899 8.186393 4.220667 6.179278 5.639821 2.751304 4.753961 7.422582 6.785206 2.161113 5.349662 1.094610 2.141675 7.864983 6.874329 3.376486 2.672146 8.721242 4.547995 4.047371 4.792474 6.551272 5.174268 2.574395 3.008903 4.538326 4.694685 5.829148 7.943982 7.312968 8.171793 6.154674 7.412463 7.540931 2.503506 3.060449 0.000000 6.535331 4.444653 5.558502 5.094331 6.799467 8.341631 4.168358 5.730135 4.863326 2.762004 5.078754 7.052859 6.218323 2.160995 5.649074 1.094574 2.141737 8.081303 7.048612 2.677079 3.372596 8.903556 4.050574 4.545080 4.792461 5.627905 4.188248 3.155435 2.493339 5.229662 4.949613 6.075939 7.747252 7.023317 7.605235 5.580518 6.615455 7.134447 3.057182 2.498696 1.762455 0.000000 13.705461 5.267534 3.540451 3.397117 2.156976 3.320815 4.642913 3.643238 5.092212 5.739920 4.724990 3.192056 4.016226 7.079193 2.850481 8.242150 9.550742 1.076418 3.237759 10.378119 10.123611 2.241590 11.613109 11.383900 12.056653 5.623150 5.754285 5.583831 5.994046 4.770342 5.759443 4.135558 2.240396 3.570902 3.998822 4.595072 4.851422 3.406328 7.154998 7.411438 8.158024 8.400790 0.000000 12.643389 5.605451 3.213357 3.544795 2.140697 2.143104 4.733851 4.045264 5.079609 4.675607 5.695408 5.081258 3.425262 6.155408 2.774500 6.586495 8.090941 3.241980 1.078519 8.962459 8.813581 3.203966 10.334012 10.203898 10.874990 5.984123 4.884369 4.208276 4.361109 5.547390 6.656421 5.928987 4.829124 5.793683 5.747846 2.831069 4.389758 3.205298 6.643003 6.767493 6.235526 6.390682 4.215904 0.000000 4.877051 5.357362 7.621427 6.800231 8.843002 10.518362 5.604297 7.169815 5.917360 4.582944 6.271175 8.276727 7.826767 3.418503 7.624449 2.731673 2.153008 10.014660 9.248575 1.084957 3.388867 10.946231 2.142258 3.873080 3.377123 6.323860 5.353790 5.258229 4.443473 6.645769 5.738738 7.191403 9.154712 8.055374 8.651333 7.374749 7.974235 8.850439 4.047312 2.988412 3.704169 2.481944 10.176331 8.684308 0.000000 4.876580 6.417214 6.410233 6.920953 8.450053 10.225548 5.725450 8.047790 7.428775 4.584700 5.653309 9.056655 8.913595 3.441216 7.097723 2.732938 2.152971 9.605426 8.931601 3.388922 1.084963 10.597620 3.873193 2.142323 3.377128 8.231061 7.165692 4.433993 5.171793 5.300383 5.232198 6.713085 9.582954 8.692044 9.855213 8.422030 9.543087 9.650270 3.015625 4.091368 2.472579 3.697945 9.707867 8.407945 4.290334 0.000000 15.835189 7.421303 5.286905 5.357382 3.241483 2.157746 6.821693 5.320734 6.847879 7.608776 7.233752 5.134669 4.847297 9.095639 4.626293 10.006300 11.443392 2.198456 3.175537 12.278541 12.091410 1.078446 13.601478 13.431083 14.116785 7.343756 7.236524 7.320353 7.572605 7.197091 8.300258 6.795180 4.170857 5.879198 5.580344 5.225956 5.547644 3.826825 9.339604 9.503367 9.794548 9.971279 2.757112 4.193729 11.984822 11.640255 0.000000 2.873574 7.393218 9.693899 9.013021 11.121143 12.891584 7.676446 9.428929 8.129768 6.757159 8.020547 10.390473 10.209088 5.364365 9.822064 4.686626 3.417383 12.252894 11.606728 2.157860 3.871073 13.259896 1.082824 3.406669 2.153821 8.415877 7.690720 7.358523 6.807046 8.341545 7.262460 8.917759 11.292966 10.012451 10.752324 9.816179 10.329432 11.231914 5.610891 4.912397 5.490765 4.750967 12.317044 11.060893 2.473272 4.956001 14.295003 0.000000 2.872230 8.195330 8.771877 9.104732 10.810877 12.653587 7.765552 10.114028 9.290077 6.758474 7.546265 11.023067 11.066115 5.378942 9.418380 4.687533 3.417426 11.920231 11.355519 3.870948 2.158126 12.973230 3.406492 1.082807 2.153428 9.931830 9.048648 6.793071 7.304469 7.312808 6.868283 8.535879 11.643552 10.532432 11.744642 10.627240 11.586067 11.873780 4.917379 5.652910 4.746441 5.486682 11.932243 10.845124 4.955869 2.473662 14.006997 4.298792 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6034780 0.0650673 0.0627207 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= 703 702 703 703 703 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 2288.7306741876 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 -0.0589910492 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 2288.2327320635 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 -0.0593893387 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 2290.5035206257 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 -0.0593820229 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 2289.6645970890 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 -0.0592898473 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 2290.6660149566 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 -0.0594524737 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 2290.4392448465 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 -0.0594380389 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 2290.7090358496 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 -0.0594790729 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 2290.5778009155 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 -0.0594867068 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 2290.4175957634 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 -0.0594785364 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 2290.3590673242 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 -0.0594729787 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 2290.4086159986 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 -0.0594763984 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 2290.4511346855 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 -0.0594773346 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 2290.4337696803 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 -0.0594737856 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= 1.40D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 8.09D-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= 703 703 703 703 703 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.04304143111 -1513.31747506893 -0.274433637821 -1513.69396899523 -0.376493926300 -1513.38208075364 0.311888241594 -1513.73958734057 -0.357506586938 -1513.76703048173 -0.027443141157 -1513.76734750873 -0.000317026997 -1513.76735500651 -0.000007497782 -1513.76735705811 -0.000002051601 -1513.76735717117 -0.000000113055 -1513.76735718209 -0.000000010927 -1513.76735718326 -0.000000001166 -1513.76735718340 -0.000000000139 -1513.76735718338 0.000000000020 -1513.76735718343 -0.000000000051 -1513.76735718332 0.000000000106 -1513.76735718 16 1.508742602312e+03 -8.154866056794e+03 2.827151554101e+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. 1.58712119e-01 2.29086162e+00 -1.93684423e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010744982 0.010879599 0.003535967 -0.001874637 0.014287330 0.006986144 -0.017294561 -0.008709480 0.007936608 -0.000136900 -0.004963822 0.001268947 -0.000789306 0.001368166 0.000481692 0.006361174 -0.011438629 -0.008656331 -0.010055759 -0.004971409 0.005460331 0.006261603 0.002688615 -0.005071721 0.006401792 0.005311675 -0.011917594 -0.002206420 -0.002344496 -0.003315851 -0.000351752 -0.000178544 0.006056287 0.005191890 0.000144510 0.003941005 0.001750714 -0.002443372 -0.005451972 0.000641519 0.001253773 0.002316537 0.007375453 0.007757493 -0.003832882 -0.000965132 -0.001971973 -0.002578952 0.001018786 -0.002084276 -0.001410198 0.005865908 0.002233947 0.009155726 -0.013624255 0.001166160 -0.010284661 0.003477814 0.001509608 -0.003200834 -0.000755356 -0.004340260 0.002060121 0.011675334 -0.003127274 0.006091184 0.001043544 0.004539147 -0.002322377 -0.003617641 -0.001846312 0.003365109 0.005604527 -0.005581123 -0.001734400 0.000115966 -0.000070255 0.001368921 -0.000746360 -0.000656303 0.001166739 0.000977625 -0.001052168 0.000937322 0.001363978 0.000373474 0.000398724 -0.000535178 -0.001854040 -0.001087015 -0.000294468 0.001598007 -0.001590362 0.001996061 0.000057216 -0.001166634 -0.000721595 -0.001194257 -0.000250026 -0.001932326 0.000574790 0.000854883 0.000271577 0.001219219 -0.001729498 -0.001617687 -0.000519391 0.000614414 0.000795549 0.002079484 -0.000057381 0.000274405 -0.001293275 0.001560544 -0.000280610 -0.000251325 0.000721716 0.000961965 0.000707961 -0.000364756 -0.000493152 -0.001179507 0.000588676 0.000654793 0.000635402 -0.001159064 -0.000859481 0.000781541 -0.000451620 -0.000467678 0.000811912 0.000461673 0.001046518 -0.000125522 -0.000629956 0.000185922 -0.001217909 0.000343780 0.000483341 -0.000049575 0.000204443 -0.000424140 0.001164343 -0.000189164 -0.001008382 0.000321123 0.000575756 0.017294561 0.004350171 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1513.77147585646 -1513.77148469574 -0.000008839280 -1513.77148472374 -0.000000028000 -1513.77148477826 -0.000000054525 -1513.77148478192 -0.000000003653 -1513.77148478334 -0.000000001421 -1513.77148478334 -0.000000000003 -1513.77148478332 0.000000000017 -1513.77148478327 0.000000000052 -1513.77148478 9 1.508081214655e+03 -8.124749475505e+03 2.812510669117e+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) PT167829.700S Thu Dec 2 05:34:44 2021 4.88367075e-01 2.38161977e+00 -2.96029768e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1513.7714848 4.053E-9 9.753E-6 7.7790198,-24.3954323,16.6164125,25.7705723,4.8586054,-9.7133453 C01 [X(C19H24Cl1N3O2)] 1.7070532 1.6612676 -0.5695684 -0.000005546 0.000008559 0.000001537 -0.000017914 -0.000037994 -0.000009681 -0.000009380 -0.000011959 0.000001926 -0.000024432 0.000012230 0.000024829 0.000000225 0.000000617 -0.000010059 0.000009133 0.000006233 -0.000010150 0.000019779 0.000034762 -0.000017501 0.000005482 0.000009272 -0.000009857 0.000014903 -0.000015742 0.000034304 0.000004432 0.000010700 0.000024184 0.000005856 -0.000000474 -0.000016590 -0.000015308 -0.000004673 -0.000016245 -0.000003406 0.000008262 0.000021194 -0.000004474 -0.000004615 -0.000009681 0.000006915 -0.000020236 0.000005212 