Gaussian 16 GINC-BELVIS5 PAULAPLA Optimization oxpoconazole CONF411 octanol EM64L-G16RevC.01 7-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-2932969/Gau-13739.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2932969/" chk=/home/paulapla/almacen/ADAMA/censo_results/oxpoconazole/octanol/CONF411/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 CONF411 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 1.7344 1.4059 1.4045 1.2129 1.4912 1.4876 1.3363 1.4296 1.3739 1.359 1.3012 1.3681 1.5267 1.527 1.5317 1.522 1.5254 1.0977 1.09 1.522 1.0945 1.0907 1.0908 1.091 1.0865 1.0907 1.0918 1.0886 1.0897 1.091 1.0876 1.5216 1.0926 1.0936 1.5078 1.0947 1.0949 1.3911 1.3959 1.3608 1.0765 1.0791 1.3897 1.0821 1.3841 1.0839 1.0787 1.3826 1.0818 1.3874 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 24 107.416 110.654 119.6226 128.9025 127.25 124.8717 106.9874 105.7591 101.9899 107.9389 109.8816 113.2831 112.1309 111.128 98.495 114.4388 113.1321 109.7936 109.4516 110.7911 104.5935 111.8049 109.1103 111.1888 112.2586 107.9044 115.3493 106.4339 109.1667 109.624 109.9543 105.8427 109.0084 111.9587 112.1555 107.9074 107.838 107.8046 112.0662 108.5354 113.15 107.3226 108.8798 106.5797 111.9414 109.1002 112.57 107.6001 108.5714 106.814 111.2185 109.939 109.804 109.6021 109.2276 106.9507 125.6283 118.15 116.2151 115.7125 109.2353 109.2385 108.4263 108.3401 105.3892 123.2379 119.0948 117.6672 105.2338 122.8888 131.7838 111.5559 122.0713 126.3522 121.5023 120.6903 117.8074 121.7547 119.5823 118.663 110.4314 122.0287 127.5365 119.3055 119.9567 120.7378 119.0914 120.2077 120.7009 119.735 119.5861 120.6789 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -33.6526 -153.2229 85.4475 43.4948 -76.9319 163.79 11.4274 127.1603 -106.0683 -178.0418 -62.309 64.4624 12.5064 128.8633 -102.958 -156.9039 -40.5471 87.6317 -5.3367 173.7051 163.2539 -17.7043 106.697 -72.4197 -61.0672 119.8161 -170.8574 6.001 -1.3327 175.5257 171.7496 -9.8052 1.9096 -179.6453 -1.6293 -179.9934 0.7416 -178.6394 62.4707 -59.3453 -173.1645 -49.6788 -171.4948 74.686 -176.9773 61.2067 -52.6125 57.9067 -61.4042 177.2536 170.5843 51.2735 -70.0687 -61.4914 179.1978 57.8556 -32.5012 88.3353 -150.6721 -152.3909 -31.5544 89.4383 85.7934 -153.3702 -32.3775 -41.93 -160.2748 81.6473 67.7034 -50.6415 -168.7194 -171.2844 70.3708 -47.7071 52.5498 171.5277 -70.0843 -56.1879 62.7901 -178.822 -177.4021 -58.4242 59.9638 -177.277 -55.6979 61.7064 -57.1926 64.3864 -178.2093 58.7707 -179.6503 -62.246 -179.4244 57.9201 -56.8805 58.8003 -63.8552 -178.6558 -58.0703 179.2742 64.4736 1.3257 -178.8 124.4081 -55.7176 -121.6929 58.1815 179.7792 -0.2989 -0.0968 179.8251 -179.8231 0.1801 0.0582 -179.9386 0.3918 179.7301 -176.0699 3.2684 0.061 -179.9534 -179.8631 0.1226 0.0156 -179.9587 -179.9876 0.0381 179.9898 0.0165 0.0043 -179.9691 179.9728 -0.0539 -0.0531 179.9203 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2381.4427324824 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= 1.37D-06 NBF= 702 NBsUse= 699 1.00D-06 EigRej= 8.96D-07 NBFU= 699 Berny optimization. local minimum Step number 19 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00193 0.00389 0.00426 0.00481 0.00490 0.00535 0.00545 0.00842 0.00958 0.01377 0.01552 0.01992 0.02157 0.02214 0.02224 0.02246 0.02267 0.02277 0.02283 0.02294 0.02339 0.02457 0.02501 0.03281 0.03597 0.03775 0.03978 0.04222 0.04576 0.04777 0.04864 0.04907 0.04925 0.05079 0.05414 0.05426 0.05467 0.05555 0.05587 0.05788 0.05828 0.05841 0.05916 0.06402 0.07723 0.08214 0.08733 0.08883 0.09116 0.09997 0.10652 0.11226 0.12086 0.12544 0.13233 0.13849 0.14734 0.14999 0.15717 0.15955 0.15984 0.15997 0.16000 0.16000 0.16002 0.16007 0.16020 0.16028 0.16059 0.16082 0.16136 0.16274 0.16495 0.17341 0.19092 0.20093 0.21918 0.22003 0.22027 0.22432 0.23222 0.23618 0.24528 0.24998 0.25054 0.25533 0.26340 0.26958 0.27696 0.29306 0.29822 0.29982 0.30217 0.30375 0.30668 0.31094 0.31955 0.32534 0.33992 0.34213 0.34260 0.34302 0.34438 0.34480 0.34604 0.34655 0.34701 0.34719 0.34729 0.34803 0.34823 0.34953 0.35159 0.35217 0.35434 0.35560 0.35752 0.35777 0.35933 0.36071 0.36134 0.36470 0.37181 0.40331 0.41223 0.42191 0.43002 0.44095 0.45178 0.47001 0.47286 0.47744 0.48164 0.50519 0.50750 0.54451 0.60695 0.65569 0.75726 0.99071 -5.06442611e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 D1 D2 D3 D4 D5 D6 D7 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1.94095 1.95895 1.90639 2.01046 1.84436 1.89298 1.91857 1.92310 1.86785 1.89491 1.93722 1.93545 1.89765 1.90093 1.89702 1.94277 1.88701 1.96145 1.88765 1.90636 1.87590 1.93893 1.89864 1.94979 1.89143 1.90284 1.88039 1.94606 1.90963 1.91287 1.91762 1.90947 1.86648 2.18787 2.05964 2.03565 2.02622 1.90585 1.90480 1.88836 1.88754 1.84227 2.15139 2.07558 2.05622 1.83924 2.13141 2.31175 1.94514 2.12573 2.21209 2.11889 2.10415 2.06014 2.12500 2.08391 2.07427 1.92698 2.12585 2.23030 2.07776 2.10173 2.10370 2.07282 2.10652 2.10384 2.08550 2.08200 2.11569 -0.55762 -2.65271 1.49982 0.74699 -1.35018 2.84090 0.16680 2.18791 -1.88029 -3.07423 -1.05312 1.16187 0.24410 2.28513 -1.76771 -2.78456 -0.74352 1.48681 -0.03516 3.11436 2.98508 -0.14859 1.79596 -1.35295 -1.16249 1.97178 -3.00697 0.09689 -0.02308 3.08078 3.02199 -0.14080 0.03142 -3.13137 -0.02571 3.13837 0.01040 -3.12096 1.12559 -0.99575 -2.99357 -0.83620 -2.95755 1.32782 -3.04419 1.11764 -0.88017 1.08180 -1.00305 -3.11357 3.04123 0.95638 -1.15414 -1.00783 -3.09268 1.07998 -0.57619 1.51849 -2.62309 -2.67095 -0.57628 1.56533 1.46441 -2.72410 -0.58249 -0.73571 -2.80664 1.40903 1.18546 -0.88547 -2.95299 -2.96873 1.24352 -0.82400 0.97669 3.05728 -1.15234 -0.91457 1.16603 -3.04360 -3.04975 -0.96915 1.10441 -3.12366 -0.99875 1.04268 -1.04297 1.08194 3.12337 1.01145 3.13636 -1.10540 -3.12284 1.02065 -0.98510 1.04006 -1.09962 -3.10538 -1.00402 3.13947 1.13372 -0.04041 3.10294 2.10844 -1.03139 -2.18721 0.95614 -3.13955 0.00136 0.00031 3.14122 3.13969 -0.00298 -0.00025 3.14027 0.00824 3.13883 -3.09004 0.04055 0.00010 3.14119 -3.14082 0.00026 -0.00023 3.14097 -3.14075 0.00045 3.14086 -0.00060 -0.00023 3.14151 -3.14080 0.00066 0.00119 -3.14054 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.001436 0.000246 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.528631e-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 1.7708 1.4266 1.4256 1.2254 1.5105 1.5086 1.3402 1.4481 1.3852 1.3691 1.3141 1.3823 1.5313 1.5302 1.5388 1.5291 1.5328 1.0957 1.0893 1.5279 1.0951 1.091 1.0924 1.0915 1.0893 1.0919 1.0941 1.0898 1.0904 1.0935 1.0883 1.5289 1.0933 1.0943 1.5167 1.0971 1.0969 1.3982 1.4028 1.3677 1.0761 1.0789 1.3971 1.0829 1.3911 1.0857 1.0792 1.3876 1.0832 1.3922 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 24 107.5676 110.5303 119.3377 129.8308 127.8316 124.4674 107.0454 105.6893 102.0889 107.7855 110.1141 113.7117 110.939 111.7037 98.6856 114.3187 111.7631 110.2413 109.628 111.4619 104.8269 110.9932 108.2555 111.2085 112.2407 109.2266 115.1916 105.6746 108.4602 109.9259 110.1853 107.0185 108.571 110.9956 110.8935 108.7271 108.9143 108.6903 111.3129 108.1174 112.3835 108.1537 109.2263 107.4805 111.093 108.7856 111.715 108.3708 109.0243 107.7378 111.5008 109.4145 109.5989 109.8716 109.4049 106.941 125.3562 118.0097 116.6327 116.0949 109.1979 109.136 108.1954 108.1476 105.5539 123.2661 118.9214 117.8124 105.3806 122.121 132.4536 111.4488 121.7962 126.7423 121.4036 120.5592 118.0372 121.7536 119.3991 118.8473 110.4074 121.8021 127.7874 119.0465 120.42 120.5335 118.7637 120.6948 120.5415 119.4904 119.2895 121.2201 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -31.9486 -151.9884 85.9336 42.7986 -77.3609 162.7723 9.5571 125.3585 -107.734 -176.1379 -60.3365 66.571 13.9857 130.9286 -101.2837 -159.5464 -42.6035 85.1842 -2.0137 178.4369 171.0358 -8.5137 102.8784 -77.5378 -66.6129 112.9709 -172.2782 5.5667 -1.3271 176.5179 173.1336 -8.0785 1.7994 -179.4127 -1.4675 179.8181 0.5872 -178.8208 64.4928 -57.0521 -171.5179 -47.9099 -169.4548 76.0794 -174.417 64.0381 -50.4277 61.9887 -57.4651 -178.389 174.2564 54.8027 -66.1213 -57.7391 -177.1929 61.8831 -33.0125 87.0035 -150.2924 -153.0351 -33.0191 89.685 83.9039 -156.0801 -33.376 -42.1507 -160.8057 80.734 67.9252 -50.7298 -169.1901 -170.0918 71.2531 -47.2072 55.9655 175.1753 -66.0184 -52.3959 66.8139 -174.3798 -174.7326 -55.5228 63.2834 -178.9852 -57.2364 59.7286 -59.7694 61.9795 178.9444 57.9383 179.6871 -63.3479 -178.9365 58.4671 -56.4534 59.5797 -63.0167 -177.9372 -57.5375 179.8662 64.9456 -2.2771 177.8201 120.8445 -59.0583 -125.2788 54.8185 -179.8868 0.0739 0.0169 179.9777 179.8951 -0.167 -0.013 179.9249 0.4803 179.8437 -177.0458 2.3176 0.0059 179.9764 -179.9559 0.0147 -0.0136 179.9642 -179.9519 0.0259 179.9579 -0.0337 -0.0126 179.9958 -179.9542 0.0374 0.068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0618576206 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 9.374786 0.000000 9.848722 4.122951 0.000000 9.326894 2.251948 2.268309 0.000000 9.646074 4.578996 2.269556 2.348921 0.000000 10.867127 6.638194 4.117387 4.462163 2.199808 0.000000 9.380445 1.405949 2.799189 1.491152 3.734543 5.886007 0.000000 9.594336 2.324373 3.655235 1.487580 2.928854 4.654939 2.449747 0.000000 10.067895 1.404495 4.442275 2.287382 4.312336 6.111209 2.265249 1.531682 0.000000 8.331910 2.372696 3.071736 2.520715 4.339489 6.532038 1.526686 3.622603 3.557409 0.000000 10.775409 2.401818 3.011857 2.504187 4.407890 6.396228 1.527022 3.426707 3.009070 2.518572 0.000000 10.844310 3.621095 4.180947 2.530357 2.998155 4.096600 3.644131 1.521981 2.498262 4.953975 4.183361 0.000000 8.484785 3.059147 4.535332 2.514484 3.416091 4.931163 3.408690 1.525401 2.495799 4.130122 4.691543 2.508277 0.000000 6.867600 2.966368 3.787081 2.998340 4.451444 6.548235 2.576193 3.800414 3.995519 1.521971 3.908876 5.249302 3.711260 0.000000 9.532787 3.522256 1.212873 1.336348 1.429601 3.563051 2.445258 2.548636 3.576708 3.064780 3.061024 3.090678 3.389770 3.524272 0.000000 6.034759 4.325293 4.747442 4.442077 5.635774 7.638751 3.906106 5.317898 5.465418 2.511545 5.026882 6.752975 5.120945 1.521570 4.750716 0.000000 4.527787 5.375161 5.842382 5.423493 6.316886 8.123958 5.137058 6.080962 6.365250 3.891938 6.398920 7.500374 5.513884 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6.050214 2.171833 4.034037 3.956273 2.805391 1.089257 4.681135 5.258665 4.206268 2.878538 5.187287 6.590005 5.420684 4.753852 7.109164 7.641833 6.384776 8.487030 8.938076 9.295123 3.793579 5.004742 3.166085 2.506924 1.775149 1.772000 0.000000 11.633562 3.876136 4.079141 2.709195 3.109966 4.042226 3.701516 2.178162 2.838853 5.112586 3.842649 1.091944 3.480357 5.655765 3.119168 7.143400 8.035636 4.050808 3.163534 7.791689 9.389050 4.499511 8.934675 10.367107 10.146518 2.520292 3.556364 5.808313 5.430473 4.796618 3.176561 4.178461 0.000000 11.291151 4.010453 5.338278 3.445898 4.047860 4.872645 4.381187 2.139086 2.652069 5.718047 4.912957 1.094051 2.840476 5.924317 4.198399 7.444745 8.113362 4.511391 4.334122 7.615805 9.512981 4.964836 8.620582 10.347819 9.931247 2.641722 2.804963 6.343220 6.297315 5.719030 4.310240 5.497217 1.770230 0.000000 10.684916 4.504447 4.383435 3.006720 2.571688 3.157335 4.375495 