Gaussian 16 GINC-DEPAZ15 PAULAPLA Optimization oxpoconazole CONF256 octanol EM64L-G16RevC.01 5-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=n-Octanol) 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-2932852/Gau-2870.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2932852/" chk=/home/paulapla/almacen/ADAMA/censo_results/oxpoconazole/octanol/CONF256/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization oxpoconazole CONF256 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 1.4064 1.4049 1.213 1.493 1.4849 1.335 1.4317 1.3731 1.3602 1.3013 1.3685 1.5352 1.5189 1.5309 1.526 1.5217 1.0898 1.0976 1.5242 1.09 1.0946 1.0905 1.0871 1.09 1.091 1.0879 1.0905 1.0918 1.0883 1.0908 1.5298 1.0933 1.0931 1.5016 1.0934 1.0933 1.3926 1.3925 1.3603 1.0772 1.0789 1.3868 1.0837 1.3871 1.0837 1.0788 1.3857 1.0818 1.3857 1.0818 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 107.4259 110.5687 120.0153 129.1874 124.7352 126.7849 106.945 105.7509 102.0064 110.4615 107.4592 110.9538 112.2237 113.1078 98.4973 112.3214 114.6501 109.5176 109.7951 111.2727 104.3579 109.1173 111.9132 112.3905 111.1431 107.9384 113.6547 109.2394 109.1358 109.0844 109.3394 106.1124 110.9304 111.9122 109.9094 108.5506 107.6867 107.7037 109.5461 112.3608 111.8355 106.7367 107.8394 108.297 108.5902 113.2305 111.8594 106.7534 107.4258 108.6984 111.2665 110.2167 110.6363 108.7401 109.1992 106.6528 125.7122 118.0899 116.1971 111.9387 109.3024 109.3243 109.6756 109.8677 106.5845 120.7995 121.0522 118.1071 105.3001 122.4099 132.2657 111.5406 122.3553 126.0711 121.4226 119.7461 118.8306 121.3907 119.7756 118.833 110.4166 121.8917 127.6916 119.0795 120.2565 120.6636 119.0988 120.2578 120.643 119.5325 119.5663 120.9008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33.1225 -84.885 151.3027 -43.7838 -164.1068 76.5007 -10.198 107.457 -124.9219 174.8042 -67.5408 60.0803 -13.8763 101.3698 -130.3194 160.5337 -84.2202 44.0906 5.5999 -174.0844 -168.3543 11.9615 63.6719 -116.6187 -100.3216 79.3878 -168.8141 12.7758 -2.1622 179.4278 168.2377 -9.7926 1.9409 -176.0894 -0.852 177.0894 -0.5828 179.3305 -62.2942 175.6367 60.0275 -174.6673 63.2636 -52.3456 58.1949 -63.8742 -179.4834 -67.4518 171.1497 51.5264 43.8986 -77.4999 162.8768 170.3648 48.9663 -70.657 33.5127 151.6173 -87.2866 -83.8994 34.2052 155.3013 153.6427 -88.2528 32.8434 -170.0202 71.5243 -50.5176 -61.6593 179.8852 57.8433 59.9135 -58.5421 179.4161 161.0524 -80.5673 42.6691 51.3 169.6803 -67.0833 -70.111 48.2694 171.5058 174.9683 -64.3202 53.3906 -62.8768 57.8347 175.5455 52.7591 173.4706 -68.8185 177.096 55.3826 -60.9324 55.5202 -66.1932 177.4918 -60.4928 177.7938 61.4788 -89.1971 88.4271 32.3017 -150.074 149.1431 -33.2327 177.9392 -2.3527 0.2465 179.9546 -177.9193 2.3828 -0.2327 -179.9307 1.7278 -178.1792 179.9139 0.0069 -0.1082 179.6862 -179.819 -0.0245 0.0812 -179.72 179.7819 -0.0193 179.7262 -0.0512 -0.0674 -179.8448 -179.7128 0.0644 0.0876 179.8648 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2303.4991125121 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= 1.33D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 8.73D-07 NBFU= 701 Berny optimization. local minimum Step number 15 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00271 0.00357 0.00375 0.00401 0.00485 0.00542 0.00643 0.00743 0.01032 0.01255 0.01603 0.01727 0.02196 0.02221 0.02228 0.02249 0.02267 0.02270 0.02273 0.02276 0.02311 0.02475 0.02515 0.02542 0.03446 0.03687 0.03883 0.04195 0.04240 0.04524 0.04569 0.04828 0.04878 0.04924 0.05151 0.05395 0.05481 0.05549 0.05671 0.05750 0.05778 0.05916 0.05928 0.06214 0.07880 0.08179 0.08405 0.08688 0.08947 0.09315 0.10452 0.11113 0.12071 0.12324 0.12817 0.13626 0.14927 0.15129 0.15657 0.15970 0.15994 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16011 0.16013 0.16020 0.16100 0.16192 0.16311 0.17676 0.19055 0.20909 0.21924 0.21998 0.22042 0.22356 0.23089 0.23334 0.23983 0.24929 0.24992 0.25151 0.25803 0.26364 0.27679 0.28668 0.29574 0.29713 0.29996 0.30319 0.30594 0.30937 0.31644 0.32423 0.33815 0.34018 0.34363 0.34430 0.34445 0.34473 0.34591 0.34631 0.34708 0.34734 0.34758 0.34803 0.34822 0.34932 0.35001 0.35196 0.35378 0.35550 0.35573 0.35684 0.35774 0.35925 0.36167 0.36310 0.37051 0.40270 0.41099 0.41891 0.43106 0.43227 0.45109 0.47084 0.47430 0.48033 0.48072 0.49182 0.51170 0.56039 0.59116 0.64798 0.73936 0.98478 -1.56196180e-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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1.90566 1.94802 1.93453 1.88140 1.89360 1.89912 1.88506 1.96438 1.94270 1.87702 1.88798 1.90396 1.94701 1.92407 1.92022 1.89806 1.90621 1.86633 2.19161 2.05929 2.03223 1.95758 1.90469 1.90496 1.91355 1.91313 1.86770 2.11014 2.10952 2.06273 1.84069 2.12412 2.31821 1.94380 2.13056 2.20852 2.11880 2.08782 2.07656 2.11896 2.08797 2.07626 1.92587 2.12504 2.23227 2.07336 2.10616 2.10367 2.07319 2.10602 2.10397 2.08170 2.08214 2.11934 0.52595 -1.51716 2.58467 -0.74650 -2.83973 1.34884 -0.11334 1.93372 -2.10774 3.06952 -1.16661 1.07512 -0.29592 1.71030 -2.33833 2.79889 -1.47807 0.75648 0.04203 -3.11177 -3.04905 0.08033 1.18452 -1.94583 -1.73389 1.41894 -2.98902 0.17014 -0.03176 3.12740 2.97788 -0.13905 0.02868 -3.08824 -0.01292 3.10265 -0.00808 3.13226 -1.10667 3.03633 1.01774 -3.06380 1.07920 -0.93938 0.99953 -1.14065 3.12395 -1.13863 3.02912 0.93322 0.80457 -1.31086 2.87642 3.00604 0.89060 -1.20530 0.60799 2.65326 -1.48628 -1.41522 0.63006 2.77370 2.71117 -1.52674 0.61690 -3.03241 1.17253 -0.94740 -1.15051 3.05443 0.93451 0.98886 -1.08939 3.07387 2.81306 -1.40073 0.74296 0.88982 2.95922 -1.18027 -1.24419 0.82521 2.96890 3.04146 -1.13105 0.92309 -1.11371 0.99697 3.05111 0.93194 3.04262 -1.18642 3.12810 1.00413 -1.03145 1.00232 -1.12166 3.12595 -1.02860 3.13061 1.09503 -1.55619 1.54164 0.56271 -2.62265 2.60805 -0.57731 3.10035 -0.04405 0.00138 3.14016 -3.10052 0.04381 -0.00152 -3.14039 0.02502 -3.11522 -3.13696 0.00598 -0.00118 3.13737 -3.13998 -0.00143 0.00147 -3.13723 3.14035 0.00165 3.13933 0.00112 0.00077 -3.13743 -3.13947 -0.00126 -0.00076 3.13744 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000002 0.000875 0.000139 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.652441e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 7 9 15 7 8 15 15 18 19 19 22 10 11 9 12 13 26 27 14 28 29 30 31 32 33 34 35 36 37 38 16 39 40 17 41 42 20 21 22 43 44 23 45 24 46 47 25 48 25 49 1.7709 1.428 1.4252 1.2254 1.5125 1.5072 1.3398 1.4494 1.3843 1.3694 1.3148 1.3825 1.5394 1.5214 1.5367 1.533 1.5281 1.0893 1.0959 1.5307 1.0909 1.0946 1.0915 1.089 1.0911 1.0934 1.0889 1.092 1.0941 1.0893 1.0919 1.5398 1.0944 1.0945 1.5096 1.095 1.095 1.3995 1.3995 1.367 1.0774 1.0778 1.394 1.0853 1.394 1.0853 1.0792 1.3905 1.0831 1.3906 1.0831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 107.731 110.2882 119.6833 129.9763 124.3166 127.6584 107.0523 105.7344 102.2716 110.3642 106.9926 110.0483 112.0855 114.3495 98.5857 110.9069 114.8041 109.653 110.1922 111.8836 104.5761 108.2697 111.1046 112.3136 111.1973 109.2835 113.739 108.5815 107.9623 109.8446 109.4925 106.9867 109.7723 111.2256 108.973 109.3917 108.5109 108.917 109.1859 111.6137 110.839 107.7961 108.4958 108.8126 108.0066 112.5509 111.3077 107.5452 108.1738 109.089 111.5564 110.2401 110.0205 108.7504 109.2176 106.9331 125.5694 117.988 116.4391 112.1605 109.1308 109.1461 109.6391 109.6147 107.0117 120.9024 120.8662 118.1854 105.4635 121.7025 132.8241 111.3721 122.0721 126.5386 121.3982 119.6232 118.9784 121.4074 119.6316 118.9608 110.3446 121.7553 127.9001 118.7947 120.674 120.5311 118.7849 120.6663 120.5486 119.2724 119.2981 121.4293 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 30.137 -86.9251 148.0946 -42.7724 -162.7045 77.2826 -6.4968 110.7918 -120.766 175.875 -66.8364 61.6058 -16.9525 97.9947 -133.9747 160.3584 -84.6945 43.3362 2.4063 -178.29 -174.6902 4.6135 67.8564 -111.5022 -99.368 81.2734 -171.2714 9.7372 -1.8227 179.186 170.6307 -7.9542 1.6442 -176.9407 -0.7391 177.7685 -0.4661 179.4639 -63.4091 173.9694 58.3116 -175.5445 61.834 -53.8238 57.2648 -65.3568 178.9854 -65.2524 173.5415 53.4555 46.0841 -75.122 164.792 172.2206 51.0145 -69.0715 34.8347 152.019 -85.1582 -81.0868 36.0975 158.9203 155.3376 -87.4781 35.3447 -173.7404 67.1854 -54.278 -65.9149 175.0109 53.5475 56.6619 -62.4123 176.1243 161.1815 -80.2503 42.5738 50.9876 169.5559 -67.6201 -71.2815 47.2868 170.1108 174.2628 -64.8046 52.889 -63.8127 57.1199 174.8135 53.3956 174.3282 -67.9782 179.2297 57.5348 -59.0956 57.4319 -64.263 179.1066 -58.9314 179.3737 62.7433 -89.164 88.3276 32.2396 -150.2688 149.4299 -33.0785 177.6356 -2.5251 0.0784 179.9176 -177.6453 2.5112 -0.0871 -179.9306 1.4373 -178.4873 -179.7328 0.3426 -0.0676 179.7581 -179.9079 -0.0822 0.0847 -179.7497 179.9292 0.0948 179.8706 0.0646 0.0447 -179.7613 -179.8789 -0.073 -0.0443 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0592394675 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 9.144103 0.000000 10.764385 4.130150 0.000000 10.557096 2.253980 2.268118 0.000000 12.574465 4.576843 2.270812 2.349382 0.000000 14.739003 6.415021 4.240624 4.346539 2.200734 0.000000 9.147478 1.406383 2.809025 1.492967 3.740368 5.766588 0.000000 11.206695 2.320314 3.661086 1.484887 2.919400 4.483844 2.447766 0.000000 10.049077 1.404885 4.463341 2.284770 4.306788 6.007615 2.266056 1.530854 0.000000 8.213007 2.417472 3.057327 2.494991 4.412131 6.593079 1.535171 3.428734 3.018124 0.000000 9.092855 2.359408 3.029382 2.500282 4.312700 6.142958 1.518907 3.584893 3.537594 2.548352 0.000000 12.176758 3.035219 4.483074 2.500938 3.387806 4.315837 3.380435 1.525978 2.496609 4.676503 4.042978 0.000000 12.027682 3.623345 4.227762 2.530884 2.995064 4.297457 3.655082 1.521725 2.497397 4.200647 4.931561 2.515794 0.000000 6.715992 2.989278 4.358271 3.867192 5.896197 8.061252 2.560790 4.667613 3.870163 1.524213 3.060747 5.789729 5.532300 0.000000 11.171954 3.523487 1.213031 1.335039 1.431677 3.572369 2.450586 2.548018 3.583793 3.077080 3.028807 3.350492 3.115742 4.520678 0.000000 6.021992 4.350487 5.198211 5.008789 6.805390 9.005752 3.907295 5.771499 4.970293 2.520918 4.503478 7.049604 6.350694 1.529810 5.493655 0.000000 4.520848 5.337551 6.521557 6.326096 8.220248 10.415659 5.072180 7.051842 6.092648 3.859897 5.414208 8.232868 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2.551797 4.024481 3.434743 5.448368 7.363124 2.141185 4.320512 3.935332 2.881386 1.091114 4.661175 5.733286 2.826632 4.099309 4.318940 4.974175 6.595872 6.070386 5.354347 5.680728 7.637376 6.320500 6.602156 6.870349 4.521379 4.484065 3.327714 3.830854 1.771478 1.773923 0.000000 12.699376 3.577334 5.508338 3.441628 4.345044 5.053755 4.202892 2.155743 2.782984 5.445477 4.883954 1.093423 2.743799 6.484155 4.360315 7.719600 8.852310 5.279635 4.236695 9.827409 9.143269 5.618415 10.934952 10.318258 11.141301 2.479597 3.650908 6.039710 5.305362 4.353256 5.686089 5.478261 0.000000 13.034923 3.931002 4.370166 2.830526 3.012070 3.553398 3.950947 2.182948 3.470583 5.256301 4.380208 1.088864 2.823837 6.490736 3.268206 7.751186 8.992635 4.112470 2.611248 9.805091 9.538231 4.331831 10.998597 10.759065 11.418674 3.676535 4.315441 5.553836 5.304440 3.742207 4.914173 5.228249 1.763224 0.000000 11.732040 2.723172 4.580806 2.719173 4.064921 5.158576 3.140397 2.175640 2.706661 4.620279 3.371048 1.091990 3.484984 5.541262 3.649507 6.948332 8.001246 5.300176 4.022030 8.798415 8.435062 5.823897 9.876046 9.550597 10.202872 2.746211 3.774530 5.163418 4.837589 2.669708 4.196766 3.956690 1.773578 1.773394 0.000000 12.456329 4.007638 5.368521 3.448509 4.032548 4.976883 4.399807 2.136774 2.649153 4.984402 5.669520 2.845792 1.094058 6.183734 4.210574 6.994517 8.284094 4.338319 4.489134 9.424014 8.546575 4.873716 10.626890 9.849144 10.799162 2.774316 2.668229 5.502101 4.355479 5.602958 6.297106 6.327622 2.620228 3.294099 3.798162 0.000000 13.126325 4.504626 4.406530 3.010738 2.558284 3.229915 4.390052 