0.000005710 0.000003886 0.000006707 0.000003340 0.000005909 -0.000006837 -0.000006361 0.000010624 0.000018638 -0.000022005 0.000002969 -0.000004900 0.000007191 -0.000002793 -0.000005598 0.000001539 -0.000006027 0.000003770 0.000010595 -0.000028500 0.000002545 -0.000004229 0.000007689 0.000001206 -0.000003475 0.000003123 0.000000651 0.000002288 0.000002171 -0.000002263 -0.000000359 0.000006064 -0.000006275 -0.000000285 0.000005418 -0.000009542 -0.000005567 0.000004818 -0.000007776 0.000000842 -0.000000540 -0.000008537 -0.000003186 -0.000008244 0.000002317 -0.000005854 -0.000003775 0.000008903 0.000002456 0.000000265 0.000005542 0.000001554 -0.000003128 0.000003485 0.000003914 0.000001172 0.000008935 0.000004835 0.000000451 0.000004042 0.000001606 -0.000001569 -0.000006998 0.000004118 0.000003107 -0.000005837 0.000003965 -0.000003058 -0.000002858 -0.000001425 0.000000742 0.000002310 0.000000417 0.000004997 0.000003234 -0.000001860 -0.000001981 -0.000006231 0.000001919 0.000000848 -0.000004000 0.000007102 -0.000000461 -0.000004986 0.000000907 -0.000001869 -0.000003430 0.000001998 0.000003205 -0.000000408 -0.000000806 0.000000762 -0.000001554 -0.000002173 -0.000003039 0.000004692 0.000004899 0.000003026 -0.000000845 0.000000123 -0.000001199 -0.000001525 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-DEPAZ15 PAULAPLA Optimization oxpoconazole CONF278 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 CONF278 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/CONF278/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 1.4306 1.4282 1.2295 1.5123 1.5079 1.3358 1.4483 1.3842 1.366 1.3165 1.3848 1.5379 1.5219 1.5343 1.533 1.5278 1.0887 1.0952 1.5302 1.091 1.0942 1.0884 1.0909 1.0911 1.0892 1.0916 1.093 1.0912 1.0936 1.0895 1.5393 1.0941 1.0944 1.509 1.0946 1.0946 1.3997 1.3996 1.3671 1.0764 1.0785 1.3941 1.085 1.3942 1.085 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 24 107.833 110.2461 119.8802 129.8694 127.6973 124.6691 107.2578 105.443 102.3887 110.2853 106.8614 109.8302 112.2218 114.5169 98.4801 110.4485 115.2515 110.0339 110.0391 111.7913 104.5153 108.3348 110.9752 112.2362 111.0896 109.5753 113.6964 108.6771 107.8757 109.7341 109.5502 107.0829 111.3271 108.7885 109.7341 108.746 109.4919 108.7033 111.2842 110.8126 109.0253 108.8069 108.1629 108.6751 111.368 107.6867 112.344 108.3358 109.4045 107.5357 111.5126 110.2622 110.0397 108.7828 109.0993 107.0259 125.7194 117.8062 116.4626 111.9568 109.1036 109.0964 109.6616 109.6686 107.2347 120.821 120.8829 118.2447 105.277 121.9712 132.7314 111.4968 121.8136 126.6846 121.3793 119.5795 119.041 121.375 119.5844 119.0404 110.5168 121.8304 127.6513 118.7373 120.6735 120.5891 118.7433 120.6938 120.5627 119.2561 119.2235 121.5202 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 9 9 9 7 7 7 8 8 8 15 15 15 7 7 7 15 15 15 7 7 8 8 18 18 19 19 15 15 19 19 15 15 18 18 22 22 19 19 2 2 2 4 4 4 11 11 11 2 2 2 4 4 4 10 10 10 4 4 4 12 12 12 13 13 13 4 4 4 9 9 9 13 13 13 4 4 4 9 9 9 12 12 12 7 7 7 28 28 28 29 29 29 10 10 10 39 39 39 40 40 40 14 14 41 41 42 42 16 16 21 21 16 16 20 20 5 5 43 43 17 17 45 45 17 17 46 46 20 20 48 48 21 21 49 49 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 7 7 7 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 4 10 11 8 26 27 2 10 11 2 10 11 9 12 13 9 12 13 3 5 3 5 3 4 3 4 22 43 22 43 6 44 6 44 5 44 18 47 14 28 29 14 28 29 14 28 29 30 31 32 30 31 32 30 31 32 2 26 27 2 26 27 2 26 27 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 16 39 40 16 39 40 16 39 40 17 41 42 17 41 42 17 41 42 20 21 20 21 20 21 23 45 23 45 24 46 24 46 6 47 6 47 25 48 25 48 25 49 25 49 1 24 1 24 1 23 1 23 28.5902 -88.2483 146.701 -42.3903 -162.232 77.4328 -4.3492 112.8153 -118.5878 174.9721 -67.8634 60.7335 -18.876 96.2903 -135.8365 161.8907 -82.9429 44.9302 1.6999 -179.5826 -179.1297 -0.4122 -96.7145 84.4626 75.3332 -103.4896 173.9794 -4.5726 0.8224 -177.7296 -174.4033 6.3541 -0.9855 179.7719 0.7063 179.9038 -0.1618 179.4298 -65.413 172.0663 56.2913 -177.5262 59.9531 -55.8219 55.1482 -67.3725 176.8525 172.4433 52.6255 -66.1835 -76.0882 164.094 45.285 50.0043 -69.8135 171.3775 35.7839 152.9707 -83.9624 -79.7055 37.4813 160.5482 156.6801 -86.1331 36.9338 66.5799 -54.6324 -174.1979 174.2466 53.0343 -66.5312 -63.1662 175.6215 56.056 41.71 160.3517 -81.4197 -68.5078 50.1339 168.3625 168.908 -72.4503 45.7784 174.2193 -64.8211 53.0113 -63.844 57.1155 174.948 53.4503 174.4099 -67.7577 179.3167 57.7459 -59.1086 57.4974 -64.0734 179.0722 -58.9294 179.4998 62.6454 87.9906 -89.3556 -150.7601 31.8937 -33.2545 149.3993 -177.5226 2.6162 -0.1079 -179.9691 177.5124 -2.6218 0.0993 179.9652 -0.4191 -179.9808 177.9086 -1.6531 0.0974 -179.7498 179.9594 0.1122 -0.0806 179.7667 -179.9472 -0.0999 -179.8941 -0.0775 -0.0468 179.7698 179.8859 0.0693 0.0384 -179.7783 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00073 0.00151 0.00228 0.00289 0.00316 0.00339 0.00417 0.00433 0.00648 0.00773 0.01170 0.01205 0.01426 0.01559 0.01723 0.01734 0.02006 0.02024 0.02230 0.02543 0.02613 0.02621 0.02873 0.02893 0.03108 0.03586 0.03748 0.03864 0.03898 0.03962 0.04316 0.04338 0.04376 0.04425 0.04434 0.04483 0.04513 0.04638 0.04661 0.04751 0.04946 0.05410 0.05499 0.06158 0.06673 0.06761 0.06992 0.07416 0.07769 0.07945 0.08885 0.09343 0.09848 0.10057 0.10221 0.10681 0.11160 0.11458 0.11811 0.11887 0.11930 0.12139 0.12229 0.12371 0.12429 0.12531 0.13620 0.13908 0.14374 0.14507 0.14579 0.14962 0.15078 0.15273 0.15531 0.16784 0.17001 0.17857 0.17961 0.18591 0.19301 0.19468 0.20156 0.20212 0.20913 0.22246 0.22514 0.23361 0.23734 0.24024 0.24786 0.24961 0.26256 0.26954 0.27533 0.27663 0.28431 0.29165 0.29449 0.30216 0.31144 0.31961 0.32619 0.32645 0.32788 0.33132 0.33204 0.33378 0.33451 0.33568 0.33772 0.33914 0.33965 0.34006 0.34255 0.34313 0.34508 0.34606 0.34875 0.34971 0.35055 0.35389 0.35640 0.35787 0.36000 0.36143 0.37153 0.37371 0.37704 0.40321 0.40788 0.41659 0.43067 0.45991 0.46052 0.46161 0.50069 0.51895 0.56797 0.75040 0.77014 Angle between quadratic step and forces= 80.47 degrees. 1 2 0.00115192 0.00000088 0.00000054 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 3.34743 2.70335 2.69883 2.32341 2.85782 2.84947 2.52431 2.73692 2.61575 2.58144 2.48784 2.61682 2.90629 2.87588 2.89936 2.89688 2.88715 2.05737 2.06960 2.89159 2.06167 2.06771 2.05673 2.06146 2.06189 2.05824 2.06289 2.06543 2.06211 2.06660 2.05879 2.90881 2.06757 2.06812 2.85160 2.06851 2.06845 2.64499 2.64479 2.58344 2.03414 2.03811 2.63454 2.05027 2.63468 2.05028 2.03797 2.62793 2.04624 2.62772 2.04621 1.88204 1.92416 2.09230 2.26665 2.22874 2.17589 1.87200 1.84033 1.78702 1.92484 1.86508 1.91690 1.95864 1.99870 1.71880 1.92769 2.01152 1.92045 1.92054 1.95113 1.82414 1.89080 1.93688 1.95889 1.93888 1.91245 1.98438 1.89677 1.88279 1.91522 1.91201 1.86895 1.94302 1.89872 1.91522 1.89798 1.91099 1.89723 1.94228 1.93404 1.90285 1.89904 1.88780 1.89674 1.94374 1.87949 1.96077 1.89082 1.90947 1.87685 1.94626 1.92444 1.92055 1.89862 1.90414 1.86795 2.19422 2.05611 2.03266 1.95401 1.90422 1.90409 1.91396 1.91408 1.87160 2.10872 2.10980 2.06376 1.83743 2.12880 2.31660 1.94599 2.12605 2.21106 2.11847 2.08706 2.07766 2.11839 2.08714 2.07765 1.92888 2.12634 2.22794 2.07236 2.10615 2.10468 2.07246 2.10650 2.10422 2.08141 2.08084 2.12093 0.49899 -1.54022 2.56042 -0.73985 -2.83148 1.35146 -0.07591 1.96900 -2.06975 3.05384 -1.18444 1.06000 -0.32945 1.68058 -2.37079 2.82553 -1.44763 0.78418 0.02967 -3.13431 -3.12640 -0.00720 -1.68799 1.47415 1.31481 -1.80623 3.03651 -0.07981 0.01435 -3.10197 -3.04391 0.11090 -0.01720 3.13761 0.01233 3.13991 -0.00282 3.13164 -1.14167 3.00312 0.98247 -3.09842 1.04638 -0.97428 0.96252 -1.17587 3.08666 3.00970 0.91849 -1.15512 -1.32799 2.86398 0.79037 0.87274 -1.21848 2.99110 0.62455 2.66984 -1.46542 -1.39112 0.65417 2.80209 2.73458 -1.50331 0.64462 1.16204 -0.95352 -3.04033 3.04118 0.92562 -1.16119 -1.10246 3.06517 0.97836 0.72798 2.79866 -1.42104 -1.19569 0.87500 2.93848 2.94800 -1.26450 0.79898 3.04070 -1.13134 0.92522 -1.11429 0.99685 3.05342 0.93288 3.04403 -1.18259 3.12967 1.00786 -1.03164 1.00352 -1.11829 3.12540 -1.02851 3.13286 1.09337 1.53573 -1.55955 -2.63126 0.55665 -0.58040 2.60751 -3.09835 0.04566 -0.00188 -3.14105 3.09817 -0.04576 0.00173 3.14099 -0.00731 -3.14126 3.10509 -0.02885 0.00170 -3.13723 3.14088 0.00196 -0.00141 3.13752 -3.14067 -0.00174 -3.13974 -0.00135 -0.00082 3.13758 3.13960 0.00121 0.00067 -3.13772 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00002 0.00003 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00004 -0.00015 -0.00003 0.00001 0.00001 0.00011 0.00005 0.00002 0.00003 0.00001 0.00002 0.00002 -0.00001 -0.00003 -0.00006 -0.00004 -0.00002 0.00001 0.00004 0.00002 -0.00001 0.00003 0.00003 0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 0.00003 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00003 -0.00000 -0.00003 0.00005 0.00003 -0.00000 -0.00000 0.00005 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00004 0.00001 0.00005 -0.00005 0.00015 -0.00010 -0.00006 -0.00000 0.00000 0.00002 0.00003 -0.00009 0.00010 0.00012 -0.00020 0.00003 -0.00000 0.00005 0.00001 -0.00001 -0.00001 -0.00005 0.00003 0.00002 -0.00000 0.00007 0.00001 -0.00012 0.00007 0.00012 -0.00006 -0.00005 -0.00002 -0.00006 -0.00006 0.00018 -0.00003 -0.00005 -0.00002 -0.00001 0.00003 0.00008 0.00001 -0.00003 -0.00004 -0.00005 0.00006 0.00002 0.00004 -0.00006 -0.00004 -0.00002 -0.00002 -0.00002 0.00005 0.00001 0.00000 -0.00003 0.00004 -0.00003 -0.00000 0.00003 -0.00001 0.00003 -0.00002 0.00001 -0.00004 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-0.00042 -0.00044 -0.00045 -0.00030 -0.00028 -0.00024 -0.00027 -0.00025 -0.00022 -0.00024 -0.00023 -0.00019 0.00251 0.00250 0.00249 0.00249 0.00244 0.00243 0.00002 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00000 -0.00002 0.00008 0.00002 0.00027 0.00022 -0.00002 -0.00004 -0.00001 -0.00003 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00004 0.00003 0.00005 0.00003 0.00004 -0.00015 -0.00003 0.00001 0.00001 0.00011 0.00005 0.00002 0.00003 0.00001 0.00002 0.00002 -0.00001 -0.00003 -0.00006 -0.00004 -0.00002 0.00001 0.00004 0.00002 -0.00001 0.00003 0.00003 0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 0.00003 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00003 -0.00000 -0.00003 0.00005 0.00003 -0.00000 -0.00000 0.00005 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00004 0.00001 0.00005 -0.00005 0.00015 -0.00010 -0.00006 -0.00000 0.00000 0.00002 0.00003 -0.00009 0.00010 0.00012 -0.00020 0.00003 -0.00000 0.00005 0.00001 -0.00001 -0.00001 -0.00005 0.00003 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2.06662 2.05880 2.90881 2.06758 2.06814 2.85161 2.06854 2.06844 2.64497 2.64484 2.58347 2.03413 2.03810 2.63459 2.05027 2.63466 2.05029 2.03797 2.62791 2.04624 2.62775 2.04621 1.88209 1.92411 2.09245 2.26655 2.22868 2.17588 1.87200 1.84034 1.78705 1.92475 1.86518 1.91702 1.95844 1.99873 1.71880 1.92774 2.01153 1.92045 1.92054 1.95108 1.82417 1.89082 1.93688 1.95896 1.93889 1.91233 1.98444 1.89690 1.88273 1.91517 1.91199 1.86888 1.94296 1.89890 1.91519 1.89793 1.91097 1.89722 1.94230 1.93412 1.90286 1.89901 1.88776 1.89669 1.94380 1.87951 1.96081 1.89076 1.90943 1.87683 1.94625 1.92442 1.92060 1.89862 1.90414 1.86793 2.19425 2.05607 2.03265 1.95404 1.90420 1.90413 1.91394 1.91409 1.87156 2.10883 2.10970 2.06376 1.83743 2.12886 2.31654 1.94598 2.12608 2.21104 2.11847 2.08708 2.07764 2.11840 2.08714 2.07764 1.92887 2.12638 2.22791 2.07236 2.10611 2.10471 2.07246 2.10649 2.10423 2.08143 2.08083 2.12092 0.49896 -1.54037 2.56022 -0.73979 -2.83153 1.35154 -0.07592 1.96895 -2.06981 3.05411 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-0.00136 -0.00081 3.13759 3.13964 0.00123 0.00072 -3.13769 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000006 0.005406 0.001152 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.062350e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2290.4337696803 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 -0.0594737856 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 9.199362 0.000000 10.807602 4.171083 0.000000 10.617743 2.293861 2.283356 0.000000 12.610589 4.640151 2.295777 2.367745 0.000000 14.480097 6.620058 4.217514 4.433744 2.217498 0.000000 9.193894 1.430553 2.824618 1.512292 3.778719 5.882416 0.000000 11.323069 2.343507 3.710480 1.507875 2.951102 4.597903 2.477692 0.000000 10.191722 1.428157 4.520294 2.304347 4.317967 5.988675 2.310294 1.534276 0.000000 8.269107 2.436651 3.086059 2.496052 4.391066 6.286707 1.537940 3.494848 3.094307 0.000000 9.143058 2.371808 3.025303 2.518703 4.389307 6.603184 1.521851 3.564244 3.551411 2.573662 0.000000 12.200446 3.019563 4.435780 2.497759 3.487862 5.055940 3.333350 1.532965 2.513057 4.673779 3.889870 0.000000 12.254744 3.667713 4.349750 2.563868 2.957637 3.876038 3.732794 1.527812 2.508918 4.352933 4.957080 2.534380 0.000000 6.762699 3.035731 4.350026 3.882920 5.882851 7.810300 2.568694 4.754859 3.994915 1.530163 3.068554 5.794876 5.712339 0.000000 11.217601 3.562540 1.229495 1.335806 1.448313 3.600684 2.466620 2.576910 3.608567 3.075551 3.051501 3.340800 3.170243 4.513918 0.000000 6.071272 4.387771 5.222713 5.027904 6.773897 8.478704 3.925009 5.875966 5.093990 2.537364 4.535836 7.085265 6.568823 1.539278 5.497305 0.000000 4.563047 5.376017 6.543363 6.353199 8.204621 9.968288 5.093152 7.154828 6.219443 3.881997 5.447624 8.259720 7.940692 2.526550 6.877439 1.509000 0.000000 13.719163 5.384076 3.299669 3.275499 1.384198 2.261308 4.681557 3.535103 5.038233 5.557941 5.037573 3.482427 3.554075 7.000702 2.542712 8.016684 9.405863 0.000000 13.169613 5.564055 3.108068 3.357826 1.366038 1.316508 4.728811 3.765524 5.039105 5.005007 5.536385 4.517164 3.225378 6.523834 2.492889 7.164787 8.654220 2.214496 0.000000 4.028177 5.731688 7.609050 7.068694 9.073638 10.821712 5.783823 7.632040 6.478341 4.704750 6.236905 8.706282 8.387520 3.348430 7.778730 2.529913 1.399670 10.251485 9.523647 0.000000 4.027909 6.311845 6.955548 7.133922 8.861392 10.663322 5.849810 8.107306 7.298179 4.705623 5.896800 9.130614 8.974257 3.361345 7.494333 2.530596 1.399564 10.029713 9.352617 2.402486 0.000000 14.796018 6.518744 4.290768 4.380097 2.186814 1.384763 5.849344 4.467304 5.978995 6.562812 6.340199 4.500118 4.033686 8.059220 3.602152 8.938584 10.382641 1.367095 2.149801 11.228053 11.039101 0.000000 2.734854 6.888721 8.841081 8.347811 10.391485 12.183636 6.997221 8.908051 7.709752 6.002905 7.280511 9.899782 9.722614 4.565910 9.063004 3.818459 2.436149 11.541341 10.882866 1.394137 2.788256 12.556020 0.000000 2.734313 7.383196 8.279516 8.403656 10.204802 12.041775 7.052377 9.322506 8.417163 6.003587 6.988303 10.278630 10.238127 4.575450 8.817621 3.818931 2.436069 11.342803 10.732027 2.788148 1.394211 12.385635 2.426799 0.000000 1.771382 7.617829 9.117387 8.926428 10.884266 12.723960 7.538150 9.661762 8.579169 6.536885 7.596016 10.610403 10.554541 5.050287 9.507347 4.299965 2.791668 12.022131 11.411945 2.396201 2.396240 13.069977 1.390641 1.390528 0.000000 10.593564 2.050157 5.519167 3.258886 5.136409 6.689627 3.237516 2.191696 1.088713 4.091085 4.269885 2.625690 2.996746 4.796215 4.559029 5.899808 6.889746 5.667394 5.867567 6.968597 8.006540 6.572854 8.116510 9.032037 9.061980 0.000000 9.886059 2.087785 4.753218 2.751976 4.603154 6.084201 2.719219 2.182358 1.095186 2.935360 4.154379 3.451570 2.602171 3.812258 3.917327 4.623012 5.799115 5.517371 5.065707 6.003784 6.981903 6.316460 7.292358 8.124560 8.239632 1.784294 0.000000 8.618104 3.360924 2.431074 2.716840 4.086059 5.902356 2.151777 3.983342 3.936197 1.090989 2.868572 5.148067 4.697950 2.158475 2.785677 2.806275 4.192510 5.318547 4.600350 5.236176 4.789912 6.259229 6.509653 6.152733 6.878420 4.988171 3.778181 0.000000 8.605643 2.636245 3.605715 2.672216 4.433933 6.090062 2.143731 3.314591 2.796019 1.094186 3.486795 4.701186 3.851832 2.158514 3.344881 2.722257 4.142530 5.667052 4.821150 4.778630 5.172621 6.521455 6.149143 6.463166 6.857071 3.789186 2.276780 1.757509 0.000000 9.208656 3.330952 2.520160 2.916078 4.334211 6.502758 2.169192 4.224941 4.406981 2.773936 1.088377 4.625195 5.476668 3.276619 2.976942 4.563726 5.489357 5.027613 5.423626 6.473904 5.736761 6.291728 7.501460 6.868697 7.656095 5.227936 4.885948 2.648928 3.786937 0.000000 8.301555 2.541641 4.021148 3.433087 5.452692 7.660033 2.139027 4.298008 3.926054 2.886910 1.090878 4.593063 5.727383 2.815889 4.096765 4.313902 4.957020 6.107693 6.566396 5.637338 5.354139 7.412904 6.554064 6.309540 6.836346 4.504712 4.486649 3.360372 3.822283 1.771357 0.000000 10.065418 2.665996 3.358603 2.655924 4.294660 6.486175 2.151254 3.446701 3.676000 3.499648 1.091105 3.332562 4.904023 4.105629 3.177414 5.594411 6.497325 4.649226 5.573991 7.214549 6.951570 6.003879 8.230199 7.998242 8.567470 4.226475 4.493550 3.792047 4.282902 1.779768 1.773100 0.000000 12.998011 3.915300 4.303008 2.813175 3.012196 4.404141 3.914218 2.179091 3.469951 5.232444 4.305704 1.089172 2.823154 6.464199 3.225126 7.734738 8.970197 2.634152 4.074801 9.529721 9.762552 3.633510 10.744197 10.953279 11.385423 3.687358 4.314082 5.510268 5.313411 4.848160 5.147992 3.646376 0.000000 11.685149 2.705135 4.526780 2.712813 4.077156 5.877770 3.102338 2.175047 2.708338 4.590060 3.294458 1.091634 3.482904 5.507764 3.621536 6.920503 7.967658 4.077073 5.254468 8.406346 8.754204 5.249159 9.516750 9.828388 10.159121 2.762108 3.774319 5.124148 4.826215 4.130274 3.867030 2.580931 1.773292 0.000000 12.724251 3.570312 5.474766 3.435980 4.339629 5.609738 4.185012 2.153361 2.791177 5.448442 4.828233 1.092980 2.734450 6.498379 4.337029 7.745211 8.879584 4.244512 5.203378 9.184349 9.840064 5.066554 10.357419 10.948794 11.166478 2.495640 3.667655 6.024489 5.331189 5.640994 5.411527 4.276069 1.767221 1.774924 0.000000 11.862528 3.909868 4.192406 2.724220 3.043777 3.815146 3.780887 2.177123 2.836386 4.003399 5.144345 3.481409 1.091219 5.385703 3.162457 6.020983 7.445293 3.959929 2.978226 7.931195 8.495096 4.320707 9.301969 9.792020 10.132016 3.519695 2.524617 4.247316 3.329701 5.542057 5.899075 5.306631 3.763383 4.323071 3.778318 0.000000 12.546749 3.996093 5.397858 3.447960 4.022738 4.734801 4.403746 2.131990 2.632473 5.021676 5.653343 2.849214 1.093595 6.242729 4.219816 7.071195 8.367655 4.472216 4.228323 8.646170 9.494429 4.858327 9.949544 10.702204 10.887177 2.740598 2.664599 5.519718 4.416699 6.300037 6.303427 5.562210 3.307828 3.795423 2.618877 1.771308 0.000000 13.196509 4.505823 4.447213 3.024681 2.565534 3.062207 4.406207 2.187856 3.468116 5.116010 5.452340 2.710401 1.089464 6.549373 3.258164 7.428007 8.835630 2.841692 2.729962 9.366132 9.798425 3.099121 10.707419 11.091328 11.484333 3.896015 3.676076 5.296286 4.717498 5.863895 6.330487 5.260789 2.568972 3.754040 2.922013 1.779788 1.760920 0.000000 6.570249 3.499802 4.353546 4.244689 6.160876 8.189347 2.862399 5.282984 4.670208 2.167502 2.785807 6.136878 6.383388 1.094111 4.725947 2.156614 2.739457 7.190038 6.923033 3.719599 3.123210 8.327169 4.729237 4.271164 4.936467 5.447789 4.680766 2.479976 3.065929 2.792277 2.359697 3.849557 6.726982 5.701169 6.927730 6.143796 6.987761 7.130358 0.000000 6.593314 2.684192 5.083638 4.159230 6.370813 8.322558 2.768554 4.731493 3.680476 2.164902 3.299561 5.667820 5.757588 1.094403 5.042554 2.160905 2.755674 7.405524 7.074456 3.119517 3.755462 8.496473 4.275945 4.764400 4.958627 4.281816 3.545565 3.063355 2.544926 3.804027 2.830356 4.203370 6.475865 5.310868 6.234169 5.548448 6.117850 6.678565 1.759546 0.000000 6.535223 4.973349 4.880743 5.148792 