Gaussian 16 GINC-CIBELES2-323 PAULAPLA Optimization oxpoconazole CONF255 octanol EM64L-G16RevC.01 6-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-2932879/Gau-5738.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2932879/" chk=/home/paulapla/almacen/ADAMA/censo_results/oxpoconazole/octanol/CONF255/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 CONF255 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 1.4067 1.4062 1.2123 1.4964 1.4832 1.3361 1.4331 1.3735 1.3605 1.3011 1.3687 1.5342 1.5198 1.5268 1.5276 1.5212 1.09 1.0975 1.524 1.0901 1.0944 1.0899 1.0903 1.0872 1.0876 1.0911 1.0911 1.091 1.0917 1.0877 1.53 1.0934 1.0926 1.5017 1.0933 1.0933 1.3925 1.3926 1.3601 1.0772 1.079 1.387 1.0837 1.387 1.0837 1.0787 1.3856 1.0818 1.3858 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 24 107.8815 110.4299 128.571 120.0765 124.8337 126.5992 106.9077 105.743 101.5934 110.3268 106.562 111.1575 113.7587 112.7323 99.173 111.6559 113.1364 109.9595 110.5943 111.6623 104.0451 108.9059 111.8107 112.4855 111.6109 107.9794 113.9076 109.0918 109.5905 108.4849 109.4941 105.9617 109.1627 111.2307 112.8437 107.4354 107.0277 108.9151 112.0998 111.4363 109.519 108.3442 107.5629 107.707 111.4105 109.0607 112.658 107.5422 108.496 107.4731 111.3227 110.388 110.4858 108.7095 109.2042 106.5972 125.5685 118.047 116.3779 111.8061 109.4103 109.3826 109.6908 109.8323 106.5783 120.8787 120.9651 118.1128 105.3106 122.4594 132.2067 111.5636 122.2903 126.1175 121.4094 119.7529 118.8373 121.3956 119.7738 118.8301 110.4211 121.8844 127.6945 119.0862 120.2489 120.6646 119.0928 120.2593 120.6477 119.5342 119.5626 120.903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33.7292 -84.2346 153.0756 -43.5191 -163.6777 77.0806 -11.3617 106.002 -125.456 157.4728 -85.1635 43.3785 -12.6349 103.2239 -129.7942 177.441 -66.7002 60.2817 -164.5672 16.387 3.3282 -175.7176 63.634 -117.2455 -99.7292 79.3913 -168.4296 13.1291 -2.3301 179.2286 167.7942 -10.3743 2.0126 -176.1559 -0.7961 177.2872 -0.7505 179.2504 -56.6324 -177.9936 66.4078 -168.5436 70.0952 -45.5035 62.3663 -58.9949 -174.5935 48.7258 -69.6534 167.5934 159.8252 41.446 -81.3073 -72.4409 169.1798 46.4266 32.4874 150.1994 -88.2465 -84.6642 33.0479 154.602 151.5562 -90.7317 30.8224 65.6153 -56.0094 -175.0782 174.6828 53.0582 -66.0107 -62.1618 176.2135 57.1446 45.3229 163.8782 -76.8812 -64.9048 53.6506 172.8911 172.3014 -69.1432 50.0973 178.8014 -60.3729 57.2827 -59.5009 61.3248 178.9804 55.7086 176.5343 -65.8101 178.823 57.1037 -59.2979 57.0176 -64.7017 178.8967 -58.9149 179.3658 62.9642 -89.8534 87.7072 31.7042 -150.7352 148.5264 -33.9131 177.811 -2.4199 0.1825 179.9516 -177.7973 2.4713 -0.1709 -179.9024 1.9373 -178.0636 -179.8382 0.1608 -0.099 179.7186 -179.8702 -0.0526 0.0763 -179.7518 179.8103 -0.0178 179.8129 -0.0009 -0.004 -179.8178 -179.8017 0.012 0.0257 179.8394 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2333.3250596004 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= 1.28D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 6.61D-07 NBFU= 701 Berny optimization. local minimum Step number 14 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00160 0.00205 0.00359 0.00372 0.00420 0.00471 0.00540 0.00556 0.00914 0.01277 0.01501 0.01607 0.01756 0.02203 0.02221 0.02228 0.02242 0.02249 0.02268 0.02270 0.02274 0.02279 0.02323 0.02483 0.02564 0.03455 0.03705 0.04076 0.04199 0.04508 0.04777 0.04847 0.04924 0.05124 0.05276 0.05470 0.05522 0.05546 0.05586 0.05617 0.05761 0.05775 0.05856 0.05990 0.06031 0.07754 0.08164 0.08342 0.08681 0.09189 0.09304 0.10156 0.11199 0.12044 0.12309 0.12622 0.12807 0.14880 0.15635 0.15885 0.15957 0.15989 0.15994 0.16000 0.16000 0.16000 0.16001 0.16001 0.16004 0.16009 0.16016 0.16082 0.16110 0.16485 0.18121 0.19736 0.21268 0.21831 0.21976 0.22005 0.22202 0.23124 0.23350 0.23498 0.24840 0.24999 0.25183 0.25360 0.26430 0.27045 0.29253 0.29535 0.29632 0.29966 0.30303 0.30484 0.31397 0.31444 0.32730 0.32911 0.34020 0.34403 0.34436 0.34439 0.34483 0.34577 0.34638 0.34686 0.34697 0.34732 0.34780 0.34808 0.34911 0.35087 0.35126 0.35247 0.35419 0.35551 0.35579 0.35774 0.35799 0.36183 0.36363 0.36414 0.40257 0.41187 0.42125 0.43104 0.43258 0.45020 0.46975 0.47511 0.47599 0.47962 0.49175 0.51045 0.54176 0.55933 0.64526 0.76431 0.98650 -2.38471057e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 D1 D2 D3 D4 D5 D6 D7 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1.89218 1.88963 1.91228 1.94309 1.92853 1.90520 1.90202 1.89160 1.89234 1.93435 1.90068 1.94738 1.88959 1.90078 1.88966 1.94689 1.92510 1.91817 1.89954 1.90724 1.86496 2.19176 2.05915 2.03223 1.95573 1.90652 1.90442 1.91348 1.91373 1.86785 2.11013 2.10929 2.06291 1.84128 2.12414 2.31748 1.94462 2.12952 2.20866 2.11868 2.08805 2.07646 2.11885 2.08798 2.07636 1.92605 2.12476 2.23237 2.07338 2.10574 2.10406 2.07323 2.10633 2.10362 2.08211 2.08174 2.11933 0.60930 -1.43637 2.69031 -0.76210 -2.85432 1.33923 -0.23479 1.80854 -2.21812 2.72517 -1.51469 0.74184 -0.18700 1.83337 -2.24571 3.11793 -1.14488 1.05921 -2.90390 0.24837 0.04046 -3.09046 1.10422 -2.04720 -1.78742 1.34434 -2.97139 0.19266 -0.03689 3.12716 2.95906 -0.15429 0.03234 -3.08101 -0.01352 3.09826 -0.01089 3.12887 -0.95851 -3.08206 1.18089 -2.90006 1.25957 -0.76067 1.12312 -1.00043 -3.02067 0.86036 -1.20548 2.94151 2.79032 0.72447 -1.41171 -1.26212 2.95522 0.81903 0.54849 2.58840 -1.54422 -1.48131 0.55860 2.70917 2.61999 -1.62328 0.52729 1.09981 -1.01631 -3.09582 3.00457 0.88846 -1.19106 -1.10544 3.06163 0.98211 0.85176 2.92860 -1.26972 -1.08178 0.99506 3.07992 3.04147 -1.16488 0.91998 3.09540 -1.07461 0.97722 -1.07237 1.04080 3.09263 0.96460 3.07777 -1.15358 3.13336 1.00944 -1.02704 1.00536 -1.11856 3.12815 -1.02531 3.13395 1.09747 -1.57534 1.52093 0.54458 -2.64233 2.59041 -0.59651 3.09889 -0.04549 0.00144 3.14025 -3.09900 0.04559 -0.00153 -3.14013 0.03001 -3.10962 -3.13762 0.00594 -0.00144 3.13783 -3.14026 -0.00099 0.00162 -3.13732 3.14023 0.00129 3.13971 0.00152 0.00043 -3.13776 -3.13979 -0.00160 -0.00085 3.13734 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.001481 0.000333 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.192371e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 7 9 15 7 8 15 15 18 19 19 22 10 11 9 12 13 26 27 14 28 29 30 31 32 33 34 35 36 37 38 16 39 40 17 41 42 20 21 22 43 44 23 45 24 46 47 25 48 25 49 1.7708 1.4279 1.4265 1.2247 1.5174 1.5046 1.3412 1.4492 1.3849 1.3707 1.314 1.3834 1.5399 1.522 1.5353 1.5347 1.5278 1.0891 1.0956 1.5309 1.09 1.0938 1.0912 1.091 1.0886 1.0894 1.0928 1.0933 1.0929 1.094 1.0896 1.5397 1.0944 1.0938 1.5097 1.0949 1.0952 1.3994 1.3996 1.3664 1.0774 1.078 1.3941 1.0853 1.3938 1.0853 1.0792 1.3905 1.0831 1.3907 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 24 107.6714 110.2241 128.8589 120.1137 124.4654 127.3403 106.9701 105.7141 101.2309 110.4379 106.3003 110.6245 113.8955 113.5265 99.6409 110.6917 112.3228 109.975 111.3421 112.2065 104.2502 108.1037 110.9711 112.4817 111.705 109.2028 113.766 108.37 108.7844 109.2087 109.6799 106.792 108.0757 110.3062 112.1067 108.4149 108.2693 109.5661 111.3315 110.4964 109.1582 108.9777 108.3825 108.4232 110.8302 108.9012 111.5748 108.2661 108.9071 108.2701 111.5479 110.3003 109.9027 108.835 109.2775 106.8542 125.5787 117.9807 116.438 112.0549 109.2352 109.1154 109.6339 109.6487 107.0203 120.9027 120.8525 118.1956 105.4976 121.7036 132.7826 111.4186 122.0119 126.547 121.3913 119.6367 118.9719 121.4009 119.6325 118.9665 110.3552 121.7398 127.9049 118.7964 120.6502 120.5533 118.7882 120.684 120.5277 119.2968 119.2753 121.4276 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 9 9 9 7 7 7 8 8 8 15 15 15 7 7 7 15 15 15 7 7 8 8 18 18 19 19 15 15 19 19 15 15 18 18 22 22 19 19 2 2 2 4 4 4 11 11 11 2 2 2 4 4 4 10 10 10 4 4 4 12 12 12 13 13 13 4 4 4 9 9 9 13 13 13 4 4 4 9 9 9 12 12 12 7 7 7 28 28 28 29 29 29 10 10 10 39 39 39 40 40 40 14 14 41 41 42 42 16 16 21 21 16 16 20 20 5 5 43 43 17 17 45 45 17 17 46 46 20 20 48 48 21 21 49 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 7 7 7 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 4 10 11 8 26 27 2 10 11 2 10 11 9 12 13 9 12 13 3 5 3 5 3 4 3 4 22 43 22 43 6 44 6 44 5 44 18 47 14 28 29 14 28 29 14 28 29 30 31 32 30 31 32 30 31 32 2 26 27 2 26 27 2 26 27 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 16 39 40 16 39 40 16 39 40 17 41 42 17 41 42 17 41 42 20 21 20 21 20 21 23 45 23 45 24 46 24 46 6 47 6 47 25 48 25 48 25 49 25 49 1 24 1 24 1 23 1 34.906 -82.3031 154.1375 -43.6695 -163.5443 76.7269 -13.44 103.6328 -127.0777 156.1277 -86.7995 42.4901 -10.7285 105.0287 -128.6851 178.6526 -65.5902 60.696 -166.3456 14.2621 2.3267 -177.0656 63.2331 -117.3266 -102.446 76.9943 -170.2518 11.0376 -2.1169 179.1724 169.5446 -8.8362 1.8556 -176.5252 -0.7755 177.5155 -0.6254 179.2709 -54.9153 -176.5853 67.6623 -166.1588 72.1713 -43.5811 64.3543 -57.3157 -173.0681 49.2995 -69.0655 168.5413 159.8787 41.5137 -80.8795 -72.3089 169.3261 46.9329 31.4372 148.3142 -88.4656 -84.8638 32.0132 155.2334 150.1229 -93.0001 30.2201 63.0196 -58.2251 -177.3716 172.1528 50.9082 -68.2383 -63.3314 175.424 56.2775 48.8045 167.7996 -72.7467 -61.9768 57.0184 176.4721 174.2677 -66.7372 52.7166 177.3621 -61.5628 55.9988 -61.4348 59.6403 177.202 55.2781 176.3532 -66.0852 179.5264 57.8354 -58.8467 57.6014 -64.0896 179.2283 -58.7478 179.5612 62.8791 -90.2964 87.1072 31.1657 -151.4307 148.3832 -34.2132 177.5537 -2.6058 0.0827 179.9233 -177.5603 2.612 -0.088 -179.9157 1.7221 -178.1661 -179.7725 0.3393 -0.0823 179.7847 -179.9239 -0.0568 0.0928 -179.755 179.9216 0.0738 179.8918 0.0868 0.0246 -179.7804 -179.8969 -0.0919 -0.049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0595838927 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 9.038421 0.000000 12.657259 4.433146 0.000000 10.543098 2.250326 2.266958 0.000000 11.146378 4.221218 2.270960 2.353850 0.000000 11.047250 5.918599 4.235254 4.352036 2.201141 0.000000 9.141500 1.406681 3.662138 1.496389 2.928967 4.514854 0.000000 11.078353 2.313117 2.801165 1.483180 3.736293 5.767938 2.447126 0.000000 9.861147 1.406215 4.218497 2.291899 4.607546 6.435245 2.273970 1.526761 0.000000 8.209751 2.414921 4.490086 2.500028 3.360838 4.296476 1.534192 3.416015 3.016195 0.000000 9.154477 2.346776 4.182355 2.526157 3.011380 4.381192 1.519800 3.606617 3.542612 2.542748 0.000000 12.078823 3.044351 3.059074 2.491130 4.402608 6.585456 3.390300 1.527626 2.501389 4.675363 4.082225 0.000000 11.839712 3.616564 3.023747 2.507337 4.340780 6.184272 3.634639 1.521162 2.505747 4.158183 4.934358 2.522527 0.000000 6.710732 2.937913 5.956850 3.865970 4.685579 5.307953 2.563437 4.608512 3.785886 1.523951 3.097883 5.758302 5.434948 0.000000 11.473025 3.531655 1.212261 1.336119 1.433143 3.572476 2.552944 2.443629 3.582202 3.346496 3.093168 3.071409 3.042225 4.790516 0.000000 6.021871 4.345626 6.938888 5.011679 5.553464 5.699652 3.911094 5.742878 4.947126 2.521693 4.503428 7.040831 6.282927 1.529987 5.805321 0.000000 4.520715 5.292700 8.337303 6.323434 6.892272 6.934577 5.073416 6.985768 6.004699 3.859703 5.441013 8.193664 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8.388940 7.007495 9.143277 8.144663 5.972099 6.956692 10.213885 9.917691 4.554040 9.148965 3.800095 2.423993 9.165444 8.208321 1.386951 2.771878 8.966756 0.000000 2.701884 6.815542 10.439815 8.290731 9.171189 9.345344 6.990853 8.687572 7.442665 5.974271 7.343444 9.792709 9.313934 4.540681 9.304544 3.800787 2.423917 9.938684 8.838318 2.771642 1.386969 9.996861 2.410927 0.000000 1.734401 7.499167 10.979757 8.888017 9.484283 9.425070 7.518386 9.460866 8.301169 6.512515 7.625574 10.526676 10.187302 5.032959 9.800220 4.287511 2.786320 10.098503 9.100036 2.389968 2.390219 10.022859 1.385598 1.385779 0.000000 10.206346 2.039318 4.960382 3.235776 5.573527 7.474533 3.210468 2.189067 1.089998 4.021614 4.277582 2.593921 3.036860 4.579804 4.469293 5.749940 6.654350 6.539698 6.305835 7.733366 6.715040 7.595289 8.712412 7.813689 8.736609 0.000000 9.452143 2.080552 4.699221 2.791275 4.947033 6.546458 2.695271 2.183966 1.097480 2.849190 4.130890 3.429890 2.579657 3.539164 4.030338 4.422703 5.506829 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2.575558 3.401667 2.179196 4.341299 4.438760 2.747740 1.088638 4.919711 5.492504 3.368364 3.190720 4.574156 5.567725 2.762657 3.028236 5.817604 6.594205 3.227080 6.989279 7.654017 7.809090 5.267080 4.874500 2.514559 3.735235 1.766552 1.780737 0.000000 12.970895 3.941631 2.453079 2.789143 4.187817 6.396842 3.983123 2.181379 3.470206 5.235903 4.545672 1.089380 2.834425 6.460396 2.853540 7.700058 8.936882 4.761464 5.379573 9.809589 9.417083 6.077943 10.994193 10.641765 11.357131 3.671567 4.315694 5.618401 5.189303 5.351957 3.976230 5.151891 0.000000 11.748095 2.772757 3.603779 2.740270 4.524763 6.680271 3.262436 2.173493 2.688831 4.701502 3.639221 1.092814 3.486944 5.604886 3.391455 7.006737 8.046618 5.043209 5.703955 8.877013 8.432520 6.332357 9.941396 9.542452 10.228220 2.670419 3.758973 5.301300 4.861979 4.169290 3.023389 4.515751 1.776312 0.000000 12.528453 3.657057 3.943621 3.439974 5.457048 7.646067 4.282211 2.156864 2.809012 5.442686 5.093609 1.093343 2.747863 6.424919 4.075225 7.647124 8.744624 6.205561 6.514858 9.761190 8.963600 7.480372 10.842241 10.122624 10.989121 2.512139 3.644329 6.113389 5.239590 5.641088 4.661693 5.931593 1.770134 1.773372 0.000000 11.245862 3.819410 3.429104 2.701357 4.332689 5.934691 3.631885 2.171641 2.800406 3.685136 5.056427 3.490390 1.092929 4.937583 3.242649 5.532499 6.902180 5.646335 4.622640 8.032504 7.276045 6.458783 9.288267 8.635536 9.535817 3.540445 2.473541 4.100129 2.871434 5.752202 5.332249 5.457762 3.801902 4.321982 3.775683 0.000000 12.065533 4.071768 4.009189 3.441568 5.445586 7.342364 4.402940 2.147915 2.731801 4.876317 5.738698 2.826778 1.093952 5.968618 4.097698 6.761367 7.990043 6.602696 6.048724 9.178790 8.156199 7.632121 10.340162 9.434606 10.435810 2.919330 2.735337 5.496411 4.184155 6.351507 5.758875 6.377502 3.264051 3.785523 2.591791 1.772205 0.000000 12.745055 4.464112 2.505362 2.894279 4.284750 6.171122 4.273635 2.178438 3.485765 4.830046 5.425716 2.755674 1.089634 6.207614 2.949316 7.024804 8.411202 5.372659 4.939795 9.454512 8.850783 6.389468 10.726746 10.193002 11.041019 4.001239 3.671348 5.129054 4.285740 6.276139 5.355597 5.836436 2.612334 3.786025 3.012868 1.775831 1.769580 0.000000 6.577395 3.308907 6.325288 4.282625 4.835298 5.263950 2.840553 5.168097 4.413421 2.168853 2.833253 6.169184 6.139265 1.094425 5.112642 2.157930 2.743895 5.492438 4.726735 3.140651 3.714570 5.690189 4.286215 4.727025 4.943815 5.155342 4.336489 2.488855 3.068854 2.352922 3.881206 2.927660 6.806061 5.832755 6.903175 5.783794 6.772011 6.882958 0.000000 6.598893 2.589219 6.353537 4.106305 5.436319 6.323573 2.791495 4.490396 3.349229 2.163358 3.468981 5.578432 5.340301 1.093816 5.249191 2.163171 2.759449 6.349704 5.478202 3.768168 3.113855 6.800140 4.775960 4.273304 4.964744 3.940941 3.054236 3.057470 2.533743 3.063721 4.361375 3.981738 6.404811 5.361633 6.082883 4.990406 5.737307 6.265432 1.757374 0.000000 6.535767 4.939259 6.923798 5.200271 5.376160 5.161295 4.213765 6.097859 5.531207 2.755716 4.703742 7.438306 6.528640 2.163453 5.801391 1.094931 2.142160 6.271708 4.656769 2.669600 3.379284 6.119164 4.045499 4.549784 4.793602 6.434569 5.010549 2.548004 3.037409 4.637045 5.783271 4.462441 7.965005 7.431259 8.136083 5.789073 7.200438 7.213970 2.507078 3.063374 0.000000 6.536669 4.494259 6.966241 5.069553 5.938058 6.253383 4.190167 5.547356 4.733397 2.761995 5.118780 6.967206 5.798217 2.162122 5.937744 1.095213 2.142558 7.048813 5.434371 3.370067 2.682455 7.176928 4.543367 4.054314 4.794507 5.514888 3.960925 3.118856 2.509582 5.037652 6.123375 5.223186 7.637881 7.076479 7.462799 5.012202 6.249852 6.643398 3.059027 2.503627 1.760792 0.000000 12.506618 5.225244 3.107230 3.704073 2.155654 3.318417 4.180745 4.885029 5.826753 5.105239 3.531670 4.856856 5.757657 6.229899 2.792365 7.347710 8.537971 1.077350 3.238820 8.835484 9.558999 2.242220 10.055937 10.703313 10.910626 6.556335 6.480718 4.705364 5.705191 4.489450 3.074846 3.127080 4.403853 4.658967 5.925777 6.034248 6.728000 5.515438 6.005030 6.781419 7.090767 7.772619 0.000000 10.574531 4.889256 3.606366 3.264941 2.146476 2.139074 3.568197 4.504443 5.098599 3.052233 4.114930 5.644685 4.620803 4.326840 2.835562 4.653591 6.098869 3.242288 1.077956 6.629453 7.162695 3.203060 8.020076 8.470334 8.827093 6.177015 4.980840 2.198907 3.132149 4.943681 4.709081 3.599300 5.606098 5.956422 6.543404 4.061516 5.662216 4.683557 4.646339 5.179435 4.123837 4.734195 4.217420 0.000000 4.876370 6.289990 8.815598 7.004565 6.993624 6.488070 5.723483 7.967843 7.222654 4.601871 5.651516 9.115557 8.672898 3.458814 7.615563 2.734593 2.153596 7.538355 6.358011 1.085264 3.388890 7.215272 2.141710 3.872563 3.377247 7.978702 6.868188 4.437067 5.199860 5.181427 6.705093 5.338895 9.695192 8.854232 9.842697 8.060935 9.316156 9.388178 3.043182 4.110051 2.468349 3.694349 8.258056 6.119309 0.000000 4.876020 5.340328 8.860667 6.719943 7.993464 8.501081 5.623196 6.866418 5.611722 4.574762 6.404728 8.094317 7.266472 3.408239 7.829199 2.733755 2.153832 9.020566 7.702332 3.388890 1.085336 9.265011 3.872438 2.141479 3.377204 5.999589 4.871554 5.229493 4.439236 5.947404 7.332549 6.762163 8.972714 8.040384 8.377950 6.654562 7.423781 8.269649 4.036198 2.974166 3.709782 2.492057 9.590357 7.112334 4.291521 0.000000 12.363743 6.936750 5.100435 5.503595 3.245824 2.156258 5.612902 6.936363 7.684999 5.881235 4.874472 7.314062 7.612673 6.777174 