2.190545 3.475367 5.066348 5.457896 2.725923 1.089285 6.492273 3.232873 7.351393 8.759950 2.795062 2.875088 9.739051 9.277521 3.156242 11.031375 10.622037 11.413101 3.919246 3.675037 5.264254 4.634445 5.298206 5.846013 6.341968 2.954863 2.581075 3.765993 1.761256 0.000000 11.748046 3.893240 4.138334 2.719576 3.085046 4.514463 3.748975 2.177211 2.833127 3.934877 5.123333 3.484409 1.091948 5.296891 3.145830 5.916078 7.335371 3.135070 4.009921 8.399119 7.806860 4.039091 9.691486 9.177757 10.019362 3.529169 2.517475 4.204561 3.230680 5.313983 5.503271 5.876679 3.784217 3.773575 4.324982 1.770464 1.776760 0.000000 6.579798 3.472561 4.388009 4.257490 6.192624 8.359870 2.864327 5.271030 4.627103 2.167909 2.803993 6.162641 6.341594 1.094354 4.753735 2.156840 2.743206 6.988681 7.191007 3.125830 3.727443 8.250869 4.276318 4.738407 4.945538 5.399680 4.620056 2.481950 3.066184 3.861309 2.853193 2.350978 6.933354 6.779970 5.750341 6.947277 7.097269 6.074900 0.000000 6.605668 2.661748 5.083525 4.150928 6.370841 8.512733 2.769684 4.690575 3.616160 2.165227 3.330190 5.657669 5.681402 1.094488 5.041044 2.162956 2.762192 7.134041 7.371629 3.759728 3.132473 8.382903 4.771328 4.289544 4.970588 4.214021 3.454535 3.064522 2.546094 4.220507 3.857588 2.871261 6.201145 6.483622 5.332030 6.042937 6.610132 5.445751 1.758755 0.000000 6.535762 4.966780 4.869621 5.160415 6.609468 8.801355 4.223112 6.159800 5.609470 2.751886 4.755721 7.431054 6.722509 2.162230 5.356931 1.095015 2.142190 6.933321 7.867430 2.674245 3.375689 8.295080 4.048530 4.547218 4.793637 6.518546 5.128902 2.576685 3.007249 5.832868 4.557607 4.680675 8.159505 7.973122 7.347498 7.349484 7.474209 6.064945 2.505512 3.062585 0.000000 6.535374 4.447691 5.523763 5.091529 6.799335 8.970013 4.172779 5.689409 4.823689 2.764504 5.092562 7.034366 6.125096 2.162433 5.634033 1.095023 2.141888 7.104380 8.054720 3.373065 2.676797 8.451100 4.545014 4.050040 4.793166 5.587540 4.125637 3.158369 2.494694 6.086332 5.254778 4.965763 7.562968 7.740821 7.038458 6.521168 7.035818 5.457678 3.058337 2.502598 1.760610 0.000000 12.731172 5.725221 3.150559 3.637949 2.155136 3.318067 4.820839 4.160294 5.230982 4.766294 5.736408 5.159540 3.545647 6.245605 2.787449 6.673296 8.177855 1.077402 3.238266 8.895013 9.054234 2.243137 10.285878 10.425275 10.963267 6.138241 5.070805 4.289964 4.454030 5.976554 5.540157 6.706451 5.840850 4.878631 5.866646 4.513678 3.252874 3.002048 6.729123 6.860566 6.312951 6.478052 0.000000 13.687090 5.176442 3.575408 3.330644 2.145807 2.139585 4.576824 3.580209 5.018236 5.693118 4.666267 3.114453 3.998319 7.037585 2.840465 8.207668 9.520752 3.242104 1.077827 10.116623 10.331403 3.202968 11.378277 11.571651 12.035275 5.539376 5.703618 5.569389 5.924787 4.078333 4.718223 5.699462 3.942402 2.183955 3.461543 4.822097 3.414308 4.600672 7.136724 7.344787 8.145335 8.348193 4.216997 0.000000 4.876183 6.394704 6.441745 6.938262 8.494691 10.667113 5.727018 8.034459 7.386176 4.585605 5.660389 9.080592 8.862433 3.441844 7.127892 2.734398 2.153611 8.995794 9.625631 1.085320 3.388736 10.319849 2.141724 3.872540 3.377278 8.180414 7.103605 4.436681 5.172531 6.719093 5.344971 5.209920 9.855106 9.638029 8.740880 9.487871 9.604671 8.342172 3.014810 4.092610 2.476965 3.699859 8.483878 9.718137 0.000000 4.876394 5.362025 7.610702 6.798847 8.842645 10.994200 5.619075 7.123772 5.862416 4.592876 6.314210 8.255731 7.724832 3.428051 7.619753 2.733792 2.153709 9.309976 9.983919 3.388811 1.085339 10.617682 3.872372 2.141543 3.377131 6.261071 5.262308 5.266831 4.451589 7.224446 6.709115 5.794708 8.598317 9.147008 8.075459 7.864101 8.750294 7.241695 4.056696 3.004027 3.704029 2.482514 8.779841 10.113899 4.291402 0.000000 15.408462 7.649494 5.123817 5.473808 3.245328 2.155562 6.912829 5.591265 6.984398 7.256592 7.621151 5.986440 4.758363 8.779442 4.606671 9.369077 10.870239 2.201326 3.176254 11.573218 11.717679 1.079227 12.959952 13.090436 13.645278 7.653730 7.053191 6.849258 6.993409 7.511390 7.459520 8.683557 6.474510 5.279911 6.829552 5.510539 3.865781 4.694555 9.187936 9.298468 9.040395 9.178034 2.762980 4.191554 11.125849 11.392972 0.000000 2.872523 8.172130 8.813389 9.121221 10.854574 13.033931 7.771421 10.095980 9.237870 6.761620 7.569722 11.046442 11.005952 5.382549 9.451756 4.688080 3.417494 11.420551 11.939244 2.157938 3.870165 12.743771 1.083103 3.405696 2.153319 9.867841 8.970015 6.796873 7.306371 8.554713 7.379490 6.868554 11.739482 11.700218 10.585556 11.518573 11.823292 10.534784 4.921318 5.658524 4.747878 5.486793 10.922761 11.940579 2.472390 4.955456 13.570011 0.000000 2.873488 7.390780 9.701865 9.015357 11.129247 13.303193 7.692060 9.386183 8.069524 6.766451 8.071151 10.377873 10.110753 5.373698 9.828447 4.687578 3.417524 11.669781 12.230258 3.870370 2.157867 12.986271 3.405824 1.083121 2.153564 8.343345 7.592982 7.366380 6.814029 8.957809 8.421832 7.322896 10.704466 11.298464 10.042251 10.220231 11.139064 9.685033 5.621344 4.927651 5.489696 4.750205 11.154277 12.265262 4.955643 2.471985 13.789940 4.298306 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6078677 0.0648552 0.0624924 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 2286.8046605632 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 -0.0587491506 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2287.8540101648 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 -0.0591325150 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2289.0666942206 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 -0.0591160041 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2287.5609536358 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 -0.0589348156 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2288.2506491897 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 -0.0590248651 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2288.3854731002 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 -0.0590674081 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2288.6963909419 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 -0.0590993013 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2288.7844216487 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 -0.0591131204 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2288.7066348668 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 -0.0591148463 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2288.7249009819 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 -0.0591207408 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2288.7025816446 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 -0.0591203755 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2288.7024384926 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 -0.0591207175 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2288.6973274438 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 -0.0591186050 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2288.6791236336 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 -0.0591175799 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 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= 1.39D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 8.63D-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 -1513.04610882426 -1513.31395707701 -0.267848252755 -1513.69546897959 -0.381511902578 -1513.33070130423 0.364767675359 -1513.74315406040 -0.412452756165 -1513.77588731376 -0.032733253367 -1513.77628816924 -0.000400855477 -1513.77629821529 -0.000010046047 -1513.77630100467 -0.000002789381 -1513.77630114966 -0.000000144995 -1513.77630116188 -0.000000012212 -1513.77630116327 -0.000000001392 -1513.77630116331 -0.000000000043 -1513.77630116355 -0.000000000235 -1513.77630116347 0.000000000080 -1513.77630116342 0.000000000044 -1513.77630116 16 1.508737155897e+03 -8.151423802195e+03 2.825473839880e+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. -7.24867616e-02 1.76157907e+00 -1.28814320e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011621457 0.008859669 0.005384481 -0.002957651 0.011297445 0.010397717 -0.017741819 -0.008850356 0.001650598 -0.000107875 -0.004660988 -0.000251834 -0.000474412 0.002090948 0.000089969 0.012346225 -0.008998028 0.002509968 -0.010374322 -0.005517958 0.001977148 0.006916555 0.003572443 -0.002518287 0.008025052 0.008149722 -0.007734718 -0.001641698 -0.001263672 -0.004279272 -0.001645955 -0.002226381 0.005492402 0.004536523 -0.001336916 0.004373320 0.002796934 -0.000750386 -0.005385495 0.000232493 0.000378455 0.002652791 0.006502280 0.006462601 -0.000240121 -0.000379192 -0.000755589 -0.003141198 0.001285924 -0.001355721 -0.001871105 -0.003861899 -0.000214350 -0.010259672 -0.000304123 0.004923399 0.016017261 -0.000776768 -0.004678555 0.000401642 0.003657417 0.002421549 -0.001953433 0.002909266 -0.005809389 -0.011765829 -0.003741234 -0.002928300 0.001962406 0.001138879 0.004975060 -0.000605373 0.005985087 -0.004482155 -0.002643599 -0.000201862 -0.000432804 0.001314349 -0.001137683 -0.000838526 0.000548836 0.000909380 -0.001461762 0.000752160 0.001350363 0.000367088 0.000776629 0.002150801 0.000401757 -0.000792476 -0.000250217 -0.001453053 -0.001839910 0.000108128 0.002039444 -0.001007338 0.000565039 0.001711557 -0.001029812 -0.000631001 -0.001241160 -0.000785090 -0.001998277 0.000439990 0.000635556 0.000776203 0.001867225 0.000618624 -0.000014661 -0.001477420 0.000988113 -0.001677463 -0.000455164 0.000007512 -0.000400342 -0.000412614 0.000544134 0.001013934 0.000718759 0.000220681 -0.000604082 -0.001245375 -0.000047799 0.000702314 0.000932371 -0.000834367 -0.000619534 0.000390526 0.000528626 -0.000675359 0.000822939 -0.000496931 0.000209161 -0.001266575 -0.000064688 0.001120902 0.000245408 -0.000498476 0.000251434 -0.000224806 -0.000472629 -0.001163984 0.000103976 0.000512357 -0.000487423 0.001165668 0.000162173 0.017741819 0.004208653 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1513.78001994920 -1513.78002207692 -0.000002127727 -1513.78002209434 -0.000000017414 -1513.78002210161 -0.000000007273 -1513.78002210226 -0.000000000647 -1513.78002210225 0.000000000002 -1513.78002210228 -0.000000000029 -1513.78002210222 0.000000000061 -1513.78002210238 -0.000000000160 -1513.78002210 9 1.508075020546e+03 -8.121288919326e+03 2.810816972073e+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) PT179973S Sun Dec 5 18:03:16 2021 2.81610029e-03 1.70892549e+00 -1.31890774e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1513.7800221 2.472E-9 5.146E-6 -5.1036769,-14.8675013,19.9711781,30.9055883,0.8544621,-4.5399517 C01 [X(C19H24Cl1N3O2)] 1.0530654 1.687823 -0.8380088 0.000002062 -0.000000090 0.000003180 0.000001707 -0.000009438 -0.000007764 -0.000002407 -0.000000611 -0.000004684 -0.000013462 0.000013146 0.000002748 0.000001663 0.000005165 -0.000019895 0.000010669 -0.000004526 -0.000008288 0.000002681 0.000005075 0.000005413 0.000012489 -0.000001484 -0.000000059 -0.000004491 -0.000002870 0.000014565 -0.000007781 0.000004792 0.000001653 -0.000000984 -0.000006785 0.000000278 0.000000566 -0.000002401 -0.000000096 0.000000766 0.000003407 0.000000364 -0.000000494 -0.000001725 -0.000002443 -0.000006692 -0.000017336 0.000002454 0.000004237 0.000000514 0.000003380 0.000003127 0.000002319 0.000000124 -0.000003201 0.000008638 -0.000011384 -0.000004222 -0.000003984 0.000014446 -0.000001886 -0.000000531 0.000000439 0.000000807 0.000006530 0.000003654 -0.000002827 -0.000002270 -0.000005233 0.000004848 -0.000002808 -0.000002780 0.000007078 -0.000002137 0.000002325 -0.000006487 0.000006169 0.000006080 0.000001791 -0.000001199 0.000006673 0.000000320 0.000001750 -0.000000022 0.000001233 0.000000474 -0.000002959 0.000004304 0.000003474 -0.000001508 -0.000000330 -0.000004657 -0.000000617 -0.000001789 -0.000007776 -0.000007044 -0.000003958 -0.000006197 -0.000001362 -0.000001856 -0.000002519 0.000004055 -0.000002899 -0.000004765 0.000001622 -0.000001502 -0.000005536 