6.582899 8.186393 4.220667 6.179278 5.639821 2.751304 4.753961 7.422582 6.785206 2.161113 5.349662 1.094610 2.141675 7.864983 6.874329 3.376486 2.672146 8.721242 4.547995 4.047371 4.792474 6.551272 5.174268 2.574395 3.008903 4.538326 4.694685 5.829148 7.943982 7.312968 8.171793 6.154674 7.412463 7.540931 2.503506 3.060449 0.000000 6.535331 4.444653 5.558502 5.094331 6.799467 8.341631 4.168358 5.730135 4.863326 2.762004 5.078754 7.052859 6.218323 2.160995 5.649074 1.094574 2.141737 8.081303 7.048612 2.677079 3.372596 8.903556 4.050574 4.545080 4.792461 5.627905 4.188248 3.155435 2.493339 5.229662 4.949613 6.075939 7.747252 7.023317 7.605235 5.580518 6.615455 7.134447 3.057182 2.498696 1.762455 0.000000 13.705461 5.267534 3.540451 3.397117 2.156976 3.320815 4.642913 3.643238 5.092212 5.739920 4.724990 3.192056 4.016226 7.079193 2.850481 8.242150 9.550742 1.076418 3.237759 10.378119 10.123611 2.241590 11.613109 11.383900 12.056653 5.623150 5.754285 5.583831 5.994046 4.770342 5.759443 4.135558 2.240396 3.570902 3.998822 4.595072 4.851422 3.406328 7.154998 7.411438 8.158024 8.400790 0.000000 12.643389 5.605451 3.213357 3.544795 2.140697 2.143104 4.733851 4.045264 5.079609 4.675607 5.695408 5.081258 3.425262 6.155408 2.774500 6.586495 8.090941 3.241980 1.078519 8.962459 8.813581 3.203966 10.334012 10.203898 10.874990 5.984123 4.884369 4.208276 4.361109 5.547390 6.656421 5.928987 4.829124 5.793683 5.747846 2.831069 4.389758 3.205298 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9.095639 4.626293 10.006300 11.443392 2.198456 3.175537 12.278541 12.091410 1.078446 13.601478 13.431083 14.116785 7.343756 7.236524 7.320353 7.572605 7.197091 8.300258 6.795180 4.170857 5.879198 5.580344 5.225956 5.547644 3.826825 9.339604 9.503367 9.794548 9.971279 2.757112 4.193729 11.984822 11.640255 0.000000 2.873574 7.393218 9.693899 9.013021 11.121143 12.891584 7.676446 9.428929 8.129768 6.757159 8.020547 10.390473 10.209088 5.364365 9.822064 4.686626 3.417383 12.252894 11.606728 2.157860 3.871073 13.259896 1.082824 3.406669 2.153821 8.415877 7.690720 7.358523 6.807046 8.341545 7.262460 8.917759 11.292966 10.012451 10.752324 9.816179 10.329432 11.231914 5.610891 4.912397 5.490765 4.750967 12.317044 11.060893 2.473272 4.956001 14.295003 0.000000 2.872230 8.195330 8.771877 9.104732 10.810877 12.653587 7.765552 10.114028 9.290077 6.758474 7.546265 11.023067 11.066115 5.378942 9.418380 4.687533 3.417426 11.920231 11.355519 3.870948 2.158126 12.973230 3.406492 1.082807 2.153428 9.931830 9.048648 6.793071 7.304469 7.312808 6.868283 8.535879 11.643552 10.532432 11.744642 10.627240 11.586067 11.873780 4.917379 5.652910 4.746441 5.486682 11.932243 10.845124 4.955869 2.473662 14.006997 4.298792 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6034780 0.0650673 0.0627207 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= 1.40D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 8.09D-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= 703 703 703 703 703 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.77148478338 -1513.77148478 1 1.508081215076e+03 -8.124749476018e+03 2.812510669209e+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. 15261 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= 740000000 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= 2.70D+02 5.83D+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= 4.09D+01 1.04D+00. 147 vectors produced by pass 2 Test12= 5.81D-14 1.00D-09 XBig12= 2.73D-01 4.46D-02. 147 vectors produced by pass 3 Test12= 5.81D-14 1.00D-09 XBig12= 1.44D-03 3.82D-03. 147 vectors produced by pass 4 Test12= 5.81D-14 1.00D-09 XBig12= 4.39D-06 2.37D-04. 133 vectors produced by pass 5 Test12= 5.81D-14 1.00D-09 XBig12= 9.19D-09 1.05D-05. 46 vectors produced by pass 6 Test12= 5.81D-14 1.00D-09 XBig12= 1.27D-11 2.87D-07. 3 vectors produced by pass 7 Test12= 5.81D-14 1.00D-09 XBig12= 1.47D-14 1.38D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 917 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 367.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 430.823 -15.443 352.400 -26.768 -18.291 320.448 428.501 -15.530 368.254 -29.144 -21.291 333.323 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT161057.600S Thu Dec 2 07:26:46 2021 4.88367708e-01 2.38161956e+00 -2.96029973e-01 4.30822895e+02 -1.54434644e+01 3.52400375e+02 -2.67683262e+01 -1.82914949e+01 3.20447567e+02 0.0003 0.0009 0.0010 1.8943 3.9476 10.9200 16.9193 19.8877 25.4862 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 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AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 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/CONF278/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 CONF278 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 2290.4337696803 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 -0.0594737856 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 9.199362 0.000000 10.807602 4.171083 0.000000 10.617743 2.293861 2.283356 0.000000 12.610589 4.640151 2.295777 2.367745 0.000000 14.480097 6.620058 4.217514 4.433744 2.217498 0.000000 9.193894 1.430553 2.824618 1.512292 3.778719 5.882416 0.000000 11.323069 2.343507 3.710480 1.507875 2.951102 4.597903 2.477692 0.000000 10.191722 1.428157 4.520294 2.304347 4.317967 5.988675 2.310294 1.534276 0.000000 8.269107 2.436651 3.086059 2.496052 4.391066 6.286707 1.537940 3.494848 3.094307 0.000000 9.143058 2.371808 3.025303 2.518703 4.389307 6.603184 1.521851 3.564244 3.551411 2.573662 0.000000 12.200446 3.019563 4.435780 2.497759 3.487862 5.055940 3.333350 1.532965 2.513057 4.673779 3.889870 0.000000 12.254744 3.667713 4.349750 2.563868 2.957637 3.876038 3.732794 1.527812 2.508918 4.352933 4.957080 2.534380 0.000000 6.762699 3.035731 4.350026 3.882920 5.882851 7.810300 2.568694 4.754859 3.994915 1.530163 3.068554 5.794876 5.712339 0.000000 11.217601 3.562540 1.229495 1.335806 1.448313 3.600684 2.466620 2.576910 3.608567 3.075551 3.051501 3.340800 3.170243 4.513918 0.000000 6.071272 4.387771 5.222713 5.027904 6.773897 8.478704 3.925009 5.875966 5.093990 2.537364 4.535836 7.085265 6.568823 1.539278 5.497305 0.000000 4.563047 5.376017 6.543363 6.353199 8.204621 9.968288 5.093152 7.154828 6.219443 3.881997 5.447624 8.259720 7.940692 2.526550 6.877439 1.509000 0.000000 13.719163 5.384076 3.299669 3.275499 1.384198 2.261308 4.681557 3.535103 5.038233 5.557941 5.037573 3.482427 3.554075 7.000702 2.542712 8.016684 9.405863 0.000000 13.169613 5.564055 3.108068 3.357826 1.366038 1.316508 4.728811 3.765524 5.039105 5.005007 5.536385 4.517164 3.225378 6.523834 2.492889 7.164787 8.654220 2.214496 0.000000 4.028177 5.731688 7.609050 7.068694 9.073638 10.821712 5.783823 7.632040 6.478341 4.704750 6.236905 8.706282 8.387520 3.348430 7.778730 2.529913 1.399670 10.251485 9.523647 0.000000 4.027909 6.311845 6.955548 7.133922 8.861392 10.663322 5.849810 8.107306 7.298179 4.705623 5.896800 9.130614 8.974257 3.361345 7.494333 2.530596 1.399564 10.029713 9.352617 2.402486 0.000000 14.796018 6.518744 4.290768 4.380097 2.186814 1.384763 5.849344 4.467304 5.978995 6.562812 6.340199 4.500118 4.033686 8.059220 3.602152 8.938584 10.382641 1.367095 2.149801 11.228053 11.039101 0.000000 2.734854 6.888721 8.841081 8.347811 10.391485 12.183636 6.997221 8.908051 7.709752 6.002905 7.280511 9.899782 9.722614 4.565910 9.063004 3.818459 2.436149 11.541341 10.882866 1.394137 2.788256 12.556020 0.000000 2.734313 7.383196 8.279516 8.403656 10.204802 12.041775 7.052377 9.322506 8.417163 6.003587 6.988303 10.278630 10.238127 4.575450 8.817621 3.818931 2.436069 11.342803 10.732027 2.788148 1.394211 12.385635 2.426799 0.000000 1.771382 7.617829 9.117387 8.926428 10.884266 12.723960 7.538150 9.661762 8.579169 6.536885 7.596016 10.610403 10.554541 5.050287 9.507347 4.299965 2.791668 12.022131 11.411945 2.396201 2.396240 13.069977 1.390641 1.390528 0.000000 10.593564 2.050157 5.519167 3.258886 5.136409 6.689627 3.237516 2.191696 1.088713 4.091085 4.269885 2.625690 2.996746 4.796215 4.559029 5.899808 6.889746 5.667394 5.867567 6.968597 8.006540 6.572854 8.116510 9.032037 9.061980 0.000000 9.886059 2.087785 4.753218 2.751976 4.603154 6.084201 2.719219 2.182358 1.095186 2.935360 4.154379 3.451570 2.602171 3.812258 3.917327 4.623012 5.799115 5.517371 5.065707 6.003784 6.981903 6.316460 7.292358 8.124560 8.239632 1.784294 0.000000 8.618104 3.360924 2.431074 2.716840 4.086059 5.902356 2.151777 3.983342 3.936197 1.090989 2.868572 5.148067 4.697950 2.158475 2.785677 2.806275 4.192510 5.318547 4.600350 5.236176 4.789912 6.259229 6.509653 6.152733 6.878420 4.988171 3.778181 0.000000 8.605643 2.636245 3.605715 2.672216 4.433933 6.090062 2.143731 3.314591 2.796019 1.094186 3.486795 4.701186 3.851832 2.158514 3.344881 2.722257 4.142530 5.667052 4.821150 4.778630 5.172621 6.521455 6.149143 6.463166 6.857071 3.789186 2.276780 1.757509 0.000000 9.208656 3.330952 2.520160 2.916078 4.334211 6.502758 2.169192 4.224941 4.406981 2.773936 1.088377 4.625195 5.476668 3.276619 2.976942 4.563726 5.489357 5.027613 5.423626 6.473904 5.736761 6.291728 7.501460 6.868697 7.656095 5.227936 4.885948 2.648928 3.786937 0.000000 8.301555 2.541641 4.021148 3.433087 5.452692 7.660033 2.139027 4.298008 3.926054 2.886910 1.090878 4.593063 5.727383 2.815889 4.096765 4.313902 4.957020 6.107693 6.566396 5.637338 5.354139 7.412904 6.554064 6.309540 6.836346 4.504712 4.486649 3.360372 3.822283 1.771357 0.000000 10.065418 2.665996 3.358603 2.655924 4.294660 6.486175 2.151254 3.446701 3.676000 3.499648 1.091105 3.332562 4.904023 4.105629 3.177414 5.594411 6.497325 4.649226 5.573991 7.214549 6.951570 6.003879 8.230199 7.998242 8.567470 4.226475 4.493550 3.792047 4.282902 1.779768 1.773100 0.000000 12.998011 3.915300 4.303008 2.813175 3.012196 4.404141 