2.189755 3.477200 5.513396 5.012789 1.089769 2.715129 5.586665 3.221198 7.030096 7.618521 2.911543 2.771042 7.112586 8.976773 3.217293 8.075851 9.770469 9.351551 3.667851 3.933105 6.372038 5.864882 6.000907 4.618207 5.289264 1.778666 1.760913 0.000000 7.654227 2.774762 4.657825 2.752319 4.069430 5.846358 3.227793 2.177459 2.701831 3.579661 4.681430 3.480984 1.090425 2.882179 3.696329 4.205729 4.535671 3.979634 5.277903 3.918419 5.928294 5.158181 4.949091 6.667642 6.236572 3.769993 2.701093 4.211110 4.412981 5.237395 4.916811 5.285772 4.325683 3.787053 3.759486 0.000000 8.924248 3.625543 5.530026 3.449576 4.326483 5.600505 4.248605 2.150473 2.785581 5.043122 5.446953 2.721026 1.093496 4.595594 4.367223 5.967124 6.254039 4.191700 5.221201 5.486161 7.634260 5.024603 6.322204 8.270834 7.679382 3.627723 2.478822 5.667290 5.830202 6.108851 5.326188 6.104455 3.764149 2.596766 2.923577 1.770974 0.000000 8.160267 3.958326 4.408413 2.838584 2.993108 4.337489 3.991961 2.183607 3.471831 4.531396 5.270669 2.824591 1.088319 3.926328 3.284617 5.213247 5.441008 2.558693 4.052721 4.700627 6.792730 3.540838 5.558900 7.427173 6.877002 4.312300 3.665510 5.406583 5.072005 6.085022 5.349488 5.644467 3.773308 3.297459 2.577262 1.774017 1.762189 0.000000 6.847786 2.670110 4.477002 3.252287 4.967628 7.078193 2.811502 3.618570 3.625827 2.154178 4.251379 5.136472 3.241395 1.093309 4.049279 2.160798 2.843752 5.087162 6.293941 2.885910 4.176739 6.439729 4.213722 5.190324 5.186290 4.593036 3.860951 2.500807 3.060490 4.458604 4.933188 4.767753 5.668762 5.625723 5.546542 2.280000 4.014325 3.716242 0.000000 6.816952 3.407311 3.219211 2.676317 3.670067 5.739373 2.833518 3.476015 4.111668 2.157239 4.209097 4.801158 3.192921 1.094260 2.896764 2.155563 2.821825 3.699239 5.024969 2.880761 4.138782 5.061487 4.199381 5.150745 5.156473 4.979303 4.641481 3.064259 2.514706 4.728662 4.923106 4.360776 5.268023 5.557457 4.938188 2.613807 4.221112 3.187500 1.757823 0.000000 6.496173 4.466759 5.292319 5.021376 6.539482 8.680487 4.185167 5.849202 5.746102 2.748558 5.168742 7.332496 5.678483 2.155048 5.434061 1.097134 2.131506 6.729961 7.827166 3.255695 2.778075 8.082377 4.441475 4.098261 4.759679 6.523971 6.107619 2.536777 3.072896 5.026241 6.145003 5.390030 7.664011 7.944456 7.729067 4.760932 6.512078 5.995308 2.505449 3.058492 0.000000 6.495763 4.928454 4.271482 4.660893 5.618665 7.632567 4.183119 5.757486 6.053670 2.731567 5.110752 7.097194 5.654659 2.154059 4.633667 1.096873 2.130695 5.762400 6.847807 3.279133 2.748493 7.043593 4.458620 4.077780 4.758969 6.787157 6.620415 3.068800 2.506959 5.240129 6.115365 5.009912 7.364023 7.891889 7.304587 4.934196 6.645471 5.691331 3.060799 2.510903 1.747059 0.000000 7.826751 5.145426 3.617472 3.314286 2.159118 3.316549 4.566753 3.574435 4.999824 4.720768 5.694420 4.034688 3.091433 4.089724 2.856680 5.036155 5.196423 1.076115 3.238635 4.651317 6.366264 2.239508 5.442990 6.977796 6.558834 5.707005 5.504583 5.778034 4.812745 6.599957 5.976230 5.660187 4.639704 4.858263 3.471824 3.422561 3.927241 2.168453 4.412597 3.022777 6.039309 5.126641 0.000000 11.822076 5.743976 3.116261 3.652922 2.143562 2.141737 4.824069 4.164791 5.265933 5.737656 4.784954 3.536633 5.134480 6.264089 2.774838 7.451579 8.315043 3.242750 1.078857 8.243053 9.486855 3.203730 9.329623 10.452068 10.364773 5.137272 6.171424 6.661959 5.488017 5.858876 4.527945 4.379154 3.019576 4.502343 3.211764 5.867168 5.794039 4.832515 6.751667 5.587648 8.187144 7.251698 4.218053 0.000000 4.867306 4.760826 5.514457 4.614633 5.411470 7.161961 4.783435 4.785798 5.317973 4.100210 6.278577 6.094606 3.750093 2.595548 5.020790 2.800880 2.160339 4.916182 6.759250 1.082879 3.391092 6.145458 2.132297 3.870272 3.370361 6.373149 5.387449 4.643704 4.662346 6.655832 6.908974 6.610449 6.850876 6.575731 6.119310 2.879540 4.407018 3.669112 2.326746 2.352264 3.546310 3.585748 3.918507 7.505469 0.000000 4.874053 7.009176 6.876788 7.094070 7.988774 9.880112 6.584986 7.961783 8.167148 5.114962 7.583839 9.375411 7.507051 4.206800 7.160779 2.696340 2.154419 7.842293 9.258964 3.385449 1.085654 9.077427 3.866660 2.138012 3.375833 9.015856 8.498928 5.131816 5.082552 7.542549 8.590419 7.578854 9.787557 10.059840 9.536516 6.603865 8.352452 7.510200 4.648704 4.605814 2.699271 2.644727 7.005460 9.773850 4.296399 0.000000 9.799151 7.397841 5.304192 5.346422 3.245263 2.155913 6.804306 5.339149 6.877436 7.239805 7.620209 4.975528 5.059580 6.810913 4.628879 7.744327 7.841265 2.200929 3.175191 7.210049 8.901393 1.079235 7.747603 9.355518 8.812983 7.327223 7.358729 8.318548 7.193736 8.656169 7.630270 7.443280 5.419619 5.670766 3.968980 5.755929 5.526325 4.060879 7.121842 5.752640 8.763486 7.705861 2.756150 4.193032 6.508391 9.541474 0.000000 2.874738 7.136802 7.715358 6.959433 7.347724 8.726712 7.235711 6.972483 7.575764 6.502538 8.731748 8.121626 5.692048 4.976292 7.236793 4.721666 3.417119 6.511079 8.611741 2.158158 3.864249 7.497446 1.083201 3.403365 2.150814 8.657131 7.471298 6.972549 6.974921 9.094499 9.347556 9.029326 8.987530 8.497117 7.964013 4.953037 6.084908 5.399452 4.697158 4.692484 5.347008 5.372804 5.437694 9.491089 2.454639 4.949857 7.532191 0.000000 2.874724 8.807229 8.751353 8.810878 9.417125 11.074240 8.544817 9.447806 9.797434 7.196474 9.723920 10.811691 8.649372 5.986564 8.866103 4.670586 3.421417 8.935837 10.694926 3.870799 2.155555 10.048383 3.402587 1.083086 2.154971 10.761919 9.959444 7.317806 7.273774 9.773647 10.661665 9.772050 11.394842 11.416631 10.820735 7.743318 9.353260 8.497133 6.194128 6.148823 4.837585 4.807063 7.961790 11.379087 4.953325 2.467849 10.272231 4.296756 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3137464 0.0969173 0.0861282 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= 715 715 715 715 715 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 2367.2718980494 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 -0.0616051396 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 2367.6176851548 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 -0.0617885613 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 2362.9970165388 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 -0.0615871226 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 2366.9488970831 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 -0.0615270252 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 2367.8539390702 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 -0.0617505607 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 2366.3561600913 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 -0.0617022025 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 2366.3904675717 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 -0.0617254117 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 2366.6140953854 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 -0.0617410822 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 2366.7448041192 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 -0.0617633081 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 2366.7513943203 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 -0.0617592312 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 2366.7304104044 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 -0.0617610352 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 2366.7067137928 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 -0.0617567615 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 2366.6655470640 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 -0.0617546295 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 2366.6826343482 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 -0.0617535118 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 2366.6981287678 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 -0.0617525159 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 2366.7152709279 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 -0.0617525237 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 2366.7384951173 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 -0.0617529605 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 2366.7450625917 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 -0.0617526226 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= 1.49D-06 NBF= 702 NBsUse= 699 1.00D-06 EigRej= 9.83D-07 NBFU= 699 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= 716 715 715 716 716 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.05227910666 -1513.32290564797 -0.270626541313 -1513.69668348613 -0.373777838163 -1513.33655309716 0.360130388969 -1513.74344922474 -0.406896127575 -1513.77589003260 -0.032440807865 -1513.77625292691 -0.000362894301 -1513.77626384904 -0.000010922135 -1513.77626662635 -0.000002777308 -1513.77626674628 -0.000000119935 -1513.77626675863 -0.000000012344 -1513.77626675990 -0.000000001277 -1513.77626676016 -0.000000000258 -1513.77626676006 0.000000000103 -1513.77626675999 0.000000000070 -1513.77626676031 -0.000000000316 -1513.77626676 16 1.508737806369e+03 -8.307069019884e+03 2.903177143806e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245650165 LenY= 4245120909 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 5.98956020e-01 -1.94716276e+00 1.70393450e+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 -0.013397806 0.000346700 -0.007904731 -0.001964204 0.015190820 -0.002381468 -0.002483013 0.000699993 0.019496978 -0.001685844 -0.003619851 0.001561737 0.000473585 0.002407652 -0.000437613 0.002927504 -0.015102113 -0.002925487 -0.001926776 0.001147696 0.012153251 0.002946912 -0.001323592 -0.007027764 0.010085222 -0.000874133 -0.010143514 -0.001688571 0.001676984 0.003415777 0.005317629 -0.000324605 0.003977689 0.003983651 -0.004737614 -0.001757060 -0.005436925 0.000586676 -0.003940561 0.000196300 -0.001306954 -0.001650327 0.001039712 0.002430538 -0.009056508 0.000593331 0.000503043 0.001616185 0.001253516 0.000345798 0.001630540 -0.009697706 0.004167927 -0.004666741 0.013582111 0.000499986 0.009667908 0.004450338 -0.002374756 -0.002948561 -0.000148854 0.001845197 0.004225289 -0.009987846 -0.003696615 -0.007776443 0.000669350 -0.002081897 -0.004475654 -0.003822620 0.002207544 0.002828313 0.006593558 -0.000132676 0.004047215 -0.000836213 -0.000060345 0.001379797 -0.001219383 0.000493491 0.000358094 0.001359683 0.000689392 -0.000952323 0.000670911 -0.001878378 -0.000024013 -0.000956903 0.001888288 -0.000898341 -0.000123151 -0.000509104 -0.001665271 -0.001944561 -0.001858113 0.000318630 -0.000160047 0.000309708 0.001838992 0.000433041 0.001422443 -0.001482679 -0.001671781 -0.000667131 0.000674302 -0.000115250 0.001023537 0.001601481 0.001663424 0.000302539 -0.001175302 0.000119783 -0.001054842 0.001262753 0.000930308 0.000123876 -0.000512465 0.000747449 -0.000828729 -0.000308608 0.000168504 0.001548800 0.000334694 -0.000349448 -0.000864525 0.001294375 0.001030294 0.000683808 0.000383865 -0.000154557 0.000859692 0.000326930 0.000492381 -0.000174473 -0.000040096 0.000430542 0.000399712 0.001288436 -0.000365236 -0.000393915 -0.000306934 -0.000711643 -0.000210630 -0.001129993 -0.001310701 0.000273152 -0.000094775 0.019496978 0.004225886 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1513.78007142901 -1513.78007418512 -0.000002756109 -1513.78007420300 -0.000000017882 -1513.78007420856 -0.000000005555 -1513.78007421002 -0.000000001465 -1513.78007421018 -0.000000000154 -1513.78007421011 0.000000000065 -1513.78007420998 0.000000000131 -1513.78007421 8 1.508074548639e+03 -8.277216042619e+03 2.888680930310e+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) PT236899.700S Tue Dec 7 08:29:37 2021 6.59445056e-01 -1.95761132e+00 1.75664306e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1513.7800742 4.205E-9 4.536E-6 6.6179352,-17.6130396,10.9951044,9.9685975,-10.2283676,10.0943804 C01 [X(C19H24Cl1N3O2)] 1.7551488 1.8806483 -0.8576242 0.000008977 0.000003309 0.000005892 0.000003941 0.000001570 -0.000006138 0.000001913 -0.000003802 -0.000008036 -0.000000233 -0.000017014 -0.000008525 0.000003117 -0.000009886 0.000007856 -0.000001772 0.000011624 -0.000015488 -0.000003989 -0.000000291 0.000011846 -0.000008754 -0.000000285 0.000005835 0.000010318 0.000007257 0.000000143 -0.000000495 -0.000000649 0.000002592 0.000007056 -0.000001553 0.000005393 0.000004492 -0.000005473 -0.000003270 -0.000005103 0.000006194 -0.000004534 -0.000000260 0.000000770 -0.000001551 -0.000004280 0.000013414 -0.000006515 0.000001060 -0.000000054 0.000001659 -0.000000750 0.000000831 0.000001069 0.000012917 -0.000000681 -0.000006756 -0.000013908 -0.000004879 -0.000000712 -0.000003795 0.000002897 0.000000391 -0.000000037 -0.000001037 -0.000002357 -0.000001806 -0.000001071 0.000010557 0.000003425 0.000003015 0.000004199 0.000004152 0.000001304 0.000001483 -0.000004954 0.000002913 -0.000002562 -0.000003996 -0.000003218 0.000002480 -0.000003024 -0.000000950 0.000002165 0.000001256 -0.000002958 -0.000000005 0.000000693 -0.000003194 -0.000001567 -0.000000995 -0.000004019 -0.000001958 -0.000002821 -0.000002350 0.000000678 -0.000000620 -0.000001286 -0.000003019 -0.000002048 0.000000558 -0.000001789 -0.000003383 -0.000001018 0.000001526 -0.000000470 0.000002194 -0.000000805 0.000002988 -0.000002848 -0.000000449 0.000001309 0.000001626 0.000003352 0.000000455 0.000000499 0.000001091 0.000000544 0.000000605 0.000004336 -0.000000318 -0.000000061 0.000002343 0.000001175 -0.000001622 0.000000290 0.000000408 0.000000643 -0.000000098 -0.000000860 0.000000899 0.000001277 -0.000002702 -0.000000581 -0.000001034 0.000000166 0.000002053 0.000000751 0.000001263 0.000000329 0.000000706 -0.000000793 0.000000861 -0.000003937 -0.000000410 0.000003786 0.000000892 0.000000951 0.000001627 0.000000303 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-BELVIS5 PAULAPLA Optimization oxpoconazole CONF411 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 CONF411 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/CONF411/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 1.7708 1.4266 1.4256 1.2254 1.5105 1.5086 1.3402 1.4481 1.3852 1.3691 1.3141 1.3823 1.5313 1.5302 1.5388 1.5291 1.5328 1.0957 1.0893 1.5279 1.0951 1.091 1.0924 1.0915 1.0893 1.0919 1.0941 1.0898 1.0904 1.0935 1.0883 1.5289 1.0933 1.0943 1.5167 1.0971 1.0969 1.3982 1.4028 1.3677 1.0761 1.0789 1.3971 1.0829 1.3911 1.0857 1.0792 1.3876 1.0832 1.3922 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 24 107.5676 110.5303 119.3377 129.8308 127.8316 124.4674 107.0454 105.6893 102.0889 107.7855 110.1141 113.7117 110.939 111.7037 98.6856 114.3187 111.7631 110.2413 109.628 111.4619 104.8269 110.9932 108.2555 111.2085 112.2407 109.2266 115.1916 105.6746 108.4602 109.9259 110.1853 107.0185 108.571 110.9956 110.8935 108.7271 108.9143 108.6903 111.3129 108.1174 112.3835 108.1537 109.2263 107.4805 111.093 108.7856 111.715 108.3708 109.0243 107.7378 111.5008 109.4145 109.5989 109.8716 109.4049 106.941 125.3562 118.0097 116.6327 116.0949 109.1979 109.136 108.1954 108.1476 105.5539 123.2661 118.9214 117.8124 105.3806 122.121 132.4536 111.4488 121.7962 126.7423 121.4036 120.5592 118.0372 121.7536 119.3991 118.8473 110.4074 121.8021 127.7874 119.0465 120.42 120.5335 118.7637 120.6948 120.5415 119.4904 119.2895 121.2201 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 9 9 9 7 7 7 8 8 8 15 15 15 7 7 7 15 15 15 7 7 8 8 18 18 19 19 15 15 19 19 15 15 18 18 22 22 19 19 2 2 2 4 4 4 11 11 11 2 2 2 4 4 4 10 10 10 4 4 4 12 12 12 13 13 13 4 4 4 9 9 9 13 13 13 4 4 4 9 9 9 12 12 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61.9795 178.9444 57.9383 179.6871 -63.3479 -178.9365 58.4671 -56.4534 59.5797 -63.0167 -177.9372 -57.5375 179.8662 64.9456 -2.2771 177.8201 120.8445 -59.0583 -125.2788 54.8185 -179.8868 0.0739 0.0169 179.9777 179.8951 -0.167 -0.013 179.9249 0.4803 179.8437 -177.0458 2.3176 0.0059 179.9764 -179.9559 0.0147 -0.0136 179.9642 -179.9519 0.0259 179.9579 -0.0337 -0.0126 179.9958 -179.9542 0.0374 0.068 -179.9404 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00063 0.00164 0.00231 0.00295 0.00364 0.00382 0.00432 0.00567 0.00622 0.00878 0.01162 0.01357 0.01602 0.01733 0.01739 0.01766 0.01988 0.02072 0.02241 0.02508 0.02550 0.02650 0.02778 0.02854 0.02903 0.03640 0.03703 0.03778 0.03907 0.04044 0.04088 0.04256 0.04328 0.04406 0.04500 0.04519 0.04583 0.04648 0.04687 0.04778 0.05002 0.05324 0.05463 0.06104 0.06450 0.06752 0.07064 0.07634 0.08395 0.08466 0.09052 0.09452 0.09989 0.10092 0.10237 0.10615 0.11240 0.11611 0.11676 0.11943 0.12097 0.12134 0.12377 0.12413 0.12462 0.12623 0.13868 0.14174 0.14238 0.14598 0.14720 0.15052 0.15225 0.15317 0.15586 0.16885 0.17410 0.18051 0.18278 0.19246 0.19407 0.20052 0.20195 0.20906 0.22516 0.23411 0.23464 0.23858 0.23977 0.24478 0.24938 0.24965 0.26557 0.27065 0.27860 0.28113 0.28927 0.29752 0.29876 0.30604 0.31986 0.32134 0.32588 0.32682 0.32787 0.33012 0.33141 0.33344 0.33508 0.33638 0.33778 0.33781 0.33827 0.34109 0.34218 0.34329 0.34486 0.34768 0.34844 0.35022 0.35329 0.35617 0.35912 0.36053 0.36715 0.36927 0.37117 0.37137 0.37696 0.40047 0.40667 0.42706 0.43231 0.46011 0.46082 0.46437 0.50145 0.51202 0.57032 0.73574 0.77316 Angle between quadratic step and forces= 76.60 degrees. 1 2 0.00037238 0.00000010 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 3.34628 2.69584 2.69392 2.31558 2.85442 2.85082 2.53262 2.73644 2.61756 2.58721 2.48330 2.61222 2.89379 2.89166 2.90788 2.88966 2.89648 2.07055 2.05850 2.88739 2.06944 2.06171 2.06428 2.06273 2.05840 2.06348 2.06746 2.05937 2.06060 2.06641 2.05662 2.88911 2.06605 2.06785 2.86616 2.07328 2.07279 2.64215 2.65082 2.58451 2.03356 2.03874 2.64010 2.04634 2.62878 2.05159 2.03946 2.62219 2.04695 2.63093 2.04674 1.87741 1.92912 2.08284 2.26597 2.23108 2.17237 1.86829 1.84463 1.78179 1.88121 1.92185 1.98464 1.93625 1.94960 1.72239 1.99524 1.95063 1.92407 1.91337 1.94538 1.82957 1.93720 1.88942 1.94096 1.95897 1.90636 2.01047 1.84437 1.89299 1.91857 1.92310 1.86783 1.89492 1.93724 1.93546 1.89765 1.90091 1.89700 1.94278 1.88700 1.96146 1.88764 1.90636 1.87589 1.93894 1.89867 1.94979 1.89143 1.90283 1.88038 1.94606 1.90964 1.91286 1.91762 1.90948 1.86647 2.18788 2.05966 2.03562 2.02624 1.90586 1.90478 1.88837 1.88753 1.84226 2.15140 2.07557 2.05621 1.83924 2.13141 2.31175 1.94515 2.12574 2.21207 2.11889 2.10415 2.06014 2.12500 2.08391 2.07428 1.92697 2.12585 2.23031 2.07775 2.10173 2.10371 2.07282 2.10652 2.10385 2.08550 2.08199 2.11569 -0.55761 -2.65270 1.49982 0.74698 -1.35020 2.84091 0.16680 2.18792 -1.88031 -3.07419 -1.05307 1.16188 0.24410 2.28514 -1.76773 -2.78461 -0.74357 1.48675 -0.03515 3.11431 2.98514 -0.14859 1.79557 -1.35329 -1.16261 1.97171 -3.00682 0.09716 -0.02316 3.08082 3.02175 -0.14100 0.03140 -3.13134 -0.02561 3.13842 0.01025 -3.12101 1.12561 -0.99575 -2.99355 -0.83618 -2.95754 1.32784 -3.04415 1.11768 -0.88013 1.08191 -1.00295 -3.11348 3.04135 0.95649 -1.15403 -1.00774 -3.09260 1.08006 -0.57618 1.51850 -2.62310 -2.67097 -0.57629 1.56530 1.46440 -2.72411 -0.58252 -0.73567 -2.80659 1.40907 1.18552 -0.88540 -2.95292 -2.96866 1.24360 -0.82392 0.97678 3.05739 -1.15224 -0.91448 1.16612 -3.04350 -3.04966 -0.96906 1.10450 -3.12388 -0.99896 1.04246 -1.04317 1.08175 3.12317 1.01121 3.13613 -1.10563 -3.12303 1.02044 -0.98530 1.03986 -1.09985 -3.10559 -1.00422 3.13926 1.13352 -0.03974 3.10355 2.10913 -1.03076 -2.18653 0.95676 -3.13962 0.00129 0.00030 3.14120 3.13976 -0.00291 -0.00023 3.14028 0.00838 3.13886 -3.09003 0.04045 0.00010 3.14118 -3.14082 0.00026 -0.00024 3.14097 -3.14075 0.00045 3.14086 -0.00059 -0.00022 3.14152 -3.14079 0.00065 0.00119 -3.14055 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 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0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00298 -0.00024 3.14028 0.00829 3.13884 -3.08993 0.04063 0.00010 3.14118 -3.14082 0.00026 -0.00023 3.14097 -3.14075 0.00045 3.14087 -0.00059 -0.00021 3.14151 -3.14081 0.00065 0.00118 -3.14055 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.002180 0.000372 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.165760e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2366.7450625917 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 -0.0617526226 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 9.484587 0.000000 9.718485 4.152292 0.000000 9.373711 2.284575 2.279958 0.000000 9.709714 4.638602 2.294548 2.373381 0.000000 11.066020 6.677287 4.178535 4.477450 2.217446 0.000000 9.452010 1.426577 2.807630 1.510493 3.777123 5.914105 0.000000 9.625353 2.350061 3.704275 1.508590 2.964313 4.669851 2.481075 0.000000 10.150986 1.425563 4.502323 2.311887 4.345927 6.102046 2.301087 1.538785 0.000000 8.401672 2.390534 3.029798 2.546936 4.410071 6.622991 1.531328 3.647623 3.588343 0.000000 10.852477 2.424466 3.056751 2.505024 4.404785 6.342825 1.530202 3.458025 3.051852 2.533688 0.000000 10.841789 3.660555 4.282857 2.552273 2.989611 4.018976 3.693752 1.529143 2.516805 4.996316 4.241585 0.000000 8.460065 3.067531 4.511752 2.517901 3.475234 5.038647 3.407317 1.532751 2.510325 4.103485 4.700439 2.530358 0.000000 6.932411 2.998390 3.680778 3.006663 4.510609 6.664391 2.582908 3.802087 4.020512 1.527942 3.923625 5.254959 3.653298 0.000000 9.505257 3.555780 1.225353 1.340205 1.448061 3.597911 2.462000 2.581091 3.614369 3.074752 3.073334 3.141688 3.384628 3.492855 0.000000 6.085968 4.369762 4.618582 4.455222 5.690977 7.769833 3.923413 5.324780 5.503143 2.526726 5.056855 6.761655 5.058921 1.528852 4.714519 0.000000 4.570166 5.434818 5.693740 5.435610 6.363222 8.269834 5.163473 6.083169 6.408714 3.917138 6.435122 7.492344 5.446636 2.584124 5.654680 1.516707 0.000000 8.889346 5.324987 3.339076 3.235305 1.385154 2.258272 4.642561 3.511876 5.013926 5.043677 5.544039 3.605115 3.411684 4.714019 2.544799 5.765359 6.107408 0.000000 10.961114 5.644766 3.050517 3.426041 1.369091 1.314107 4.779808 3.851376 5.167829 5.567343 5.074067 3.338484 4.535890 5.832514 2.493042 6.999981 7.703600 2.214687 0.000000 4.032647 5.505102 6.008903 5.409735 6.161102 7.912727 5.426947 5.754070 6.224717 4.480287 6.856670 7.090729 4.807458 2.963576 5.703299 2.565483 1.398167 5.665258 7.508460 0.000000 4.026361 6.724044 6.758385 6.753047 7.573811 9.412672 6.405238 7.472225 7.767513 5.041295 7.569321 8.874261 6.841560 3.871018 6.871289 2.515142 1.402754 