0.000005846 0.000000746 0.000003539 0.000005019 0.000000710 0.000000528 0.000001835 0.000001517 0.000002278 -0.000000106 -0.000001077 -0.000000692 0.000000840 0.000001432 -0.000000034 0.000003512 -0.000000086 0.000003319 -0.000003595 0.000002683 0.000006219 0.000000071 0.000003041 0.000005617 -0.000006619 -0.000002417 -0.000003481 -0.000006353 -0.000000845 0.000001556 -0.000002815 0.000002102 0.000003804 0.000006067 -0.000001724 0.000004015 -0.000007510 -0.000001401 -0.000000234 -0.000001079 0.000002236 0.000003757 0.000007572 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 CONF256 octanol 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 CONF256 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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/octanol/CONF256/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 1.7709 1.428 1.4252 1.2254 1.5125 1.5072 1.3398 1.4494 1.3843 1.3694 1.3148 1.3825 1.5394 1.5214 1.5367 1.533 1.5281 1.0893 1.0959 1.5307 1.0909 1.0946 1.0915 1.089 1.0911 1.0934 1.0889 1.092 1.0941 1.0893 1.0919 1.5398 1.0944 1.0945 1.5096 1.095 1.095 1.3995 1.3995 1.367 1.0774 1.0778 1.394 1.0853 1.394 1.0853 1.0792 1.3905 1.0831 1.3906 1.0831 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 24 107.731 110.2882 119.6833 129.9763 124.3166 127.6584 107.0523 105.7344 102.2716 110.3642 106.9926 110.0483 112.0855 114.3495 98.5857 110.9069 114.8041 109.653 110.1922 111.8836 104.5761 108.2697 111.1046 112.3136 111.1973 109.2835 113.739 108.5815 107.9623 109.8446 109.4925 106.9867 109.7723 111.2256 108.973 109.3917 108.5109 108.917 109.1859 111.6137 110.839 107.7961 108.4958 108.8126 108.0066 112.5509 111.3077 107.5452 108.1738 109.089 111.5564 110.2401 110.0205 108.7504 109.2176 106.9331 125.5694 117.988 116.4391 112.1605 109.1308 109.1461 109.6391 109.6147 107.0117 120.9024 120.8662 118.1854 105.4635 121.7025 132.8241 111.3721 122.0721 126.5386 121.3982 119.6232 118.9784 121.4074 119.6316 118.9608 110.3446 121.7553 127.9001 118.7947 120.674 120.5311 118.7849 120.6663 120.5486 119.2724 119.2981 121.4293 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 30.137 -86.9251 148.0946 -42.7724 -162.7045 77.2826 -6.4968 110.7918 -120.766 175.875 -66.8364 61.6058 -16.9525 97.9947 -133.9747 160.3584 -84.6945 43.3362 2.4063 -178.29 -174.6902 4.6135 67.8564 -111.5022 -99.368 81.2734 -171.2714 9.7372 -1.8227 179.186 170.6307 -7.9542 1.6442 -176.9407 -0.7391 177.7685 -0.4661 179.4639 -63.4091 173.9694 58.3116 -175.5445 61.834 -53.8238 57.2648 -65.3568 178.9854 -65.2524 173.5415 53.4555 46.0841 -75.122 164.792 172.2206 51.0145 -69.0715 34.8347 152.019 -85.1582 -81.0868 36.0975 158.9203 155.3376 -87.4781 35.3447 -173.7404 67.1854 -54.278 -65.9149 175.0109 53.5475 56.6619 -62.4123 176.1243 161.1815 -80.2503 42.5738 50.9876 169.5559 -67.6201 -71.2815 47.2868 170.1108 174.2628 -64.8046 52.889 -63.8127 57.1199 174.8135 53.3956 174.3282 -67.9782 179.2297 57.5348 -59.0956 57.4319 -64.263 179.1066 -58.9314 179.3737 62.7433 -89.164 88.3276 32.2396 -150.2688 149.4299 -33.0785 177.6356 -2.5251 0.0784 179.9176 -177.6453 2.5112 -0.0871 -179.9306 1.4373 -178.4873 -179.7328 0.3426 -0.0676 179.7581 -179.9079 -0.0822 0.0847 -179.7497 179.9292 0.0948 179.8706 0.0646 0.0447 -179.7613 -179.8789 -0.073 -0.0443 179.7617 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00097 0.00133 0.00210 0.00240 0.00320 0.00329 0.00363 0.00391 0.00593 0.00743 0.01170 0.01254 0.01383 0.01560 0.01721 0.01735 0.02012 0.02070 0.02231 0.02540 0.02621 0.02626 0.02811 0.02866 0.02901 0.03518 0.03774 0.03881 0.03939 0.03988 0.04283 0.04354 0.04418 0.04428 0.04443 0.04495 0.04538 0.04628 0.04661 0.04745 0.04986 0.05322 0.05498 0.06096 0.06565 0.06720 0.07007 0.07387 0.07812 0.07917 0.09012 0.09411 0.09939 0.10116 0.10220 0.10620 0.11223 0.11483 0.11522 0.11850 0.11977 0.12130 0.12244 0.12400 0.12457 0.12570 0.13648 0.13882 0.14207 0.14452 0.14630 0.14878 0.15049 0.15095 0.15474 0.16613 0.17236 0.17899 0.17972 0.18623 0.19325 0.19508 0.20187 0.20247 0.21030 0.22269 0.22500 0.23443 0.23684 0.24053 0.24811 0.24841 0.26279 0.27026 0.27490 0.27765 0.28355 0.29174 0.29674 0.30160 0.31092 0.31910 0.32561 0.32643 0.32738 0.33033 0.33138 0.33294 0.33424 0.33500 0.33719 0.33828 0.33896 0.33939 0.34215 0.34266 0.34467 0.34658 0.34875 0.34938 0.35065 0.35300 0.35554 0.35581 0.35928 0.36077 0.36982 0.37308 0.37477 0.40085 0.40857 0.41718 0.43199 0.46062 0.46125 0.46201 0.50162 0.51073 0.56966 0.71101 0.77146 Angle between quadratic step and forces= 74.09 degrees. 1 2 0.00024152 0.00000008 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 3.34646 2.69852 2.69315 2.31561 2.85829 2.84812 2.53193 2.73895 2.61594 2.58783 2.48461 2.61251 2.90914 2.87506 2.90401 2.89687 2.88776 2.05841 2.07099 2.89267 2.06149 2.06854 2.06265 2.05786 2.06191 2.06627 2.05765 2.06356 2.06747 2.05845 2.06348 2.90982 2.06803 2.06828 2.85267 2.06928 2.06929 2.64465 2.64463 2.58321 2.03600 2.03680 2.63420 2.05096 2.63419 2.05099 2.03944 2.62767 2.04677 2.62777 2.04680 1.88026 1.92489 2.08887 2.26851 2.16973 2.22806 1.86842 1.84541 1.78498 1.92622 1.86737 1.92070 1.95626 1.99577 1.72065 1.93569 2.00371 1.91381 1.92322 1.95274 1.82520 1.88966 1.93914 1.96024 1.94076 1.90736 1.98512 1.89510 1.88430 1.91715 1.91101 1.86727 1.91589 1.94125 1.90194 1.90924 1.89387 1.90096 1.90565 1.94803 1.93451 1.88140 1.89361 1.89914 1.88507 1.96438 1.94269 1.87702 1.88799 1.90396 1.94703 1.92405 1.92022 1.89805 1.90621 1.86634 2.19160 2.05928 2.03224 1.95757 1.90469 1.90496 1.91356 1.91314 1.86771 2.11015 2.10951 2.06273 1.84069 2.12411 2.31822 1.94381 2.13056 2.20852 2.11880 2.08782 2.07657 2.11896 2.08797 2.07626 1.92588 2.12503 2.23228 2.07336 2.10616 2.10366 2.07319 2.10602 2.10397 2.08170 2.08214 2.11934 0.52599 -1.51713 2.58474 -0.74652 -2.83973 1.34884 -0.11339 1.93368 -2.10776 3.06960 -1.16651 1.07522 -0.29588 1.71033 -2.33830 2.79878 -1.47820 0.75636 0.04200 -3.11175 -3.04892 0.08052 1.18432 -1.94608 -1.73430 1.41849 -2.98925 0.16995 -0.03181 3.12739 2.97807 -0.13883 0.02870 -3.08820 -0.01290 3.10264 -0.00814 3.13224 -1.10670 3.03634 1.01773 -3.06383 1.07921 -0.93940 0.99946 -1.14069 3.12389 -1.13887 3.02887 0.93297 0.80432 -1.31113 2.87616 3.00582 0.89037 -1.20553 0.60798 2.65323 -1.48629 -1.41523 0.63002 2.77368 2.71115 -1.52678 0.61688 -3.03234 1.17261 -0.94733 -1.15043 3.05452 0.93458 0.98894 -1.08930 3.07395 2.81315 -1.40063 0.74305 0.88990 2.95931 -1.18019 -1.24410 0.82531 2.96899 3.04146 -1.13105 0.92309 -1.11374 0.99693 3.05107 0.93193 3.04260 -1.18644 3.12815 1.00417 -1.03141 1.00238 -1.12160 3.12600 -1.02855 3.13066 1.09508 -1.55621 1.54161 0.56269 -2.62269 2.60804 -0.57733 3.10033 -0.04407 0.00137 3.14015 -3.10049 0.04383 -0.00152 -3.14038 0.02509 -3.11519 -3.13693 0.00598 -0.00118 3.13737 -3.13998 -0.00143 0.00148 -3.13722 3.14036 0.00165 3.13933 0.00113 0.00078 -3.13743 -3.13948 -0.00127 -0.00077 3.13743 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 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-0.00010 -0.00010 -0.00011 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 -0.00011 -0.00011 -0.00011 -0.00011 -0.00012 -0.00011 0.00020 0.00022 0.00022 0.00024 0.00020 0.00022 0.00004 0.00003 0.00001 0.00001 -0.00003 -0.00003 -0.00001 -0.00001 -0.00004 -0.00001 -0.00005 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00003 -0.00003 -0.00001 -0.00002 0.00003 0.00002 0.00004 -0.00000 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 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 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00004 0.00001 0.00004 -0.00004 0.00007 -0.00015 0.00001 -0.00001 0.00001 -0.00001 0.00003 -0.00002 -0.00004 0.00003 -0.00003 -0.00001 0.00003 0.00003 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00000 0.00003 -0.00000 -0.00005 0.00002 0.00000 -0.00000 -0.00003 -0.00004 0.00004 0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00003 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00000 -0.00000 -0.00002 0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00002 -0.00004 0.00002 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00002 0.00001 -0.00002 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00013 -0.00010 -0.00015 0.00006 0.00006 0.00005 0.00015 0.00013 0.00012 -0.00003 -0.00005 -0.00006 -0.00010 -0.00008 -0.00008 0.00011 0.00012 0.00013 0.00002 0.00003 -0.00020 -0.00019 0.00028 0.00028 0.00072 0.00071 0.00038 0.00039 -0.00000 0.00001 -0.00033 -0.00043 0.00004 -0.00006 -0.00006 0.00004 0.00006 0.00003 0.00004 -0.00000 0.00003 0.00005 0.00000 0.00003 0.00010 0.00006 0.00009 0.00053 0.00056 0.00055 0.00054 0.00057 0.00056 0.00050 0.00053 0.00052 0.00002 0.00003 0.00001 0.00003 0.00004 0.00002 0.00003 0.00004 0.00002 -0.00016 -0.00018 -0.00016 -0.00018 -0.00021 -0.00019 -0.00019 -0.00021 -0.00019 -0.00022 -0.00022 -0.00023 -0.00019 -0.00019 -0.00020 -0.00021 -0.00022 -0.00022 -0.00015 -0.00013 -0.00013 -0.00012 -0.00010 -0.00010 -0.00011 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 -0.00011 -0.00011 -0.00011 -0.00011 -0.00012 -0.00011 0.00020 0.00022 0.00022 0.00024 0.00020 0.00022 0.00004 0.00003 0.00001 0.00001 -0.00003 -0.00003 -0.00001 -0.00001 -0.00004 -0.00001 -0.00005 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 3.34645 2.69849 2.69313 2.31561 2.85827 2.84815 2.53196 2.73899 2.61594 2.58785 2.48463 2.61252 2.90914 2.87506 2.90401 2.89686 2.88776 2.05842 2.07101 2.89266 2.06150 2.06855 2.06265 2.05786 2.06191 2.06627 2.05766 2.06357 2.06747 2.05845 2.06348 2.90981 2.06803 2.06829 2.85267 2.06928 2.06930 2.64465 2.64463 2.58322 2.03599 2.03680 2.63420 2.05096 2.63419 2.05099 2.03944 2.62768 2.04677 2.62778 2.04681 1.88030 1.92490 2.08891 2.26847 2.16981 2.22791 1.86843 1.84540 1.78499 1.92621 1.86741 1.92068 1.95622 1.99580 1.72062 1.93568 2.00374 1.91383 1.92320 1.95273 1.82522 1.88967 1.93915 1.96024 1.94074 1.90735 1.98515 1.89510 1.88425 1.91717 1.91101 1.86727 1.91586 1.94121 1.90197 1.90926 1.89389 1.90097 1.90564 1.94801 1.93453 1.88143 1.89360 1.89912 1.88506 1.96436 1.94271 1.87704 1.88799 1.90396 1.94700 1.92407 1.92021 1.89807 1.90621 1.86633 2.19162 2.05930 2.03221 1.95759 1.90470 1.90495 1.91355 1.91313 1.86770 2.11014 2.10953 2.06272 1.84068 2.12413 2.31820 1.94380 2.13055 2.20853 2.11880 2.08783 2.07656 2.11896 2.08797 2.07625 1.92589 2.12504 2.23225 2.07337 2.10616 2.10366 2.07320 2.10602 2.10396 2.08171 2.08215 2.11932 0.52586 -1.51723 2.58458 -0.74646 -2.83967 1.34889 -0.11324 1.93381 -2.10765 3.06957 -1.16656 1.07516 -0.29598 1.71025 -2.33838 2.79889 -1.47808 0.75649 0.04202 -3.11172 -3.04912 0.08033 1.18460 -1.94581 -1.73358 1.41920 -2.98887 0.17033 -0.03181 3.12739 2.97774 -0.13925 0.02874 -3.08826 -0.01296 3.10269 -0.00807 3.13227 -1.10666 3.03634 1.01776 -3.06378 1.07921 -0.93937 0.99956 -1.14064 3.12397 -1.13834 3.02943 0.93353 0.80486 -1.31055 2.87673 3.00632 0.89090 -1.20500 0.60800 2.65326 -1.48628 -1.41520 0.63006 2.77370 2.71118 -1.52674 0.61690 -3.03250 1.17242 -0.94749 -1.15062 3.05431 0.93439 0.98875 -1.08951 3.07376 2.81292 -1.40085 0.74283 0.88971 2.95911 -1.18039 -1.24431 0.82509 2.96878 3.04131 -1.13118 0.92295 -1.11386 0.99683 3.05097 0.93182 3.04251 -1.18654 3.12806 1.00408 -1.03151 1.00227 -1.12171 3.12589 -1.02866 3.13055 1.09496 -1.55601 1.54183 0.56290 -2.62245 2.60824 -0.57711 3.10036 -0.04404 0.00138 3.14016 -3.10052 0.04380 -0.00153 -3.14039 0.02505 -3.11520 -3.13697 0.00597 -0.00119 3.13737 -3.13999 -0.00143 0.00147 -3.13723 3.14036 0.00165 3.13933 0.00112 0.00077 -3.13743 -3.13947 -0.00126 -0.00076 3.13745 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000002 0.001278 0.000242 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.312196e-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 1.7709 1.428 1.4252 1.2254 1.5125 1.5072 1.3398 1.4494 1.3843 1.3694 1.3148 1.3825 1.5394 1.5214 1.5367 1.533 1.5281 1.0893 1.0959 1.5307 1.0909 1.0946 1.0915 1.089 1.0911 1.0934 1.0889 1.092 1.0941 1.0893 