3.914218 2.179091 3.469951 5.232444 4.305704 1.089172 2.823154 6.464199 3.225126 7.734738 8.970197 2.634152 4.074801 9.529721 9.762552 3.633510 10.744197 10.953279 11.385423 3.687358 4.314082 5.510268 5.313411 4.848160 5.147992 3.646376 0.000000 11.685149 2.705135 4.526780 2.712813 4.077156 5.877770 3.102338 2.175047 2.708338 4.590060 3.294458 1.091634 3.482904 5.507764 3.621536 6.920503 7.967658 4.077073 5.254468 8.406346 8.754204 5.249159 9.516750 9.828388 10.159121 2.762108 3.774319 5.124148 4.826215 4.130274 3.867030 2.580931 1.773292 0.000000 12.724251 3.570312 5.474766 3.435980 4.339629 5.609738 4.185012 2.153361 2.791177 5.448442 4.828233 1.092980 2.734450 6.498379 4.337029 7.745211 8.879584 4.244512 5.203378 9.184349 9.840064 5.066554 10.357419 10.948794 11.166478 2.495640 3.667655 6.024489 5.331189 5.640994 5.411527 4.276069 1.767221 1.774924 0.000000 11.862528 3.909868 4.192406 2.724220 3.043777 3.815146 3.780887 2.177123 2.836386 4.003399 5.144345 3.481409 1.091219 5.385703 3.162457 6.020983 7.445293 3.959929 2.978226 7.931195 8.495096 4.320707 9.301969 9.792020 10.132016 3.519695 2.524617 4.247316 3.329701 5.542057 5.899075 5.306631 3.763383 4.323071 3.778318 0.000000 12.546749 3.996093 5.397858 3.447960 4.022738 4.734801 4.403746 2.131990 2.632473 5.021676 5.653343 2.849214 1.093595 6.242729 4.219816 7.071195 8.367655 4.472216 4.228323 8.646170 9.494429 4.858327 9.949544 10.702204 10.887177 2.740598 2.664599 5.519718 4.416699 6.300037 6.303427 5.562210 3.307828 3.795423 2.618877 1.771308 0.000000 13.196509 4.505823 4.447213 3.024681 2.565534 3.062207 4.406207 2.187856 3.468116 5.116010 5.452340 2.710401 1.089464 6.549373 3.258164 7.428007 8.835630 2.841692 2.729962 9.366132 9.798425 3.099121 10.707419 11.091328 11.484333 3.896015 3.676076 5.296286 4.717498 5.863895 6.330487 5.260789 2.568972 3.754040 2.922013 1.779788 1.760920 0.000000 6.570249 3.499802 4.353546 4.244689 6.160876 8.189347 2.862399 5.282984 4.670208 2.167502 2.785807 6.136878 6.383388 1.094111 4.725947 2.156614 2.739457 7.190038 6.923033 3.719599 3.123210 8.327169 4.729237 4.271164 4.936467 5.447789 4.680766 2.479976 3.065929 2.792277 2.359697 3.849557 6.726982 5.701169 6.927730 6.143796 6.987761 7.130358 0.000000 6.593314 2.684192 5.083638 4.159230 6.370813 8.322558 2.768554 4.731493 3.680476 2.164902 3.299561 5.667820 5.757588 1.094403 5.042554 2.160905 2.755674 7.405524 7.074456 3.119517 3.755462 8.496473 4.275945 4.764400 4.958627 4.281816 3.545565 3.063355 2.544926 3.804027 2.830356 4.203370 6.475865 5.310868 6.234169 5.548448 6.117850 6.678565 1.759546 0.000000 6.535223 4.973349 4.880743 5.148792 6.582899 8.186393 4.220667 6.179278 5.639821 2.751304 4.753961 7.422582 6.785206 2.161113 5.349662 1.094610 2.141675 7.864983 6.874329 3.376486 2.672146 8.721242 4.547995 4.047371 4.792474 6.551272 5.174268 2.574395 3.008903 4.538326 4.694685 5.829148 7.943982 7.312968 8.171793 6.154674 7.412463 7.540931 2.503506 3.060449 0.000000 6.535331 4.444653 5.558502 5.094331 6.799467 8.341631 4.168358 5.730135 4.863326 2.762004 5.078754 7.052859 6.218323 2.160995 5.649074 1.094574 2.141737 8.081303 7.048612 2.677079 3.372596 8.903556 4.050574 4.545080 4.792461 5.627905 4.188248 3.155435 2.493339 5.229662 4.949613 6.075939 7.747252 7.023317 7.605235 5.580518 6.615455 7.134447 3.057182 2.498696 1.762455 0.000000 13.705461 5.267534 3.540451 3.397117 2.156976 3.320815 4.642913 3.643238 5.092212 5.739920 4.724990 3.192056 4.016226 7.079193 2.850481 8.242150 9.550742 1.076418 3.237759 10.378119 10.123611 2.241590 11.613109 11.383900 12.056653 5.623150 5.754285 5.583831 5.994046 4.770342 5.759443 4.135558 2.240396 3.570902 3.998822 4.595072 4.851422 3.406328 7.154998 7.411438 8.158024 8.400790 0.000000 12.643389 5.605451 3.213357 3.544795 2.140697 2.143104 4.733851 4.045264 5.079609 4.675607 5.695408 5.081258 3.425262 6.155408 2.774500 6.586495 8.090941 3.241980 1.078519 8.962459 8.813581 3.203966 10.334012 10.203898 10.874990 5.984123 4.884369 4.208276 4.361109 5.547390 6.656421 5.928987 4.829124 5.793683 5.747846 2.831069 4.389758 3.205298 6.643003 6.767493 6.235526 6.390682 4.215904 0.000000 4.877051 5.357362 7.621427 6.800231 8.843002 10.518362 5.604297 7.169815 5.917360 4.582944 6.271175 8.276727 7.826767 3.418503 7.624449 2.731673 2.153008 10.014660 9.248575 1.084957 3.388867 10.946231 2.142258 3.873080 3.377123 6.323860 5.353790 5.258229 4.443473 6.645769 5.738738 7.191403 9.154712 8.055374 8.651333 7.374749 7.974235 8.850439 4.047312 2.988412 3.704169 2.481944 10.176331 8.684308 0.000000 4.876580 6.417214 6.410233 6.920953 8.450053 10.225548 5.725450 8.047790 7.428775 4.584700 5.653309 9.056655 8.913595 3.441216 7.097723 2.732938 2.152971 9.605426 8.931601 3.388922 1.084963 10.597620 3.873193 2.142323 3.377128 8.231061 7.165692 4.433993 5.171793 5.300383 5.232198 6.713085 9.582954 8.692044 9.855213 8.422030 9.543087 9.650270 3.015625 4.091368 2.472579 3.697945 9.707867 8.407945 4.290334 0.000000 15.835189 7.421303 5.286905 5.357382 3.241483 2.157746 6.821693 5.320734 6.847879 7.608776 7.233752 5.134669 4.847297 9.095639 4.626293 10.006300 11.443392 2.198456 3.175537 12.278541 12.091410 1.078446 13.601478 13.431083 14.116785 7.343756 7.236524 7.320353 7.572605 7.197091 8.300258 6.795180 4.170857 5.879198 5.580344 5.225956 5.547644 3.826825 9.339604 9.503367 9.794548 9.971279 2.757112 4.193729 11.984822 11.640255 0.000000 2.873574 7.393218 9.693899 9.013021 11.121143 12.891584 7.676446 9.428929 8.129768 6.757159 8.020547 10.390473 10.209088 5.364365 9.822064 4.686626 3.417383 12.252894 11.606728 2.157860 3.871073 13.259896 1.082824 3.406669 2.153821 8.415877 7.690720 7.358523 6.807046 8.341545 7.262460 8.917759 11.292966 10.012451 10.752324 9.816179 10.329432 11.231914 5.610891 4.912397 5.490765 4.750967 12.317044 11.060893 2.473272 4.956001 14.295003 0.000000 2.872230 8.195330 8.771877 9.104732 10.810877 12.653587 7.765552 10.114028 9.290077 6.758474 7.546265 11.023067 11.066115 5.378942 9.418380 4.687533 3.417426 11.920231 11.355519 3.870948 2.158126 12.973230 3.406492 1.082807 2.153428 9.931830 9.048648 6.793071 7.304469 7.312808 6.868283 8.535879 11.643552 10.532432 11.744642 10.627240 11.586067 11.873780 4.917379 5.652910 4.746441 5.486682 11.932243 10.845124 4.955869 2.473662 14.006997 4.298792 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6034780 0.0650673 0.0627207 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= 1.40D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 8.09D-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= 703 703 703 703 703 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.77148478330 -1513.77148478 1 1.508081214402e+03 -8.124749476384e+03 2.812510670249e+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. PT1521.700S Thu Dec 2 07:27:57 2021 GINC-DEPAZ15 PAULAPLA 02-Dec-2021 0 Wavefunction oxpoconazole CONF278 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.7714848 RMSD=3.701e-09 Dipole=1.7070528,1.661268,-0.5695682 Quadrupole=7.7790227,-24.3954329,16.6164102,25.7705695,4.8586053,-9.7133453 PG=C01 [X(C19H24Cl1N3O2)] 0 -6.5944419249 4.6475003796 0.5790277205 0 1.8842105661 1.0921969853 0.2619742285 0 1.0899978952 -2.9424799189 0.9609295987 0 2.2813930428 -1.1649060676 0.1643588463 0 3.1195589974 -3.3714211971 -0.0226784093 0 4.0732630773 -4.9777868982 -1.2173896004 0 1.2508887448 -0.1460523816 0.5968230617 0 3.4429856421 -0.4787031939 -0.5090757322 0 2.7568487187 0.8523928667 -0.8428464128 0 -0.0368918897 -0.325518181 -0.2245611726 0 1.042935284 -0.1419920819 2.1043933539 0 4.581054393 -0.2465246408 0.4913617525 0 3.9410654011 -1.1465219685 -1.7897569698 0 -1.1221459031 0.7029660298 0.100773454 0 2.0813154167 -2.4615790058 0.4153273629 0 -2.3292074092 0.5682034428 -0.8448577967 0 -3.4130378527 1.5673489411 -0.5222132199 0 4.2829286222 -3.7127552022 0.6452027822 0 3.0369400118 -4.1708765012 -1.1272616868 0 -3.4020827256 2.8460701976 -1.0912728465 0 -4.4240119075 1.2593549287 0.3953116345 0 4.8560034704 -4.6978092389 -0.1099153745 0 -4.3686553541 3.7953478828 -0.7622917444 0 -5.4008759287 2.1926842248 0.7394877478 0 -5.3578094593 3.4528401914 0.1532110049 0 3.4651944868 1.6768188811 -0.9050094079 0 2.1933677929 0.7813617935 -1.7792632185 0 -0.4213017769 -1.3325316317 -0.0560078447 0 0.2279561542 -0.2557062476 -1.2839123327 0 0.445996408 -0.9941216875 2.4239302024 0 0.5230986335 0.7751258002 2.384891549 0 2.0097030466 -0.1647377122 2.6097175802 0 5.01699653 -1.188997977 0.8199873014 0 4.223095887 0.2996235362 1.3661484805 0 5.3655245484 0.3416706814 0.0084136855 0 3.1100667579 -1.4845266038 -2.4110083878 0 4.5108798186 -0.4020017457 -2.3527411241 0 4.6064679694 -1.9851886508 -1.5877430589 0 -1.4664786264 0.5772705275 1.1316542212 0 -0.7153209237 1.7157317213 0.0200463612 0 -2.7306681672 -0.4474326699 -0.7708052116 0 -1.9931267674 0.7096334614 -1.8769140152 0 4.563262396 -3.248886178 1.5752105674 0 2.211347961 -4.1028212729 -1.8178917175 0 -2.6284543996 3.1078213062 -1.805497728 0 -4.4535260856 0.2743421187 0.8492105133 0 5.7781691902 -5.2229058433 0.0822558213 0 -4.3516335336 4.7799808651 -1.212531441 0 -6.1802778767 1.9413496611 1.447890218 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/CONF278/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 CONF278 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 2290.4337696803 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 -0.0594737856 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 9.199362 0.000000 10.807602 4.171083 0.000000 10.617743 2.293861 2.283356 0.000000 12.610589 4.640151 2.295777 2.367745 0.000000 14.480097 6.620058 4.217514 4.433744 2.217498 0.000000 9.193894 1.430553 2.824618 1.512292 3.778719 5.882416 0.000000 11.323069 2.343507 3.710480 1.507875 2.951102 4.597903 2.477692 