7.281964 8.881113 2.398495 0.000000 9.831448 6.508841 4.298842 4.377693 2.189539 1.382328 5.840296 4.491176 6.018306 6.350568 6.579796 4.149469 4.441654 6.080599 3.603442 7.102907 7.384875 1.367666 2.149457 6.881534 8.506809 0.000000 2.735010 6.805603 7.254576 6.680243 7.205498 8.753690 6.794529 6.901039 7.429843 5.877126 8.241179 8.156669 5.781333 4.359907 6.921745 3.847707 2.437692 6.508408 8.512745 1.397080 2.781048 7.597637 0.000000 2.736080 7.830607 7.889107 7.815122 8.454025 10.140325 7.602666 8.398078 8.772050 6.315892 8.844566 9.758719 7.571360 5.024530 7.917897 3.811764 2.440641 7.966816 9.753606 2.787713 1.391092 9.107838 2.422070 0.000000 1.770776 7.847700 8.090156 7.765667 8.274664 9.825273 7.752016 8.131607 8.606289 6.650122 9.122868 9.422466 7.097206 5.202471 7.922563 4.315327 2.799391 7.608352 9.571740 2.399943 2.395273 8.681353 1.387604 1.392230 0.000000 11.215702 2.086130 4.736568 2.790444 4.673155 6.263867 2.709964 2.188214 1.095689 4.164240 2.882969 2.591618 3.438953 4.874084 3.943991 6.335243 7.355973 5.540864 5.253754 7.258256 8.691986 6.414110 8.491217 9.753354 9.646483 0.000000 10.101834 2.047371 5.504508 3.255788 5.154730 6.800045 3.230482 2.196212 1.089312 4.317975 4.053065 3.034822 2.598203 4.501607 4.560988 5.925090 6.663195 5.625781 5.992784 6.329434 8.019181 6.599912 7.428681 8.923115 8.645667 1.781352 0.000000 8.710162 2.553419 3.985761 3.437849 5.459142 7.667939 2.109586 4.368512 3.938946 1.095102 2.747242 5.735321 4.838454 2.162025 4.092583 2.769055 4.204111 6.121207 6.574315 4.913780 5.190071 7.427389 6.286947 6.503587 6.954321 4.433847 4.552274 0.000000 8.686793 3.323381 2.492995 2.909689 4.323101 6.464205 2.143202 4.264498 4.401129 1.091012 2.680357 5.451161 4.820118 2.162253 2.965726 2.756909 4.185961 5.039261 5.382535 4.913141 5.153175 6.282338 6.280282 6.467914 6.931985 4.842717 5.242012 1.757535 0.000000 11.078428 2.678518 3.960446 3.437393 5.455208 7.429330 2.144643 4.281597 3.564217 2.738393 1.092369 5.163618 5.417014 4.202511 4.083537 5.148053 6.588277 6.542342 6.161836 7.142127 7.630506 7.627789 8.534160 8.946573 9.329357 3.380405 4.416101 2.500312 2.949390 0.000000 11.622712 2.679888 3.572754 2.725521 4.480507 6.199221 2.174837 3.306433 2.802479 3.485294 1.091549 3.750355 4.732145 4.745345 3.363455 6.001735 7.313318 5.686849 4.940141 7.595173 8.510549 6.583014 8.953871 9.745775 9.925081 2.268640 3.798248 3.719898 3.709740 1.774936 0.000000 11.030881 3.370434 2.468703 2.812044 4.205043 6.050214 2.171833 4.034037 3.956273 2.805391 1.089257 4.681135 5.258665 4.206268 2.878538 5.187287 6.590005 5.420684 4.753852 7.109164 7.641833 6.384776 8.487030 8.938076 9.295123 3.793579 5.004742 3.166085 2.506924 1.775149 1.772000 0.000000 11.633562 3.876136 4.079141 2.709195 3.109966 4.042226 3.701516 2.178162 2.838853 5.112586 3.842649 1.091944 3.480357 5.655765 3.119168 7.143400 8.035636 4.050808 3.163534 7.791689 9.389050 4.499511 8.934675 10.367107 10.146518 2.520292 3.556364 5.808313 5.430473 4.796618 3.176561 4.178461 0.000000 11.291151 4.010453 5.338278 3.445898 4.047860 4.872645 4.381187 2.139086 2.652069 5.718047 4.912957 1.094051 2.840476 5.924317 4.198399 7.444745 8.113362 4.511391 4.334122 7.615805 9.512981 4.964836 8.620582 10.347819 9.931247 2.641722 2.804963 6.343220 6.297315 5.719030 4.310240 5.497217 1.770230 0.000000 10.684916 4.504447 4.383435 3.006720 2.571688 3.157335 4.375495 2.189755 3.477200 5.513396 5.012789 1.089769 2.715129 5.586665 3.221198 7.030096 7.618521 2.911543 2.771042 7.112586 8.976773 3.217293 8.075851 9.770469 9.351551 3.667851 3.933105 6.372038 5.864882 6.000907 4.618207 5.289264 1.778666 1.760913 0.000000 7.654227 2.774762 4.657825 2.752319 4.069430 5.846358 3.227793 2.177459 2.701831 3.579661 4.681430 3.480984 1.090425 2.882179 3.696329 4.205729 4.535671 3.979634 5.277903 3.918419 5.928294 5.158181 4.949091 6.667642 6.236572 3.769993 2.701093 4.211110 4.412981 5.237395 4.916811 5.285772 4.325683 3.787053 3.759486 0.000000 8.924248 3.625543 5.530026 3.449576 4.326483 5.600505 4.248605 2.150473 2.785581 5.043122 5.446953 2.721026 1.093496 4.595594 4.367223 5.967124 6.254039 4.191700 5.221201 5.486161 7.634260 5.024603 6.322204 8.270834 7.679382 3.627723 2.478822 5.667290 5.830202 6.108851 5.326188 6.104455 3.764149 2.596766 2.923577 1.770974 0.000000 8.160267 3.958326 4.408413 2.838584 2.993108 4.337489 3.991961 2.183607 3.471831 4.531396 5.270669 2.824591 1.088319 3.926328 3.284617 5.213247 5.441008 2.558693 4.052721 4.700627 6.792730 3.540838 5.558900 7.427173 6.877002 4.312300 3.665510 5.406583 5.072005 6.085022 5.349488 5.644467 3.773308 3.297459 2.577262 1.774017 1.762189 0.000000 6.847786 2.670110 4.477002 3.252287 4.967628 7.078193 2.811502 3.618570 3.625827 2.154178 4.251379 5.136472 3.241395 1.093309 4.049279 2.160798 2.843752 5.087162 6.293941 2.885910 4.176739 6.439729 4.213722 5.190324 5.186290 4.593036 3.860951 2.500807 3.060490 4.458604 4.933188 4.767753 5.668762 5.625723 5.546542 2.280000 4.014325 3.716242 0.000000 6.816952 3.407311 3.219211 2.676317 3.670067 5.739373 2.833518 3.476015 4.111668 2.157239 4.209097 4.801158 3.192921 1.094260 2.896764 2.155563 2.821825 3.699239 5.024969 2.880761 4.138782 5.061487 4.199381 5.150745 5.156473 4.979303 4.641481 3.064259 2.514706 4.728662 4.923106 4.360776 5.268023 5.557457 4.938188 2.613807 4.221112 3.187500 1.757823 0.000000 6.496173 4.466759 5.292319 5.021376 6.539482 8.680487 4.185167 5.849202 5.746102 2.748558 5.168742 7.332496 5.678483 2.155048 5.434061 1.097134 2.131506 6.729961 7.827166 3.255695 2.778075 8.082377 4.441475 4.098261 4.759679 6.523971 6.107619 2.536777 3.072896 5.026241 6.145003 5.390030 7.664011 7.944456 7.729067 4.760932 6.512078 5.995308 2.505449 3.058492 0.000000 6.495763 4.928454 4.271482 4.660893 5.618665 7.632567 4.183119 5.757486 6.053670 2.731567 5.110752 7.097194 5.654659 2.154059 4.633667 1.096873 2.130695 5.762400 6.847807 3.279133 2.748493 7.043593 4.458620 4.077780 4.758969 6.787157 6.620415 3.068800 2.506959 5.240129 6.115365 5.009912 7.364023 7.891889 7.304587 4.934196 6.645471 5.691331 3.060799 2.510903 1.747059 0.000000 7.826751 5.145426 3.617472 3.314286 2.159118 3.316549 4.566753 3.574435 4.999824 4.720768 5.694420 4.034688 3.091433 4.089724 2.856680 5.036155 5.196423 1.076115 3.238635 4.651317 6.366264 2.239508 5.442990 6.977796 6.558834 5.707005 5.504583 5.778034 4.812745 6.599957 5.976230 5.660187 4.639704 4.858263 3.471824 3.422561 3.927241 2.168453 4.412597 3.022777 6.039309 5.126641 0.000000 11.822076 5.743976 3.116261 3.652922 2.143562 2.141737 4.824069 4.164791 5.265933 5.737656 4.784954 3.536633 5.134480 6.264089 2.774838 7.451579 8.315043 3.242750 1.078857 8.243053 9.486855 3.203730 9.329623 10.452068 10.364773 5.137272 6.171424 6.661959 5.488017 5.858876 4.527945 4.379154 3.019576 4.502343 3.211764 5.867168 5.794039 4.832515 6.751667 5.587648 8.187144 7.251698 4.218053 0.000000 4.867306 4.760826 5.514457 4.614633 5.411470 7.161961 4.783435 4.785798 5.317973 4.100210 6.278577 6.094606 3.750093 2.595548 5.020790 2.800880 2.160339 4.916182 6.759250 1.082879 3.391092 6.145458 2.132297 3.870272 3.370361 6.373149 5.387449 4.643704 4.662346 6.655832 6.908974 6.610449 6.850876 6.575731 6.119310 2.879540 4.407018 3.669112 2.326746 2.352264 3.546310 3.585748 3.918507 7.505469 0.000000 4.874053 7.009176 6.876788 7.094070 7.988774 9.880112 6.584986 7.961783 8.167148 5.114962 7.583839 9.375411 7.507051 4.206800 7.160779 2.696340 2.154419 7.842293 9.258964 3.385449 1.085654 9.077427 3.866660 2.138012 3.375833 9.015856 8.498928 5.131816 5.082552 7.542549 8.590419 7.578854 9.787557 10.059840 9.536516 6.603865 8.352452 7.510200 4.648704 4.605814 2.699271 2.644727 7.005460 9.773850 4.296399 0.000000 9.799151 7.397841 5.304192 5.346422 3.245263 2.155913 6.804306 5.339149 6.877436 7.239805 7.620209 4.975528 5.059580 6.810913 4.628879 7.744327 7.841265 2.200929 3.175191 7.210049 8.901393 1.079235 7.747603 9.355518 8.812983 7.327223 7.358729 8.318548 7.193736 8.656169 7.630270 7.443280 5.419619 5.670766 3.968980 5.755929 5.526325 4.060879 7.121842 5.752640 8.763486 7.705861 2.756150 4.193032 6.508391 9.541474 0.000000 2.874738 7.136802 7.715358 6.959433 7.347724 8.726712 7.235711 6.972483 7.575764 6.502538 8.731748 8.121626 5.692048 4.976292 7.236793 4.721666 3.417119 6.511079 8.611741 2.158158 3.864249 7.497446 1.083201 3.403365 2.150814 8.657131 7.471298 6.972549 6.974921 9.094499 9.347556 9.029326 8.987530 8.497117 7.964013 4.953037 6.084908 5.399452 4.697158 4.692484 5.347008 5.372804 5.437694 9.491089 2.454639 4.949857 7.532191 0.000000 2.874724 8.807229 8.751353 8.810878 9.417125 11.074240 8.544817 9.447806 9.797434 7.196474 9.723920 10.811691 8.649372 5.986564 8.866103 4.670586 3.421417 8.935837 10.694926 3.870799 2.155555 10.048383 3.402587 1.083086 2.154971 10.761919 9.959444 7.317806 7.273774 9.773647 10.661665 9.772050 11.394842 11.416631 10.820735 7.743318 9.353260 8.497133 6.194128 6.148823 4.837585 4.807063 7.961790 11.379087 4.953325 2.467849 10.272231 4.296756 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3137464 0.0969173 0.0861282 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= 1.49D-06 NBF= 702 NBsUse= 699 1.00D-06 EigRej= 9.83D-07 NBFU= 699 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= 716 715 715 716 716 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.78007421015 -1513.78007421 1 1.508074547376e+03 -8.277216045117e+03 2.888680934072e+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. 15191 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= 780000000 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= 5.79D-14 1.00D-09 XBig12= 2.43D+02 4.76D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 5.79D-14 1.00D-09 XBig12= 3.70D+01 1.23D+00. 147 vectors produced by pass 2 Test12= 5.79D-14 1.00D-09 XBig12= 2.72D-01 4.84D-02. 147 vectors produced by pass 3 Test12= 5.79D-14 1.00D-09 XBig12= 1.37D-03 3.51D-03. 147 vectors produced by pass 4 Test12= 5.79D-14 1.00D-09 XBig12= 3.51D-06 1.66D-04. 127 vectors produced by pass 5 Test12= 5.79D-14 1.00D-09 XBig12= 6.41D-09 8.02D-06. 44 vectors produced by pass 6 Test12= 5.79D-14 1.00D-09 XBig12= 9.52D-12 3.19D-07. 3 vectors produced by pass 7 Test12= 5.79D-14 1.00D-09 XBig12= 1.22D-14 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 4.09D-14 Solved reduced A of dimension 909 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 344.