1.0919 1.5398 1.0944 1.0945 1.5096 1.095 1.095 1.3995 1.3995 1.367 1.0774 1.0778 1.394 1.0853 1.394 1.0853 1.0792 1.3905 1.0831 1.3906 1.0831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 107.731 110.2882 119.6833 129.9763 124.3166 127.6584 107.0523 105.7344 102.2716 110.3642 106.9926 110.0483 112.0855 114.3495 98.5857 110.9069 114.8041 109.653 110.1922 111.8836 104.5761 108.2697 111.1046 112.3136 111.1973 109.2835 113.739 108.5815 107.9623 109.8446 109.4925 106.9867 109.7723 111.2256 108.973 109.3917 108.5109 108.917 109.1859 111.6137 110.839 107.7961 108.4958 108.8126 108.0066 112.5509 111.3077 107.5452 108.1738 109.089 111.5564 110.2401 110.0205 108.7504 109.2176 106.9331 125.5694 117.988 116.4391 112.1605 109.1308 109.1461 109.6391 109.6147 107.0117 120.9024 120.8662 118.1854 105.4635 121.7025 132.8241 111.3721 122.0721 126.5386 121.3982 119.6232 118.9784 121.4074 119.6316 118.9608 110.3446 121.7553 127.9001 118.7947 120.674 120.5311 118.7849 120.6663 120.5486 119.2724 119.2981 121.4293 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 30.137 -86.9251 148.0946 -42.7724 -162.7045 77.2826 -6.4968 110.7918 -120.766 175.875 -66.8364 61.6058 -16.9525 97.9947 -133.9747 160.3584 -84.6945 43.3362 2.4063 -178.29 -174.6902 4.6135 67.8564 -111.5022 -99.368 81.2734 -171.2714 9.7372 -1.8227 179.186 170.6307 -7.9542 1.6442 -176.9407 -0.7391 177.7685 -0.4661 179.4639 -63.4091 173.9694 58.3116 -175.5445 61.834 -53.8238 57.2648 -65.3568 178.9854 -65.2524 173.5415 53.4555 46.0841 -75.122 164.792 172.2206 51.0145 -69.0715 34.8347 152.019 -85.1582 -81.0868 36.0975 158.9203 155.3376 -87.4781 35.3447 -173.7404 67.1854 -54.278 -65.9149 175.0109 53.5475 56.6619 -62.4123 176.1243 161.1815 -80.2503 42.5738 50.9876 169.5559 -67.6201 -71.2815 47.2868 170.1108 174.2628 -64.8046 52.889 -63.8127 57.1199 174.8135 53.3956 174.3282 -67.9782 179.2297 57.5348 -59.0956 57.4319 -64.263 179.1066 -58.9314 179.3737 62.7433 -89.164 88.3276 32.2396 -150.2688 149.4299 -33.0785 177.6356 -2.5251 0.0784 179.9176 -177.6453 2.5112 -0.0871 -179.9306 1.4373 -178.4873 -179.7328 0.3426 -0.0676 179.7581 -179.9079 -0.0822 0.0847 -179.7497 179.9292 0.0948 179.8706 0.0646 0.0447 -179.7613 -179.8789 -0.073 -0.0443 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2288.6791236336 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 -0.0591175799 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 9.185478 0.000000 10.840763 4.164877 0.000000 10.629258 2.290219 2.281828 0.000000 12.639960 4.641017 2.295475 2.371749 0.000000 14.845932 6.518536 4.296558 4.391454 2.217274 0.000000 9.207184 1.427994 2.819966 1.512540 3.781015 5.848878 0.000000 11.293394 2.344134 3.707543 1.507159 2.958575 4.504452 2.477944 0.000000 10.132449 1.425155 4.509533 2.307515 4.333148 6.029134 2.304303 1.536736 0.000000 8.276963 2.437017 3.062197 2.500829 4.400138 6.603802 1.539450 3.479880 3.076449 0.000000 9.187657 2.371442 3.036781 2.516535 4.382707 6.286897 1.521417 3.580807 3.554398 2.572150 0.000000 12.209533 3.030233 4.476048 2.504083 3.484574 4.456563 3.358278 1.532957 2.509204 4.683503 3.949108 0.000000 12.174775 3.664039 4.314679 2.557175 2.972719 4.162616 3.716604 1.528136 2.513547 4.306489 4.958541 2.536023 0.000000 6.770919 3.018710 4.353482 3.886331 5.897650 8.095933 2.571064 4.729065 3.949025 1.530736 3.086907 5.801103 5.650781 0.000000 11.242521 3.562334 1.225370 1.339841 1.449390 3.614303 2.467809 2.580979 3.612234 3.071225 3.055096 3.366041 3.156095 4.521621 0.000000 6.072682 4.379460 5.211147 5.032214 6.789166 9.001494 3.928190 5.845406 5.051486 2.538937 4.548502 7.082945 6.492963 1.539810 5.498702 0.000000 4.563808 5.363531 6.548744 6.359427 8.224553 10.441030 5.099491 7.123016 6.167888 3.885801 5.472233 8.259997 7.861746 2.530490 6.887273 1.509568 0.000000 13.236342 5.646105 3.068006 3.426427 1.384298 2.256972 4.787787 3.858894 5.153426 5.066509 5.559084 4.576748 3.339742 6.586477 2.505848 7.225459 8.716757 0.000000 13.720418 5.345744 3.303619 3.244892 1.369419 1.314800 4.649077 3.521238 5.023161 5.536894 4.998344 3.453461 3.578848 6.984347 2.530079 8.004369 9.397570 2.214359 0.000000 4.028000 6.292262 6.979909 7.146685 8.895985 11.101722 5.854487 8.085019 7.248511 4.708256 5.916299 9.144915 8.909054 3.364057 7.517600 2.531274 1.399486 9.416793 10.037895 0.000000 4.028194 5.726988 7.609931 7.071276 9.083701 11.278837 5.795642 7.592237 6.422106 4.712176 6.275671 8.696373 8.295228 3.356136 7.782864 2.530814 1.399478 9.586098 10.231831 2.401510 0.000000 14.572304 6.667828 4.174883 4.463784 2.189513 1.382481 5.911250 4.658685 6.087170 6.358204 6.569622 5.033873 4.015383 7.882558 3.587534 8.578673 10.065756 1.366976 2.150764 10.758151 10.919073 0.000000 2.734507 7.363381 8.311516 8.417028 10.240635 12.444254 7.059612 9.299122 8.363304 6.007686 7.016139 10.294152 10.170011 4.579976 8.844313 3.819548 2.436059 10.797076 11.352214 1.393961 2.787070 12.134455 0.000000 2.734901 6.881764 8.852494 8.352537 10.405807 12.604152 7.010505 8.869734 7.650848 6.010871 7.324855 9.893874 9.631399 4.574211 9.073179 3.819303 2.436156 10.946564 11.525836 2.787255 1.393954 12.278817 2.425623 0.000000 1.770871 7.604683 9.143595 8.937157 10.911594 13.123209 7.550311 9.631973 8.522158 6.544470 7.636209 10.617469 10.475364 5.058352 9.528757 4.301875 2.792939 11.478184 12.021147 2.396640 2.396557 12.818490 1.390504 1.390554 0.000000 10.520149 2.047161 5.513319 3.258944 5.148277 6.612052 3.233138 2.195256 1.089265 4.075506 4.277106 2.613270 3.014069 4.748563 4.563530 5.854452 6.831178 5.983639 5.649293 7.948055 6.903633 6.783314 8.967029 8.046254 8.992716 0.000000 9.792571 2.087311 4.736910 2.768545 4.638237 6.420721 2.714141 2.186436 1.095920 2.911518 4.151922 3.446216 2.600810 3.745964 3.927265 4.558641 5.719993 5.209193 5.524940 6.907478 5.913616 6.243791 8.042606 7.198216 8.149982 1.782131 0.000000 8.625330 3.361270 2.408309 2.736407 4.115298 6.322618 2.151798 3.986704 3.933905 1.090895 2.849063 5.173800 4.673297 2.160312 2.795084 2.809273 4.196917 4.662603 5.320067 4.793706 5.242795 5.984356 6.157361 6.516629 6.885646 4.985913 3.776763 0.000000 8.611313 2.654725 3.547257 2.663667 4.420452 6.570093 2.146498 3.282697 2.784608 1.094623 3.487568 4.687047 3.777852 2.158606 3.313072 2.722787 4.144989 4.876199 5.627297 5.174190 4.784224 6.176824 6.465745 6.155012 6.862666 3.782943 2.261791 1.756694 0.000000 10.101555 2.659399 3.394004 2.659096 4.296288 5.931369 2.151656 3.478477 3.685662 3.500609 1.091505 3.410701 4.931543 4.117218 3.196821 5.603783 6.515422 5.604354 4.616648 6.966469 7.243977 6.435057 8.020037 8.264761 8.599254 4.238322 4.500367 3.783691 4.285099 0.000000 9.293665 3.330653 2.521867 2.904526 4.310145 6.216587 2.167997 4.228652 4.403868 2.776794 1.088970 4.673100 5.459558 3.320181 2.964968 4.597213 5.543862 5.405287 4.975610 5.793681 6.539778 6.432695 6.937180 7.577633 7.734310 5.229659 4.878974 2.626855 3.781527 1.779477 0.000000 8.340245 2.551797 4.024481 3.434743 5.448368 7.363124 2.141185 4.320512 3.935332 2.881386 1.091114 4.661175 5.733286 2.826632 4.099309 4.318940 4.974175 6.595872 6.070386 5.354347 5.680728 7.637376 6.320500 6.602156 6.870349 4.521379 4.484065 3.327714 3.830854 1.771478 1.773923 0.000000 12.699376 3.577334 5.508338 3.441628 4.345044 5.053755 4.202892 2.155743 2.782984 5.445477 4.883954 1.093423 2.743799 6.484155 4.360315 7.719600 8.852310 5.279635 4.236695 9.827409 9.143269 5.618415 10.934952 10.318258 11.141301 2.479597 3.650908 6.039710 5.305362 4.353256 5.686089 5.478261 0.000000 13.034923 3.931002 4.370166 2.830526 3.012070 3.553398 3.950947 2.182948 3.470583 5.256301 4.380208 1.088864 2.823837 6.490736 3.268206 7.751186 8.992635 4.112470 2.611248 9.805091 9.538231 4.331831 10.998597 10.759065 11.418674 3.676535 4.315441 5.553836 5.304440 3.742207 4.914173 5.228249 1.763224 0.000000 11.732040 2.723172 4.580806 2.719173 4.064921 5.158576 3.140397 2.175640 2.706661 4.620279 3.371048 1.091990 3.484984 5.541262 3.649507 6.948332 8.001246 5.300176 4.022030 8.798415 8.435062 5.823897 9.876046 9.550597 10.202872 2.746211 3.774530 5.163418 4.837589 2.669708 4.196766 3.956690 1.773578 1.773394 0.000000 12.456329 4.007638 5.368521 3.448509 4.032548 4.976883 4.399807 2.136774 2.649153 4.984402 5.669520 2.845792 1.094058 6.183734 4.210574 6.994517 8.284094 4.338319 4.489134 9.424014 8.546575 4.873716 10.626890 9.849144 10.799162 2.774316 2.668229 5.502101 4.355479 5.602958 6.297106 6.327622 2.620228 3.294099 3.798162 0.000000 13.126325 4.504626 4.406530 3.010738 2.558284 3.229915 4.390052 2.190545 3.475367 5.066348 5.457896 2.725923 1.089285 6.492273 3.232873 7.351393 8.759950 2.795062 2.875088 9.739051 9.277521 3.156242 11.031375 10.622037 11.413101 3.919246 3.675037 5.264254 4.634445 5.298206 5.846013 6.341968 2.954863 2.581075 3.765993 1.761256 0.000000 11.748046 3.893240 4.138334 2.719576 3.085046 4.514463 3.748975 2.177211 2.833127 3.934877 5.123333 3.484409 1.091948 5.296891 3.145830 5.916078 7.335371 3.135070 4.009921 8.399119 7.806860 4.039091 9.691486 9.177757 10.019362 3.529169 2.517475 4.204561 3.230680 5.313983 5.503271 5.876679 3.784217 3.773575 4.324982 1.770464 1.776760 0.000000 6.579798 3.472561 4.388009 4.257490 6.192624 8.359870 2.864327 5.271030 4.627103 2.167909 2.803993 6.162641 6.341594 1.094354 4.753735 2.156840 2.743206 6.988681 7.191007 3.125830 3.727443 8.250869 4.276318 4.738407 4.945538 5.399680 4.620056 2.481950 3.066184 3.861309 2.853193 2.350978 6.933354 6.779970 5.750341 6.947277 7.097269 6.074900 0.000000 6.605668 2.661748 5.083525 4.150928 6.370841 8.512733 2.769684 4.690575 3.616160 2.165227 3.330190 5.657669 5.681402 1.094488 5.041044 2.162956 2.762192 7.134041 7.371629 3.759728 3.132473 8.382903 4.771328 4.289544 4.970588 4.214021 3.454535 3.064522 2.546094 4.220507 3.857588 2.871261 6.201145 6.483622 5.332030 6.042937 6.610132 5.445751 1.758755 0.000000 6.535762 4.966780 4.869621 5.160415 6.609468 8.801355 4.223112 6.159800 5.609470 2.751886 4.755721 7.431054 6.722509 2.162230 5.356931 1.095015 2.142190 6.933321 7.867430 2.674245 3.375689 8.295080 4.048530 4.547218 4.793637 6.518546 5.128902 2.576685 3.007249 5.832868 4.557607 4.680675 8.159505 7.973122 7.347498 7.349484 7.474209 6.064945 2.505512 3.062585 0.000000 6.535374 4.447691 5.523763 5.091529 6.799335 8.970013 4.172779 5.689409 4.823689 2.764504 5.092562 7.034366 6.125096 2.162433 5.634033 1.095023 2.141888 7.104380 8.054720 3.373065 2.676797 8.451100 4.545014 4.050040 4.793166 5.587540 4.125637 3.158369 2.494694 6.086332 5.254778 4.965763 7.562968 7.740821 7.038458 6.521168 7.035818 5.457678 3.058337 2.502598 1.760610 0.000000 12.731172 5.725221 3.150559 3.637949 2.155136 3.318067 4.820839 4.160294 5.230982 4.766294 5.736408 5.159540 3.545647 6.245605 2.787449 6.673296 8.177855 1.077402 3.238266 8.895013 9.054234 2.243137 10.285878 10.425275 10.963267 6.138241 5.070805 4.289964 4.454030 5.976554 5.540157 6.706451 5.840850 4.878631 5.866646 4.513678 3.252874 3.002048 6.729123 6.860566 6.312951 6.478052 0.000000 13.687090 5.176442 3.575408 3.330644 2.145807 2.139585 4.576824 3.580209 5.018236 5.693118 4.666267 3.114453 3.998319 7.037585 2.840465 8.207668 9.520752 3.242104 1.077827 10.116623 10.331403 3.202968 11.378277 11.571651 12.035275 5.539376 5.703618 5.569389 5.924787 4.078333 4.718223 5.699462 3.942402 2.183955 3.461543 4.822097 3.414308 4.600672 7.136724 7.344787 8.145335 8.348193 4.216997 0.000000 4.876183 6.394704 6.441745 6.938262 8.494691 10.667113 5.727018 8.034459 7.386176 4.585605 5.660389 9.080592 8.862433 3.441844 7.127892 2.734398 2.153611 8.995794 9.625631 1.085320 3.388736 10.319849 2.141724 3.872540 3.377278 8.180414 7.103605 4.436681 5.172531 6.719093 5.344971 5.209920 9.855106 9.638029 8.740880 9.487871 9.604671 8.342172 3.014810 4.092610 2.476965 3.699859 8.483878 9.718137 0.000000 4.876394 5.362025 7.610702 6.798847 8.842645 10.994200 5.619075 7.123772 5.862416 4.592876 6.314210 8.255731 7.724832 3.428051 7.619753 