0.000000 10.191722 1.428157 4.520294 2.304347 4.317967 5.988675 2.310294 1.534276 0.000000 8.269107 2.436651 3.086059 2.496052 4.391066 6.286707 1.537940 3.494848 3.094307 0.000000 9.143058 2.371808 3.025303 2.518703 4.389307 6.603184 1.521851 3.564244 3.551411 2.573662 0.000000 12.200446 3.019563 4.435780 2.497759 3.487862 5.055940 3.333350 1.532965 2.513057 4.673779 3.889870 0.000000 12.254744 3.667713 4.349750 2.563868 2.957637 3.876038 3.732794 1.527812 2.508918 4.352933 4.957080 2.534380 0.000000 6.762699 3.035731 4.350026 3.882920 5.882851 7.810300 2.568694 4.754859 3.994915 1.530163 3.068554 5.794876 5.712339 0.000000 11.217601 3.562540 1.229495 1.335806 1.448313 3.600684 2.466620 2.576910 3.608567 3.075551 3.051501 3.340800 3.170243 4.513918 0.000000 6.071272 4.387771 5.222713 5.027904 6.773897 8.478704 3.925009 5.875966 5.093990 2.537364 4.535836 7.085265 6.568823 1.539278 5.497305 0.000000 4.563047 5.376017 6.543363 6.353199 8.204621 9.968288 5.093152 7.154828 6.219443 3.881997 5.447624 8.259720 7.940692 2.526550 6.877439 1.509000 0.000000 13.719163 5.384076 3.299669 3.275499 1.384198 2.261308 4.681557 3.535103 5.038233 5.557941 5.037573 3.482427 3.554075 7.000702 2.542712 8.016684 9.405863 0.000000 13.169613 5.564055 3.108068 3.357826 1.366038 1.316508 4.728811 3.765524 5.039105 5.005007 5.536385 4.517164 3.225378 6.523834 2.492889 7.164787 8.654220 2.214496 0.000000 4.028177 5.731688 7.609050 7.068694 9.073638 10.821712 5.783823 7.632040 6.478341 4.704750 6.236905 8.706282 8.387520 3.348430 7.778730 2.529913 1.399670 10.251485 9.523647 0.000000 4.027909 6.311845 6.955548 7.133922 8.861392 10.663322 5.849810 8.107306 7.298179 4.705623 5.896800 9.130614 8.974257 3.361345 7.494333 2.530596 1.399564 10.029713 9.352617 2.402486 0.000000 14.796018 6.518744 4.290768 4.380097 2.186814 1.384763 5.849344 4.467304 5.978995 6.562812 6.340199 4.500118 4.033686 8.059220 3.602152 8.938584 10.382641 1.367095 2.149801 11.228053 11.039101 0.000000 2.734854 6.888721 8.841081 8.347811 10.391485 12.183636 6.997221 8.908051 7.709752 6.002905 7.280511 9.899782 9.722614 4.565910 9.063004 3.818459 2.436149 11.541341 10.882866 1.394137 2.788256 12.556020 0.000000 2.734313 7.383196 8.279516 8.403656 10.204802 12.041775 7.052377 9.322506 8.417163 6.003587 6.988303 10.278630 10.238127 4.575450 8.817621 3.818931 2.436069 11.342803 10.732027 2.788148 1.394211 12.385635 2.426799 0.000000 1.771382 7.617829 9.117387 8.926428 10.884266 12.723960 7.538150 9.661762 8.579169 6.536885 7.596016 10.610403 10.554541 5.050287 9.507347 4.299965 2.791668 12.022131 11.411945 2.396201 2.396240 13.069977 1.390641 1.390528 0.000000 10.593564 2.050157 5.519167 3.258886 5.136409 6.689627 3.237516 2.191696 1.088713 4.091085 4.269885 2.625690 2.996746 4.796215 4.559029 5.899808 6.889746 5.667394 5.867567 6.968597 8.006540 6.572854 8.116510 9.032037 9.061980 0.000000 9.886059 2.087785 4.753218 2.751976 4.603154 6.084201 2.719219 2.182358 1.095186 2.935360 4.154379 3.451570 2.602171 3.812258 3.917327 4.623012 5.799115 5.517371 5.065707 6.003784 6.981903 6.316460 7.292358 8.124560 8.239632 1.784294 0.000000 8.618104 3.360924 2.431074 2.716840 4.086059 5.902356 2.151777 3.983342 3.936197 1.090989 2.868572 5.148067 4.697950 2.158475 2.785677 2.806275 4.192510 5.318547 4.600350 5.236176 4.789912 6.259229 6.509653 6.152733 6.878420 4.988171 3.778181 0.000000 8.605643 2.636245 3.605715 2.672216 4.433933 6.090062 2.143731 3.314591 2.796019 1.094186 3.486795 4.701186 3.851832 2.158514 3.344881 2.722257 4.142530 5.667052 4.821150 4.778630 5.172621 6.521455 6.149143 6.463166 6.857071 3.789186 2.276780 1.757509 0.000000 9.208656 3.330952 2.520160 2.916078 4.334211 6.502758 2.169192 4.224941 4.406981 2.773936 1.088377 4.625195 5.476668 3.276619 2.976942 4.563726 5.489357 5.027613 5.423626 6.473904 5.736761 6.291728 7.501460 6.868697 7.656095 5.227936 4.885948 2.648928 3.786937 0.000000 8.301555 2.541641 4.021148 3.433087 5.452692 7.660033 2.139027 4.298008 3.926054 2.886910 1.090878 4.593063 5.727383 2.815889 4.096765 4.313902 4.957020 6.107693 6.566396 5.637338 5.354139 7.412904 6.554064 6.309540 6.836346 4.504712 4.486649 3.360372 3.822283 1.771357 0.000000 10.065418 2.665996 3.358603 2.655924 4.294660 6.486175 2.151254 3.446701 3.676000 3.499648 1.091105 3.332562 4.904023 4.105629 3.177414 5.594411 6.497325 4.649226 5.573991 7.214549 6.951570 6.003879 8.230199 7.998242 8.567470 4.226475 4.493550 3.792047 4.282902 1.779768 1.773100 0.000000 12.998011 3.915300 4.303008 2.813175 3.012196 4.404141 3.914218 2.179091 3.469951 5.232444 4.305704 1.089172 2.823154 6.464199 3.225126 7.734738 8.970197 2.634152 4.074801 9.529721 9.762552 3.633510 10.744197 10.953279 11.385423 3.687358 4.314082 5.510268 5.313411 4.848160 5.147992 3.646376 0.000000 11.685149 2.705135 4.526780 2.712813 4.077156 5.877770 3.102338 2.175047 2.708338 4.590060 3.294458 1.091634 3.482904 5.507764 3.621536 6.920503 7.967658 4.077073 5.254468 8.406346 8.754204 5.249159 9.516750 9.828388 10.159121 2.762108 3.774319 5.124148 4.826215 4.130274 3.867030 2.580931 1.773292 0.000000 12.724251 3.570312 5.474766 3.435980 4.339629 5.609738 4.185012 2.153361 2.791177 5.448442 4.828233 1.092980 2.734450 6.498379 4.337029 7.745211 8.879584 4.244512 5.203378 9.184349 9.840064 5.066554 10.357419 10.948794 11.166478 2.495640 3.667655 6.024489 5.331189 5.640994 5.411527 4.276069 1.767221 1.774924 0.000000 11.862528 3.909868 4.192406 2.724220 3.043777 3.815146 3.780887 2.177123 2.836386 4.003399 5.144345 3.481409 1.091219 5.385703 3.162457 6.020983 7.445293 3.959929 2.978226 7.931195 8.495096 4.320707 9.301969 9.792020 10.132016 3.519695 2.524617 4.247316 3.329701 5.542057 5.899075 5.306631 3.763383 4.323071 3.778318 0.000000 12.546749 3.996093 5.397858 3.447960 4.022738 4.734801 4.403746 2.131990 2.632473 5.021676 5.653343 2.849214 1.093595 6.242729 4.219816 7.071195 8.367655 4.472216 4.228323 8.646170 9.494429 4.858327 9.949544 10.702204 10.887177 2.740598 2.664599 5.519718 4.416699 6.300037 6.303427 5.562210 3.307828 3.795423 2.618877 1.771308 0.000000 13.196509 4.505823 4.447213 3.024681 2.565534 3.062207 4.406207 2.187856 3.468116 5.116010 5.452340 2.710401 1.089464 6.549373 3.258164 7.428007 8.835630 2.841692 2.729962 9.366132 9.798425 3.099121 10.707419 11.091328 11.484333 3.896015 3.676076 5.296286 4.717498 5.863895 6.330487 5.260789 2.568972 3.754040 2.922013 1.779788 1.760920 0.000000 6.570249 3.499802 4.353546 4.244689 6.160876 8.189347 2.862399 5.282984 4.670208 2.167502 2.785807 6.136878 6.383388 1.094111 4.725947 2.156614 2.739457 7.190038 6.923033 3.719599 3.123210 8.327169 4.729237 4.271164 4.936467 5.447789 4.680766 2.479976 3.065929 2.792277 2.359697 3.849557 6.726982 5.701169 6.927730 6.143796 6.987761 7.130358 0.000000 6.593314 2.684192 5.083638 4.159230 6.370813 8.322558 2.768554 4.731493 3.680476 2.164902 3.299561 5.667820 5.757588 1.094403 5.042554 2.160905 2.755674 7.405524 7.074456 3.119517 3.755462 8.496473 4.275945 4.764400 4.958627 4.281816 3.545565 3.063355 2.544926 3.804027 2.830356 4.203370 6.475865 5.310868 6.234169 5.548448 6.117850 6.678565 1.759546 0.000000 6.535223 4.973349 4.880743 5.148792 6.582899 8.186393 4.220667 6.179278 5.639821 2.751304 4.753961 7.422582 6.785206 2.161113 5.349662 1.094610 2.141675 7.864983 6.874329 3.376486 2.672146 8.721242 4.547995 4.047371 4.792474 6.551272 5.174268 2.574395 3.008903 4.538326 4.694685 5.829148 7.943982 7.312968 8.171793 6.154674 7.412463 7.540931 2.503506 3.060449 0.000000 6.535331 4.444653 5.558502 5.094331 6.799467 8.341631 4.168358 5.730135 4.863326 2.762004 5.078754 7.052859 6.218323 2.160995 5.649074 1.094574 2.141737 8.081303 7.048612 2.677079 3.372596 8.903556 4.050574 4.545080 4.792461 5.627905 4.188248 3.155435 2.493339 5.229662 4.949613 6.075939 7.747252 7.023317 7.605235 5.580518 6.615455 7.134447 3.057182 2.498696 1.762455 0.000000 13.705461 5.267534 3.540451 3.397117 2.156976 3.320815 4.642913 3.643238 5.092212 5.739920 4.724990 3.192056 4.016226 7.079193 2.850481 8.242150 9.550742 1.076418 3.237759 10.378119 10.123611 2.241590 11.613109 11.383900 12.056653 5.623150 5.754285 5.583831 5.994046 4.770342 5.759443 4.135558 2.240396 3.570902 3.998822 4.595072 4.851422 3.406328 7.154998 7.411438 8.158024 8.400790 0.000000 12.643389 5.605451 3.213357 3.544795 2.140697 2.143104 4.733851 4.045264 5.079609 4.675607 5.695408 5.081258 3.425262 6.155408 2.774500 6.586495 8.090941 3.241980 1.078519 8.962459 8.813581 3.203966 10.334012 10.203898 10.874990 5.984123 4.884369 4.208276 4.361109 5.547390 6.656421 5.928987 4.829124 5.793683 5.747846 2.831069 4.389758 3.205298 6.643003 6.767493 6.235526 6.390682 4.215904 0.000000 4.877051 5.357362 7.621427 6.800231 8.843002 10.518362 5.604297 7.169815 5.917360 4.582944 6.271175 8.276727 7.826767 3.418503 7.624449 2.731673 2.153008 10.014660 9.248575 1.084957 3.388867 10.946231 2.142258 3.873080 3.377123 6.323860 5.353790 5.258229 4.443473 6.645769 5.738738 7.191403 9.154712 8.055374 8.651333 7.374749 7.974235 8.850439 4.047312 2.988412 3.704169 2.481944 10.176331 8.684308 0.000000 4.876580 6.417214 6.410233 6.920953 8.450053 10.225548 5.725450 8.047790 7.428775 4.584700 5.653309 9.056655 8.913595 3.441216 7.097723 2.732938 2.152971 9.605426 8.931601 3.388922 1.084963 10.597620 3.873193 2.142323 3.377128 8.231061 7.165692 4.433993 5.171793 5.300383 5.232198 6.713085 9.582954 8.692044 9.855213 8.422030 9.543087 9.650270 3.015625 4.091368 2.472579 3.697945 9.707867 8.407945 4.290334 0.000000 15.835189 7.421303 5.286905 5.357382 3.241483 2.157746 6.821693 5.320734 6.847879 7.608776 7.233752 5.134669 4.847297 9.095639 4.626293 10.006300 11.443392 2.198456 3.175537 12.278541 12.091410 1.078446 13.601478 13.431083 14.116785 7.343756 7.236524 7.320353 7.572605 7.197091 