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 372.262 -17.773 343.632 -5.043 33.285 318.014 395.646 -16.592 371.855 -6.505 39.580 360.599 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT179382.800S Tue Dec 7 10:34:47 2021 6.59445065e-01 -1.95761272e+00 1.75664327e+00 3.72262192e+02 -1.77734261e+01 3.43632316e+02 -5.04337703e+00 3.32852920e+01 3.18014321e+02 -0.0016 -0.0011 0.0011 3.3531 5.5090 10.8821 16.5713 26.8521 30.0364 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.2103 26.4103 29.9415 42.6930 56.7341 72.3201 77.7365 91.7319 105.5724 133.2255 145.1981 185.0360 198.5987 223.1981 226.2816 229.8891 236.2459 262.1670 268.2121 292.1948 303.8353 311.4090 320.7291 334.1545 370.4001 387.5876 389.7409 403.6978 418.5833 433.2798 475.9423 489.9541 497.4879 511.8122 572.1749 596.4752 602.3928 641.7552 646.7609 655.6250 674.3164 689.5076 704.7017 756.8342 758.0090 774.6701 801.9330 810.7021 828.8484 836.6207 837.3565 852.2282 860.9741 875.8429 908.6970 922.3000 934.3676 951.6212 961.5892 963.8059 985.9507 990.5544 1015.3783 1024.5387 1040.4245 1051.1590 1055.7576 1065.2069 1068.6955 1080.0225 1089.9637 1095.4043 1125.7484 1130.4073 1139.2268 1152.7335 1189.9375 1207.5425 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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 7-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/CONF411/ #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 CONF411 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 2366.7450625917 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 -0.0617526226 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 9.484587 0.000000 9.718485 4.152292 0.000000 9.373711 2.284575 2.279958 0.000000 9.709714 4.638602 2.294548 2.373381 0.000000 11.066020 6.677287 4.178535 4.477450 2.217446 0.000000 9.452010 1.426577 2.807630 1.510493 3.777123 5.914105 0.000000 9.625353 2.350061 3.704275 1.508590 2.964313 4.669851 2.481075 0.000000 10.150986 1.425563 4.502323 2.311887 4.345927 6.102046 2.301087 1.538785 0.000000 8.401672 2.390534 3.029798 2.546936 4.410071 6.622991 1.531328 3.647623 3.588343 0.000000 10.852477 2.424466 3.056751 2.505024 4.404785 6.342825 1.530202 3.458025 3.051852 2.533688 0.000000 10.841789 3.660555 4.282857 2.552273 2.989611 4.018976 3.693752 1.529143 2.516805 4.996316 4.241585 0.000000 8.460065 3.067531 4.511752 2.517901 3.475234 5.038647 3.407317 1.532751 2.510325 4.103485 4.700439 2.530358 0.000000 6.932411 2.998390 3.680778 3.006663 4.510609 6.664391 2.582908 3.802087 4.020512 1.527942 3.923625 5.254959 3.653298 0.000000 9.505257 3.555780 1.225353 1.340205 1.448061 3.597911 2.462000 2.581091 3.614369 3.074752 3.073334 3.141688 3.384628 3.492855 0.000000 6.085968 4.369762 4.618582 4.455222 5.690977 7.769833 3.923413 5.324780 5.503143 2.526726 5.056855 6.761655 5.058921 1.528852 4.714519 0.000000 4.570166 5.434818 5.693740 5.435610 6.363222 8.269834 5.163473 6.083169 6.408714 3.917138 6.435122 7.492344 5.446636 2.584124 5.654680 1.516707 0.000000 8.889346 5.324987 3.339076 3.235305 1.385154 2.258272 4.642561 3.511876 5.013926 5.043677 5.544039 3.605115 3.411684 4.714019 2.544799 5.765359 6.107408 0.000000 10.961114 5.644766 3.050517 3.426041 1.369091 1.314107 4.779808 3.851376 5.167829 5.567343 5.074067 3.338484 4.535890 5.832514 2.493042 6.999981 7.703600 2.214687 0.000000 4.032647 5.505102 6.008903 5.409735 6.161102 7.912727 5.426947 5.754070 6.224717 4.480287 6.856670 7.090729 4.807458 2.963576 5.703299 2.565483 1.398167 5.665258 7.508460 0.000000 4.026361 6.724044 6.758385 6.753047 7.573811 9.412672 6.405238 7.472225 7.767513 5.041295 7.569321 8.874261 6.841560 3.871018 6.871289 2.515142 1.402754 7.281964 8.881113 2.398495 0.000000 9.831448 6.508841 4.298842 4.377693 2.189539 1.382328 5.840296 4.491176 6.018306 6.350568 6.579796 4.149469 4.441654 6.080599 3.603442 7.102907 7.384875 1.367666 2.149457 6.881534 8.506809 0.000000 2.735010 6.805603 7.254576 6.680243 7.205498 8.753690 6.794529 6.901039 7.429843 5.877126 8.241179 8.156669 5.781333 4.359907 6.921745 3.847707 2.437692 6.508408 8.512745 1.397080 2.781048 7.597637 0.000000 2.736080 7.830607 7.889107 7.815122 8.454025 10.140325 7.602666 8.398078 8.772050 6.315892 8.844566 9.758719 7.571360 5.024530 7.917897 3.811764 2.440641 7.966816 9.753606 2.787713 1.391092 9.107838 2.422070 0.000000 1.770776 7.847700 8.090156 7.765667 8.274664 9.825273 7.752016 8.131607 8.606289 6.650122 9.122868 9.422466 7.097206 5.202471 7.922563 4.315327 2.799391 7.608352 9.571740 2.399943 2.395273 8.681353 1.387604 1.392230 0.000000 11.215702 2.086130 4.736568 2.790444 4.673155 6.263867 2.709964 2.188214 1.095689 4.164240 2.882969 2.591618 3.438953 4.874084 3.943991 6.335243 7.355973 5.540864 5.253754 7.258256 8.691986 6.414110 8.491217 9.753354 9.646483 0.000000 10.101834 2.047371 5.504508 3.255788 5.154730 6.800045 3.230482 2.196212 1.089312 4.317975 4.053065 3.034822 2.598203 4.501607 4.560988 5.925090 6.663195 5.625781 5.992784 6.329434 8.019181 6.599912 7.428681 8.923115 8.645667 1.781352 0.000000 8.710162 2.553419 3.985761 3.437849 5.459142 7.667939 2.109586 4.368512 3.938946 1.095102 2.747242 5.735321 4.838454 2.162025 4.092583 2.769055 4.204111 6.121207 6.574315 4.913780 5.190071 7.427389 6.286947 6.503587 6.954321 4.433847 4.552274 0.000000 8.686793 3.323381 2.492995 2.909689 4.323101 6.464205 2.143202 4.264498 4.401129 1.091012 2.680357 5.451161 4.820118 2.162253 2.965726 2.756909 4.185961 5.039261 5.382535 4.913141 5.153175 6.282338 6.280282 6.467914 6.931985 4.842717 5.242012 1.757535 0.000000 11.078428 2.678518 3.960446 3.437393 5.455208 7.429330 2.144643 4.281597 3.564217 2.738393 1.092369 5.163618 5.417014 4.202511 4.083537 5.148053 6.588277 6.542342 6.161836 7.142127 7.630506 7.627789 8.534160 8.946573 9.329357 3.380405 4.416101 2.500312 2.949390 0.000000 11.622712 2.679888 3.572754 2.725521 4.480507 6.199221 2.174837 3.306433 2.802479 3.485294 1.091549 3.750355 4.732145 4.745345 3.363455 6.001735 7.313318 5.686849 4.940141 7.595173 8.510549 6.583014 8.953871 9.745775 9.925081 2.268640 3.798248 3.719898 3.709740 1.774936 0.000000 11.030881 3.370434 2.468703 2.812044 4.205043 6.050214 2.171833 4.034037 3.956273 2.805391 1.089257 4.681135 5.258665 4.206268 2.878538 5.187287 6.590005 5.420684 4.753852 7.109164 7.641833 6.384776 8.487030 8.938076 9.295123 3.793579 5.004742 3.166085 2.506924 1.775149 1.772000 0.000000 11.633562 3.876136 4.079141 2.709195 3.109966 4.042226 3.701516 2.178162 2.838853 5.112586 3.842649 1.091944 3.480357 5.655765 3.119168 7.143400 8.035636 4.050808 3.163534 7.791689 9.389050 4.499511 8.934675 10.367107 10.146518 2.520292 3.556364 5.808313 5.430473 4.796618 3.176561 4.178461 0.000000 11.291151 4.010453 5.338278 3.445898 4.047860 4.872645 4.381187 2.139086 2.652069 5.718047 4.912957 1.094051 2.840476 5.924317 4.198399 7.444745 8.113362 4.511391 4.334122 7.615805 9.512981 4.964836 8.620582 10.347819 9.931247 2.641722 2.804963 6.343220 6.297315 5.719030 4.310240 5.497217 1.770230 0.000000 10.684916 4.504447 4.383435 3.006720 2.571688 3.157335 4.375495 2.189755 3.477200 5.513396 5.012789 1.089769 2.715129 5.586665 3.221198 7.030096 7.618521 2.911543 2.771042 7.112586 8.976773 3.217293 8.075851 9.770469 9.351551 3.667851 3.933105 6.372038 5.864882 6.000907 4.618207 5.289264 1.778666 1.760913 0.000000 7.654227 2.774762 4.657825 2.752319 4.069430 5.846358 3.227793 2.177459 2.701831 3.579661 4.681430 3.480984 1.090425 2.882179 3.696329 4.205729 4.535671 3.979634 5.277903 3.918419 5.928294 5.158181 4.949091 6.667642 6.236572 3.769993 2.701093 4.211110 4.412981 5.237395 4.916811 5.285772 4.325683 3.787053 3.759486 0.000000 8.924248 3.625543 5.530026 3.449576 4.326483 5.600505 4.248605 2.150473 2.785581 5.043122 5.446953 2.721026 1.093496 4.595594 4.367223 5.967124 6.254039 4.191700 5.221201 5.486161 7.634260 5.024603 6.322204 8.270834 7.679382 3.627723 2.478822 5.667290 5.830202 6.108851 5.326188 6.104455 3.764149 2.596766 2.923577 1.770974 0.000000 8.160267 3.958326 4.408413 2.838584 2.993108 4.337489 3.991961 2.183607 3.471831 4.531396 5.270669 2.824591 1.088319 3.926328 3.284617 5.213247 5.441008 2.558693 4.052721 4.700627 6.792730 3.540838 5.558900 7.427173 6.877002 4.312300 3.665510 5.406583 5.072005 6.085022 5.349488 5.644467 3.773308 3.297459 2.577262 1.774017 1.762189 0.000000 6.847786 2.670110 4.477002 3.252287 4.967628 7.078193 2.811502 3.618570 3.625827 2.154178 4.251379 5.136472 3.241395 1.093309 4.049279 2.160798 2.843752 5.087162 6.293941 2.885910 4.176739 6.439729 4.213722 5.190324 5.186290 4.593036 3.860951 2.500807 3.060490 4.458604 4.933188 4.767753 5.668762 5.625723 5.546542 2.280000 4.014325 3.716242 0.000000 6.816952 3.407311 3.219211 2.676317 3.670067 5.739373 2.833518 3.476015 4.111668 2.157239 4.209097 4.801158 3.192921 1.094260 2.896764 2.155563 2.821825 3.699239 5.024969 2.880761 4.138782 5.061487 4.199381 5.150745 5.156473 4.979303 4.641481 3.064259 2.514706 4.728662 4.923106 4.360776 5.268023 5.557457 4.938188 2.613807 4.221112 3.187500 1.757823 0.000000 6.496173 4.466759 5.292319 5.021376 6.539482 8.680487 4.185167 5.849202 5.746102 2.748558 5.168742 7.332496 5.678483 2.155048 5.434061 1.097134 2.131506 6.729961 7.827166 3.255695 2.778075 8.082377 4.441475 4.098261 4.759679 6.523971 6.107619 2.536777 3.072896 5.026241 6.145003 5.390030 7.664011 7.944456 7.729067 4.760932 6.512078 5.995308 2.505449 3.058492 0.000000 6.495763 4.928454 4.271482 4.660893 5.618665 7.632567 4.183119 5.757486 6.053670 2.731567 5.110752 7.097194 5.654659 2.154059 4.633667 1.096873 2.130695 5.762400 6.847807 3.279133 2.748493 7.043593 4.458620 4.077780 4.758969 6.787157 6.620415 3.068800 2.506959 5.240129 6.115365 5.009912 7.364023 7.891889 7.304587 4.934196 6.645471 5.691331 3.060799 2.510903 1.747059 0.000000 7.826751 5.145426 3.617472 3.314286 2.159118 3.316549 4.566753 3.574435 4.999824 4.720768 5.694420 4.034688 3.091433 4.089724 2.856680 5.036155 5.196423 1.076115 3.238635 4.651317 6.366264 2.239508 5.442990 6.977796 6.558834 5.707005 5.504583 5.778034 4.812745 6.599957 5.976230 5.660187 4.639704 4.858263 3.471824 3.422561 3.927241 2.168453 4.412597 3.022777 6.039309 5.126641 0.000000 11.822076 5.743976 3.116261 3.652922 2.143562 2.141737 4.824069 4.164791 5.265933 5.737656 4.784954 3.536633 5.134480 6.264089 2.774838 7.451579 8.315043 3.242750 1.078857 8.243053 9.486855 3.203730 9.329623 10.452068 10.364773 5.137272 6.171424 6.661959 5.488017 5.858876 4.527945 4.379154 3.019576 4.502343 3.211764 5.867168 5.794039 4.832515 6.751667 5.587648 8.187144 7.251698 4.218053 0.000000 4.867306 4.760826 5.514457 4.614633 5.411470 7.161961 4.783435 4.785798 5.317973 4.100210 6.278577 6.094606 3.750093 2.595548 5.020790 2.800880 2.160339 4.916182 6.759250 1.082879 3.391092 6.145458 2.132297 3.870272 3.370361 6.373149 5.387449 4.643704 4.662346 6.655832 6.908974 6.610449 6.850876 6.575731 6.119310 2.879540 4.407018 3.669112 2.326746 2.352264 3.546310 3.585748 3.918507 7.505469 0.000000 4.874053 7.009176 6.876788 7.094070 7.988774 9.880112 6.584986 7.961783 8.167148 5.114962 7.583839 9.375411 7.507051 4.206800 7.160779 2.696340 2.154419 7.842293 9.258964 3.385449 1.085654 9.077427 3.866660 2.138012 3.375833 9.015856 8.498928 5.131816 5.082552 7.542549 8.590419 7.578854 9.787557 10.059840 9.536516 6.603865 8.352452 7.510200 4.648704 4.605814 2.699271 2.644727 7.005460 9.773850 4.296399 0.000000 9.799151 7.397841 5.304192 5.346422 3.245263 2.155913 6.804306 5.339149 6.877436 7.239805 7.620209 4.975528 5.059580 6.810913 4.628879 7.744327 7.841265 2.200929 3.175191 7.210049 8.901393 1.079235 7.747603 9.355518 8.812983 7.327223 7.358729 8.318548 7.193736 8.656169 7.630270 7.443280 5.419619 5.670766 3.968980 5.755929 5.526325 4.060879 7.121842 5.752640 8.763486 7.705861 2.756150 4.193032 6.508391 9.541474 0.000000 2.874738 7.136802 7.715358 6.959433 7.347724 8.726712 7.235711 6.972483 7.575764 6.502538 8.731748 8.121626 5.692048 