2.733792 2.153709 9.309976 9.983919 3.388811 1.085339 10.617682 3.872372 2.141543 3.377131 6.261071 5.262308 5.266831 4.451589 7.224446 6.709115 5.794708 8.598317 9.147008 8.075459 7.864101 8.750294 7.241695 4.056696 3.004027 3.704029 2.482514 8.779841 10.113899 4.291402 0.000000 15.408462 7.649494 5.123817 5.473808 3.245328 2.155562 6.912829 5.591265 6.984398 7.256592 7.621151 5.986440 4.758363 8.779442 4.606671 9.369077 10.870239 2.201326 3.176254 11.573218 11.717679 1.079227 12.959952 13.090436 13.645278 7.653730 7.053191 6.849258 6.993409 7.511390 7.459520 8.683557 6.474510 5.279911 6.829552 5.510539 3.865781 4.694555 9.187936 9.298468 9.040395 9.178034 2.762980 4.191554 11.125849 11.392972 0.000000 2.872523 8.172130 8.813389 9.121221 10.854574 13.033931 7.771421 10.095980 9.237870 6.761620 7.569722 11.046442 11.005952 5.382549 9.451756 4.688080 3.417494 11.420551 11.939244 2.157938 3.870165 12.743771 1.083103 3.405696 2.153319 9.867841 8.970015 6.796873 7.306371 8.554713 7.379490 6.868554 11.739482 11.700218 10.585556 11.518573 11.823292 10.534784 4.921318 5.658524 4.747878 5.486793 10.922761 11.940579 2.472390 4.955456 13.570011 0.000000 2.873488 7.390780 9.701865 9.015357 11.129247 13.303193 7.692060 9.386183 8.069524 6.766451 8.071151 10.377873 10.110753 5.373698 9.828447 4.687578 3.417524 11.669781 12.230258 3.870370 2.157867 12.986271 3.405824 1.083121 2.153564 8.343345 7.592982 7.366380 6.814029 8.957809 8.421832 7.322896 10.704466 11.298464 10.042251 10.220231 11.139064 9.685033 5.621344 4.927651 5.489696 4.750205 11.154277 12.265262 4.955643 2.471985 13.789940 4.298306 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6078677 0.0648552 0.0624924 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= 1.39D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 8.63D-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 -1513.78002210225 -1513.78002210 1 1.508075020583e+03 -8.121288919880e+03 2.810816972590e+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= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 15254 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= 2.75D+02 6.03D+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= 4.98D+01 9.26D-01. 147 vectors produced by pass 2 Test12= 5.81D-14 1.00D-09 XBig12= 3.71D-01 4.21D-02. 147 vectors produced by pass 3 Test12= 5.81D-14 1.00D-09 XBig12= 2.20D-03 3.31D-03. 147 vectors produced by pass 4 Test12= 5.81D-14 1.00D-09 XBig12= 5.59D-06 2.26D-04. 129 vectors produced by pass 5 Test12= 5.81D-14 1.00D-09 XBig12= 1.07D-08 9.53D-06. 43 vectors produced by pass 6 Test12= 5.81D-14 1.00D-09 XBig12= 1.61D-11 3.81D-07. 3 vectors produced by pass 7 Test12= 5.81D-14 1.00D-09 XBig12= 2.27D-14 1.96D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 910 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 346.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 419.242 -15.419 326.464 -24.798 -15.261 292.874 431.873 -14.294 369.963 -25.911 -19.830 330.039 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT166775.500S Sun Dec 5 19:59:18 2021 2.81614371e-03 1.70892539e+00 -1.31890778e+00 4.19241680e+02 -1.54191093e+01 3.26463584e+02 -2.47981624e+01 -1.52608791e+01 2.92873843e+02 -5.7199 -0.0008 0.0011 0.0018 4.0944 6.4308 12.8439 21.7764 27.7203 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 5-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=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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/octanol/CONF256/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction oxpoconazole CONF256 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 2288.6791236336 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 -0.0591175799 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 9.185478 0.000000 10.840763 4.164877 0.000000 10.629258 2.290219 2.281828 0.000000 12.639960 4.641017 2.295475 2.371749 0.000000 14.845932 6.518536 4.296558 4.391454 2.217274 0.000000 9.207184 1.427994 2.819966 1.512540 3.781015 5.848878 0.000000 11.293394 2.344134 3.707543 1.507159 2.958575 4.504452 2.477944 0.000000 10.132449 1.425155 4.509533 2.307515 4.333148 6.029134 2.304303 1.536736 0.000000 8.276963 2.437017 3.062197 2.500829 4.400138 6.603802 1.539450 3.479880 3.076449 0.000000 9.187657 2.371442 3.036781 2.516535 4.382707 6.286897 1.521417 3.580807 3.554398 2.572150 0.000000 12.209533 3.030233 4.476048 2.504083 3.484574 4.456563 3.358278 1.532957 2.509204 4.683503 3.949108 0.000000 12.174775 3.664039 4.314679 2.557175 2.972719 4.162616 3.716604 1.528136 2.513547 4.306489 4.958541 2.536023 0.000000 6.770919 3.018710 4.353482 3.886331 5.897650 8.095933 2.571064 4.729065 3.949025 1.530736 3.086907 5.801103 5.650781 0.000000 11.242521 3.562334 1.225370 1.339841 1.449390 3.614303 2.467809 2.580979 3.612234 3.071225 3.055096 3.366041 3.156095 4.521621 0.000000 6.072682 4.379460 5.211147 5.032214 6.789166 9.001494 3.928190 5.845406 5.051486 2.538937 4.548502 7.082945 6.492963 1.539810 5.498702 0.000000 4.563808 5.363531 6.548744 6.359427 8.224553 10.441030 5.099491 7.123016 6.167888 3.885801 5.472233 8.259997 7.861746 2.530490 6.887273 1.509568 0.000000 13.236342 5.646105 3.068006 3.426427 1.384298 2.256972 4.787787 3.858894 5.153426 5.066509 5.559084 4.576748 3.339742 6.586477 2.505848 7.225459 8.716757 0.000000 13.720418 5.345744 3.303619 3.244892 1.369419 1.314800 4.649077 3.521238 5.023161 5.536894 4.998344 3.453461 3.578848 6.984347 2.530079 8.004369 9.397570 2.214359 0.000000 4.028000 6.292262 6.979909 7.146685 8.895985 11.101722 5.854487 8.085019 7.248511 4.708256 5.916299 9.144915 8.909054 3.364057 7.517600 2.531274 1.399486 9.416793 10.037895 0.000000 4.028194 5.726988 7.609931 7.071276 9.083701 11.278837 5.795642 7.592237 6.422106 4.712176 6.275671 8.696373 8.295228 3.356136 7.782864 2.530814 1.399478 9.586098 10.231831 2.401510 0.000000 14.572304 6.667828 4.174883 4.463784 2.189513 1.382481 5.911250 4.658685 6.087170 6.358204 6.569622 5.033873 4.015383 7.882558 3.587534 8.578673 10.065756 1.366976 2.150764 10.758151 10.919073 0.000000 2.734507 7.363381 8.311516 8.417028 10.240635 12.444254 7.059612 9.299122 8.363304 6.007686 7.016139 10.294152 10.170011 4.579976 8.844313 3.819548 2.436059 10.797076 11.352214 1.393961 2.787070 12.134455 0.000000 2.734901 6.881764 8.852494 8.352537 10.405807 12.604152 7.010505 8.869734 7.650848 6.010871 7.324855 9.893874 9.631399 4.574211 9.073179 3.819303 2.436156 10.946564 11.525836 2.787255 1.393954 12.278817 2.425623 0.000000 1.770871 7.604683 9.143595 8.937157 10.911594 13.123209 7.550311 9.631973 8.522158 6.544470 7.636209 10.617469 10.475364 5.058352 9.528757 4.301875 2.792939 11.478184 12.021147 2.396640 2.396557 12.818490 1.390504 1.390554 0.000000 10.520149 2.047161 5.513319 3.258944 5.148277 6.612052 3.233138 2.195256 1.089265 4.075506 4.277106 2.613270 3.014069 4.748563 4.563530 5.854452 6.831178 5.983639 5.649293 7.948055 6.903633 6.783314 8.967029 8.046254 8.992716 0.000000 9.792571 2.087311 4.736910 2.768545 4.638237 6.420721 2.714141 2.186436 1.095920 2.911518 4.151922 3.446216 2.600810 3.745964 3.927265 4.558641 5.719993 5.209193 5.524940 6.907478 5.913616 6.243791 8.042606 7.198216 8.149982 1.782131 0.000000 8.625330 3.361270 2.408309 2.736407 4.115298 6.322618 2.151798 3.986704 3.933905 1.090895 2.849063 5.173800 4.673297 2.160312 2.795084 2.809273 4.196917 4.662603 5.320067 4.793706 5.242795 5.984356 6.157361 6.516629 6.885646 4.985913 3.776763 0.000000 8.611313 2.654725 3.547257 2.663667 4.420452 6.570093 2.146498 3.282697 2.784608 1.094623 3.487568 4.687047 3.777852 2.158606 3.313072 2.722787 4.144989 4.876199 5.627297 5.174190 4.784224 6.176824 6.465745 6.155012 6.862666 3.782943 2.261791 1.756694 0.000000 10.101555 2.659399 3.394004 2.659096 4.296288 5.931369 2.151656 3.478477 3.685662 3.500609 1.091505 3.410701 4.931543 4.117218 3.196821 5.603783 6.515422 5.604354 4.616648 6.966469 7.243977 6.435057 8.020037 8.264761 8.599254 4.238322 4.500367 3.783691 4.285099 0.000000 9.293665 3.330653 2.521867 2.904526 4.310145 6.216587 2.167997 4.228652 4.403868 2.776794 1.088970 4.673100 5.459558 3.320181 2.964968 4.597213 5.543862 5.405287 4.975610 5.793681 6.539778 6.432695 6.937180 7.577633 7.734310 5.229659 4.878974 2.626855 3.781527 1.779477 0.000000 8.340245 2.551797 4.024481 3.434743 5.448368 7.363124 2.141185 4.320512 3.935332 2.881386 1.091114 4.661175 5.733286 2.826632 4.099309 4.318940 4.974175 6.595872 6.070386 5.354347 5.680728 7.637376 6.320500 6.602156 6.870349 4.521379 4.484065 3.327714 3.830854 1.771478 1.773923 0.000000 12.699376 3.577334 5.508338 3.441628 4.345044 5.053755 4.202892 2.155743 2.782984 5.445477 4.883954 1.093423 2.743799 6.484155 4.360315 7.719600 8.852310 5.279635 4.236695 9.827409 9.143269 5.618415 10.934952 10.318258 11.141301 2.479597 3.650908 6.039710 5.305362 4.353256 5.686089 5.478261 0.000000 13.034923 3.931002 4.370166 2.830526 3.012070 3.553398 3.950947 2.182948 3.470583 5.256301 4.380208 1.088864 2.823837 6.490736 3.268206 7.751186 8.992635 4.112470 2.611248 9.805091 9.538231 4.331831 10.998597 10.759065 11.418674 3.676535 4.315441 5.553836 5.304440 3.742207 4.914173 5.228249 1.763224 0.000000 11.732040 2.723172 4.580806 2.719173 4.064921 5.158576 3.140397 2.175640 2.706661 4.620279 3.371048 1.091990 3.484984 5.541262 3.649507 6.948332 8.001246 5.300176 4.022030 8.798415 8.435062 5.823897 9.876046 9.550597 10.202872 2.746211 3.774530 5.163418 4.837589 2.669708 4.196766 3.956690 1.773578 1.773394 0.000000 12.456329 4.007638 5.368521 3.448509 4.032548 4.976883 4.399807 2.136774 2.649153 4.984402 5.669520 2.845792 1.094058 6.183734 4.210574 6.994517 8.284094 4.338319 4.489134 9.424014 8.546575 4.873716 10.626890 9.849144 10.799162 2.774316 2.668229 5.502101 4.355479 5.602958 6.297106 6.327622 2.620228 3.294099 3.798162 0.000000 13.126325 4.504626 4.406530 3.010738 2.558284 3.229915 4.390052 2.190545 3.475367 5.066348 5.457896 2.725923 1.089285 6.492273 3.232873 7.351393 8.759950 2.795062 2.875088 9.739051 9.277521 3.156242 11.031375 10.622037 11.413101 3.919246 3.675037 5.264254 4.634445 5.298206 5.846013 6.341968 2.954863 2.581075 3.765993 1.761256 0.000000 11.748046 3.893240 4.138334 2.719576 3.085046 4.514463 3.748975 2.177211 2.833127 3.934877 5.123333 3.484409 1.091948 5.296891 3.145830 5.916078 7.335371 3.135070 4.009921 8.399119 7.806860 4.039091 9.691486 9.177757 10.019362 3.529169 2.517475 4.204561 3.230680 5.313983 5.503271 5.876679 3.784217 3.773575 4.324982 1.770464 1.776760 0.000000 6.579798 3.472561 4.388009 4.257490 6.192624 8.359870 2.864327 5.271030 4.627103 2.167909 2.803993 6.162641 6.341594 1.094354 4.753735 2.156840 2.743206 6.988681 7.191007 3.125830 3.727443 8.250869 4.276318 4.738407 4.945538 5.399680 4.620056 2.481950 3.066184 3.861309 2.853193 2.350978 6.933354 6.779970 5.750341 6.947277 7.097269 6.074900 0.000000 6.605668 2.661748 5.083525 4.150928 6.370841 8.512733 2.769684 4.690575 3.616160 2.165227 3.330190 5.657669 5.681402 1.094488 5.041044 2.162956 2.762192 7.134041 7.371629 3.759728 3.132473 8.382903 4.771328 4.289544 4.970588 4.214021 3.454535 3.064522 2.546094 4.220507 3.857588 2.871261 6.201145 6.483622 5.332030 6.042937 6.610132 5.445751 1.758755 0.000000 6.535762 4.966780 4.869621 5.160415 6.609468 8.801355 4.223112 6.159800 5.609470 2.751886 4.755721 7.431054 6.722509 2.162230 5.356931 1.095015 2.142190 6.933321 7.867430 2.674245 3.375689 8.295080 4.048530 4.547218 4.793637 6.518546 5.128902 2.576685 3.007249 5.832868 4.557607 4.680675 8.159505 7.973122 7.347498 7.349484 7.474209 6.064945 2.505512 3.062585 0.000000 6.535374 4.447691 5.523763 5.091529 6.799335 8.970013 4.172779 5.689409 4.823689 2.764504 5.092562 7.034366 6.125096 2.162433 5.634033 1.095023 2.141888 7.104380 8.054720 3.373065 2.676797 8.451100 4.545014 4.050040 4.793166 5.587540 4.125637 3.158369 2.494694 6.086332 5.254778 4.965763 7.562968 7.740821 7.038458 6.521168 7.035818 