4.606812 7.473811 8.560624 2.200853 3.175954 8.516067 9.821269 1.079223 9.712033 10.885497 10.817789 8.589734 8.066591 5.045236 6.568282 5.625938 4.932213 3.923967 6.950763 7.168478 8.400430 7.535637 8.680781 7.413339 6.385275 7.637765 6.850592 8.043875 2.761872 4.191546 7.676403 10.084281 0.000000 2.873366 8.036176 11.114311 9.161661 9.348963 8.891493 7.765449 9.975002 9.001057 6.770654 7.601800 11.041497 10.747503 5.390969 9.899948 4.687882 3.417219 9.821912 8.799806 2.157765 3.870204 9.519542 1.083071 3.405887 2.153492 9.573235 8.636716 6.793197 7.324170 6.889676 8.584872 7.428240 11.731988 10.670427 11.673180 10.171262 11.262828 11.557625 4.936575 5.667565 4.743061 5.483656 10.448676 8.579907 2.471963 4.955493 9.887108 0.000000 2.872617 7.316030 11.150509 8.945971 10.120194 10.453957 7.692115 9.118289 7.766432 6.752566 8.178600 10.213729 9.646888 5.358961 10.065835 4.687622 3.417568 11.002740 9.817006 3.870411 2.157897 11.156266 3.405691 1.083082 2.153422 7.996589 7.149907 7.336486 6.804726 7.484126 9.084601 8.510908 11.141833 10.004789 10.466199 9.095707 9.753445 10.667891 5.604903 4.905683 5.493669 4.756328 11.532593 9.315556 4.955626 2.472209 11.857288 4.298327 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3811099 0.0801817 0.0707471 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 713 713 713 713 713 MxSgAt= 49 MxSgA2= 49. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2314.5271577496 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 -0.0590528279 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 2319.6852892282 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 -0.0595514611 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 2316.4697063277 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 -0.0593509955 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 2316.4671737846 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 -0.0592904892 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 2316.9665379278 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 -0.0593245268 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 2317.0648195532 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 -0.0593389083 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 2317.1249992312 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 -0.0593521491 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 2317.1325663615 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 -0.0593626133 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 2317.1350597999 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 -0.0593686428 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 2317.1832073018 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 -0.0593745293 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 2317.2025880924 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 -0.0593767254 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 2317.2059626846 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 -0.0593775614 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 2317.2184340968 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 -0.0593788344 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= 1.34D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 6.96D-07 NBFU= 701 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 713 713 713 713 713 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.04287259706 -1513.30737080670 -0.264498209645 -1513.68903795626 -0.381667149557 -1513.29269366274 0.396344293515 -1513.73979728949 -0.447103626743 -1513.77556431642 -0.035767026932 -1513.77600112825 -0.000436811830 -1513.77601242586 -0.000011297612 -1513.77601581059 -0.000003384727 -1513.77601595720 -0.000000146610 -1513.77601597160 -0.000000014401 -1513.77601597301 -0.000000001414 -1513.77601597328 -0.000000000269 -1513.77601597310 0.000000000186 -1513.77601597320 -0.000000000107 -1513.77601597329 -0.000000000087 -1513.77601597 16 1.508736641036e+03 -8.210921081533e+03 2.855146314048e+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. -6.00906840e-02 -1.98548216e+00 1.84542648e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012052405 0.007930622 0.005826261 -0.003749204 0.009822428 0.011439127 0.018377791 -0.005235682 -0.005306419 0.001733294 -0.004004711 -0.001951444 0.000273618 0.002078688 0.000726399 -0.011830634 -0.008689304 -0.005199157 -0.010201774 -0.007939293 0.001704240 0.004966223 0.005203969 -0.002662288 0.005816773 0.010230225 -0.007108999 -0.002100739 -0.001806823 -0.004484818 -0.001596338 -0.002527961 0.005687784 0.004226713 -0.000479152 0.004066955 0.001696769 -0.000278729 -0.005211568 0.000402807 0.000804684 0.002718098 -0.007505705 0.004635563 0.002876178 -0.000575381 -0.001074740 -0.002996626 0.001194913 -0.001290710 -0.001900489 0.004610584 -0.003277389 0.009283270 -0.001311363 0.010288381 -0.013154498 -0.000105057 -0.004775083 0.000697321 0.003184535 0.002676148 -0.002322089 -0.001130020 -0.010133775 0.008744680 -0.003248001 -0.003219748 0.002396374 0.000530221 0.005065923 -0.000954743 0.006170733 -0.003980884 -0.002892561 -0.000136012 -0.000526511 0.001084126 -0.001022344 -0.001247113 0.000322075 0.000909217 -0.000645668 0.000955535 0.001413206 0.000630008 0.000839296 -0.000178011 0.002297471 -0.000825825 0.001865032 0.000313426 -0.001091309 -0.000011558 -0.000994856 -0.001890093 -0.000342497 -0.002096441 -0.000991278 -0.001864323 0.000109487 0.000802104 0.000449699 0.001602149 -0.001080580 -0.001735695 -0.000436052 -0.000250969 0.000783687 0.001762121 0.000526180 0.000459805 -0.002018044 0.000906558 -0.000238562 -0.000412010 0.000524382 0.000993856 0.000844472 0.000185132 -0.000360896 -0.001341051 0.000106994 0.000646397 0.000998309 -0.000981608 0.000538648 0.000762400 -0.000349388 0.000563293 0.000649855 0.000711151 0.000283079 -0.001222516 -0.000020069 0.001035625 0.000329686 -0.000628108 -0.000151228 -0.000461226 0.000353254 -0.001090732 -0.000031542 0.000637888 -0.000588037 0.001111001 0.000133564 0.018377791 0.004219702 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1513.77962810974 -1513.77963410507 -0.000005995329 -1513.77963415149 -0.000000046416 -1513.77963416526 -0.000000013766 -1513.77963416782 -0.000000002568 -1513.77963416855 -0.000000000730 -1513.77963416848 0.000000000070 -1513.77963416822 0.000000000265 -1513.77963416828 -0.000000000063 -1513.77963417 9 1.508074957776e+03 -8.178195935814e+03 2.839185385960e+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) PT176928.500S Mon Dec 6 07:09:21 2021 -1.36906059e-02 -1.97722282e+00 1.45549600e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1513.7796342 2.628E-9 4.348E-6 -7.5218201,-6.386835,13.9086551,21.464931,4.9267358,-15.7210316 C01 [X(C19H24Cl1N3O2)] 1.0093922 1.7064317 0.0006199 -0.000009017 0.000000178 0.000003005 -0.000000222 -0.000008412 -0.000005116 0.000000680 0.000003329 -0.000010564 -0.000008962 -0.000003392 0.000014671 -0.000001150 -0.000008179 -0.000010062 0.000001699 -0.000002008 -0.000003712 0.000010674 0.000008140 -0.000005065 0.000004680 0.000004352 0.000000538 -0.000005832 -0.000006497 0.000007171 0.000005683 -0.000001798 0.000009495 -0.000001805 0.000001942 -0.000007320 -0.000006119 0.000002530 -0.000005558 -0.000001752 0.000000912 0.000005752 -0.000006245 0.000002048 -0.000004070 0.000009660 0.000004798 0.000007638 0.000004266 0.000000693 0.000001985 -0.000002401 -0.000000736 -0.000000306 -0.000001050 0.000008840 0.000007274 0.000002793 0.000008917 -0.000000309 -0.000001008 -0.000003308 0.000001468 0.000001090 -0.000004072 -0.000002762 0.000004949 -0.000006822 -0.000006835 -0.000002850 -0.000002706 -0.000000101 -0.000007643 -0.000000400 0.000003535 0.000008240 -0.000009039 -0.000005361 -0.000002296 0.000004405 0.000001359 -0.000000853 0.000005362 0.000000714 0.000001607 0.000001907 -0.000000773 -0.000000668 -0.000000087 -0.000004097 -0.000003077 -0.000002863 0.000000901 0.000000438 -0.000000343 0.000001354 0.000000561 0.000001086 0.000001632 0.000002257 0.000002672 0.000002738 0.000000707 0.000000261 0.000003826 -0.000000024 0.000003578 0.000004644 0.000000941 0.000004931 0.000000002 0.000001708 0.000003718 0.000001438 0.000001946 0.000004398 0.000001056 -0.000001274 -0.000003914 -0.000001855 -0.000000974 -0.000000963 0.000003322 0.000000511 -0.000001358 -0.000003746 -0.000000204 0.000000928 0.000000035 0.000000309 -0.000000097 -0.000000741 0.000001143 0.000000258 -0.000001172 0.000000674 -0.000003022 -0.000002610 -0.000001997 -0.000001214 0.000001008 0.000003830 -0.000000807 -0.000003270 -0.000001107 -0.000004880 -0.000002155 -0.000002515 -0.000003268 0.000000999 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-CIBELES2-323 PAULAPLA Optimization oxpoconazole CONF255 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 CONF255 