4.976292 7.236793 4.721666 3.417119 6.511079 8.611741 2.158158 3.864249 7.497446 1.083201 3.403365 2.150814 8.657131 7.471298 6.972549 6.974921 9.094499 9.347556 9.029326 8.987530 8.497117 7.964013 4.953037 6.084908 5.399452 4.697158 4.692484 5.347008 5.372804 5.437694 9.491089 2.454639 4.949857 7.532191 0.000000 2.874724 8.807229 8.751353 8.810878 9.417125 11.074240 8.544817 9.447806 9.797434 7.196474 9.723920 10.811691 8.649372 5.986564 8.866103 4.670586 3.421417 8.935837 10.694926 3.870799 2.155555 10.048383 3.402587 1.083086 2.154971 10.761919 9.959444 7.317806 7.273774 9.773647 10.661665 9.772050 11.394842 11.416631 10.820735 7.743318 9.353260 8.497133 6.194128 6.148823 4.837585 4.807063 7.961790 11.379087 4.953325 2.467849 10.272231 4.296756 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3137464 0.0969173 0.0861282 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= 1.49D-06 NBF= 702 NBsUse= 699 1.00D-06 EigRej= 9.83D-07 NBFU= 699 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= 716 715 715 716 716 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.78007420998 -1513.78007421014 -0.000000000161 -1513.78007421 2 1.508074548352e+03 -8.277216049824e+03 2.888680937803e+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. PT2372S Tue Dec 7 10:36:41 2021 GINC-BELVIS5 PAULAPLA 07-Dec-2021 0 Wavefunction oxpoconazole CONF411 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.7800742 RMSD=4.792e-09 Dipole=1.755149,1.8806488,-0.8576242 Quadrupole=6.6179357,-17.6130409,10.9951052,9.968599,-10.2283692,10.0943812 PG=C01 [X(C19H24Cl1N3O2)] 0 -6.3725579025 1.9807720694 -1.7058738145 0 2.9538001533 1.6527523237 -0.0121108905 0 1.7360588774 -1.5704575278 2.3051185781 0 2.4116492456 -0.5293564114 0.392556339 0 1.8025785368 -2.8232384759 0.3839043529 0 2.0892769074 -4.9677231661 -0.1019498785 0 2.5843403903 0.8067960764 1.0755381155 0 2.9121395085 -0.4654243108 -1.0291558166 0 3.6875903113 0.8608974914 -0.9431039007 0 1.2913145563 1.3607448315 1.6806754988 0 3.7136026984 0.7519706426 2.1066927429 0 3.8549084994 -1.6052722113 -1.4167267059 0 1.7608300764 -0.3246337578 -2.0311487686 0 0.0742972966 1.3263489472 0.7574792209 0 1.9805319872 -1.5798379516 1.1044373883 0 -1.1604583551 1.9203252137 1.4356821479 0 -2.4379615929 1.9152790857 0.6181492155 0 0.7574396545 -3.1780961619 -0.4530024505 0 2.5596755643 -3.9471062189 0.5791842841 0 -2.5045806217 1.4473227198 -0.6976965315 0 -3.6173919759 2.4037286312 1.1995948334 0 0.9582929342 -4.4992615524 -0.7440176636 0 -3.7027024937 1.4629135014 -1.4160923028 0 -4.8212369512 2.4285633478 0.5029768717 0 -4.8478292466 1.9544988222 -0.8057857957 0 4.7141912955 0.6980726208 -0.5965322709 0 3.7100704985 1.3879378603 -1.8961645457 0 1.5161513711 2.3945393539 1.9634559093 0 1.0802444803 0.8163043864 2.6022731774 0 3.8734636873 1.7579233384 2.5013757104 0 4.6421382244 0.4024063186 1.6516045589 0 3.4561413175 0.086545994 2.9297387886 0 4.5694664028 -1.8179606247 -0.6189090603 0 4.4161349301 -1.2959758991 -2.3034670025 0 3.3185159181 -2.5191511482 -1.6711000838 0 1.1453422831 0.545802065 -1.8019284028 0 2.1796887216 -0.1963449075 -3.033063791 0 1.1297896105 -1.2111927322 -2.0466017132 0 0.2973910263 1.8796665868 -0.1587047873 0 -0.1341455072 0.2932011402 0.4632629716 0 -0.9470051159 2.9550885876 1.7313265039 0 -1.3514400803 1.3805648159 2.3712646455 0 -0.0208455006 -2.4852626707 -0.7218469773 0 3.4369479271 -3.9395074475 1.2070922867 0 -1.6208802337 1.0609174044 -1.1900292661 0 -3.5952795589 2.7723403026 2.2205164483 0 0.3522296701 -5.1386405428 -1.3674194747 0 -3.7360814139 1.0967374271 -2.4349763178 0 -5.7219064024 2.8089965965 0.968959792 Gaussian 16 7-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/CONF411/ #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 CONF411 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 2366.7450625917 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 -0.0617526226 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 9.484587 0.000000 9.718485 4.152292 0.000000 9.373711 2.284575 2.279958 0.000000 9.709714 4.638602 2.294548 2.373381 0.000000 11.066020 6.677287 4.178535 4.477450 2.217446 0.000000 9.452010 1.426577 2.807630 1.510493 3.777123 5.914105 0.000000 9.625353 2.350061 3.704275 1.508590 2.964313 4.669851 2.481075 0.000000 10.150986 1.425563 4.502323 2.311887 4.345927 6.102046 2.301087 1.538785 0.000000 8.401672 2.390534 3.029798 2.546936 4.410071 6.622991 1.531328 3.647623 3.588343 0.000000 10.852477 2.424466 3.056751 2.505024 4.404785 6.342825 1.530202 3.458025 3.051852 2.533688 0.000000 10.841789 3.660555 4.282857 2.552273 2.989611 4.018976 3.693752 1.529143 2.516805 4.996316 4.241585 0.000000 8.460065 3.067531 4.511752 2.517901 3.475234 5.038647 3.407317 1.532751 2.510325 4.103485 4.700439 2.530358 0.000000 6.932411 2.998390 3.680778 3.006663 4.510609 6.664391 2.582908 3.802087 4.020512 1.527942 3.923625 5.254959 3.653298 0.000000 9.505257 3.555780 1.225353 1.340205 1.448061 3.597911 2.462000 2.581091 3.614369 3.074752 3.073334 3.141688 3.384628 3.492855 0.000000 6.085968 4.369762 4.618582 4.455222 5.690977 7.769833 3.923413 5.324780 5.503143 2.526726 5.056855 6.761655 5.058921 1.528852 4.714519 0.000000 4.570166 5.434818 5.693740 5.435610 6.363222 8.269834 5.163473 6.083169 6.408714 3.917138 6.435122 7.492344 5.446636 2.584124 5.654680 1.516707 0.000000 8.889346 5.324987 3.339076 3.235305 1.385154 2.258272 4.642561 3.511876 5.013926 5.043677 5.544039 3.605115 3.411684 4.714019 2.544799 5.765359 6.107408 0.000000 10.961114 5.644766 3.050517 3.426041 1.369091 1.314107 4.779808 3.851376 5.167829 5.567343 5.074067 3.338484 4.535890 5.832514 2.493042 6.999981 7.703600 2.214687 0.000000 4.032647 5.505102 6.008903 5.409735 6.161102 7.912727 5.426947 5.754070 6.224717 4.480287 6.856670 7.090729 4.807458 2.963576 5.703299 2.565483 1.398167 5.665258 7.508460 0.000000 4.026361 6.724044 6.758385 6.753047 7.573811 9.412672 6.405238 7.472225 7.767513 5.041295 7.569321 8.874261 6.841560 3.871018 6.871289 2.515142 1.402754 7.281964 8.881113 2.398495 0.000000 9.831448 6.508841 4.298842 4.377693 2.189539 1.382328 5.840296 4.491176 6.018306 6.350568 6.579796 4.149469 4.441654 6.080599 3.603442 7.102907 7.384875 1.367666 2.149457 6.881534 8.506809 0.000000 2.735010 6.805603 7.254576 6.680243 7.205498 8.753690 6.794529 6.901039 7.429843 5.877126 8.241179 8.156669 5.781333 4.359907 6.921745 3.847707 2.437692 6.508408 8.512745 1.397080 2.781048 7.597637 0.000000 2.736080 7.830607 7.889107 7.815122 8.454025 10.140325 7.602666 8.398078 8.772050 6.315892 8.844566 9.758719 7.571360 5.024530 7.917897 3.811764 2.440641 7.966816 9.753606 2.787713 1.391092 9.107838 2.422070 0.000000 1.770776 7.847700 8.090156 7.765667 8.274664 9.825273 7.752016 8.131607 8.606289 6.650122 9.122868 9.422466 7.097206 5.202471 7.922563 4.315327 2.799391 7.608352 9.571740 2.399943 2.395273 8.681353 1.387604 1.392230 0.000000 11.215702 2.086130 4.736568 2.790444 4.673155 6.263867 2.709964 2.188214 1.095689 4.164240 2.882969 2.591618 3.438953 4.874084 3.943991 6.335243 7.355973 5.540864 5.253754 7.258256 8.691986 6.414110 8.491217 9.753354 9.646483 0.000000 10.101834 2.047371 5.504508 3.255788 5.154730 6.800045 3.230482 2.196212 1.089312 4.317975 4.053065 3.034822 2.598203 4.501607 4.560988 5.925090 6.663195 5.625781 5.992784 6.329434 8.019181 6.599912 7.428681 8.923115 8.645667 1.781352 0.000000 8.710162 2.553419 3.985761 3.437849 5.459142 7.667939 2.109586 4.368512 3.938946 1.095102 2.747242 5.735321 4.838454 2.162025 4.092583 2.769055 4.204111 6.121207 6.574315 4.913780 5.190071 7.427389 6.286947 6.503587 6.954321 4.433847 4.552274 0.000000 8.686793 3.323381 2.492995 2.909689 4.323101 6.464205 2.143202 4.264498 4.401129 1.091012 2.680357 5.451161 4.820118 2.162253 2.965726 2.756909 4.185961 5.039261 5.382535 4.913141 5.153175 6.282338 6.280282 6.467914 6.931985 4.842717 5.242012 1.757535 0.000000 11.078428 2.678518 3.960446 3.437393 5.455208 7.429330 2.144643 4.281597 3.564217 2.738393 1.092369 5.163618 5.417014 4.202511 4.083537 5.148053 6.588277 6.542342 6.161836 7.142127 7.630506 7.627789 8.534160 8.946573 9.329357 3.380405 4.416101 2.500312 2.949390 0.000000 11.622712 2.679888 3.572754 2.725521 4.480507 6.199221 2.174837 3.306433 2.802479 3.485294 1.091549 3.750355 4.732145 4.745345 3.363455 6.001735 7.313318 5.686849 4.940141 7.595173 8.510549 6.583014 8.953871 9.745775 9.925081 2.268640 3.798248 3.719898 3.709740 1.774936 0.000000 11.030881 3.370434 2.468703 2.812044 4.205043 6.050214 2.171833 4.034037 3.956273 2.805391 1.089257 4.681135 5.258665 4.206268 2.878538 5.187287 6.590005 5.420684 4.753852 7.109164 7.641833 6.384776 8.487030 8.938076 9.295123 3.793579 5.004742 3.166085 2.506924 1.775149 1.772000 0.000000 11.633562 3.876136 4.079141 2.709195 3.109966 4.042226 3.701516 2.178162 2.838853 5.112586 3.842649 1.091944 3.480357 5.655765 3.119168 7.143400 8.035636 4.050808 3.163534 7.791689 9.389050 4.499511 8.934675 10.367107 10.146518 2.520292 3.556364 5.808313 5.430473 4.796618 3.176561 4.178461 0.000000 11.291151 4.010453 5.338278 3.445898 4.047860 4.872645 4.381187 2.139086 2.652069 5.718047 4.912957 1.094051 2.840476 5.924317 4.198399 7.444745 8.113362 4.511391 4.334122 7.615805 9.512981 4.964836 8.620582 10.347819 9.931247 2.641722 2.804963 6.343220 6.297315 5.719030 4.310240 5.497217 1.770230 0.000000 10.684916 4.504447 4.383435 3.006720 2.571688 3.157335 4.375495 2.189755 3.477200 5.513396 5.012789 1.089769 2.715129 5.586665 3.221198 7.030096 7.618521 2.911543 2.771042 7.112586 8.976773 3.217293 8.075851 9.770469 9.351551 3.667851 3.933105 6.372038 5.864882 6.000907 4.618207 5.289264 1.778666 1.760913 0.000000 7.654227 2.774762 4.657825 2.752319 4.069430 5.846358 3.227793 2.177459 2.701831 3.579661 4.681430 3.480984 1.090425 2.882179 3.696329 4.205729 4.535671 3.979634 5.277903 3.918419 5.928294 5.158181 4.949091 6.667642 6.236572 3.769993 2.701093 4.211110 4.412981 5.237395 4.916811 5.285772 4.325683 3.787053 3.759486 0.000000 8.924248 3.625543 5.530026 3.449576 4.326483 5.600505 4.248605 2.150473 2.785581 5.043122 5.446953 2.721026 1.093496 4.595594 4.367223 5.967124 6.254039 4.191700 5.221201 5.486161 7.634260 5.024603 6.322204 8.270834 7.679382 3.627723 2.478822 5.667290 5.830202 6.108851 5.326188 6.104455 3.764149 2.596766 2.923577 1.770974 0.000000 8.160267 3.958326 4.408413 2.838584 2.993108 4.337489 3.991961 2.183607 3.471831 4.531396 5.270669 2.824591 1.088319 3.926328 3.284617 5.213247 5.441008 2.558693 4.052721 4.700627 6.792730 3.540838 5.558900 7.427173 6.877002 4.312300 3.665510 5.406583 5.072005 6.085022 5.349488 5.644467 3.773308 3.297459 2.577262 1.774017 1.762189 0.000000 6.847786 2.670110 4.477002 3.252287 4.967628 7.078193 2.811502 3.618570 3.625827 2.154178 4.251379 5.136472 3.241395 1.093309 4.049279 2.160798 2.843752 5.087162 6.293941 2.885910 4.176739 6.439729 4.213722 5.190324 5.186290 4.593036 3.860951 2.500807 3.060490 4.458604 4.933188 4.767753 5.668762 5.625723 5.546542 2.280000 4.014325 3.716242 0.000000 6.816952 3.407311 3.219211 2.676317 3.670067 5.739373 2.833518 3.476015 4.111668 2.157239 4.209097 4.801158 3.192921 1.094260 2.896764 2.155563 