5.457678 3.058337 2.502598 1.760610 0.000000 12.731172 5.725221 3.150559 3.637949 2.155136 3.318067 4.820839 4.160294 5.230982 4.766294 5.736408 5.159540 3.545647 6.245605 2.787449 6.673296 8.177855 1.077402 3.238266 8.895013 9.054234 2.243137 10.285878 10.425275 10.963267 6.138241 5.070805 4.289964 4.454030 5.976554 5.540157 6.706451 5.840850 4.878631 5.866646 4.513678 3.252874 3.002048 6.729123 6.860566 6.312951 6.478052 0.000000 13.687090 5.176442 3.575408 3.330644 2.145807 2.139585 4.576824 3.580209 5.018236 5.693118 4.666267 3.114453 3.998319 7.037585 2.840465 8.207668 9.520752 3.242104 1.077827 10.116623 10.331403 3.202968 11.378277 11.571651 12.035275 5.539376 5.703618 5.569389 5.924787 4.078333 4.718223 5.699462 3.942402 2.183955 3.461543 4.822097 3.414308 4.600672 7.136724 7.344787 8.145335 8.348193 4.216997 0.000000 4.876183 6.394704 6.441745 6.938262 8.494691 10.667113 5.727018 8.034459 7.386176 4.585605 5.660389 9.080592 8.862433 3.441844 7.127892 2.734398 2.153611 8.995794 9.625631 1.085320 3.388736 10.319849 2.141724 3.872540 3.377278 8.180414 7.103605 4.436681 5.172531 6.719093 5.344971 5.209920 9.855106 9.638029 8.740880 9.487871 9.604671 8.342172 3.014810 4.092610 2.476965 3.699859 8.483878 9.718137 0.000000 4.876394 5.362025 7.610702 6.798847 8.842645 10.994200 5.619075 7.123772 5.862416 4.592876 6.314210 8.255731 7.724832 3.428051 7.619753 2.733792 2.153709 9.309976 9.983919 3.388811 1.085339 10.617682 3.872372 2.141543 3.377131 6.261071 5.262308 5.266831 4.451589 7.224446 6.709115 5.794708 8.598317 9.147008 8.075459 7.864101 8.750294 7.241695 4.056696 3.004027 3.704029 2.482514 8.779841 10.113899 4.291402 0.000000 15.408462 7.649494 5.123817 5.473808 3.245328 2.155562 6.912829 5.591265 6.984398 7.256592 7.621151 5.986440 4.758363 8.779442 4.606671 9.369077 10.870239 2.201326 3.176254 11.573218 11.717679 1.079227 12.959952 13.090436 13.645278 7.653730 7.053191 6.849258 6.993409 7.511390 7.459520 8.683557 6.474510 5.279911 6.829552 5.510539 3.865781 4.694555 9.187936 9.298468 9.040395 9.178034 2.762980 4.191554 11.125849 11.392972 0.000000 2.872523 8.172130 8.813389 9.121221 10.854574 13.033931 7.771421 10.095980 9.237870 6.761620 7.569722 11.046442 11.005952 5.382549 9.451756 4.688080 3.417494 11.420551 11.939244 2.157938 3.870165 12.743771 1.083103 3.405696 2.153319 9.867841 8.970015 6.796873 7.306371 8.554713 7.379490 6.868554 11.739482 11.700218 10.585556 11.518573 11.823292 10.534784 4.921318 5.658524 4.747878 5.486793 10.922761 11.940579 2.472390 4.955456 13.570011 0.000000 2.873488 7.390780 9.701865 9.015357 11.129247 13.303193 7.692060 9.386183 8.069524 6.766451 8.071151 10.377873 10.110753 5.373698 9.828447 4.687578 3.417524 11.669781 12.230258 3.870370 2.157867 12.986271 3.405824 1.083121 2.153564 8.343345 7.592982 7.366380 6.814029 8.957809 8.421832 7.322896 10.704466 11.298464 10.042251 10.220231 11.139064 9.685033 5.621344 4.927651 5.489696 4.750205 11.154277 12.265262 4.955643 2.471985 13.789940 4.298306 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6078677 0.0648552 0.0624924 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= 1.39D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 8.63D-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 -1513.78002210221 -1513.78002210 1 1.508075020299e+03 -8.121288918984e+03 2.810816971977e+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. PT1411.900S Sun Dec 5 20:00:23 2021 GINC-DEPAZ15 PAULAPLA 05-Dec-2021 0 Wavefunction oxpoconazole CONF256 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.7800221 RMSD=1.605e-09 Dipole=1.0530654,1.6878229,-0.8380087 Quadrupole=-5.1036747,-14.8675003,19.971175,30.9055842,0.8544612,-4.5399508 PG=C01 [X(C19H24Cl1N3O2)] 0 -6.6447954548 4.4922971418 0.9795730252 0 1.7931453684 0.8628922632 0.939835728 0 1.0120741947 -3.1198421692 0.0049784226 0 2.2760270788 -1.2241696276 0.1298344268 0 3.204325086 -3.2582212307 -0.6614251217 0 4.9913625319 -4.5695136979 -0.7189853492 0 1.1542981214 -0.3939474027 0.7131295054 0 3.4919426609 -0.3660666169 -0.1083598431 0 2.8165950185 1.0126532624 -0.0405662131 0 0.0205889684 -0.2405427639 -0.3169558625 0 0.7031000674 -0.9144735935 2.0696632557 0 4.4944645078 -0.5062601552 1.0428369561 0 4.1574233186 -0.5610529742 -1.4700927087 0 -1.113641919 0.676729895 0.147031368 0 2.0708688872 -2.5203600448 -0.1403028178 0 -2.1474508938 0.9078015974 -0.9704924165 0 -3.2824057664 1.796085247 -0.5214655182 0 3.2887078266 -3.7494917601 -1.9528633278 0 4.2441241501 -3.8026497303 0.0440696357 0 -4.4269876584 1.2540532212 0.0740974038 0 -3.1959658115 3.1876705024 -0.6421150505 0 4.4056597866 -4.5373478425 -1.9708520419 0 -5.4597460918 2.0680434259 0.5366518292 0 -4.2164372164 4.0210608169 -0.1869166098 0 -5.3387788181 3.4464640923 0.3994527054 0 3.4997740113 1.7917548175 0.2952408958 0 2.3945026984 1.295325458 -1.0116348116 0 -0.374945912 -1.230472967 -0.5485649965 0 0.4550353803 0.1544243279 -1.2407830538 0 1.5742141409 -1.125032563 2.6927272927 0 0.105564258 -1.8189440842 1.966027981 0 0.1023084464 -0.1480566608 2.5617856166 0 5.3097546197 0.2078730729 0.8983076574 0 4.9284754816 -1.5042898241 1.0774236934 0 4.0163751543 -0.2967393379 2.0019897581 0 4.7867388831 0.31194164 -1.6670806988 0 4.7983946097 -1.4412949597 -1.4996015029 0 3.4152255631 -0.6328479145 -2.2678014694 0 -1.6225776904 0.2414166043 1.0125349611 0 -0.7080321281 1.641395142 0.4676632557 0 -2.5440934445 -0.0589056472 -1.297920372 0 -1.647758869 1.358295225 -1.8344588893 0 2.5706041039 -3.4795893689 -2.7093521039 0 4.3798854032 -3.6181285019 1.0972705298 0 -4.5189689363 0.1776706588 0.1783089003 0 -2.3191861689 3.6330564663 -1.1012993626 0 4.8212037281 -5.0794120901 -2.8064477383 0 -6.3421846383 1.6357860578 0.9922468653 0 -4.1387966844 5.0964641199 -0.290026768 Gaussian 16 5-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=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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/octanol/CONF256/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum oxpoconazole CONF256 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 2288.6791236336 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 -0.0591175799 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 9.185478 0.000000 10.840763 4.164877 0.000000 10.629258 2.290219 2.281828 0.000000 12.639960 4.641017 2.295475 2.371749 0.000000 14.845932 6.518536 4.296558 4.391454 2.217274 0.000000 9.207184 1.427994 2.819966 1.512540 3.781015 5.848878 0.000000 11.293394 2.344134 3.707543 1.507159 2.958575 4.504452 2.477944 0.000000 10.132449 1.425155 4.509533 2.307515 4.333148 6.029134 2.304303 1.536736 0.000000 8.276963 2.437017 3.062197 2.500829 4.400138 6.603802 1.539450 3.479880 3.076449 0.000000 9.187657 2.371442 3.036781 2.516535 4.382707 6.286897 1.521417 3.580807 3.554398 2.572150 0.000000 12.209533 3.030233 4.476048 2.504083 3.484574 4.456563 3.358278 1.532957 2.509204 4.683503 3.949108 0.000000 12.174775 3.664039 4.314679 2.557175 2.972719 4.162616 3.716604 1.528136 2.513547 4.306489 4.958541 2.536023 0.000000 6.770919 3.018710 4.353482 3.886331 5.897650 8.095933 2.571064 4.729065 3.949025 1.530736 3.086907 5.801103 5.650781 0.000000 11.242521 3.562334 1.225370 1.339841 1.449390 3.614303 2.467809 2.580979 3.612234 3.071225 3.055096 3.366041 3.156095 4.521621 0.000000 6.072682 4.379460 5.211147 5.032214 6.789166 9.001494 3.928190 5.845406 5.051486 2.538937 4.548502 7.082945 6.492963 1.539810 5.498702 0.000000 4.563808 5.363531 6.548744 6.359427 8.224553 10.441030 5.099491 7.123016 6.167888 3.885801 5.472233 8.259997 7.861746 2.530490 6.887273 1.509568 0.000000 13.236342 5.646105 3.068006 3.426427 1.384298 2.256972 4.787787 3.858894 5.153426 5.066509 5.559084 4.576748 3.339742 6.586477 2.505848 7.225459 8.716757 0.000000 13.720418 5.345744 3.303619 3.244892 1.369419 1.314800 4.649077 3.521238 5.023161 5.536894 4.998344 3.453461 3.578848 6.984347 2.530079 8.004369 9.397570 2.214359 0.000000 4.028000 6.292262 6.979909 7.146685 8.895985 11.101722 5.854487 8.085019 7.248511 4.708256 5.916299 9.144915 8.909054 3.364057 7.517600 2.531274 1.399486 9.416793 10.037895 0.000000 4.028194 5.726988 7.609931 7.071276 9.083701 11.278837 5.795642 7.592237 6.422106 4.712176 6.275671 8.696373 8.295228 3.356136 7.782864 2.530814 1.399478 9.586098 10.231831 2.401510 0.000000 14.572304 6.667828 4.174883 4.463784 2.189513 1.382481 5.911250 4.658685 6.087170 6.358204 6.569622 5.033873 4.015383 7.882558 3.587534 8.578673 10.065756 1.366976 2.150764 10.758151 10.919073 0.000000 2.734507 7.363381 8.311516 8.417028 10.240635 12.444254 7.059612 9.299122 8.363304 6.007686 7.016139 10.294152 10.170011 4.579976 8.844313 3.819548 2.436059 10.797076 11.352214 1.393961 2.787070 12.134455 0.000000 2.734901 6.881764 8.852494 8.352537 10.405807 12.604152 7.010505 8.869734 7.650848 6.010871 7.324855 9.893874 9.631399 4.574211 9.073179 3.819303 2.436156 10.946564 11.525836 2.787255 1.393954 12.278817 2.425623 0.000000 1.770871 7.604683 9.143595 8.937157 10.911594 13.123209 7.550311 9.631973 8.522158 6.544470 7.636209 10.617469 10.475364 5.058352 9.528757 4.301875 2.792939 11.478184 12.021147 2.396640 2.396557 12.818490 1.390504 1.390554 0.000000 10.520149 2.047161 5.513319 3.258944 5.148277 6.612052 3.233138 2.195256 1.089265 4.075506 4.277106 2.613270 3.014069 4.748563 4.563530 5.854452 6.831178 5.983639 5.649293 7.948055 6.903633 6.783314 8.967029 8.046254 8.992716 0.000000 9.792571 2.087311 4.736910 2.768545 4.638237 6.420721 2.714141 2.186436 1.095920 2.911518 4.151922 3.446216 2.600810 3.745964 3.927265 4.558641 5.719993 5.209193 5.524940 6.907478 5.913616 6.243791 8.042606 7.198216 8.149982 1.782131 0.000000 8.625330 3.361270 2.408309 2.736407 4.115298 6.322618 2.151798 3.986704 3.933905 1.090895 2.849063 5.173800 4.673297 2.160312 2.795084 2.809273 4.196917 4.662603 5.320067 4.793706 5.242795 5.984356 6.157361 6.516629 6.885646 4.985913 3.776763 0.000000 8.611313 2.654725 3.547257 2.663667 4.420452 6.570093 2.146498 3.282697 2.784608 1.094623 3.487568 4.687047 3.777852 2.158606 3.313072 2.722787 4.144989 4.876199 5.627297 5.174190 4.784224 6.176824 6.465745 6.155012 6.862666 3.782943 2.261791 1.756694 0.000000 10.101555 2.659399 3.394004 2.659096 4.296288 5.931369 2.151656 3.478477 3.685662 3.500609 1.091505 3.410701 4.931543 4.117218 3.196821 5.603783 6.515422 5.604354 4.616648 6.966469 7.243977 6.435057 8.020037 8.264761 8.599254 4.238322 4.500367 3.783691 4.285099 0.000000 9.293665 3.330653 2.521867 2.904526 4.310145 6.216587 2.167997 4.228652 4.403868 2.776794 1.088970 4.673100 5.459558 3.320181 2.964968 4.597213 5.543862 5.405287 4.975610 5.793681 6.539778 6.432695 6.937180 7.577633 7.734310 5.229659 4.878974 2.626855 3.781527 1.779477 0.000000 8.340245 2.551797 4.024481 3.434743 5.448368 7.363124 2.141185 4.320512 3.935332 2.881386 1.091114 4.661175 5.733286 2.826632 4.099309 4.318940 4.974175 6.595872 6.070386 5.354347 5.680728 7.637376 6.320500 6.602156 6.870349 4.521379 4.484065 3.327714 3.830854 1.771478 1.773923 0.000000 12.699376 3.577334 5.508338 3.441628 4.345044 5.053755 4.202892 2.155743 2.782984 5.445477 4.883954 1.093423 2.743799 6.484155 4.360315 7.719600 8.852310 5.279635 4.236695 9.827409 9.143269 5.618415 10.934952 10.318258 11.141301 2.479597 3.650908 6.039710 5.305362 4.353256 5.686089 5.478261 0.000000 13.034923 3.931002 4.370166 2.830526 3.012070 3.553398 3.950947 2.182948 3.470583 5.256301 4.380208 1.088864 2.823837 6.490736 3.268206 7.751186 8.992635 4.112470 2.611248 9.805091 9.538231 4.331831 10.998597 10.759065 11.418674 3.676535 4.315441 5.553836 5.304440 3.742207 4.914173 5.228249 1.763224 0.000000 11.732040 2.723172 4.580806 2.719173 4.064921 5.158576 3.140397 2.175640 2.706661 4.620279 3.371048 1.091990 3.484984 5.541262 3.649507 6.948332 8.001246 5.300176 4.022030 8.798415 8.435062 5.823897 9.876046 9.550597 10.202872 2.746211 3.774530 5.163418 4.837589 2.669708 4.196766 