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/CONF255/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 1.4279 1.4265 1.2247 1.5174 1.5046 1.3412 1.4492 1.3849 1.3707 1.314 1.3834 1.5399 1.522 1.5353 1.5347 1.5278 1.0891 1.0956 1.5309 1.09 1.0938 1.0912 1.091 1.0886 1.0894 1.0928 1.0933 1.0929 1.094 1.0896 1.5397 1.0944 1.0938 1.5097 1.0949 1.0952 1.3994 1.3996 1.3664 1.0774 1.078 1.3941 1.0853 1.3938 1.0853 1.0792 1.3905 1.0831 1.3907 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 24 107.6714 110.2241 128.8589 120.1137 124.4654 127.3403 106.9701 105.7141 101.2309 110.4379 106.3003 110.6245 113.8955 113.5265 99.6409 110.6917 112.3228 109.975 111.3421 112.2065 104.2502 108.1037 110.9711 112.4817 111.705 109.2028 113.766 108.37 108.7844 109.2087 109.6799 106.792 108.0757 110.3062 112.1067 108.4149 108.2693 109.5661 111.3315 110.4964 109.1582 108.9777 108.3825 108.4232 110.8302 108.9012 111.5748 108.2661 108.9071 108.2701 111.5479 110.3003 109.9027 108.835 109.2775 106.8542 125.5787 117.9807 116.438 112.0549 109.2352 109.1154 109.6339 109.6487 107.0203 120.9027 120.8525 118.1956 105.4976 121.7036 132.7826 111.4186 122.0119 126.547 121.3913 119.6367 118.9719 121.4009 119.6325 118.9665 110.3552 121.7398 127.9049 118.7964 120.6502 120.5533 118.7882 120.684 120.5277 119.2968 119.2753 121.4276 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 9 9 9 7 7 7 8 8 8 15 15 15 7 7 7 15 15 15 7 7 8 8 18 18 19 19 15 15 19 19 15 15 18 18 22 22 19 19 2 2 2 4 4 4 11 11 11 2 2 2 4 4 4 10 10 10 4 4 4 12 12 12 13 13 13 4 4 4 9 9 9 13 13 13 4 4 4 9 9 9 12 12 12 7 7 7 28 28 28 29 29 29 10 10 10 39 39 39 40 40 40 14 14 41 41 42 42 16 16 21 21 16 16 20 20 5 5 43 43 17 17 45 45 17 17 46 46 20 20 48 48 21 21 49 49 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 7 7 7 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 4 10 11 8 26 27 2 10 11 2 10 11 9 12 13 9 12 13 3 5 3 5 3 4 3 4 22 43 22 43 6 44 6 44 5 44 18 47 14 28 29 14 28 29 14 28 29 30 31 32 30 31 32 30 31 32 2 26 27 2 26 27 2 26 27 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 16 39 40 16 39 40 16 39 40 17 41 42 17 41 42 17 41 42 20 21 20 21 20 21 23 45 23 45 24 46 24 46 6 47 6 47 25 48 25 48 25 49 25 49 1 24 1 24 1 23 1 23 34.906 -82.3031 154.1375 -43.6695 -163.5443 76.7269 -13.44 103.6328 -127.0777 156.1277 -86.7995 42.4901 -10.7285 105.0287 -128.6851 178.6526 -65.5902 60.696 -166.3456 14.2621 2.3267 -177.0656 63.2331 -117.3266 -102.446 76.9943 -170.2518 11.0376 -2.1169 179.1724 169.5446 -8.8362 1.8556 -176.5252 -0.7755 177.5155 -0.6254 179.2709 -54.9153 -176.5853 67.6623 -166.1588 72.1713 -43.5811 64.3543 -57.3157 -173.0681 49.2995 -69.0655 168.5413 159.8787 41.5137 -80.8795 -72.3089 169.3261 46.9329 31.4372 148.3142 -88.4656 -84.8638 32.0132 155.2334 150.1229 -93.0001 30.2201 63.0196 -58.2251 -177.3716 172.1528 50.9082 -68.2383 -63.3314 175.424 56.2775 48.8045 167.7996 -72.7467 -61.9768 57.0184 176.4721 174.2677 -66.7372 52.7166 177.3621 -61.5628 55.9988 -61.4348 59.6403 177.202 55.2781 176.3532 -66.0852 179.5264 57.8354 -58.8467 57.6014 -64.0896 179.2283 -58.7478 179.5612 62.8791 -90.2964 87.1072 31.1657 -151.4307 148.3832 -34.2132 177.5537 -2.6058 0.0827 179.9233 -177.5603 2.612 -0.088 -179.9157 1.7221 -178.1661 -179.7725 0.3393 -0.0823 179.7847 -179.9239 -0.0568 0.0928 -179.755 179.9216 0.0738 179.8918 0.0868 0.0246 -179.7804 -179.8969 -0.0919 -0.049 179.7561 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00098 0.00171 0.00205 0.00228 0.00310 0.00326 0.00355 0.00429 0.00597 0.00710 0.01171 0.01340 0.01489 0.01570 0.01718 0.01729 0.02011 0.02020 0.02233 0.02508 0.02566 0.02624 0.02868 0.02904 0.03001 0.03696 0.03780 0.03876 0.03912 0.03992 0.04338 0.04377 0.04383 0.04465 0.04485 0.04524 0.04615 0.04627 0.04650 0.04690 0.04938 0.05337 0.05627 0.06076 0.06342 0.06658 0.06991 0.07422 0.07801 0.07958 0.09072 0.09470 0.10038 0.10065 0.10309 0.10598 0.11230 0.11518 0.11579 0.11862 0.12082 0.12141 0.12307 0.12416 0.12472 0.12580 0.12976 0.13648 0.14244 0.14655 0.14841 0.14911 0.15056 0.15226 0.15540 0.16940 0.17236 0.17919 0.18423 0.18671 0.18932 0.19335 0.19974 0.20219 0.20654 0.21987 0.22744 0.23429 0.23971 0.24295 0.24795 0.24959 0.26272 0.27263 0.27545 0.27677 0.28264 0.29272 0.29593 0.30477 0.31306 0.32177 0.32545 0.32558 0.32802 0.32985 0.33278 0.33318 0.33443 0.33452 0.33667 0.33752 0.33807 0.34006 0.34173 0.34432 0.34631 0.34688 0.34741 0.34777 0.35244 0.35291 0.35495 0.35543 0.35929 0.36090 0.36961 0.37251 0.37473 0.40017 0.41014 0.41685 0.43117 0.46093 0.46129 0.46200 0.50171 0.51235 0.57048 0.75664 0.77495 Angle between quadratic step and forces= 72.93 degrees. 1 2 0.00078269 0.00000039 0.00000023 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 3.34625 2.69830 2.69571 2.31430 2.86744 2.84325 2.53449 2.73852 2.61709 2.59028 2.48316 2.61430 2.90993 2.87625 2.90137 2.90018 2.88703 2.05814 2.07038 2.89295 2.05983 2.06698 2.06211 2.06176 2.05723 2.05863 2.06512 2.06612 2.06534 2.06727 2.05911 2.90970 2.06816 2.06701 2.85288 2.06912 2.06965 2.64441 2.64488 2.58216 2.03590 2.03704 2.63442 2.05085 2.63393 2.05099 2.03944 2.62760 2.04671 2.62800 2.04673 1.87922 1.92377 2.24901 2.09638 2.17233 2.22251 1.86698 1.84506 1.76681 1.92751 1.85529 1.93076 1.98785 1.98141 1.73906 1.93193 1.96040 1.91943 1.94329 1.95837 1.81951 1.88677 1.93681 1.96318 1.94962 1.90595 1.98559 1.89141 1.89865 1.90605 1.91428 1.86387 1.88628 1.92521 1.95663 1.89220 1.88966 1.91229 1.94310 1.92853 1.90517 1.90202 1.89163 1.89234 1.93435 1.90068 1.94735 1.88960 1.90079 1.88967 1.94688 1.92510 1.91816 1.89953 1.90725 1.86496 2.19176 2.05915 2.03223 1.95573 1.90651 1.90442 1.91347 1.91373 1.86786 2.11015 2.10927 2.06290 1.84128 2.12413 2.31749 1.94462 2.12951 2.20866 2.11868 2.08805 2.07645 2.11884 2.08798 2.07636 1.92606 2.12476 2.23236 2.07339 2.10574 2.10405 2.07324 2.10633 2.10361 2.08212 2.08175 2.11931 0.60922 -1.43646 2.69021 -0.76218 -2.85439 1.33914 -0.23457 1.80873 -2.21792 2.72494 -1.51494 0.74159 -0.18725 1.83310 -2.24598 3.11808 -1.14477 1.05934 -2.90328 0.24892 0.04061 -3.09038 1.10363 -2.04774 -1.78802 1.34380 -2.97145 0.19264 -0.03695 3.12715 2.95911 -0.15422 0.03239 -3.08095 -0.01353 3.09823 -0.01092 3.12887 -0.95845 -3.08199 1.18093 -2.90002 1.25963 -0.76063 1.12319 -1.00035 -3.02061 0.86044 -1.20542 2.94160 2.79041 0.72455 -1.41161 -1.26203 2.95530 0.81913 0.54868 2.58857 -1.54402 -1.48115 0.55874 2.70933 2.62014 -1.62316 0.52744 1.09990 -1.01622 -3.09572 3.00463 0.88852 -1.19098 -1.10534 3.06173 0.98223 0.85180 2.92866 -1.26967 -1.08170 0.99516 3.08002 3.04155 -1.16478 0.92008 3.09555 -1.07447 0.97736 -1.07224 1.04092 3.09276 0.96478 3.07794 -1.15340 3.13333 1.00942 -1.02707 1.00533 -1.11857 3.12812 -1.02534 3.13393 1.09745 -1.57597 1.52031 0.54394 -2.64297 2.58978 -0.59713 3.09890 -0.04548 0.00144 3.14025 -3.09901 0.04559 -0.00154 -3.14012 0.03006 -3.10958 -3.13762 0.00592 -0.00144 3.13784 -3.14026 -0.00099 0.00162 -3.13732 3.14022 0.00129 3.13970 0.00151 0.00043 -3.13776 -3.13979 -0.00160 -0.00085 3.13734 0.00001 -0.00001 -0.00001 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 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00004 -0.00003 -0.00000 -0.00009 0.00003 -0.00003 0.00007 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00003 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00002 -0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00000 0.00000 0.00001 -0.00000 -0.00003 -0.00000 0.00002 0.00001 0.00010 0.00001 0.00003 -0.00005 0.00001 -0.00000 -0.00000 0.00005 -0.00004 -0.00007 0.00009 -0.00003 0.00003 -0.00007 0.00005 0.00006 -0.00005 -0.00002 0.00005 0.00000 0.00000 0.00000 -0.00000 -0.00005 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00004 -0.00002 0.00001 0.00003 -0.00000 -0.00003 0.00001 0.00000 0.00002 0.00003 -0.00002 -0.00001 -0.00002 0.00002 -0.00002 0.00002 -0.00002 0.00001 -0.00002 0.00003 -0.00004 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00003 0.00000 0.00002 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-0.00072 -0.00073 -0.00074 -0.00076 -0.00007 -0.00007 -0.00008 -0.00004 -0.00004 -0.00005 -0.00004 -0.00004 -0.00006 0.00189 0.00184 0.00188 0.00184 0.00188 0.00184 -0.00006 -0.00007 -0.00002 -0.00003 0.00006 0.00005 0.00002 0.00000 -0.00010 -0.00005 -0.00002 0.00003 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00003 0.00002 0.00003 0.00002 -0.00003 -0.00002 -0.00002 -0.00001 0.00005 -0.00004 -0.00003 -0.00000 -0.00009 0.00003 -0.00003 0.00007 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00003 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00002 -0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00000 0.00000 0.00001 -0.00000 -0.00003 -0.00000 0.00002 0.00001 0.00010 0.00001 0.00003 -0.00005 0.00001 -0.00000 -0.00000 0.00005 -0.00004 -0.00007 0.00009 -0.00003 0.00003 -0.00007 0.00005 0.00006 -0.00005 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2.06728 2.05910 2.90969 2.06817 2.06702 2.85289 2.06913 2.06964 2.64443 2.64486 2.58217 2.03590 2.03704 2.63441 2.05085 2.63396 2.05099 2.03944 2.62761 2.04671 2.62797 2.04673 1.87924 1.92379 2.24912 2.09639 2.17236 2.22246 1.86699 1.84506 1.76681 1.92755 1.85525 1.93069 1.98795 1.98138 1.73909 1.93186 1.96045 1.91949 1.94324 1.95836 1.81956 1.88677 1.93681 1.96318 1.94962 1.90589 1.98561 1.89141 1.89866 1.90605 1.91429 1.86383 1.88626 1.92522 1.95666 1.89219 1.88962 1.91229 1.94310 1.92855 1.90520 1.90200 1.89162 1.89233 1.93437 1.90067 1.94737 1.88958 1.90080 1.88965 1.94691 1.92506 1.91817 1.89953 1.90725 1.86496 2.19176 2.05915 2.03223 1.95570 1.90652 1.90445 1.91349 1.91372 1.86786 2.11011 2.10931 2.06291 1.84128 2.12415 2.31748 1.94462 2.12953 2.20865 2.11867 2.08805 2.07646 2.11884 2.08798 2.07636 1.92606 2.12477 2.23235 2.07338 2.10575 2.10405 2.07324 2.10633 2.10362 2.08211 2.08174 2.11933 0.60937 -1.43625 2.69045 -0.76203 -2.85427 1.33932 -0.23496 1.80837 -2.21831 2.72537 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0.00153 0.00046 -3.13774 -3.13982 -0.00162 -0.00087 3.13733 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.003276 0.000783 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.018778e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2317.2184340968 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 -0.0593788344 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 9.057886 0.000000 12.766169 4.472475 0.000000 10.610639 2.277114 2.282529 0.000000 11.327860 4.256641 2.294609 2.372669 0.000000 11.243561 5.937568 4.298533 4.379184 2.218343 0.000000 9.202577 1.427876 3.702710 1.517385 2.956730 4.513676 0.000000 11.081305 2.338900 2.825550 1.504581 3.776976 5.827209 2.478845 0.000000 9.829285 1.426510 4.253543 2.322664 4.659770 6.496307 2.304427 1.535339 0.000000 8.273823 2.438360 4.523253 2.513909 3.428307 4.354064 1.539870 3.418382 3.026135 0.000000 9.272878 2.361233 4.235339 2.547573 3.011029 4.310191 1.522047 3.652762 3.576369 2.561046 0.000000 12.114050 3.073560 3.057497 2.500175 4.410841 6.610502 3.429405 1.534707 2.514451 4.693202 4.144838 0.000000 11.792203 3.648860 3.035092 2.518717 4.377433 6.259008 3.653640 1.527751 2.529544 4.132654 4.966623 2.541979 0.000000 6.766988 2.940999 6.001888 3.884164 4.772764 5.382873 2.571935 4.598742 3.764317 1.530883 3.140034 5.774356 5.392697 0.000000 11.586084 3.561017 1.224676 1.341193 1.449160 3.611977 2.579714 2.467271 3.616035 3.378902 3.120387 3.070443 3.056718 4.835283 0.000000 6.072547 4.354913 6.989480 5.035772 5.676118 5.846643 3.930819 5.722810 4.916851 2.538878 4.560842 7.046851 6.215576 1.539747 5.863592 0.000000 4.563618 5.296388 8.400463 6.354883 7.028900 7.092232 5.100088 6.964612 5.962717 3.884932 5.515966 8.202534 7.542011 2.528962 7.248132 1.509680 0.000000 11.961036 5.114530 3.040236 3.466117 1.384906 2.257442 3.875741 4.820598 5.705429 4.507590 3.384870 5.122912 5.563464 5.670434 2.507893 6.635767 7.874800 0.000000 10.916974 4.917630 3.319221 3.212781 1.370716 1.314034 3.519144 4.611172 5.311151 3.373004 3.693588 5.521894 4.969965 4.625240 2.527569 5.181024 6.556706 2.214714 0.000000 4.028212 6.190014 9.141646 7.177777 7.504259 7.247107 5.851690 7.965466 7.044645 4.716092 5.941835 9.131433 8.646933 3.372329 7.946793 2.531268 1.399361 8.159745 6.955310 0.000000 4.027860 5.668839 9.166080 7.023918 8.043691 8.331127 5.797079 7.369263 6.169059 4.701386 6.355137 8.576035 7.888307 3.343446 8.062215 2.530852 1.399609 8.962029 7.678250 2.401643 0.000000 11.875112 6.029059 4.156902 4.484934 2.190053 1.383429 4.676280 5.924800 6.694127 4.937135 4.126990 6.401108 6.559052 5.958316 3.587164 6.686775 7.870568 1.366418 2.150640 7.976217 9.084359 0.000000 2.734709 7.242359 10.459752 8.437903 8.831182 8.561560 7.055558 9.154178 8.120878 6.012962 7.061362 10.262451 9.876541 4.584832 9.258037 3.819594 2.435968 9.427793 8.319238 1.394076 2.787139 9.235326 0.000000 2.734588 6.797654 10.481155 8.305950 9.298268 9.505435 7.009757 8.634949 7.366232 6.001176 7.415842 9.766385 9.212669 4.563315 9.358123 3.819190 2.436073 10.136781 8.938213 2.787336 1.393818 10.216799 2.425675 0.000000 1.770759 7.492134 11.052570 8.922491 9.630276 9.588044 7.547187 9.434459 8.243896 6.541960 7.711242 10.533157 10.110179 5.054982 9.878072 4.301861 2.792862 10.327343 9.201386 2.396727 2.396584 10.265398 1.390465 1.390676 0.000000 10.152246 2.046135 4.984773 3.257325 5.609487 7.520347 3.233716 2.195972 1.089123 4.032656 4.302865 2.600495 3.078415 4.558136 4.491077 5.717616 6.604255 6.564610 6.353223 7.706493 6.626369 7.626987 8.674060 7.720207 8.662343 0.000000 9.364886 2.086616 4.742047 2.821811 5.013005 6.630270 2.707440 2.191298 1.095598 2.836395 4.142400 3.443575 2.605842 3.475292 4.071906 4.346553 5.411686 6.197587 5.405100 6.611982 5.531860 7.042696 7.696762 6.781608 7.751118 1.780862 0.000000 8.608972 3.361183 4.431233 2.834334 2.902699 3.377861 2.148786 4.025807 3.953660 1.090013 2.768268 5.261966 4.618388 2.151687 3.275848 2.779914 4.174133 3.935007 2.506795 4.783748 5.212664 4.120370 6.147601 6.490110 6.867770 5.000247 3.796057 0.000000 8.614192 2.743127 4.502432 2.616628 3.839530 4.851803 2.156922 3.169757 2.788055 1.093798 3.483843 4.627498 3.513017 2.160510 3.520054 2.739791 4.155629 5.090354 3.720101 5.192651 4.781371 5.561974 6.479903 6.151742 6.867516 3.810028 2.268261 1.753112 0.000000 8.447168 2.492798 5.289787 3.439538 4.062735 5.126337 2.130271 4.336289 3.891138 2.882092 1.091224 4.804137 5.692845 2.896858 4.176255 4.356947 5.044377 4.373080 4.600824 5.381496 5.807854 4.980387 6.369546 6.737122 6.969598 4.474378 4.402451 3.246328 3.862673 0.000000 10.197627 2.686959 3.986279 2.678172 3.152503 4.724162 2.158603 3.611903 3.772212 3.493809 1.091035 3.687615 5.023178 4.168469 3.073126 5.621222 6.564274 3.267048 4.148206 6.991770 7.335837 4.250682 8.066848 8.369682 8.682827 4.337883 4.557351 3.711988 4.287419 1.770116 0.000000 9.386186 3.323480 4.328941 2.997069 2.575558 3.401667 2.179196 4.341299 4.438760 2.747740 1.088638 4.919711 5.492504 3.368364 3.190720 4.574156 5.567725 2.762657 3.028236 5.817604 6.594205 3.227080 6.989279 7.654017 7.809090 5.267080 4.874500 2.514559 3.735235 1.766552 1.780737 0.000000 12.970895 3.941631 2.453079 2.789143 4.187817 6.396842 3.983123 2.181379 3.470206 5.235903 4.545672 1.089380 2.834425 6.460396 2.853540 7.700058 8.936882 4.761464 5.379573 9.809589 9.417083 6.077943 10.994193 10.641765 11.357131 3.671567 4.315694 5.618401 5.189303 5.351957 3.976230 5.151891 0.000000 11.748095 2.772757 3.603779 2.740270 4.524763 6.680271 3.262436 2.173493 2.688831 4.701502 3.639221 1.092814 3.486944 5.604886 3.391455 7.006737 8.046618 5.043209 5.703955 8.877013 8.432520 6.332357 9.941396 9.542452 10.228220 2.670419 3.758973 5.301300 4.861979 4.169290 3.023389 4.515751 1.776312 0.000000 12.528453 3.657057 3.943621 3.439974 5.457048 7.646067 4.282211 2.156864 2.809012 5.442686 5.093609 1.093343 2.747863 6.424919 4.075225 7.647124 8.744624 6.205561 6.514858 9.761190 8.963600 7.480372 10.842241 10.122624 10.989121 2.512139 3.644329 6.113389 5.239590 5.641088 4.661693 5.931593 1.770134 1.773372 0.000000 11.245862 3.819410 3.429104 2.701357 4.332689 5.934691 3.631885 2.171641 2.800406 3.685136 5.056427 3.490390 1.092929 4.937583 3.242649 5.532499 6.902180 5.646335 4.622640 8.032504 7.276045 6.458783 9.288267 8.635536 9.535817 3.540445 2.473541 4.100129 2.871434 5.752202 5.332249 5.457762 3.801902 4.321982 3.775683 0.000000 12.065533 4.071768 4.009189 3.441568 5.445586 7.342364 4.402940 2.147915 2.731801 4.876317 5.738698 2.826778 1.093952 5.968618 4.097698 6.761367 7.990043 6.602696 6.048724 9.178790 8.156199 7.632121 10.340162 9.434606 10.435810 2.919330 2.735337 5.496411 4.184155 6.351507 5.758875 6.377502 3.264051 3.785523 2.591791 1.772205 0.000000 12.745055 4.464112 2.505362 2.894279 4.284750 6.171122 4.273635 2.178438 3.485765 4.830046 5.425716 2.755674 1.089634 6.207614 2.949316 7.024804 8.411202 5.372659 4.939795 9.454512 8.850783 6.389468 10.726746 10.193002 11.041019 4.001239 3.671348 5.129054 4.285740 6.276139 5.355597 5.836436 2.612334 3.786025 3.012868 1.775831 1.769580 0.000000 6.577395 3.308907 6.325288 4.282625 4.835298 5.263950 2.840553 5.168097 4.413421 2.168853 2.833253 6.169184 6.139265 1.094425 5.112642 2.157930 2.743895 5.492438 4.726735 3.140651 3.714570 5.690189 4.286215 4.727025 4.943815 5.155342 4.336489 2.488855 3.068854 2.352922 3.881206 2.927660 6.806061 5.832755 6.903175 5.783794 6.772011 6.882958 0.000000 6.598893 2.589219 6.353537 4.106305 5.436319 6.323573 2.791495 4.490396 3.349229 2.163358 3.468981 5.578432 5.340301 1.093816 5.249191 2.163171 2.759449 6.349704 5.478202 3.768168 3.113855 