8.300258 6.795180 4.170857 5.879198 5.580344 5.225956 5.547644 3.826825 9.339604 9.503367 9.794548 9.971279 2.757112 4.193729 11.984822 11.640255 0.000000 2.873574 7.393218 9.693899 9.013021 11.121143 12.891584 7.676446 9.428929 8.129768 6.757159 8.020547 10.390473 10.209088 5.364365 9.822064 4.686626 3.417383 12.252894 11.606728 2.157860 3.871073 13.259896 1.082824 3.406669 2.153821 8.415877 7.690720 7.358523 6.807046 8.341545 7.262460 8.917759 11.292966 10.012451 10.752324 9.816179 10.329432 11.231914 5.610891 4.912397 5.490765 4.750967 12.317044 11.060893 2.473272 4.956001 14.295003 0.000000 2.872230 8.195330 8.771877 9.104732 10.810877 12.653587 7.765552 10.114028 9.290077 6.758474 7.546265 11.023067 11.066115 5.378942 9.418380 4.687533 3.417426 11.920231 11.355519 3.870948 2.158126 12.973230 3.406492 1.082807 2.153428 9.931830 9.048648 6.793071 7.304469 7.312808 6.868283 8.535879 11.643552 10.532432 11.744642 10.627240 11.586067 11.873780 4.917379 5.652910 4.746441 5.486682 11.932243 10.845124 4.955869 2.473662 14.006997 4.298792 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6034780 0.0650673 0.0627207 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= 1.40D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 8.09D-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= 703 703 703 703 703 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.77148478330 -1513.77148478 1 1.508081214402e+03 -8.124749476384e+03 2.812510670249e+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 5.0990 243.15 0.0084 0.000 94 98 0.35817 95 97 -0.41563 96 97 0.43763 -1513.58409937 2 Singlet-A 5.3412 232.13 0.0092 0.000 91 99 0.10857 95 98 -0.10997 95 99 0.46778 96 98 -0.12274 96 99 0.46558 3 Singlet-A 5.6009 221.36 0.2623 0.000 94 97 -0.25882 95 98 -0.42256 96 98 0.49192 4 Singlet-A 5.7295 216.40 0.0000 0.000 95 97 0.50533 96 97 0.49336 5 Singlet-A 5.7943 213.98 0.0011 0.000 95 98 0.51086 95 99 0.10374 96 98 0.45214 96 99 0.12317 6 Singlet-A 5.8087 213.45 0.0021 0.000 95 100 -0.11278 95 101 -0.37111 95 102 -0.24446 96 100 0.11927 96 101 0.39178 96 102 0.25138 7 Singlet-A 5.8881 210.57 0.0141 0.000 89 99 0.18078 91 99 0.46807 92 99 -0.10653 95 99 -0.38522 96 99 0.23297 8 Singlet-A 5.8966 210.26 0.0068 0.000 89 99 -0.14003 91 99 -0.34487 92 99 0.13598 93 99 -0.11823 95 99 -0.31281 96 99 0.44610 9 Singlet-A 6.0806 203.90 0.0049 0.000 95 101 0.17142 95 102 -0.37870 95 103 0.22344 96 101 -0.18748 96 102 0.40384 96 103 -0.22421 10 Singlet-A 6.0975 203.33 0.0877 0.000 95 100 0.33313 95 101 -0.20084 95 103 0.17210 96 100 0.38924 96 101 -0.22749 96 103 0.16662 PT65597.399S Thu Dec 2 08:13:42 2021 GINC-DEPAZ15 PAULAPLA 02-Dec-2021 0 Electronic spectrum oxpoconazole CONF278 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.7714848 RMSD=4.124e-09 PG=C01 [X(C19H24Cl1N3O2)] 0 -6.5944419249 4.6475003796 0.5790277205 0 1.8842105661 1.0921969853 0.2619742285 0 1.0899978952 -2.9424799189 0.9609295987 0 2.2813930428 -1.1649060676 0.1643588463 0 3.1195589974 -3.3714211971 -0.0226784093 0 4.0732630773 -4.9777868982 -1.2173896004 0 1.2508887448 -0.1460523816 0.5968230617 0 3.4429856421 -0.4787031939 -0.5090757322 0 2.7568487187 0.8523928667 -0.8428464128 0 -0.0368918897 -0.325518181 -0.2245611726 0 1.042935284 -0.1419920819 2.1043933539 0 4.581054393 -0.2465246408 0.4913617525 0 3.9410654011 -1.1465219685 -1.7897569698 0 -1.1221459031 0.7029660298 0.100773454 0 2.0813154167 -2.4615790058 0.4153273629 0 -2.3292074092 0.5682034428 -0.8448577967 0 -3.4130378527 1.5673489411 -0.5222132199 0 4.2829286222 -3.7127552022 0.6452027822 0 3.0369400118 -4.1708765012 -1.1272616868 0 -3.4020827256 2.8460701976 -1.0912728465 0 -4.4240119075 1.2593549287 0.3953116345 0 4.8560034704 -4.6978092389 -0.1099153745 0 -4.3686553541 3.7953478828 -0.7622917444 0 -5.4008759287 2.1926842248 0.7394877478 0 -5.3578094593 3.4528401914 0.1532110049 0 3.4651944868 1.6768188811 -0.9050094079 0 2.1933677929 0.7813617935 -1.7792632185 0 -0.4213017769 -1.3325316317 -0.0560078447 0 0.2279561542 -0.2557062476 -1.2839123327 0 0.445996408 -0.9941216875 2.4239302024 0 0.5230986335 0.7751258002 2.384891549 0 2.0097030466 -0.1647377122 2.6097175802 0 5.01699653 -1.188997977 0.8199873014 0 4.223095887 0.2996235362 1.3661484805 0 5.3655245484 0.3416706814 0.0084136855 0 3.1100667579 -1.4845266038 -2.4110083878 0 4.5108798186 -0.4020017457 -2.3527411241 0 4.6064679694 -1.9851886508 -1.5877430589 0 -1.4664786264 0.5772705275 1.1316542212 0 -0.7153209237 1.7157317213 0.0200463612 0 -2.7306681672 -0.4474326699 -0.7708052116 0 -1.9931267674 0.7096334614 -1.8769140152 0 4.563262396 -3.248886178 1.5752105674 0 2.211347961 -4.1028212729 -1.8178917175 0 -2.6284543996 3.1078213062 -1.805497728 0 -4.4535260856 0.2743421187 0.8492105133 0 5.7781691902 -5.2229058433 0.0822558213 0 -4.3516335336 4.7799808651 -1.212531441 0 -6.1802778767 1.9413496611 1.447890218 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/CONF278/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 CONF278 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 2290.4337696803 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 -0.0594737856 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 9.199362 0.000000 10.807602 4.171083 0.000000 10.617743 2.293861 2.283356 0.000000 12.610589 4.640151 2.295777 2.367745 0.000000 14.480097 6.620058 4.217514 4.433744 2.217498 0.000000 9.193894 1.430553 2.824618 1.512292 3.778719 5.882416 0.000000 11.323069 2.343507 3.710480 1.507875 2.951102 4.597903 2.477692 0.000000 10.191722 1.428157 4.520294 2.304347 4.317967 5.988675 2.310294 1.534276 0.000000 8.269107 2.436651 3.086059 2.496052 4.391066 6.286707 1.537940 3.494848 3.094307 0.000000 9.143058 2.371808 3.025303 2.518703 4.389307 6.603184 1.521851 3.564244 3.551411 2.573662 0.000000 12.200446 3.019563 4.435780 2.497759 3.487862 5.055940 3.333350 1.532965 2.513057 4.673779 3.889870 0.000000 12.254744 3.667713 4.349750 2.563868 2.957637 3.876038 3.732794 1.527812 2.508918 4.352933 4.957080 2.534380 0.000000 6.762699 3.035731 4.350026 3.882920 5.882851 7.810300 2.568694 4.754859 3.994915 1.530163 3.068554 5.794876 5.712339 0.000000 11.217601 3.562540 1.229495 1.335806 1.448313 3.600684 2.466620 2.576910 3.608567 3.075551 3.051501 3.340800 3.170243 4.513918 0.000000 6.071272 4.387771 5.222713 5.027904 6.773897 8.478704 3.925009 5.875966 5.093990 2.537364 4.535836 7.085265 6.568823 1.539278 5.497305 0.000000 4.563047 5.376017 6.543363 6.353199 8.204621 9.968288 5.093152 7.154828 6.219443 3.881997 5.447624 8.259720 7.940692 2.526550 6.877439 1.509000 0.000000 13.719163 5.384076 3.299669 3.275499 1.384198 2.261308 4.681557 3.535103 5.038233 5.557941 5.037573 3.482427 3.554075 7.000702 2.542712 8.016684 9.405863 0.000000 13.169613 5.564055 3.108068 3.357826 1.366038 1.316508 4.728811 3.765524 5.039105 5.005007 5.536385 4.517164 3.225378 6.523834 2.492889 7.164787 8.654220 2.214496 0.000000 4.028177 5.731688 7.609050 7.068694 9.073638 10.821712 5.783823 7.632040 6.478341 4.704750 6.236905 8.706282 8.387520 3.348430 7.778730 2.529913 1.399670 10.251485 9.523647 0.000000 4.027909 6.311845 6.955548 7.133922 8.861392 10.663322 5.849810 8.107306 7.298179 4.705623 5.896800 9.130614 8.974257 3.361345 7.494333 2.530596 1.399564 10.029713 9.352617 2.402486 0.000000 14.796018 6.518744 4.290768 4.380097 2.186814 1.384763 5.849344 4.467304 5.978995 6.562812 6.340199 4.500118 4.033686 8.059220 3.602152 8.938584 10.382641 1.367095 2.149801 11.228053 11.039101 0.000000 2.734854 6.888721 8.841081 8.347811 10.391485 12.183636 6.997221 8.908051 7.709752 6.002905 7.280511 9.899782 9.722614 4.565910 9.063004 3.818459 2.436149 11.541341 10.882866 1.394137 2.788256 12.556020 0.000000 2.734313 7.383196 8.279516 8.403656 10.204802 12.041775 7.052377 9.322506 8.417163 6.003587 6.988303 10.278630 10.238127 4.575450 8.817621 3.818931 2.436069 11.342803 10.732027 2.788148 1.394211 12.385635 2.426799 0.000000 1.771382 7.617829 9.117387 8.926428 10.884266 12.723960 7.538150 9.661762 8.579169 6.536885 7.596016 10.610403 10.554541 5.050287 9.507347 4.299965 2.791668 12.022131 11.411945 2.396201 2.396240 13.069977 1.390641 1.390528 0.000000 10.593564 2.050157 5.519167 3.258886 5.136409 6.689627 3.237516 2.191696 1.088713 4.091085 4.269885 2.625690 2.996746 4.796215 4.559029 5.899808 6.889746 5.667394 5.867567 6.968597 8.006540 6.572854 8.116510 9.032037 9.061980 0.000000 9.886059 2.087785 4.753218 2.751976 4.603154 6.084201 2.719219 2.182358 1.095186 2.935360 4.154379 3.451570 2.602171 3.812258 3.917327 4.623012 5.799115 5.517371 5.065707 6.003784 6.981903 6.316460 7.292358 8.124560 8.239632 1.784294 0.000000 8.618104 3.360924 2.431074 2.716840 4.086059 5.902356 2.151777 3.983342 3.936197 1.090989 2.868572 5.148067 4.697950 2.158475 2.785677 2.806275 4.192510 5.318547 4.600350 5.236176 4.789912 6.259229 6.509653 6.152733 6.878420 4.988171 3.778181 0.000000 8.605643 2.636245 3.605715 2.672216 4.433933 6.090062 2.143731 3.314591 2.796019 1.094186 3.486795 4.701186 3.851832 2.158514 3.344881 2.722257 4.142530 5.667052 4.821150 4.778630 5.172621 6.521455 6.149143 6.463166 6.857071 3.789186 2.276780 1.757509 0.000000 9.208656 3.330952 2.520160 2.916078 4.334211 6.502758 2.169192 4.224941 4.406981 2.773936 1.088377 4.625195 5.476668 3.276619 2.976942 4.563726 5.489357 5.027613 5.423626 6.473904 5.736761 6.291728 7.501460 6.868697 7.656095 5.227936 4.885948 2.648928 3.786937 0.000000 8.301555 2.541641 4.021148 3.433087 5.452692 7.660033 2.139027 4.298008 3.926054 2.886910 1.090878 4.593063 5.727383 2.815889 4.096765 4.313902 4.957020 6.107693 6.566396 5.637338 5.354139 7.412904 6.554064 6.309540 6.836346 4.504712 4.486649 3.360372 3.822283 1.771357 0.000000 10.065418 2.665996 3.358603 2.655924 4.294660 6.486175 2.151254 3.446701 3.676000 