2.821825 3.699239 5.024969 2.880761 4.138782 5.061487 4.199381 5.150745 5.156473 4.979303 4.641481 3.064259 2.514706 4.728662 4.923106 4.360776 5.268023 5.557457 4.938188 2.613807 4.221112 3.187500 1.757823 0.000000 6.496173 4.466759 5.292319 5.021376 6.539482 8.680487 4.185167 5.849202 5.746102 2.748558 5.168742 7.332496 5.678483 2.155048 5.434061 1.097134 2.131506 6.729961 7.827166 3.255695 2.778075 8.082377 4.441475 4.098261 4.759679 6.523971 6.107619 2.536777 3.072896 5.026241 6.145003 5.390030 7.664011 7.944456 7.729067 4.760932 6.512078 5.995308 2.505449 3.058492 0.000000 6.495763 4.928454 4.271482 4.660893 5.618665 7.632567 4.183119 5.757486 6.053670 2.731567 5.110752 7.097194 5.654659 2.154059 4.633667 1.096873 2.130695 5.762400 6.847807 3.279133 2.748493 7.043593 4.458620 4.077780 4.758969 6.787157 6.620415 3.068800 2.506959 5.240129 6.115365 5.009912 7.364023 7.891889 7.304587 4.934196 6.645471 5.691331 3.060799 2.510903 1.747059 0.000000 7.826751 5.145426 3.617472 3.314286 2.159118 3.316549 4.566753 3.574435 4.999824 4.720768 5.694420 4.034688 3.091433 4.089724 2.856680 5.036155 5.196423 1.076115 3.238635 4.651317 6.366264 2.239508 5.442990 6.977796 6.558834 5.707005 5.504583 5.778034 4.812745 6.599957 5.976230 5.660187 4.639704 4.858263 3.471824 3.422561 3.927241 2.168453 4.412597 3.022777 6.039309 5.126641 0.000000 11.822076 5.743976 3.116261 3.652922 2.143562 2.141737 4.824069 4.164791 5.265933 5.737656 4.784954 3.536633 5.134480 6.264089 2.774838 7.451579 8.315043 3.242750 1.078857 8.243053 9.486855 3.203730 9.329623 10.452068 10.364773 5.137272 6.171424 6.661959 5.488017 5.858876 4.527945 4.379154 3.019576 4.502343 3.211764 5.867168 5.794039 4.832515 6.751667 5.587648 8.187144 7.251698 4.218053 0.000000 4.867306 4.760826 5.514457 4.614633 5.411470 7.161961 4.783435 4.785798 5.317973 4.100210 6.278577 6.094606 3.750093 2.595548 5.020790 2.800880 2.160339 4.916182 6.759250 1.082879 3.391092 6.145458 2.132297 3.870272 3.370361 6.373149 5.387449 4.643704 4.662346 6.655832 6.908974 6.610449 6.850876 6.575731 6.119310 2.879540 4.407018 3.669112 2.326746 2.352264 3.546310 3.585748 3.918507 7.505469 0.000000 4.874053 7.009176 6.876788 7.094070 7.988774 9.880112 6.584986 7.961783 8.167148 5.114962 7.583839 9.375411 7.507051 4.206800 7.160779 2.696340 2.154419 7.842293 9.258964 3.385449 1.085654 9.077427 3.866660 2.138012 3.375833 9.015856 8.498928 5.131816 5.082552 7.542549 8.590419 7.578854 9.787557 10.059840 9.536516 6.603865 8.352452 7.510200 4.648704 4.605814 2.699271 2.644727 7.005460 9.773850 4.296399 0.000000 9.799151 7.397841 5.304192 5.346422 3.245263 2.155913 6.804306 5.339149 6.877436 7.239805 7.620209 4.975528 5.059580 6.810913 4.628879 7.744327 7.841265 2.200929 3.175191 7.210049 8.901393 1.079235 7.747603 9.355518 8.812983 7.327223 7.358729 8.318548 7.193736 8.656169 7.630270 7.443280 5.419619 5.670766 3.968980 5.755929 5.526325 4.060879 7.121842 5.752640 8.763486 7.705861 2.756150 4.193032 6.508391 9.541474 0.000000 2.874738 7.136802 7.715358 6.959433 7.347724 8.726712 7.235711 6.972483 7.575764 6.502538 8.731748 8.121626 5.692048 4.976292 7.236793 4.721666 3.417119 6.511079 8.611741 2.158158 3.864249 7.497446 1.083201 3.403365 2.150814 8.657131 7.471298 6.972549 6.974921 9.094499 9.347556 9.029326 8.987530 8.497117 7.964013 4.953037 6.084908 5.399452 4.697158 4.692484 5.347008 5.372804 5.437694 9.491089 2.454639 4.949857 7.532191 0.000000 2.874724 8.807229 8.751353 8.810878 9.417125 11.074240 8.544817 9.447806 9.797434 7.196474 9.723920 10.811691 8.649372 5.986564 8.866103 4.670586 3.421417 8.935837 10.694926 3.870799 2.155555 10.048383 3.402587 1.083086 2.154971 10.761919 9.959444 7.317806 7.273774 9.773647 10.661665 9.772050 11.394842 11.416631 10.820735 7.743318 9.353260 8.497133 6.194128 6.148823 4.837585 4.807063 7.961790 11.379087 4.953325 2.467849 10.272231 4.296756 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3137464 0.0969173 0.0861282 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= 1.49D-06 NBF= 702 NBsUse= 699 1.00D-06 EigRej= 9.83D-07 NBFU= 699 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= 716 715 715 716 716 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.78007420999 -1513.78007421014 -0.000000000153 -1513.78007421 2 1.508074548352e+03 -8.277216049824e+03 2.888680937803e+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 5.0906 243.55 0.0151 0.000 94 97 -0.18926 94 98 -0.29676 95 97 0.49143 95 98 -0.23298 96 97 -0.24741 96 98 0.11913 -1513.59299763 2 Singlet-A 5.3183 233.13 0.0209 0.000 91 99 0.12138 95 99 0.29672 96 99 0.59648 96 101 0.15225 3 Singlet-A 5.5788 222.24 0.0019 0.000 95 97 0.28643 96 97 0.64316 4 Singlet-A 5.6061 221.16 0.1836 0.000 94 97 0.27170 95 97 0.31514 95 98 0.48950 96 98 -0.26237 5 Singlet-A 5.7227 216.65 0.0007 0.000 95 98 0.32454 96 98 0.62454 6 Singlet-A 5.7950 213.95 0.0004 0.000 95 99 0.61750 96 99 -0.33027 7 Singlet-A 5.8184 213.09 0.0001 0.000 95 100 0.37160 95 102 0.48727 96 100 -0.18967 96 102 -0.24402 8 Singlet-A 5.8506 211.92 0.0080 0.000 89 99 0.23608 91 99 0.55144 91 101 0.15528 92 99 0.19447 93 99 -0.12268 95 99 -0.15022 96 99 -0.10431 9 Singlet-A 6.0343 205.47 0.0039 0.000 95 100 0.37095 95 102 -0.31191 95 103 -0.34405 96 100 -0.25311 96 102 0.16832 96 103 0.15827 10 Singlet-A 6.0588 204.64 0.0174 0.000 95 100 0.30706 96 100 0.51104 96 101 0.10537 96 103 0.13779 96 104 -0.16907 96 105 -0.18070 PT74037.800S Tue Dec 7 11:28:22 2021 GINC-BELVIS5 PAULAPLA 07-Dec-2021 0 Electronic spectrum oxpoconazole CONF411 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.7800742 RMSD=4.782e-09 PG=C01 [X(C19H24Cl1N3O2)] 0 -6.3725579025 1.9807720694 -1.7058738145 0 2.9538001533 1.6527523237 -0.0121108905 0 1.7360588774 -1.5704575278 2.3051185781 0 2.4116492456 -0.5293564114 0.392556339 0 1.8025785368 -2.8232384759 0.3839043529 0 2.0892769074 -4.9677231661 -0.1019498785 0 2.5843403903 0.8067960764 1.0755381155 0 2.9121395085 -0.4654243108 -1.0291558166 0 3.6875903113 0.8608974914 -0.9431039007 0 1.2913145563 1.3607448315 1.6806754988 0 3.7136026984 0.7519706426 2.1066927429 0 3.8549084994 -1.6052722113 -1.4167267059 0 1.7608300764 -0.3246337578 -2.0311487686 0 0.0742972966 1.3263489472 0.7574792209 0 1.9805319872 -1.5798379516 1.1044373883 0 -1.1604583551 1.9203252137 1.4356821479 0 -2.4379615929 1.9152790857 0.6181492155 0 0.7574396545 -3.1780961619 -0.4530024505 0 2.5596755643 -3.9471062189 0.5791842841 0 -2.5045806217 1.4473227198 -0.6976965315 0 -3.6173919759 2.4037286312 1.1995948334 0 0.9582929342 -4.4992615524 -0.7440176636 0 -3.7027024937 1.4629135014 -1.4160923028 0 -4.8212369512 2.4285633478 0.5029768717 0 -4.8478292466 1.9544988222 -0.8057857957 0 4.7141912955 0.6980726208 -0.5965322709 0 3.7100704985 1.3879378603 -1.8961645457 0 1.5161513711 2.3945393539 1.9634559093 0 1.0802444803 0.8163043864 2.6022731774 0 3.8734636873 1.7579233384 2.5013757104 0 4.6421382244 0.4024063186 1.6516045589 0 3.4561413175 0.086545994 2.9297387886 0 4.5694664028 -1.8179606247 -0.6189090603 0 4.4161349301 -1.2959758991 -2.3034670025 0 3.3185159181 -2.5191511482 -1.6711000838 0 1.1453422831 0.545802065 -1.8019284028 0 2.1796887216 -0.1963449075 -3.033063791 0 1.1297896105 -1.2111927322 -2.0466017132 0 0.2973910263 1.8796665868 -0.1587047873 0 -0.1341455072 0.2932011402 0.4632629716 0 -0.9470051159 2.9550885876 1.7313265039 0 -1.3514400803 1.3805648159 2.3712646455 0 -0.0208455006 -2.4852626707 -0.7218469773 0 3.4369479271 -3.9395074475 1.2070922867 0 -1.6208802337 1.0609174044 -1.1900292661 0 -3.5952795589 2.7723403026 2.2205164483 0 0.3522296701 -5.1386405428 -1.3674194747 0 -3.7360814139 1.0967374271 -2.4349763178 0 -5.7219064024 2.8089965965 0.968959792 Gaussian 16 7-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/CONF411/ #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 CONF411 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 2366.7450625917 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 -0.0617526226 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 9.484587 0.000000 9.718485 4.152292 0.000000 9.373711 2.284575 2.279958 0.000000 9.709714 4.638602 2.294548 2.373381 0.000000 11.066020 6.677287 4.178535 4.477450 2.217446 0.000000 9.452010 1.426577 2.807630 1.510493 3.777123 5.914105 0.000000 9.625353 2.350061 3.704275 1.508590 2.964313 4.669851 2.481075 0.000000 10.150986 1.425563 4.502323 2.311887 4.345927 6.102046 2.301087 1.538785 0.000000 8.401672 2.390534 3.029798 2.546936 4.410071 6.622991 1.531328 3.647623 3.588343 0.000000 10.852477 2.424466 3.056751 2.505024 4.404785 6.342825 1.530202 3.458025 3.051852 2.533688 0.000000 10.841789 3.660555 4.282857 2.552273 2.989611 4.018976 3.693752 1.529143 2.516805 4.996316 4.241585 0.000000 8.460065 3.067531 4.511752 2.517901 3.475234 5.038647 3.407317 1.532751 2.510325 4.103485 4.700439 2.530358 0.000000 6.932411 2.998390 3.680778 3.006663 4.510609 6.664391 2.582908 3.802087 4.020512 1.527942 3.923625 5.254959 3.653298 0.000000 9.505257 3.555780 1.225353 1.340205 1.448061 3.597911 2.462000 2.581091 3.614369 3.074752 3.073334 3.141688 3.384628 3.492855 0.000000 6.085968 4.369762 4.618582 4.455222 5.690977 7.769833 3.923413 5.324780 5.503143 2.526726 5.056855 6.761655 5.058921 1.528852 4.714519 0.000000 4.570166 5.434818 5.693740 5.435610 6.363222 8.269834 5.163473 6.083169 6.408714 3.917138 6.435122 7.492344 5.446636 2.584124 5.654680 1.516707 0.000000 8.889346 5.324987 3.339076 3.235305 1.385154 2.258272 4.642561 3.511876 5.013926 5.043677 5.544039 3.605115 3.411684 4.714019 2.544799 5.765359 6.107408 0.000000 10.961114 5.644766 3.050517 3.426041 1.369091 1.314107 4.779808 3.851376 5.167829 5.567343 5.074067 3.338484 4.535890 5.832514 2.493042 6.999981 7.703600 2.214687 0.000000 4.032647 5.505102 6.008903 5.409735 6.161102 7.912727 5.426947 5.754070 6.224717 4.480287 6.856670 7.090729 4.807458 2.963576 5.703299 2.565483 1.398167 5.665258 7.508460 0.000000 4.026361 6.724044 6.758385 6.753047 7.573811 9.412672 6.405238 7.472225 7.767513 5.041295 7.569321 8.874261 6.841560 3.871018 6.871289 2.515142 1.402754 7.281964 8.881113 2.398495 0.000000 9.831448 6.508841 4.298842 4.377693 2.189539 1.382328 5.840296 4.491176 6.018306 6.350568 6.579796 4.149469 4.441654 6.080599 3.603442 7.102907 7.384875 1.367666 2.149457 6.881534 8.506809 0.000000 2.735010 6.805603 7.254576 6.680243 7.205498 8.753690 6.794529 6.901039 7.429843 5.877126 8.241179 8.156669 5.781333 4.359907 6.921745 3.847707 2.437692 6.508408 8.512745 1.397080 2.781048 7.597637 0.000000 2.736080 7.830607 7.889107 7.815122 8.454025 10.140325 7.602666 8.398078 8.772050 6.315892 8.844566 9.758719 7.571360 5.024530 7.917897 3.811764 2.440641 7.966816 9.753606 2.787713 1.391092 9.107838 2.422070 0.000000 1.770776 7.847700 8.090156 7.765667 8.274664 9.825273 7.752016 8.131607 8.606289 6.650122 9.122868 9.422466 7.097206 5.202471 7.922563 4.315327 2.799391 7.608352 9.571740 2.399943 2.395273 8.681353 1.387604 1.392230 0.000000 11.215702 2.086130 4.736568 2.790444 4.673155 6.263867 2.709964 2.188214 1.095689 4.164240 2.882969 2.591618 3.438953 4.874084 3.943991 6.335243 7.355973 5.540864 5.253754 7.258256 8.691986 6.414110 8.491217 