6.800140 4.775960 4.273304 4.964744 3.940941 3.054236 3.057470 2.533743 3.063721 4.361375 3.981738 6.404811 5.361633 6.082883 4.990406 5.737307 6.265432 1.757374 0.000000 6.535767 4.939259 6.923798 5.200271 5.376160 5.161295 4.213765 6.097859 5.531207 2.755716 4.703742 7.438306 6.528640 2.163453 5.801391 1.094931 2.142160 6.271708 4.656769 2.669600 3.379284 6.119164 4.045499 4.549784 4.793602 6.434569 5.010549 2.548004 3.037409 4.637045 5.783271 4.462441 7.965005 7.431259 8.136083 5.789073 7.200438 7.213970 2.507078 3.063374 0.000000 6.536669 4.494259 6.966241 5.069553 5.938058 6.253383 4.190167 5.547356 4.733397 2.761995 5.118780 6.967206 5.798217 2.162122 5.937744 1.095213 2.142558 7.048813 5.434371 3.370067 2.682455 7.176928 4.543367 4.054314 4.794507 5.514888 3.960925 3.118856 2.509582 5.037652 6.123375 5.223186 7.637881 7.076479 7.462799 5.012202 6.249852 6.643398 3.059027 2.503627 1.760792 0.000000 12.506618 5.225244 3.107230 3.704073 2.155654 3.318417 4.180745 4.885029 5.826753 5.105239 3.531670 4.856856 5.757657 6.229899 2.792365 7.347710 8.537971 1.077350 3.238820 8.835484 9.558999 2.242220 10.055937 10.703313 10.910626 6.556335 6.480718 4.705364 5.705191 4.489450 3.074846 3.127080 4.403853 4.658967 5.925777 6.034248 6.728000 5.515438 6.005030 6.781419 7.090767 7.772619 0.000000 10.574531 4.889256 3.606366 3.264941 2.146476 2.139074 3.568197 4.504443 5.098599 3.052233 4.114930 5.644685 4.620803 4.326840 2.835562 4.653591 6.098869 3.242288 1.077956 6.629453 7.162695 3.203060 8.020076 8.470334 8.827093 6.177015 4.980840 2.198907 3.132149 4.943681 4.709081 3.599300 5.606098 5.956422 6.543404 4.061516 5.662216 4.683557 4.646339 5.179435 4.123837 4.734195 4.217420 0.000000 4.876370 6.289990 8.815598 7.004565 6.993624 6.488070 5.723483 7.967843 7.222654 4.601871 5.651516 9.115557 8.672898 3.458814 7.615563 2.734593 2.153596 7.538355 6.358011 1.085264 3.388890 7.215272 2.141710 3.872563 3.377247 7.978702 6.868188 4.437067 5.199860 5.181427 6.705093 5.338895 9.695192 8.854232 9.842697 8.060935 9.316156 9.388178 3.043182 4.110051 2.468349 3.694349 8.258056 6.119309 0.000000 4.876020 5.340328 8.860667 6.719943 7.993464 8.501081 5.623196 6.866418 5.611722 4.574762 6.404728 8.094317 7.266472 3.408239 7.829199 2.733755 2.153832 9.020566 7.702332 3.388890 1.085336 9.265011 3.872438 2.141479 3.377204 5.999589 4.871554 5.229493 4.439236 5.947404 7.332549 6.762163 8.972714 8.040384 8.377950 6.654562 7.423781 8.269649 4.036198 2.974166 3.709782 2.492057 9.590357 7.112334 4.291521 0.000000 12.363743 6.936750 5.100435 5.503595 3.245824 2.156258 5.612902 6.936363 7.684999 5.881235 4.874472 7.314062 7.612673 6.777174 4.606812 7.473811 8.560624 2.200853 3.175954 8.516067 9.821269 1.079223 9.712033 10.885497 10.817789 8.589734 8.066591 5.045236 6.568282 5.625938 4.932213 3.923967 6.950763 7.168478 8.400430 7.535637 8.680781 7.413339 6.385275 7.637765 6.850592 8.043875 2.761872 4.191546 7.676403 10.084281 0.000000 2.873366 8.036176 11.114311 9.161661 9.348963 8.891493 7.765449 9.975002 9.001057 6.770654 7.601800 11.041497 10.747503 5.390969 9.899948 4.687882 3.417219 9.821912 8.799806 2.157765 3.870204 9.519542 1.083071 3.405887 2.153492 9.573235 8.636716 6.793197 7.324170 6.889676 8.584872 7.428240 11.731988 10.670427 11.673180 10.171262 11.262828 11.557625 4.936575 5.667565 4.743061 5.483656 10.448676 8.579907 2.471963 4.955493 9.887108 0.000000 2.872617 7.316030 11.150509 8.945971 10.120194 10.453957 7.692115 9.118289 7.766432 6.752566 8.178600 10.213729 9.646888 5.358961 10.065835 4.687622 3.417568 11.002740 9.817006 3.870411 2.157897 11.156266 3.405691 1.083082 2.153422 7.996589 7.149907 7.336486 6.804726 7.484126 9.084601 8.510908 11.141833 10.004789 10.466199 9.095707 9.753445 10.667891 5.604903 4.905683 5.493669 4.756328 11.532593 9.315556 4.955626 2.472209 11.857288 4.298327 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3811099 0.0801817 0.0707471 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= 1.34D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 6.96D-07 NBFU= 701 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 713 713 713 713 713 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.77963416818 -1513.77963417 1 1.508074957678e+03 -8.178195935564e+03 2.839185385807e+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. 15226 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 147 IRICut= 367 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 5.81D-14 1.00D-09 XBig12= 2.60D+02 7.00D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 5.81D-14 1.00D-09 XBig12= 4.76D+01 1.24D+00. 147 vectors produced by pass 2 Test12= 5.81D-14 1.00D-09 XBig12= 3.36D-01 4.50D-02. 147 vectors produced by pass 3 Test12= 5.81D-14 1.00D-09 XBig12= 1.71D-03 4.37D-03. 147 vectors produced by pass 4 Test12= 5.81D-14 1.00D-09 XBig12= 3.95D-06 2.21D-04. 127 vectors produced by pass 5 Test12= 5.81D-14 1.00D-09 XBig12= 8.11D-09 9.50D-06. 43 vectors produced by pass 6 Test12= 5.81D-14 1.00D-09 XBig12= 1.06D-11 3.53D-07. 3 vectors produced by pass 7 Test12= 5.81D-14 1.00D-09 XBig12= 1.37D-14 1.51D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 908 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 346.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 392.314 -4.193 367.103 16.801 14.424 279.667 412.542 -4.775 403.512 18.872 16.066 316.131 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT182670.100S Mon Dec 6 09:16:24 2021 -1.36909308e-02 -1.97722336e+00 1.45549559e-01 3.92313579e+02 -4.19268136e+00 3.67102706e+02 1.68007527e+01 1.44236836e+01 2.79667250e+02 -13.0861 -0.0011 0.0013 0.0016 3.4054 6.5476 17.1050 22.3719 29.2622 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.8093 22.2758 29.1287 31.4056 52.2022 64.9107 80.3376 83.9809 94.7932 113.9092 133.4887 180.8097 205.0726 223.9730 234.4309 249.2828 256.0595 259.2121 264.7064 267.0537 299.6083 304.1995 320.7120 351.6211 375.8807 388.8375 397.8436 404.3358 418.0994 426.5942 442.6037 488.1552 501.7739 539.3662 558.9126 565.6067 635.8273 644.8941 654.8173 660.3897 680.6735 703.2554 736.6204 751.2614 761.4338 773.0524 814.6509 817.7674 831.0035 836.0124 849.3927 854.0463 867.0414 879.5983 890.6074 922.0719 932.9651 948.5299 960.5290 963.6414 984.8837 990.7118 1005.8283 1026.3837 1033.8302 1036.8546 1046.6629 1058.9929 1068.8679 1075.0958 1089.3902 1092.2038 1115.3391 1124.9929 1132.7604 1150.5395 1192.0737 1205.7604 1206.4285 1218.6652 1226.3457 1232.4529 1245.6830 1268.4141 1280.4828 1283.9028 1291.2974 1309.8486 1313.0035 1320.9462 1346.3727 1348.6952 1360.8398 1368.8778 1385.6783 1398.8760 1401.9242 1412.4674 1416.0464 1420.8294 1432.9476 1472.0747 1477.0374 1481.8554 1487.7551 1489.0736 1489.7721 1491.8340 1501.9630 1502.3258 1503.2579 1516.9631 1525.0818 1536.9565 1611.2709 1628.7072 1682.5338 3020.6894 3023.3373 3033.4423 3033.8638 3038.7820 3051.4200 3054.8106 3056.7331 3078.3111 3096.1262 3101.0668 3115.9094 3124.5191 3125.0101 3130.3402 3133.8697 3147.4058 3164.7773 3165.8282 3195.9850 3197.4250 3240.6614 3259.6720 3273.8392 5.7761 3.9040 7.5707 4.7845 5.6569 4.1434 3.6048 4.1088 4.0900 2.8923 4.5528 2.8191 2.0673 4.6976 4.0086 1.4814 3.1116 1.4491 2.1705 3.3111 1.7468 2.1775 3.1148 4.5838 4.9776 2.8079 2.5489 2.5327 2.9216 5.2836 3.6719 2.6884 4.0062 3.0097 3.5190 4.6675 4.1862 6.8838 4.7986 4.2486 3.9253 4.1829 3.6091 1.2988 1.1451 7.8236 4.6800 3.7089 2.1092 1.2570 1.4159 2.1900 1.4902 1.4872 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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 6-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/CONF255/ #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 CONF255 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 2317.2184340968 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 -0.0593788344 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 9.057886 0.000000 12.766169 4.472475 0.000000 10.610639 2.277114 2.282529 0.000000 11.327860 4.256641 2.294609 2.372669 0.000000 11.243561 5.937568 4.298533 4.379184 2.218343 0.000000 9.202577 1.427876 3.702710 1.517385 2.956730 4.513676 0.000000 11.081305 2.338900 2.825550 1.504581 3.776976 5.827209 2.478845 0.000000 9.829285 1.426510 4.253543 2.322664 4.659770 6.496307 2.304427 1.535339 0.000000 8.273823 2.438360 4.523253 2.513909 3.428307 4.354064 1.539870 3.418382 3.026135 0.000000 9.272878 2.361233 4.235339 2.547573 3.011029 4.310191 1.522047 3.652762 3.576369 2.561046 0.000000 12.114050 3.073560 3.057497 2.500175 4.410841 6.610502 3.429405 1.534707 2.514451 4.693202 4.144838 0.000000 11.792203 3.648860 3.035092 2.518717 4.377433 6.259008 3.653640 1.527751 2.529544 4.132654 4.966623 2.541979 0.000000 6.766988 2.940999 6.001888 3.884164 4.772764 5.382873 2.571935 4.598742 3.764317 1.530883 3.140034 5.774356 5.392697 