3.956690 1.773578 1.773394 0.000000 12.456329 4.007638 5.368521 3.448509 4.032548 4.976883 4.399807 2.136774 2.649153 4.984402 5.669520 2.845792 1.094058 6.183734 4.210574 6.994517 8.284094 4.338319 4.489134 9.424014 8.546575 4.873716 10.626890 9.849144 10.799162 2.774316 2.668229 5.502101 4.355479 5.602958 6.297106 6.327622 2.620228 3.294099 3.798162 0.000000 13.126325 4.504626 4.406530 3.010738 2.558284 3.229915 4.390052 2.190545 3.475367 5.066348 5.457896 2.725923 1.089285 6.492273 3.232873 7.351393 8.759950 2.795062 2.875088 9.739051 9.277521 3.156242 11.031375 10.622037 11.413101 3.919246 3.675037 5.264254 4.634445 5.298206 5.846013 6.341968 2.954863 2.581075 3.765993 1.761256 0.000000 11.748046 3.893240 4.138334 2.719576 3.085046 4.514463 3.748975 2.177211 2.833127 3.934877 5.123333 3.484409 1.091948 5.296891 3.145830 5.916078 7.335371 3.135070 4.009921 8.399119 7.806860 4.039091 9.691486 9.177757 10.019362 3.529169 2.517475 4.204561 3.230680 5.313983 5.503271 5.876679 3.784217 3.773575 4.324982 1.770464 1.776760 0.000000 6.579798 3.472561 4.388009 4.257490 6.192624 8.359870 2.864327 5.271030 4.627103 2.167909 2.803993 6.162641 6.341594 1.094354 4.753735 2.156840 2.743206 6.988681 7.191007 3.125830 3.727443 8.250869 4.276318 4.738407 4.945538 5.399680 4.620056 2.481950 3.066184 3.861309 2.853193 2.350978 6.933354 6.779970 5.750341 6.947277 7.097269 6.074900 0.000000 6.605668 2.661748 5.083525 4.150928 6.370841 8.512733 2.769684 4.690575 3.616160 2.165227 3.330190 5.657669 5.681402 1.094488 5.041044 2.162956 2.762192 7.134041 7.371629 3.759728 3.132473 8.382903 4.771328 4.289544 4.970588 4.214021 3.454535 3.064522 2.546094 4.220507 3.857588 2.871261 6.201145 6.483622 5.332030 6.042937 6.610132 5.445751 1.758755 0.000000 6.535762 4.966780 4.869621 5.160415 6.609468 8.801355 4.223112 6.159800 5.609470 2.751886 4.755721 7.431054 6.722509 2.162230 5.356931 1.095015 2.142190 6.933321 7.867430 2.674245 3.375689 8.295080 4.048530 4.547218 4.793637 6.518546 5.128902 2.576685 3.007249 5.832868 4.557607 4.680675 8.159505 7.973122 7.347498 7.349484 7.474209 6.064945 2.505512 3.062585 0.000000 6.535374 4.447691 5.523763 5.091529 6.799335 8.970013 4.172779 5.689409 4.823689 2.764504 5.092562 7.034366 6.125096 2.162433 5.634033 1.095023 2.141888 7.104380 8.054720 3.373065 2.676797 8.451100 4.545014 4.050040 4.793166 5.587540 4.125637 3.158369 2.494694 6.086332 5.254778 4.965763 7.562968 7.740821 7.038458 6.521168 7.035818 5.457678 3.058337 2.502598 1.760610 0.000000 12.731172 5.725221 3.150559 3.637949 2.155136 3.318067 4.820839 4.160294 5.230982 4.766294 5.736408 5.159540 3.545647 6.245605 2.787449 6.673296 8.177855 1.077402 3.238266 8.895013 9.054234 2.243137 10.285878 10.425275 10.963267 6.138241 5.070805 4.289964 4.454030 5.976554 5.540157 6.706451 5.840850 4.878631 5.866646 4.513678 3.252874 3.002048 6.729123 6.860566 6.312951 6.478052 0.000000 13.687090 5.176442 3.575408 3.330644 2.145807 2.139585 4.576824 3.580209 5.018236 5.693118 4.666267 3.114453 3.998319 7.037585 2.840465 8.207668 9.520752 3.242104 1.077827 10.116623 10.331403 3.202968 11.378277 11.571651 12.035275 5.539376 5.703618 5.569389 5.924787 4.078333 4.718223 5.699462 3.942402 2.183955 3.461543 4.822097 3.414308 4.600672 7.136724 7.344787 8.145335 8.348193 4.216997 0.000000 4.876183 6.394704 6.441745 6.938262 8.494691 10.667113 5.727018 8.034459 7.386176 4.585605 5.660389 9.080592 8.862433 3.441844 7.127892 2.734398 2.153611 8.995794 9.625631 1.085320 3.388736 10.319849 2.141724 3.872540 3.377278 8.180414 7.103605 4.436681 5.172531 6.719093 5.344971 5.209920 9.855106 9.638029 8.740880 9.487871 9.604671 8.342172 3.014810 4.092610 2.476965 3.699859 8.483878 9.718137 0.000000 4.876394 5.362025 7.610702 6.798847 8.842645 10.994200 5.619075 7.123772 5.862416 4.592876 6.314210 8.255731 7.724832 3.428051 7.619753 2.733792 2.153709 9.309976 9.983919 3.388811 1.085339 10.617682 3.872372 2.141543 3.377131 6.261071 5.262308 5.266831 4.451589 7.224446 6.709115 5.794708 8.598317 9.147008 8.075459 7.864101 8.750294 7.241695 4.056696 3.004027 3.704029 2.482514 8.779841 10.113899 4.291402 0.000000 15.408462 7.649494 5.123817 5.473808 3.245328 2.155562 6.912829 5.591265 6.984398 7.256592 7.621151 5.986440 4.758363 8.779442 4.606671 9.369077 10.870239 2.201326 3.176254 11.573218 11.717679 1.079227 12.959952 13.090436 13.645278 7.653730 7.053191 6.849258 6.993409 7.511390 7.459520 8.683557 6.474510 5.279911 6.829552 5.510539 3.865781 4.694555 9.187936 9.298468 9.040395 9.178034 2.762980 4.191554 11.125849 11.392972 0.000000 2.872523 8.172130 8.813389 9.121221 10.854574 13.033931 7.771421 10.095980 9.237870 6.761620 7.569722 11.046442 11.005952 5.382549 9.451756 4.688080 3.417494 11.420551 11.939244 2.157938 3.870165 12.743771 1.083103 3.405696 2.153319 9.867841 8.970015 6.796873 7.306371 8.554713 7.379490 6.868554 11.739482 11.700218 10.585556 11.518573 11.823292 10.534784 4.921318 5.658524 4.747878 5.486793 10.922761 11.940579 2.472390 4.955456 13.570011 0.000000 2.873488 7.390780 9.701865 9.015357 11.129247 13.303193 7.692060 9.386183 8.069524 6.766451 8.071151 10.377873 10.110753 5.373698 9.828447 4.687578 3.417524 11.669781 12.230258 3.870370 2.157867 12.986271 3.405824 1.083121 2.153564 8.343345 7.592982 7.366380 6.814029 8.957809 8.421832 7.322896 10.704466 11.298464 10.042251 10.220231 11.139064 9.685033 5.621344 4.927651 5.489696 4.750205 11.154277 12.265262 4.955643 2.471985 13.789940 4.298306 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6078677 0.0648552 0.0624924 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= 1.39D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 8.63D-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 -1513.78002210221 -1513.78002210 1 1.508075020299e+03 -8.121288918984e+03 2.810816971977e+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 5.0917 243.50 0.0097 0.000 94 98 0.35377 95 97 -0.35767 96 97 0.48866 -1513.59290387 2 Singlet-A 5.3946 229.83 0.0120 0.000 95 98 -0.12996 95 99 0.52456 95 101 0.11861 96 99 0.39548 3 Singlet-A 5.5882 221.87 0.2749 0.000 94 97 -0.25276 95 98 -0.35492 96 98 0.54510 4 Singlet-A 5.7284 216.44 0.0001 0.000 95 97 0.56415 96 97 0.42476 5 Singlet-A 5.7741 214.72 0.0033 0.000 89 99 -0.17877 91 99 -0.42393 92 99 0.42548 95 98 0.15659 6 Singlet-A 5.7919 214.07 0.0008 0.000 91 99 0.10657 92 99 -0.10509 95 98 0.54227 95 99 0.12883 96 98 0.37073 96 99 0.12531 7 Singlet-A 5.8063 213.53 0.0021 0.000 95 100 -0.26303 95 101 -0.17951 95 102 -0.23468 96 100 0.36382 96 101 0.24708 96 102 0.31060 8 Singlet-A 5.8887 210.55 0.0167 0.000 93 99 0.10511 95 99 -0.41658 96 99 0.55076 9 Singlet-A 6.0914 203.54 0.0169 0.000 95 101 0.12717 95 103 -0.37150 96 100 -0.32225 96 102 0.24196 96 103 0.39750 10 Singlet-A 6.0981 203.32 0.0435 0.000 95 100 0.41315 95 101 -0.22335 95 102 -0.20902 96 100 0.21388 96 101 -0.25097 96 103 0.26072 PT65444.300S Sun Dec 5 20:46:02 2021 GINC-DEPAZ15 PAULAPLA 05-Dec-2021 0 Electronic spectrum oxpoconazole CONF256 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.7800221 RMSD=1.258e-09 PG=C01 [X(C19H24Cl1N3O2)] 0 -6.6447954548 4.4922971418 0.9795730252 0 1.7931453684 0.8628922632 0.939835728 0 1.0120741947 -3.1198421692 0.0049784226 0 2.2760270788 -1.2241696276 0.1298344268 0 3.204325086 -3.2582212307 -0.6614251217 0 4.9913625319 -4.5695136979 -0.7189853492 0 1.1542981214 -0.3939474027 0.7131295054 0 3.4919426609 -0.3660666169 -0.1083598431 0 2.8165950185 1.0126532624 -0.0405662131 0 0.0205889684 -0.2405427639 -0.3169558625 0 0.7031000674 -0.9144735935 2.0696632557 0 4.4944645078 -0.5062601552 1.0428369561 0 4.1574233186 -0.5610529742 -1.4700927087 0 -1.113641919 0.676729895 0.147031368 0 2.0708688872 -2.5203600448 -0.1403028178 0 -2.1474508938 0.9078015974 -0.9704924165 0 -3.2824057664 1.796085247 -0.5214655182 0 3.2887078266 -3.7494917601 -1.9528633278 0 4.2441241501 -3.8026497303 0.0440696357 0 -4.4269876584 1.2540532212 0.0740974038 0 -3.1959658115 3.1876705024 -0.6421150505 0 4.4056597866 -4.5373478425 -1.9708520419 0 -5.4597460918 2.0680434259 0.5366518292 0 -4.2164372164 4.0210608169 -0.1869166098 0 -5.3387788181 3.4464640923 0.3994527054 0 3.4997740113 1.7917548175 0.2952408958 0 2.3945026984 1.295325458 -1.0116348116 0 -0.374945912 -1.230472967 -0.5485649965 0 0.4550353803 0.1544243279 -1.2407830538 0 1.5742141409 -1.125032563 2.6927272927 0 0.105564258 -1.8189440842 1.966027981 0 0.1023084464 -0.1480566608 2.5617856166 0 5.3097546197 0.2078730729 0.8983076574 0 4.9284754816 -1.5042898241 1.0774236934 0 4.0163751543 -0.2967393379 2.0019897581 0 4.7867388831 0.31194164 -1.6670806988 0 4.7983946097 -1.4412949597 -1.4996015029 0 3.4152255631 -0.6328479145 -2.2678014694 0 -1.6225776904 0.2414166043 1.0125349611 0 -0.7080321281 1.641395142 0.4676632557 0 -2.5440934445 -0.0589056472 -1.297920372 0 -1.647758869 1.358295225 -1.8344588893 0 2.5706041039 -3.4795893689 -2.7093521039 0 4.3798854032 -3.6181285019 1.0972705298 0 -4.5189689363 0.1776706588 0.1783089003 0 -2.3191861689 3.6330564663 -1.1012993626 0 4.8212037281 -5.0794120901 -2.8064477383 0 -6.3421846383 1.6357860578 0.9922468653 0 -4.1387966844 5.0964641199 -0.290026768 Gaussian 16 5-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=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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/octanol/CONF256/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point oxpoconazole CONF256 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 2288.6791236336 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 -0.0591175799 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 9.185478 0.000000 10.840763 4.164877 0.000000 10.629258 2.290219 2.281828 0.000000 12.639960 4.641017 2.295475 2.371749 0.000000 14.845932 6.518536 4.296558 4.391454 2.217274 0.000000 9.207184 1.427994 2.819966 1.512540 3.781015 5.848878 0.000000 11.293394 2.344134 3.707543 1.507159 2.958575 4.504452 2.477944 0.000000 10.132449 1.425155 4.509533 2.307515 4.333148 6.029134 2.304303 1.536736 0.000000 8.276963 2.437017 3.062197 2.500829 4.400138 6.603802 1.539450 3.479880 3.076449 0.000000 9.187657 2.371442 3.036781 2.516535 4.382707 6.286897 1.521417 3.580807 3.554398 2.572150 0.000000 12.209533 3.030233 4.476048 2.504083 3.484574 4.456563 3.358278 1.532957 2.509204 4.683503 3.949108 0.000000 12.174775 3.664039 4.314679 2.557175 2.972719 4.162616 3.716604 1.528136 2.513547 4.306489 4.958541 2.536023 0.000000 6.770919 3.018710 4.353482 3.886331 5.897650 8.095933 2.571064 4.729065 3.949025 1.530736 3.086907 5.801103 5.650781 0.000000 11.242521 3.562334 1.225370 1.339841 1.449390 3.614303 2.467809 2.580979 3.612234 3.071225 3.055096 3.366041 3.156095 4.521621 0.000000 6.072682 4.379460 5.211147 5.032214 6.789166 9.001494 3.928190 5.845406 5.051486 2.538937 4.548502 7.082945 6.492963 1.539810 5.498702 0.000000 4.563808 5.363531 6.548744 6.359427 8.224553 10.441030 5.099491 7.123016 6.167888 3.885801 5.472233 8.259997 7.861746 2.530490 6.887273 1.509568 0.000000 13.236342 5.646105 3.068006 3.426427 1.384298 2.256972 4.787787 3.858894 5.153426 5.066509 5.559084 4.576748 3.339742 6.586477 2.505848 7.225459 8.716757 0.000000 13.720418 5.345744 3.303619 3.244892 1.369419 1.314800 4.649077 3.521238 5.023161 5.536894 4.998344 3.453461 3.578848 6.984347 2.530079 8.004369 9.397570 2.214359 0.000000 4.028000 6.292262 6.979909 7.146685 8.895985 11.101722 5.854487 8.085019 7.248511 4.708256 5.916299 9.144915 8.909054 3.364057 7.517600 2.531274 1.399486 9.416793 10.037895 0.000000 4.028194 5.726988 7.609931 7.071276 9.083701 11.278837 5.795642 7.592237 6.422106 4.712176 6.275671 8.696373 8.295228 3.356136 7.782864 2.530814 1.399478 9.586098 10.231831 2.401510 0.000000 14.572304 6.667828 4.174883 4.463784 2.189513 1.382481 5.911250 4.658685 6.087170 6.358204 6.569622 5.033873 4.015383 7.882558 3.587534 8.578673 10.065756 1.366976 2.150764 10.758151 10.919073 0.000000 2.734507 7.363381 