9.753354 9.646483 0.000000 10.101834 2.047371 5.504508 3.255788 5.154730 6.800045 3.230482 2.196212 1.089312 4.317975 4.053065 3.034822 2.598203 4.501607 4.560988 5.925090 6.663195 5.625781 5.992784 6.329434 8.019181 6.599912 7.428681 8.923115 8.645667 1.781352 0.000000 8.710162 2.553419 3.985761 3.437849 5.459142 7.667939 2.109586 4.368512 3.938946 1.095102 2.747242 5.735321 4.838454 2.162025 4.092583 2.769055 4.204111 6.121207 6.574315 4.913780 5.190071 7.427389 6.286947 6.503587 6.954321 4.433847 4.552274 0.000000 8.686793 3.323381 2.492995 2.909689 4.323101 6.464205 2.143202 4.264498 4.401129 1.091012 2.680357 5.451161 4.820118 2.162253 2.965726 2.756909 4.185961 5.039261 5.382535 4.913141 5.153175 6.282338 6.280282 6.467914 6.931985 4.842717 5.242012 1.757535 0.000000 11.078428 2.678518 3.960446 3.437393 5.455208 7.429330 2.144643 4.281597 3.564217 2.738393 1.092369 5.163618 5.417014 4.202511 4.083537 5.148053 6.588277 6.542342 6.161836 7.142127 7.630506 7.627789 8.534160 8.946573 9.329357 3.380405 4.416101 2.500312 2.949390 0.000000 11.622712 2.679888 3.572754 2.725521 4.480507 6.199221 2.174837 3.306433 2.802479 3.485294 1.091549 3.750355 4.732145 4.745345 3.363455 6.001735 7.313318 5.686849 4.940141 7.595173 8.510549 6.583014 8.953871 9.745775 9.925081 2.268640 3.798248 3.719898 3.709740 1.774936 0.000000 11.030881 3.370434 2.468703 2.812044 4.205043 6.050214 2.171833 4.034037 3.956273 2.805391 1.089257 4.681135 5.258665 4.206268 2.878538 5.187287 6.590005 5.420684 4.753852 7.109164 7.641833 6.384776 8.487030 8.938076 9.295123 3.793579 5.004742 3.166085 2.506924 1.775149 1.772000 0.000000 11.633562 3.876136 4.079141 2.709195 3.109966 4.042226 3.701516 2.178162 2.838853 5.112586 3.842649 1.091944 3.480357 5.655765 3.119168 7.143400 8.035636 4.050808 3.163534 7.791689 9.389050 4.499511 8.934675 10.367107 10.146518 2.520292 3.556364 5.808313 5.430473 4.796618 3.176561 4.178461 0.000000 11.291151 4.010453 5.338278 3.445898 4.047860 4.872645 4.381187 2.139086 2.652069 5.718047 4.912957 1.094051 2.840476 5.924317 4.198399 7.444745 8.113362 4.511391 4.334122 7.615805 9.512981 4.964836 8.620582 10.347819 9.931247 2.641722 2.804963 6.343220 6.297315 5.719030 4.310240 5.497217 1.770230 0.000000 10.684916 4.504447 4.383435 3.006720 2.571688 3.157335 4.375495 2.189755 3.477200 5.513396 5.012789 1.089769 2.715129 5.586665 3.221198 7.030096 7.618521 2.911543 2.771042 7.112586 8.976773 3.217293 8.075851 9.770469 9.351551 3.667851 3.933105 6.372038 5.864882 6.000907 4.618207 5.289264 1.778666 1.760913 0.000000 7.654227 2.774762 4.657825 2.752319 4.069430 5.846358 3.227793 2.177459 2.701831 3.579661 4.681430 3.480984 1.090425 2.882179 3.696329 4.205729 4.535671 3.979634 5.277903 3.918419 5.928294 5.158181 4.949091 6.667642 6.236572 3.769993 2.701093 4.211110 4.412981 5.237395 4.916811 5.285772 4.325683 3.787053 3.759486 0.000000 8.924248 3.625543 5.530026 3.449576 4.326483 5.600505 4.248605 2.150473 2.785581 5.043122 5.446953 2.721026 1.093496 4.595594 4.367223 5.967124 6.254039 4.191700 5.221201 5.486161 7.634260 5.024603 6.322204 8.270834 7.679382 3.627723 2.478822 5.667290 5.830202 6.108851 5.326188 6.104455 3.764149 2.596766 2.923577 1.770974 0.000000 8.160267 3.958326 4.408413 2.838584 2.993108 4.337489 3.991961 2.183607 3.471831 4.531396 5.270669 2.824591 1.088319 3.926328 3.284617 5.213247 5.441008 2.558693 4.052721 4.700627 6.792730 3.540838 5.558900 7.427173 6.877002 4.312300 3.665510 5.406583 5.072005 6.085022 5.349488 5.644467 3.773308 3.297459 2.577262 1.774017 1.762189 0.000000 6.847786 2.670110 4.477002 3.252287 4.967628 7.078193 2.811502 3.618570 3.625827 2.154178 4.251379 5.136472 3.241395 1.093309 4.049279 2.160798 2.843752 5.087162 6.293941 2.885910 4.176739 6.439729 4.213722 5.190324 5.186290 4.593036 3.860951 2.500807 3.060490 4.458604 4.933188 4.767753 5.668762 5.625723 5.546542 2.280000 4.014325 3.716242 0.000000 6.816952 3.407311 3.219211 2.676317 3.670067 5.739373 2.833518 3.476015 4.111668 2.157239 4.209097 4.801158 3.192921 1.094260 2.896764 2.155563 2.821825 3.699239 5.024969 2.880761 4.138782 5.061487 4.199381 5.150745 5.156473 4.979303 4.641481 3.064259 2.514706 4.728662 4.923106 4.360776 5.268023 5.557457 4.938188 2.613807 4.221112 3.187500 1.757823 0.000000 6.496173 4.466759 5.292319 5.021376 6.539482 8.680487 4.185167 5.849202 5.746102 2.748558 5.168742 7.332496 5.678483 2.155048 5.434061 1.097134 2.131506 6.729961 7.827166 3.255695 2.778075 8.082377 4.441475 4.098261 4.759679 6.523971 6.107619 2.536777 3.072896 5.026241 6.145003 5.390030 7.664011 7.944456 7.729067 4.760932 6.512078 5.995308 2.505449 3.058492 0.000000 6.495763 4.928454 4.271482 4.660893 5.618665 7.632567 4.183119 5.757486 6.053670 2.731567 5.110752 7.097194 5.654659 2.154059 4.633667 1.096873 2.130695 5.762400 6.847807 3.279133 2.748493 7.043593 4.458620 4.077780 4.758969 6.787157 6.620415 3.068800 2.506959 5.240129 6.115365 5.009912 7.364023 7.891889 7.304587 4.934196 6.645471 5.691331 3.060799 2.510903 1.747059 0.000000 7.826751 5.145426 3.617472 3.314286 2.159118 3.316549 4.566753 3.574435 4.999824 4.720768 5.694420 4.034688 3.091433 4.089724 2.856680 5.036155 5.196423 1.076115 3.238635 4.651317 6.366264 2.239508 5.442990 6.977796 6.558834 5.707005 5.504583 5.778034 4.812745 6.599957 5.976230 5.660187 4.639704 4.858263 3.471824 3.422561 3.927241 2.168453 4.412597 3.022777 6.039309 5.126641 0.000000 11.822076 5.743976 3.116261 3.652922 2.143562 2.141737 4.824069 4.164791 5.265933 5.737656 4.784954 3.536633 5.134480 6.264089 2.774838 7.451579 8.315043 3.242750 1.078857 8.243053 9.486855 3.203730 9.329623 10.452068 10.364773 5.137272 6.171424 6.661959 5.488017 5.858876 4.527945 4.379154 3.019576 4.502343 3.211764 5.867168 5.794039 4.832515 6.751667 5.587648 8.187144 7.251698 4.218053 0.000000 4.867306 4.760826 5.514457 4.614633 5.411470 7.161961 4.783435 4.785798 5.317973 4.100210 6.278577 6.094606 3.750093 2.595548 5.020790 2.800880 2.160339 4.916182 6.759250 1.082879 3.391092 6.145458 2.132297 3.870272 3.370361 6.373149 5.387449 4.643704 4.662346 6.655832 6.908974 6.610449 6.850876 6.575731 6.119310 2.879540 4.407018 3.669112 2.326746 2.352264 3.546310 3.585748 3.918507 7.505469 0.000000 4.874053 7.009176 6.876788 7.094070 7.988774 9.880112 6.584986 7.961783 8.167148 5.114962 7.583839 9.375411 7.507051 4.206800 7.160779 2.696340 2.154419 7.842293 9.258964 3.385449 1.085654 9.077427 3.866660 2.138012 3.375833 9.015856 8.498928 5.131816 5.082552 7.542549 8.590419 7.578854 9.787557 10.059840 9.536516 6.603865 8.352452 7.510200 4.648704 4.605814 2.699271 2.644727 7.005460 9.773850 4.296399 0.000000 9.799151 7.397841 5.304192 5.346422 3.245263 2.155913 6.804306 5.339149 6.877436 7.239805 7.620209 4.975528 5.059580 6.810913 4.628879 7.744327 7.841265 2.200929 3.175191 7.210049 8.901393 1.079235 7.747603 9.355518 8.812983 7.327223 7.358729 8.318548 7.193736 8.656169 7.630270 7.443280 5.419619 5.670766 3.968980 5.755929 5.526325 4.060879 7.121842 5.752640 8.763486 7.705861 2.756150 4.193032 6.508391 9.541474 0.000000 2.874738 7.136802 7.715358 6.959433 7.347724 8.726712 7.235711 6.972483 7.575764 6.502538 8.731748 8.121626 5.692048 4.976292 7.236793 4.721666 3.417119 6.511079 8.611741 2.158158 3.864249 7.497446 1.083201 3.403365 2.150814 8.657131 7.471298 6.972549 6.974921 9.094499 9.347556 9.029326 8.987530 8.497117 7.964013 4.953037 6.084908 5.399452 4.697158 4.692484 5.347008 5.372804 5.437694 9.491089 2.454639 4.949857 7.532191 0.000000 2.874724 8.807229 8.751353 8.810878 9.417125 11.074240 8.544817 9.447806 9.797434 7.196474 9.723920 10.811691 8.649372 5.986564 8.866103 4.670586 3.421417 8.935837 10.694926 3.870799 2.155555 10.048383 3.402587 1.083086 2.154971 10.761919 9.959444 7.317806 7.273774 9.773647 10.661665 9.772050 11.394842 11.416631 10.820735 7.743318 9.353260 8.497133 6.194128 6.148823 4.837585 4.807063 7.961790 11.379087 4.953325 2.467849 10.272231 4.296756 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3137464 0.0969173 0.0861282 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= 1.22D-06 NBF= 1199 NBsUse= 1195 1.00D-06 EigRej= 9.19D-07 NBFU= 1195 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= 1318 1318 1318 1318 1318 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.78645360981 -1513.85461654533 -0.068162935516 -1513.85454975810 0.000066787233 -1513.85493278485 -0.000383026750 -1513.85498359122 -0.000050806370 -1513.85498849055 -0.000004899336 -1513.85498913975 -0.000000649202 -1513.85498918476 -0.000000045010 -1513.85498919147 -0.000000006710 -1513.85498919211 -0.000000000635 -1513.85498919194 0.000000000171 -1513.85498919201 -0.000000000077 -1513.85498919 12 1.507757152713e+03 -8.277323490004e+03 2.889030858640e+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. PT60239.300S Tue Dec 7 12:10:24 2021 GINC-BELVIS5 PAULAPLA 07-Dec-2021 0 Single Point oxpoconazole CONF411 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.8549892 RMSD=2.903e-09 Dipole=1.7537107,1.8792971,-0.8390558 Quadrupole=6.2389392,-16.9991065,10.7601673,10.0177527,-10.2140172,9.8656181 PG=C01 [X(C19H24Cl1N3O2)] 0 -6.3725579025 1.9807720694 -1.7058738145 0 2.9538001533 1.6527523237 -0.0121108905 0 1.7360588774 -1.5704575278 2.3051185781 0 2.4116492456 -0.5293564114 0.392556339 0 1.8025785368 -2.8232384759 0.3839043529 0 2.0892769074 -4.9677231661 -0.1019498785 0 2.5843403903 0.8067960764 1.0755381155 0 2.9121395085 -0.4654243108 -1.0291558166 0 3.6875903113 0.8608974914 -0.9431039007 0 1.2913145563 1.3607448315 1.6806754988 0 3.7136026984 0.7519706426 2.1066927429 0 3.8549084994 -1.6052722113 -1.4167267059 0 1.7608300764 -0.3246337578 -2.0311487686 0 0.0742972966 1.3263489472 0.7574792209 0 1.9805319872 -1.5798379516 1.1044373883 0 -1.1604583551 1.9203252137 1.4356821479 0 -2.4379615929 1.9152790857 0.6181492155 0 0.7574396545 -3.1780961619 -0.4530024505 0 2.5596755643 -3.9471062189 0.5791842841 0 -2.5045806217 1.4473227198 -0.6976965315 0 -3.6173919759 2.4037286312 1.1995948334 0 0.9582929342 -4.4992615524 -0.7440176636 0 -3.7027024937 1.4629135014 -1.4160923028 0 -4.8212369512 2.4285633478 0.5029768717 0 -4.8478292466 1.9544988222 -0.8057857957 0 4.7141912955 0.6980726208 -0.5965322709 0 3.7100704985 1.3879378603 -1.8961645457 0 1.5161513711 2.3945393539 1.9634559093 0 1.0802444803 0.8163043864 2.6022731774 0 3.8734636873 1.7579233384 2.5013757104 0 4.6421382244 0.4024063186 1.6516045589 0 3.4561413175 0.086545994 2.9297387886 0 4.5694664028 -1.8179606247 -0.6189090603 0 4.4161349301 -1.2959758991 -2.3034670025 0 3.3185159181 -2.5191511482 -1.6711000838 0 1.1453422831 0.545802065 -1.8019284028 0 2.1796887216 -0.1963449075 -3.033063791 0 1.1297896105 -1.2111927322 -2.0466017132 0 0.2973910263 1.8796665868 -0.1587047873 0 -0.1341455072 0.2932011402 0.4632629716 0 -0.9470051159 2.9550885876 1.7313265039 0 -1.3514400803 1.3805648159 2.3712646455 0 -0.0208455006 -2.4852626707 -0.7218469773 0 3.4369479271 -3.9395074475 1.2070922867 0 -1.6208802337 1.0609174044 -1.1900292661 0 -3.5952795589 2.7723403026 2.2205164483 0 0.3522296701 -5.1386405428 -1.3674194747 0 -3.7360814139 1.0967374271 -2.4349763178 0 -5.7219064024 2.8089965965 0.968959792