3.499648 1.091105 3.332562 4.904023 4.105629 3.177414 5.594411 6.497325 4.649226 5.573991 7.214549 6.951570 6.003879 8.230199 7.998242 8.567470 4.226475 4.493550 3.792047 4.282902 1.779768 1.773100 0.000000 12.998011 3.915300 4.303008 2.813175 3.012196 4.404141 3.914218 2.179091 3.469951 5.232444 4.305704 1.089172 2.823154 6.464199 3.225126 7.734738 8.970197 2.634152 4.074801 9.529721 9.762552 3.633510 10.744197 10.953279 11.385423 3.687358 4.314082 5.510268 5.313411 4.848160 5.147992 3.646376 0.000000 11.685149 2.705135 4.526780 2.712813 4.077156 5.877770 3.102338 2.175047 2.708338 4.590060 3.294458 1.091634 3.482904 5.507764 3.621536 6.920503 7.967658 4.077073 5.254468 8.406346 8.754204 5.249159 9.516750 9.828388 10.159121 2.762108 3.774319 5.124148 4.826215 4.130274 3.867030 2.580931 1.773292 0.000000 12.724251 3.570312 5.474766 3.435980 4.339629 5.609738 4.185012 2.153361 2.791177 5.448442 4.828233 1.092980 2.734450 6.498379 4.337029 7.745211 8.879584 4.244512 5.203378 9.184349 9.840064 5.066554 10.357419 10.948794 11.166478 2.495640 3.667655 6.024489 5.331189 5.640994 5.411527 4.276069 1.767221 1.774924 0.000000 11.862528 3.909868 4.192406 2.724220 3.043777 3.815146 3.780887 2.177123 2.836386 4.003399 5.144345 3.481409 1.091219 5.385703 3.162457 6.020983 7.445293 3.959929 2.978226 7.931195 8.495096 4.320707 9.301969 9.792020 10.132016 3.519695 2.524617 4.247316 3.329701 5.542057 5.899075 5.306631 3.763383 4.323071 3.778318 0.000000 12.546749 3.996093 5.397858 3.447960 4.022738 4.734801 4.403746 2.131990 2.632473 5.021676 5.653343 2.849214 1.093595 6.242729 4.219816 7.071195 8.367655 4.472216 4.228323 8.646170 9.494429 4.858327 9.949544 10.702204 10.887177 2.740598 2.664599 5.519718 4.416699 6.300037 6.303427 5.562210 3.307828 3.795423 2.618877 1.771308 0.000000 13.196509 4.505823 4.447213 3.024681 2.565534 3.062207 4.406207 2.187856 3.468116 5.116010 5.452340 2.710401 1.089464 6.549373 3.258164 7.428007 8.835630 2.841692 2.729962 9.366132 9.798425 3.099121 10.707419 11.091328 11.484333 3.896015 3.676076 5.296286 4.717498 5.863895 6.330487 5.260789 2.568972 3.754040 2.922013 1.779788 1.760920 0.000000 6.570249 3.499802 4.353546 4.244689 6.160876 8.189347 2.862399 5.282984 4.670208 2.167502 2.785807 6.136878 6.383388 1.094111 4.725947 2.156614 2.739457 7.190038 6.923033 3.719599 3.123210 8.327169 4.729237 4.271164 4.936467 5.447789 4.680766 2.479976 3.065929 2.792277 2.359697 3.849557 6.726982 5.701169 6.927730 6.143796 6.987761 7.130358 0.000000 6.593314 2.684192 5.083638 4.159230 6.370813 8.322558 2.768554 4.731493 3.680476 2.164902 3.299561 5.667820 5.757588 1.094403 5.042554 2.160905 2.755674 7.405524 7.074456 3.119517 3.755462 8.496473 4.275945 4.764400 4.958627 4.281816 3.545565 3.063355 2.544926 3.804027 2.830356 4.203370 6.475865 5.310868 6.234169 5.548448 6.117850 6.678565 1.759546 0.000000 6.535223 4.973349 4.880743 5.148792 6.582899 8.186393 4.220667 6.179278 5.639821 2.751304 4.753961 7.422582 6.785206 2.161113 5.349662 1.094610 2.141675 7.864983 6.874329 3.376486 2.672146 8.721242 4.547995 4.047371 4.792474 6.551272 5.174268 2.574395 3.008903 4.538326 4.694685 5.829148 7.943982 7.312968 8.171793 6.154674 7.412463 7.540931 2.503506 3.060449 0.000000 6.535331 4.444653 5.558502 5.094331 6.799467 8.341631 4.168358 5.730135 4.863326 2.762004 5.078754 7.052859 6.218323 2.160995 5.649074 1.094574 2.141737 8.081303 7.048612 2.677079 3.372596 8.903556 4.050574 4.545080 4.792461 5.627905 4.188248 3.155435 2.493339 5.229662 4.949613 6.075939 7.747252 7.023317 7.605235 5.580518 6.615455 7.134447 3.057182 2.498696 1.762455 0.000000 13.705461 5.267534 3.540451 3.397117 2.156976 3.320815 4.642913 3.643238 5.092212 5.739920 4.724990 3.192056 4.016226 7.079193 2.850481 8.242150 9.550742 1.076418 3.237759 10.378119 10.123611 2.241590 11.613109 11.383900 12.056653 5.623150 5.754285 5.583831 5.994046 4.770342 5.759443 4.135558 2.240396 3.570902 3.998822 4.595072 4.851422 3.406328 7.154998 7.411438 8.158024 8.400790 0.000000 12.643389 5.605451 3.213357 3.544795 2.140697 2.143104 4.733851 4.045264 5.079609 4.675607 5.695408 5.081258 3.425262 6.155408 2.774500 6.586495 8.090941 3.241980 1.078519 8.962459 8.813581 3.203966 10.334012 10.203898 10.874990 5.984123 4.884369 4.208276 4.361109 5.547390 6.656421 5.928987 4.829124 5.793683 5.747846 2.831069 4.389758 3.205298 6.643003 6.767493 6.235526 6.390682 4.215904 0.000000 4.877051 5.357362 7.621427 6.800231 8.843002 10.518362 5.604297 7.169815 5.917360 4.582944 6.271175 8.276727 7.826767 3.418503 7.624449 2.731673 2.153008 10.014660 9.248575 1.084957 3.388867 10.946231 2.142258 3.873080 3.377123 6.323860 5.353790 5.258229 4.443473 6.645769 5.738738 7.191403 9.154712 8.055374 8.651333 7.374749 7.974235 8.850439 4.047312 2.988412 3.704169 2.481944 10.176331 8.684308 0.000000 4.876580 6.417214 6.410233 6.920953 8.450053 10.225548 5.725450 8.047790 7.428775 4.584700 5.653309 9.056655 8.913595 3.441216 7.097723 2.732938 2.152971 9.605426 8.931601 3.388922 1.084963 10.597620 3.873193 2.142323 3.377128 8.231061 7.165692 4.433993 5.171793 5.300383 5.232198 6.713085 9.582954 8.692044 9.855213 8.422030 9.543087 9.650270 3.015625 4.091368 2.472579 3.697945 9.707867 8.407945 4.290334 0.000000 15.835189 7.421303 5.286905 5.357382 3.241483 2.157746 6.821693 5.320734 6.847879 7.608776 7.233752 5.134669 4.847297 9.095639 4.626293 10.006300 11.443392 2.198456 3.175537 12.278541 12.091410 1.078446 13.601478 13.431083 14.116785 7.343756 7.236524 7.320353 7.572605 7.197091 8.300258 6.795180 4.170857 5.879198 5.580344 5.225956 5.547644 3.826825 9.339604 9.503367 9.794548 9.971279 2.757112 4.193729 11.984822 11.640255 0.000000 2.873574 7.393218 9.693899 9.013021 11.121143 12.891584 7.676446 9.428929 8.129768 6.757159 8.020547 10.390473 10.209088 5.364365 9.822064 4.686626 3.417383 12.252894 11.606728 2.157860 3.871073 13.259896 1.082824 3.406669 2.153821 8.415877 7.690720 7.358523 6.807046 8.341545 7.262460 8.917759 11.292966 10.012451 10.752324 9.816179 10.329432 11.231914 5.610891 4.912397 5.490765 4.750967 12.317044 11.060893 2.473272 4.956001 14.295003 0.000000 2.872230 8.195330 8.771877 9.104732 10.810877 12.653587 7.765552 10.114028 9.290077 6.758474 7.546265 11.023067 11.066115 5.378942 9.418380 4.687533 3.417426 11.920231 11.355519 3.870948 2.158126 12.973230 3.406492 1.082807 2.153428 9.931830 9.048648 6.793071 7.304469 7.312808 6.868283 8.535879 11.643552 10.532432 11.744642 10.627240 11.586067 11.873780 4.917379 5.652910 4.746441 5.486682 11.932243 10.845124 4.955869 2.473662 14.006997 4.298792 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6034780 0.0650673 0.0627207 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= 1.12D-06 NBF= 1199 NBsUse= 1197 1.00D-06 EigRej= 9.29D-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= 1285 1285 1285 1285 1285 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.77791152794 -1513.84578730373 -0.067875775788 -1513.84574328190 0.000044021828 -1513.84610550249 -0.000362220590 -1513.84614990978 -0.000044407286 -1513.84615441273 -0.000004502948 -1513.84615499044 -0.000000577717 -1513.84615502793 -0.000000037489 -1513.84615503403 -0.000000006098 -1513.84615503458 -0.000000000551 -1513.84615503427 0.000000000307 -1513.84615503429 -0.000000000016 -1513.84615503 12 1.507762629571e+03 -8.124850079825e+03 2.812855188270e+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. PT52663.500S Thu Dec 2 08:50:24 2021 GINC-DEPAZ15 PAULAPLA 02-Dec-2021 0 Single Point oxpoconazole CONF278 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.846155 RMSD=2.492e-09 Dipole=1.6941369,1.6529173,-0.5655287 Quadrupole=7.3947482,-24.0283444,16.6335962,25.8422336,4.9324181,-9.4667021 PG=C01 [X(C19H24Cl1N3O2)] 0 -6.5944419249 4.6475003796 0.5790277205 0 1.8842105661 1.0921969853 0.2619742285 0 1.0899978952 -2.9424799189 0.9609295987 0 2.2813930428 -1.1649060676 0.1643588463 0 3.1195589974 -3.3714211971 -0.0226784093 0 4.0732630773 -4.9777868982 -1.2173896004 0 1.2508887448 -0.1460523816 0.5968230617 0 3.4429856421 -0.4787031939 -0.5090757322 0 2.7568487187 0.8523928667 -0.8428464128 0 -0.0368918897 -0.325518181 -0.2245611726 0 1.042935284 -0.1419920819 2.1043933539 0 4.581054393 -0.2465246408 0.4913617525 0 3.9410654011 -1.1465219685 -1.7897569698 0 -1.1221459031 0.7029660298 0.100773454 0 2.0813154167 -2.4615790058 0.4153273629 0 -2.3292074092 0.5682034428 -0.8448577967 0 -3.4130378527 1.5673489411 -0.5222132199 0 4.2829286222 -3.7127552022 0.6452027822 0 3.0369400118 -4.1708765012 -1.1272616868 0 -3.4020827256 2.8460701976 -1.0912728465 0 -4.4240119075 1.2593549287 0.3953116345 0 4.8560034704 -4.6978092389 -0.1099153745 0 -4.3686553541 3.7953478828 -0.7622917444 0 -5.4008759287 2.1926842248 0.7394877478 0 -5.3578094593 3.4528401914 0.1532110049 0 3.4651944868 1.6768188811 -0.9050094079 0 2.1933677929 0.7813617935 -1.7792632185 0 -0.4213017769 -1.3325316317 -0.0560078447 0 0.2279561542 -0.2557062476 -1.2839123327 0 0.445996408 -0.9941216875 2.4239302024 0 0.5230986335 0.7751258002 2.384891549 0 2.0097030466 -0.1647377122 2.6097175802 0 5.01699653 -1.188997977 0.8199873014 0 4.223095887 0.2996235362 1.3661484805 0 5.3655245484 0.3416706814 0.0084136855 0 3.1100667579 -1.4845266038 -2.4110083878 0 4.5108798186 -0.4020017457 -2.3527411241 0 4.6064679694 -1.9851886508 -1.5877430589 0 -1.4664786264 0.5772705275 1.1316542212 0 -0.7153209237 1.7157317213 0.0200463612 0 -2.7306681672 -0.4474326699 -0.7708052116 0 -1.9931267674 0.7096334614 -1.8769140152 0 4.563262396 -3.248886178 1.5752105674 0 2.211347961 -4.1028212729 -1.8178917175 0 -2.6284543996 3.1078213062 -1.805497728 0 -4.4535260856 0.2743421187 0.8492105133 0 5.7781691902 -5.2229058433 0.0822558213 0 -4.3516335336 4.7799808651 -1.212531441 0 -6.1802778767 1.9413496611 1.447890218