0.000000 11.586084 3.561017 1.224676 1.341193 1.449160 3.611977 2.579714 2.467271 3.616035 3.378902 3.120387 3.070443 3.056718 4.835283 0.000000 6.072547 4.354913 6.989480 5.035772 5.676118 5.846643 3.930819 5.722810 4.916851 2.538878 4.560842 7.046851 6.215576 1.539747 5.863592 0.000000 4.563618 5.296388 8.400463 6.354883 7.028900 7.092232 5.100088 6.964612 5.962717 3.884932 5.515966 8.202534 7.542011 2.528962 7.248132 1.509680 0.000000 11.961036 5.114530 3.040236 3.466117 1.384906 2.257442 3.875741 4.820598 5.705429 4.507590 3.384870 5.122912 5.563464 5.670434 2.507893 6.635767 7.874800 0.000000 10.916974 4.917630 3.319221 3.212781 1.370716 1.314034 3.519144 4.611172 5.311151 3.373004 3.693588 5.521894 4.969965 4.625240 2.527569 5.181024 6.556706 2.214714 0.000000 4.028212 6.190014 9.141646 7.177777 7.504259 7.247107 5.851690 7.965466 7.044645 4.716092 5.941835 9.131433 8.646933 3.372329 7.946793 2.531268 1.399361 8.159745 6.955310 0.000000 4.027860 5.668839 9.166080 7.023918 8.043691 8.331127 5.797079 7.369263 6.169059 4.701386 6.355137 8.576035 7.888307 3.343446 8.062215 2.530852 1.399609 8.962029 7.678250 2.401643 0.000000 11.875112 6.029059 4.156902 4.484934 2.190053 1.383429 4.676280 5.924800 6.694127 4.937135 4.126990 6.401108 6.559052 5.958316 3.587164 6.686775 7.870568 1.366418 2.150640 7.976217 9.084359 0.000000 2.734709 7.242359 10.459752 8.437903 8.831182 8.561560 7.055558 9.154178 8.120878 6.012962 7.061362 10.262451 9.876541 4.584832 9.258037 3.819594 2.435968 9.427793 8.319238 1.394076 2.787139 9.235326 0.000000 2.734588 6.797654 10.481155 8.305950 9.298268 9.505435 7.009757 8.634949 7.366232 6.001176 7.415842 9.766385 9.212669 4.563315 9.358123 3.819190 2.436073 10.136781 8.938213 2.787336 1.393818 10.216799 2.425675 0.000000 1.770759 7.492134 11.052570 8.922491 9.630276 9.588044 7.547187 9.434459 8.243896 6.541960 7.711242 10.533157 10.110179 5.054982 9.878072 4.301861 2.792862 10.327343 9.201386 2.396727 2.396584 10.265398 1.390465 1.390676 0.000000 10.152246 2.046135 4.984773 3.257325 5.609487 7.520347 3.233716 2.195972 1.089123 4.032656 4.302865 2.600495 3.078415 4.558136 4.491077 5.717616 6.604255 6.564610 6.353223 7.706493 6.626369 7.626987 8.674060 7.720207 8.662343 0.000000 9.364886 2.086616 4.742047 2.821811 5.013005 6.630270 2.707440 2.191298 1.095598 2.836395 4.142400 3.443575 2.605842 3.475292 4.071906 4.346553 5.411686 6.197587 5.405100 6.611982 5.531860 7.042696 7.696762 6.781608 7.751118 1.780862 0.000000 8.608972 3.361183 4.431233 2.834334 2.902699 3.377861 2.148786 4.025807 3.953660 1.090013 2.768268 5.261966 4.618388 2.151687 3.275848 2.779914 4.174133 3.935007 2.506795 4.783748 5.212664 4.120370 6.147601 6.490110 6.867770 5.000247 3.796057 0.000000 8.614192 2.743127 4.502432 2.616628 3.839530 4.851803 2.156922 3.169757 2.788055 1.093798 3.483843 4.627498 3.513017 2.160510 3.520054 2.739791 4.155629 5.090354 3.720101 5.192651 4.781371 5.561974 6.479903 6.151742 6.867516 3.810028 2.268261 1.753112 0.000000 8.447168 2.492798 5.289787 3.439538 4.062735 5.126337 2.130271 4.336289 3.891138 2.882092 1.091224 4.804137 5.692845 2.896858 4.176255 4.356947 5.044377 4.373080 4.600824 5.381496 5.807854 4.980387 6.369546 6.737122 6.969598 4.474378 4.402451 3.246328 3.862673 0.000000 10.197627 2.686959 3.986279 2.678172 3.152503 4.724162 2.158603 3.611903 3.772212 3.493809 1.091035 3.687615 5.023178 4.168469 3.073126 5.621222 6.564274 3.267048 4.148206 6.991770 7.335837 4.250682 8.066848 8.369682 8.682827 4.337883 4.557351 3.711988 4.287419 1.770116 0.000000 9.386186 3.323480 4.328941 2.997069 2.575558 3.401667 2.179196 4.341299 4.438760 2.747740 1.088638 4.919711 5.492504 3.368364 3.190720 4.574156 5.567725 2.762657 3.028236 5.817604 6.594205 3.227080 6.989279 7.654017 7.809090 5.267080 4.874500 2.514559 3.735235 1.766552 1.780737 0.000000 12.970895 3.941631 2.453079 2.789143 4.187817 6.396842 3.983123 2.181379 3.470206 5.235903 4.545672 1.089380 2.834425 6.460396 2.853540 7.700058 8.936882 4.761464 5.379573 9.809589 9.417083 6.077943 10.994193 10.641765 11.357131 3.671567 4.315694 5.618401 5.189303 5.351957 3.976230 5.151891 0.000000 11.748095 2.772757 3.603779 2.740270 4.524763 6.680271 3.262436 2.173493 2.688831 4.701502 3.639221 1.092814 3.486944 5.604886 3.391455 7.006737 8.046618 5.043209 5.703955 8.877013 8.432520 6.332357 9.941396 9.542452 10.228220 2.670419 3.758973 5.301300 4.861979 4.169290 3.023389 4.515751 1.776312 0.000000 12.528453 3.657057 3.943621 3.439974 5.457048 7.646067 4.282211 2.156864 2.809012 5.442686 5.093609 1.093343 2.747863 6.424919 4.075225 7.647124 8.744624 6.205561 6.514858 9.761190 8.963600 7.480372 10.842241 10.122624 10.989121 2.512139 3.644329 6.113389 5.239590 5.641088 4.661693 5.931593 1.770134 1.773372 0.000000 11.245862 3.819410 3.429104 2.701357 4.332689 5.934691 3.631885 2.171641 2.800406 3.685136 5.056427 3.490390 1.092929 4.937583 3.242649 5.532499 6.902180 5.646335 4.622640 8.032504 7.276045 6.458783 9.288267 8.635536 9.535817 3.540445 2.473541 4.100129 2.871434 5.752202 5.332249 5.457762 3.801902 4.321982 3.775683 0.000000 12.065533 4.071768 4.009189 3.441568 5.445586 7.342364 4.402940 2.147915 2.731801 4.876317 5.738698 2.826778 1.093952 5.968618 4.097698 6.761367 7.990043 6.602696 6.048724 9.178790 8.156199 7.632121 10.340162 9.434606 10.435810 2.919330 2.735337 5.496411 4.184155 6.351507 5.758875 6.377502 3.264051 3.785523 2.591791 1.772205 0.000000 12.745055 4.464112 2.505362 2.894279 4.284750 6.171122 4.273635 2.178438 3.485765 4.830046 5.425716 2.755674 1.089634 6.207614 2.949316 7.024804 8.411202 5.372659 4.939795 9.454512 8.850783 6.389468 10.726746 10.193002 11.041019 4.001239 3.671348 5.129054 4.285740 6.276139 5.355597 5.836436 2.612334 3.786025 3.012868 1.775831 1.769580 0.000000 6.577395 3.308907 6.325288 4.282625 4.835298 5.263950 2.840553 5.168097 4.413421 2.168853 2.833253 6.169184 6.139265 1.094425 5.112642 2.157930 2.743895 5.492438 4.726735 3.140651 3.714570 5.690189 4.286215 4.727025 4.943815 5.155342 4.336489 2.488855 3.068854 2.352922 3.881206 2.927660 6.806061 5.832755 6.903175 5.783794 6.772011 6.882958 0.000000 6.598893 2.589219 6.353537 4.106305 5.436319 6.323573 2.791495 4.490396 3.349229 2.163358 3.468981 5.578432 5.340301 1.093816 5.249191 2.163171 2.759449 6.349704 5.478202 3.768168 3.113855 6.800140 4.775960 4.273304 4.964744 3.940941 3.054236 3.057470 2.533743 3.063721 4.361375 3.981738 6.404811 5.361633 6.082883 4.990406 5.737307 6.265432 1.757374 0.000000 6.535767 4.939259 6.923798 5.200271 5.376160 5.161295 4.213765 6.097859 5.531207 2.755716 4.703742 7.438306 6.528640 2.163453 5.801391 1.094931 2.142160 6.271708 4.656769 2.669600 3.379284 6.119164 4.045499 4.549784 4.793602 6.434569 5.010549 2.548004 3.037409 4.637045 5.783271 4.462441 7.965005 7.431259 8.136083 5.789073 7.200438 7.213970 2.507078 3.063374 0.000000 6.536669 4.494259 6.966241 5.069553 5.938058 6.253383 4.190167 5.547356 4.733397 2.761995 5.118780 6.967206 5.798217 2.162122 5.937744 1.095213 2.142558 7.048813 5.434371 3.370067 2.682455 7.176928 4.543367 4.054314 4.794507 5.514888 3.960925 3.118856 2.509582 5.037652 6.123375 5.223186 7.637881 7.076479 7.462799 5.012202 6.249852 6.643398 3.059027 2.503627 1.760792 0.000000 12.506618 5.225244 3.107230 3.704073 2.155654 3.318417 4.180745 4.885029 5.826753 5.105239 3.531670 4.856856 5.757657 6.229899 2.792365 7.347710 8.537971 1.077350 3.238820 8.835484 9.558999 2.242220 10.055937 10.703313 10.910626 6.556335 6.480718 4.705364 5.705191 4.489450 3.074846 3.127080 4.403853 4.658967 5.925777 6.034248 6.728000 5.515438 6.005030 6.781419 7.090767 7.772619 0.000000 10.574531 4.889256 3.606366 3.264941 2.146476 2.139074 3.568197 4.504443 5.098599 3.052233 4.114930 5.644685 4.620803 4.326840 2.835562 4.653591 6.098869 3.242288 1.077956 6.629453 7.162695 3.203060 8.020076 8.470334 8.827093 6.177015 4.980840 2.198907 3.132149 4.943681 4.709081 3.599300 5.606098 5.956422 6.543404 4.061516 5.662216 4.683557 4.646339 5.179435 4.123837 4.734195 4.217420 0.000000 4.876370 6.289990 8.815598 7.004565 6.993624 6.488070 5.723483 7.967843 7.222654 4.601871 5.651516 9.115557 8.672898 3.458814 7.615563 2.734593 2.153596 7.538355 6.358011 1.085264 3.388890 7.215272 2.141710 3.872563 3.377247 7.978702 6.868188 4.437067 5.199860 5.181427 6.705093 5.338895 9.695192 8.854232 9.842697 8.060935 9.316156 9.388178 3.043182 4.110051 2.468349 3.694349 8.258056 6.119309 0.000000 4.876020 5.340328 8.860667 6.719943 7.993464 8.501081 5.623196 6.866418 5.611722 4.574762 6.404728 8.094317 7.266472 3.408239 7.829199 2.733755 2.153832 9.020566 7.702332 3.388890 1.085336 9.265011 3.872438 2.141479 3.377204 5.999589 4.871554 5.229493 4.439236 5.947404 7.332549 6.762163 8.972714 8.040384 8.377950 6.654562 7.423781 8.269649 4.036198 2.974166 