8.311516 8.417028 10.240635 12.444254 7.059612 9.299122 8.363304 6.007686 7.016139 10.294152 10.170011 4.579976 8.844313 3.819548 2.436059 10.797076 11.352214 1.393961 2.787070 12.134455 0.000000 2.734901 6.881764 8.852494 8.352537 10.405807 12.604152 7.010505 8.869734 7.650848 6.010871 7.324855 9.893874 9.631399 4.574211 9.073179 3.819303 2.436156 10.946564 11.525836 2.787255 1.393954 12.278817 2.425623 0.000000 1.770871 7.604683 9.143595 8.937157 10.911594 13.123209 7.550311 9.631973 8.522158 6.544470 7.636209 10.617469 10.475364 5.058352 9.528757 4.301875 2.792939 11.478184 12.021147 2.396640 2.396557 12.818490 1.390504 1.390554 0.000000 10.520149 2.047161 5.513319 3.258944 5.148277 6.612052 3.233138 2.195256 1.089265 4.075506 4.277106 2.613270 3.014069 4.748563 4.563530 5.854452 6.831178 5.983639 5.649293 7.948055 6.903633 6.783314 8.967029 8.046254 8.992716 0.000000 9.792571 2.087311 4.736910 2.768545 4.638237 6.420721 2.714141 2.186436 1.095920 2.911518 4.151922 3.446216 2.600810 3.745964 3.927265 4.558641 5.719993 5.209193 5.524940 6.907478 5.913616 6.243791 8.042606 7.198216 8.149982 1.782131 0.000000 8.625330 3.361270 2.408309 2.736407 4.115298 6.322618 2.151798 3.986704 3.933905 1.090895 2.849063 5.173800 4.673297 2.160312 2.795084 2.809273 4.196917 4.662603 5.320067 4.793706 5.242795 5.984356 6.157361 6.516629 6.885646 4.985913 3.776763 0.000000 8.611313 2.654725 3.547257 2.663667 4.420452 6.570093 2.146498 3.282697 2.784608 1.094623 3.487568 4.687047 3.777852 2.158606 3.313072 2.722787 4.144989 4.876199 5.627297 5.174190 4.784224 6.176824 6.465745 6.155012 6.862666 3.782943 2.261791 1.756694 0.000000 10.101555 2.659399 3.394004 2.659096 4.296288 5.931369 2.151656 3.478477 3.685662 3.500609 1.091505 3.410701 4.931543 4.117218 3.196821 5.603783 6.515422 5.604354 4.616648 6.966469 7.243977 6.435057 8.020037 8.264761 8.599254 4.238322 4.500367 3.783691 4.285099 0.000000 9.293665 3.330653 2.521867 2.904526 4.310145 6.216587 2.167997 4.228652 4.403868 2.776794 1.088970 4.673100 5.459558 3.320181 2.964968 4.597213 5.543862 5.405287 4.975610 5.793681 6.539778 6.432695 6.937180 7.577633 7.734310 5.229659 4.878974 2.626855 3.781527 1.779477 0.000000 8.340245 2.551797 4.024481 3.434743 5.448368 7.363124 2.141185 4.320512 3.935332 2.881386 1.091114 4.661175 5.733286 2.826632 4.099309 4.318940 4.974175 6.595872 6.070386 5.354347 5.680728 7.637376 6.320500 6.602156 6.870349 4.521379 4.484065 3.327714 3.830854 1.771478 1.773923 0.000000 12.699376 3.577334 5.508338 3.441628 4.345044 5.053755 4.202892 2.155743 2.782984 5.445477 4.883954 1.093423 2.743799 6.484155 4.360315 7.719600 8.852310 5.279635 4.236695 9.827409 9.143269 5.618415 10.934952 10.318258 11.141301 2.479597 3.650908 6.039710 5.305362 4.353256 5.686089 5.478261 0.000000 13.034923 3.931002 4.370166 2.830526 3.012070 3.553398 3.950947 2.182948 3.470583 5.256301 4.380208 1.088864 2.823837 6.490736 3.268206 7.751186 8.992635 4.112470 2.611248 9.805091 9.538231 4.331831 10.998597 10.759065 11.418674 3.676535 4.315441 5.553836 5.304440 3.742207 4.914173 5.228249 1.763224 0.000000 11.732040 2.723172 4.580806 2.719173 4.064921 5.158576 3.140397 2.175640 2.706661 4.620279 3.371048 1.091990 3.484984 5.541262 3.649507 6.948332 8.001246 5.300176 4.022030 8.798415 8.435062 5.823897 9.876046 9.550597 10.202872 2.746211 3.774530 5.163418 4.837589 2.669708 4.196766 3.956690 1.773578 1.773394 0.000000 12.456329 4.007638 5.368521 3.448509 4.032548 4.976883 4.399807 2.136774 2.649153 4.984402 5.669520 2.845792 1.094058 6.183734 4.210574 6.994517 8.284094 4.338319 4.489134 9.424014 8.546575 4.873716 10.626890 9.849144 10.799162 2.774316 2.668229 5.502101 4.355479 5.602958 6.297106 6.327622 2.620228 3.294099 3.798162 0.000000 13.126325 4.504626 4.406530 3.010738 2.558284 3.229915 4.390052 2.190545 3.475367 5.066348 5.457896 2.725923 1.089285 6.492273 3.232873 7.351393 8.759950 2.795062 2.875088 9.739051 9.277521 3.156242 11.031375 10.622037 11.413101 3.919246 3.675037 5.264254 4.634445 5.298206 5.846013 6.341968 2.954863 2.581075 3.765993 1.761256 0.000000 11.748046 3.893240 4.138334 2.719576 3.085046 4.514463 3.748975 2.177211 2.833127 3.934877 5.123333 3.484409 1.091948 5.296891 3.145830 5.916078 7.335371 3.135070 4.009921 8.399119 7.806860 4.039091 9.691486 9.177757 10.019362 3.529169 2.517475 4.204561 3.230680 5.313983 5.503271 5.876679 3.784217 3.773575 4.324982 1.770464 1.776760 0.000000 6.579798 3.472561 4.388009 4.257490 6.192624 8.359870 2.864327 5.271030 4.627103 2.167909 2.803993 6.162641 6.341594 1.094354 4.753735 2.156840 2.743206 6.988681 7.191007 3.125830 3.727443 8.250869 4.276318 4.738407 4.945538 5.399680 4.620056 2.481950 3.066184 3.861309 2.853193 2.350978 6.933354 6.779970 5.750341 6.947277 7.097269 6.074900 0.000000 6.605668 2.661748 5.083525 4.150928 6.370841 8.512733 2.769684 4.690575 3.616160 2.165227 3.330190 5.657669 5.681402 1.094488 5.041044 2.162956 2.762192 7.134041 7.371629 3.759728 3.132473 8.382903 4.771328 4.289544 4.970588 4.214021 3.454535 3.064522 2.546094 4.220507 3.857588 2.871261 6.201145 6.483622 5.332030 6.042937 6.610132 5.445751 1.758755 0.000000 6.535762 4.966780 4.869621 5.160415 6.609468 8.801355 4.223112 6.159800 5.609470 2.751886 4.755721 7.431054 6.722509 2.162230 5.356931 1.095015 2.142190 6.933321 7.867430 2.674245 3.375689 8.295080 4.048530 4.547218 4.793637 6.518546 5.128902 2.576685 3.007249 5.832868 4.557607 4.680675 8.159505 7.973122 7.347498 7.349484 7.474209 6.064945 2.505512 3.062585 0.000000 6.535374 4.447691 5.523763 5.091529 6.799335 8.970013 4.172779 5.689409 4.823689 2.764504 5.092562 7.034366 6.125096 2.162433 5.634033 1.095023 2.141888 7.104380 8.054720 3.373065 2.676797 8.451100 4.545014 4.050040 4.793166 5.587540 4.125637 3.158369 2.494694 6.086332 5.254778 4.965763 7.562968 7.740821 7.038458 6.521168 7.035818 5.457678 3.058337 2.502598 1.760610 0.000000 12.731172 5.725221 3.150559 3.637949 2.155136 3.318067 4.820839 4.160294 5.230982 4.766294 5.736408 5.159540 3.545647 6.245605 2.787449 6.673296 8.177855 1.077402 3.238266 8.895013 9.054234 2.243137 10.285878 10.425275 10.963267 6.138241 5.070805 4.289964 4.454030 5.976554 5.540157 6.706451 5.840850 4.878631 5.866646 4.513678 3.252874 3.002048 6.729123 6.860566 6.312951 6.478052 0.000000 13.687090 5.176442 3.575408 3.330644 2.145807 2.139585 4.576824 3.580209 5.018236 5.693118 4.666267 3.114453 3.998319 7.037585 2.840465 8.207668 9.520752 3.242104 1.077827 10.116623 10.331403 3.202968 11.378277 11.571651 12.035275 5.539376 5.703618 5.569389 5.924787 4.078333 4.718223 5.699462 3.942402 2.183955 3.461543 4.822097 3.414308 4.600672 7.136724 7.344787 8.145335 8.348193 4.216997 0.000000 4.876183 6.394704 6.441745 6.938262 8.494691 10.667113 5.727018 8.034459 7.386176 4.585605 5.660389 9.080592 8.862433 3.441844 7.127892 2.734398 2.153611 8.995794 9.625631 1.085320 3.388736 10.319849 2.141724 3.872540 3.377278 8.180414 7.103605 4.436681 5.172531 6.719093 5.344971 5.209920 9.855106 9.638029 8.740880 9.487871 9.604671 8.342172 3.014810 4.092610 2.476965 3.699859 8.483878 9.718137 0.000000 4.876394 5.362025 7.610702 6.798847 8.842645 10.994200 5.619075 7.123772 5.862416 4.592876 6.314210 8.255731 7.724832 3.428051 7.619753 2.733792 2.153709 9.309976 9.983919 3.388811 1.085339 10.617682 3.872372 2.141543 3.377131 6.261071 5.262308 5.266831 4.451589 7.224446 6.709115 5.794708 8.598317 9.147008 8.075459 7.864101 8.750294 7.241695 4.056696 3.004027 3.704029 2.482514 8.779841 10.113899 4.291402 0.000000 15.408462 7.649494 5.123817 5.473808 3.245328 2.155562 6.912829 5.591265 6.984398 7.256592 7.621151 5.986440 4.758363 8.779442 4.606671 9.369077 10.870239 2.201326 3.176254 11.573218 11.717679 1.079227 12.959952 13.090436 13.645278 7.653730 7.053191 6.849258 6.993409 7.511390 7.459520 8.683557 6.474510 5.279911 6.829552 5.510539 3.865781 4.694555 9.187936 9.298468 9.040395 9.178034 2.762980 4.191554 11.125849 11.392972 0.000000 2.872523 8.172130 8.813389 9.121221 10.854574 13.033931 7.771421 10.095980 9.237870 6.761620 7.569722 11.046442 11.005952 5.382549 9.451756 4.688080 3.417494 11.420551 11.939244 2.157938 3.870165 12.743771 1.083103 3.405696 2.153319 9.867841 8.970015 6.796873 7.306371 8.554713 7.379490 6.868554 11.739482 11.700218 10.585556 11.518573 11.823292 10.534784 4.921318 5.658524 4.747878 5.486793 10.922761 11.940579 2.472390 4.955456 13.570011 0.000000 2.873488 7.390780 9.701865 9.015357 11.129247 13.303193 7.692060 9.386183 8.069524 6.766451 8.071151 10.377873 10.110753 5.373698 9.828447 4.687578 3.417524 11.669781 12.230258 3.870370 2.157867 12.986271 3.405824 1.083121 2.153564 8.343345 7.592982 7.366380 6.814029 8.957809 8.421832 7.322896 10.704466 11.298464 10.042251 10.220231 11.139064 9.685033 5.621344 4.927651 5.489696 4.750205 11.154277 12.265262 4.955643 2.471985 13.789940 4.298306 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6078677 0.0648552 0.0624924 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= 9.21D-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 -1513.78643265211 -1513.85465716624 -0.068224514126 -1513.85459370130 0.000063464943 -1513.85497537169 -0.000381670399 -1513.85502581628 -0.000050444587 -1513.85503067768 -0.000004861393 -1513.85503132283 -0.000000645151 -1513.85503136584 -0.000000043009 -1513.85503137267 -0.000000006836 -1513.85503137288 -0.000000000206 -1513.85503137281 0.000000000068 -1513.85503137304 -0.000000000229 -1513.85503137 12 1.507754256993e+03 -8.121390417193e+03 2.811164224222e+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. PT54521.800S Sun Dec 5 21:24:00 2021 GINC-DEPAZ15 PAULAPLA 05-Dec-2021 0 Single Point oxpoconazole CONF256 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.8550314 RMSD=2.714e-09 Dipole=1.0539743,1.6726152,-0.8052448 Quadrupole=-5.2294043,-14.6928055,19.9222098,30.7179789,1.1378105,-4.5410432 PG=C01 [X(C19H24Cl1N3O2)] 0 -6.6447954548 4.4922971418 0.9795730252 0 1.7931453684 0.8628922632 0.939835728 0 1.0120741947 -3.1198421692 0.0049784226 0 2.2760270788 -1.2241696276 0.1298344268 0 3.204325086 -3.2582212307 -0.6614251217 0 4.9913625319 -4.5695136979 -0.7189853492 0 1.1542981214 -0.3939474027 0.7131295054 0 3.4919426609 -0.3660666169 -0.1083598431 0 2.8165950185 1.0126532624 -0.0405662131 0 0.0205889684 -0.2405427639 -0.3169558625 0 0.7031000674 -0.9144735935 2.0696632557 0 4.4944645078 -0.5062601552 1.0428369561 0 4.1574233186 -0.5610529742 -1.4700927087 0 -1.113641919 0.676729895 0.147031368 0 2.0708688872 -2.5203600448 -0.1403028178 0 -2.1474508938 0.9078015974 -0.9704924165 0 -3.2824057664 1.796085247 -0.5214655182 0 3.2887078266 -3.7494917601 -1.9528633278 0 4.2441241501 -3.8026497303 0.0440696357 0 -4.4269876584 1.2540532212 0.0740974038 0 -3.1959658115 3.1876705024 -0.6421150505 0 4.4056597866 -4.5373478425 -1.9708520419 0 -5.4597460918 2.0680434259 0.5366518292 0 -4.2164372164 4.0210608169 -0.1869166098 0 -5.3387788181 3.4464640923 0.3994527054 0 3.4997740113 1.7917548175 0.2952408958 0 2.3945026984 1.295325458 -1.0116348116 0 -0.374945912 -1.230472967 -0.5485649965 0 0.4550353803 0.1544243279 -1.2407830538 0 1.5742141409 -1.125032563 2.6927272927 0 0.105564258 -1.8189440842 1.966027981 0 0.1023084464 -0.1480566608 2.5617856166 0 5.3097546197 0.2078730729 0.8983076574 0 4.9284754816 -1.5042898241 1.0774236934 0 4.0163751543 -0.2967393379 2.0019897581 0 4.7867388831 0.31194164 -1.6670806988 0 4.7983946097 -1.4412949597 -1.4996015029 0 3.4152255631 -0.6328479145 -2.2678014694 0 -1.6225776904 0.2414166043 1.0125349611 0 -0.7080321281 1.641395142 0.4676632557 0 -2.5440934445 -0.0589056472 -1.297920372 0 -1.647758869 1.358295225 -1.8344588893 0 2.5706041039 -3.4795893689 -2.7093521039 0 4.3798854032 -3.6181285019 1.0972705298 0 -4.5189689363 0.1776706588 0.1783089003 0 -2.3191861689 3.6330564663 -1.1012993626 0 4.8212037281 -5.0794120901 -2.8064477383 0 -6.3421846383 1.6357860578 0.9922468653 0 -4.1387966844 5.0964641199 -0.290026768