3.709782 2.492057 9.590357 7.112334 4.291521 0.000000 12.363743 6.936750 5.100435 5.503595 3.245824 2.156258 5.612902 6.936363 7.684999 5.881235 4.874472 7.314062 7.612673 6.777174 4.606812 7.473811 8.560624 2.200853 3.175954 8.516067 9.821269 1.079223 9.712033 10.885497 10.817789 8.589734 8.066591 5.045236 6.568282 5.625938 4.932213 3.923967 6.950763 7.168478 8.400430 7.535637 8.680781 7.413339 6.385275 7.637765 6.850592 8.043875 2.761872 4.191546 7.676403 10.084281 0.000000 2.873366 8.036176 11.114311 9.161661 9.348963 8.891493 7.765449 9.975002 9.001057 6.770654 7.601800 11.041497 10.747503 5.390969 9.899948 4.687882 3.417219 9.821912 8.799806 2.157765 3.870204 9.519542 1.083071 3.405887 2.153492 9.573235 8.636716 6.793197 7.324170 6.889676 8.584872 7.428240 11.731988 10.670427 11.673180 10.171262 11.262828 11.557625 4.936575 5.667565 4.743061 5.483656 10.448676 8.579907 2.471963 4.955493 9.887108 0.000000 2.872617 7.316030 11.150509 8.945971 10.120194 10.453957 7.692115 9.118289 7.766432 6.752566 8.178600 10.213729 9.646888 5.358961 10.065835 4.687622 3.417568 11.002740 9.817006 3.870411 2.157897 11.156266 3.405691 1.083082 2.153422 7.996589 7.149907 7.336486 6.804726 7.484126 9.084601 8.510908 11.141833 10.004789 10.466199 9.095707 9.753445 10.667891 5.604903 4.905683 5.493669 4.756328 11.532593 9.315556 4.955626 2.472209 11.857288 4.298327 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3811099 0.0801817 0.0707471 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= 1.34D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 6.96D-07 NBFU= 701 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 713 713 713 713 713 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.77963416821 -1513.77963417 1 1.508074957963e+03 -8.178195935566e+03 2.839185385523e+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. PT1547.700S Mon Dec 6 09:17:34 2021 GINC-CIBELES2-323 PAULAPLA 06-Dec-2021 0 Wavefunction oxpoconazole CONF255 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.7796342 RMSD=2.820e-09 Dipole=1.0093918,1.7064316,0.00062 Quadrupole=-7.521818,-6.3868361,13.908654,21.4649322,4.9267347,-15.721031 PG=C01 [X(C19H24Cl1N3O2)] 0 -6.4767908762 3.8691252388 1.1534629119 0 2.1011143437 0.9736411341 0.8688335507 0 4.4396054114 -2.455847329 -0.7964304774 0 2.930684226 -0.8389311357 -0.2319139538 0 2.3199518924 -3.1316496074 -0.2346552312 0 0.7053443095 -4.5823186635 -0.6925290195 0 1.6826452304 -0.3306159008 0.4655613531 0 3.8842194327 0.297035412 -0.4851209421 0 2.9696844941 1.4816762016 -0.1423127642 0 0.5078845521 -0.2359427161 -0.5254862247 0 1.3404430469 -1.0835745857 1.7432845931 0 5.0634219579 0.2440688348 0.4956965397 0 4.3457265687 0.3538374864 -1.9403903124 0 -0.6803745768 0.5725996412 0.0016778135 0 3.3216102378 -2.104819513 -0.4404850314 0 -1.7968858191 0.6895645296 -1.0521449915 0 -2.9797559945 1.4754458935 -0.5399522554 0 2.4057140018 -4.1296886016 0.7216535135 0 1.2915174723 -3.4702720641 -1.0752028977 0 -4.0406963158 0.8353425455 0.1103438429 0 -3.0192780596 2.8697582485 -0.654996689 0 1.3898361559 -4.9976244708 0.435684857 0 -5.1138710697 1.5563508177 0.6317756868 0 -4.0820845181 3.6109771261 -0.1414165003 0 -5.1187743715 2.940412426 0.4985801572 0 3.518757255 2.3244595693 0.2753283099 0 2.4000391265 1.8195929061 -1.015038977 0 0.1766228723 -1.2468406755 -0.7631419394 0 0.8690461315 0.2058173262 -1.4586546735 0 0.6836065891 -0.4515218432 2.3431551996 0 2.2455382733 -1.2840348098 2.3185887244 0 0.8222423892 -2.0193684612 1.5410682163 0 5.6504409477 -0.6636816592 0.3609871043 0 4.7052539172 0.2858520584 1.5273029623 0 5.7145013507 1.1048375134 0.3208493065 0 3.4932753758 0.2888172573 -2.6212666999 0 4.8517777408 1.3079151014 -2.1146890218 0 5.0439304649 -0.4503005555 -2.1709885812 0 -1.0908262824 0.1022218449 0.9005888379 0 -0.3501446583 1.5745388048 0.2906391953 0 -2.1214869446 -0.3138161963 -1.3466515827 0 -1.3944083884 1.1724295735 -1.9489970979 0 3.1508720235 -4.1060825745 1.4993846219 0 1.0480859774 -2.8830370819 -1.9457684088 0 -4.0345623245 -0.2451689024 0.211608884 0 -2.2092818423 3.3900315456 -1.1561710552 0 1.1103823285 -5.8912123073 0.9724601821 0 -5.9304759753 1.0482723211 1.1298266379 0 -4.1027143179 4.6893259538 -0.2404388012 Gaussian 16 6-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/CONF255/ #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 CONF255 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 2317.2184340968 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 -0.0593788344 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 9.057886 0.000000 12.766169 4.472475 0.000000 10.610639 2.277114 2.282529 0.000000 11.327860 4.256641 2.294609 2.372669 0.000000 11.243561 5.937568 4.298533 4.379184 2.218343 0.000000 9.202577 1.427876 3.702710 1.517385 2.956730 4.513676 0.000000 11.081305 2.338900 2.825550 1.504581 3.776976 5.827209 2.478845 0.000000 9.829285 1.426510 4.253543 2.322664 4.659770 6.496307 2.304427 1.535339 0.000000 8.273823 2.438360 4.523253 2.513909 3.428307 4.354064 1.539870 3.418382 3.026135 0.000000 9.272878 2.361233 4.235339 2.547573 3.011029 4.310191 1.522047 3.652762 3.576369 2.561046 0.000000 12.114050 3.073560 3.057497 2.500175 4.410841 6.610502 3.429405 1.534707 2.514451 4.693202 4.144838 0.000000 11.792203 3.648860 3.035092 2.518717 4.377433 6.259008 3.653640 1.527751 2.529544 4.132654 4.966623 2.541979 0.000000 6.766988 2.940999 6.001888 3.884164 4.772764 5.382873 2.571935 4.598742 3.764317 1.530883 3.140034 5.774356 5.392697 0.000000 11.586084 3.561017 1.224676 1.341193 1.449160 3.611977 2.579714 2.467271 3.616035 3.378902 3.120387 3.070443 3.056718 4.835283 0.000000 6.072547 4.354913 6.989480 5.035772 5.676118 5.846643 3.930819 5.722810 4.916851 2.538878 4.560842 7.046851 6.215576 1.539747 5.863592 0.000000 4.563618 5.296388 8.400463 6.354883 7.028900 7.092232 5.100088 6.964612 5.962717 3.884932 5.515966 8.202534 7.542011 2.528962 7.248132 1.509680 0.000000 11.961036 5.114530 3.040236 3.466117 1.384906 2.257442 3.875741 4.820598 5.705429 4.507590 3.384870 5.122912 5.563464 5.670434 2.507893 6.635767 7.874800 0.000000 10.916974 4.917630 3.319221 3.212781 1.370716 1.314034 3.519144 4.611172 5.311151 3.373004 3.693588 5.521894 4.969965 4.625240 2.527569 5.181024 6.556706 2.214714 0.000000 4.028212 6.190014 9.141646 7.177777 7.504259 7.247107 5.851690 7.965466 7.044645 4.716092 5.941835 9.131433 8.646933 3.372329 7.946793 2.531268 1.399361 8.159745 6.955310 0.000000 4.027860 5.668839 9.166080 7.023918 8.043691 8.331127 5.797079 7.369263 6.169059 4.701386 6.355137 8.576035 7.888307 3.343446 8.062215 2.530852 1.399609 8.962029 7.678250 2.401643 0.000000 11.875112 6.029059 4.156902 4.484934 2.190053 1.383429 4.676280 5.924800 6.694127 4.937135 4.126990 6.401108 6.559052 5.958316 3.587164 6.686775 7.870568 1.366418 2.150640 7.976217 9.084359 0.000000 2.734709 7.242359 10.459752 8.437903 8.831182 8.561560 7.055558 9.154178 8.120878 6.012962 7.061362 10.262451 9.876541 4.584832 9.258037 3.819594 2.435968 9.427793 8.319238 1.394076 2.787139 9.235326 0.000000 2.734588 6.797654 10.481155 8.305950 9.298268 9.505435 7.009757 8.634949 7.366232 6.001176 7.415842 9.766385 9.212669 4.563315 9.358123 3.819190 2.436073 10.136781 8.938213 2.787336 1.393818 10.216799 2.425675 0.000000 1.770759 7.492134 11.052570 8.922491 9.630276 9.588044 7.547187 9.434459 8.243896 6.541960 7.711242 10.533157 10.110179 5.054982 9.878072 4.301861 2.792862 10.327343 9.201386 2.396727 2.396584 10.265398 1.390465 1.390676 0.000000 10.152246 2.046135 4.984773 3.257325 5.609487 7.520347 3.233716 2.195972 1.089123 4.032656 4.302865 2.600495 3.078415 4.558136 4.491077 5.717616 6.604255 6.564610 6.353223 7.706493 6.626369 7.626987 8.674060 7.720207 8.662343 0.000000 9.364886 2.086616 4.742047 2.821811 5.013005 6.630270 2.707440 2.191298 1.095598 2.836395 4.142400 3.443575 2.605842 3.475292 4.071906 4.346553 5.411686 6.197587 5.405100 6.611982 5.531860 7.042696 7.696762 6.781608 7.751118 1.780862 0.000000 8.608972 3.361183 4.431233 2.834334 2.902699 3.377861 2.148786 4.025807 3.953660 1.090013 2.768268 5.261966 4.618388 2.151687 3.275848 2.779914 4.174133 3.935007 2.506795 4.783748 5.212664 4.120370 6.147601 6.490110 6.867770 5.000247 3.796057 0.000000 8.614192 2.743127 4.502432 2.616628 3.839530 4.851803 2.156922 3.169757 2.788055 1.093798 3.483843 4.627498 3.513017 2.160510 3.520054 2.739791 4.155629 5.090354 3.720101 5.192651 4.781371 5.561974 6.479903 6.151742 6.867516 3.810028 2.268261 1.753112 0.000000 8.447168 2.492798 5.289787 3.439538 4.062735 5.126337 2.130271 4.336289 3.891138 2.882092 1.091224 4.804137 5.692845 2.896858 4.176255 4.356947 5.044377 4.373080 4.600824 5.381496 5.807854 4.980387 6.369546 6.737122 6.969598 4.474378 4.402451 3.246328 3.862673 0.000000 10.197627 2.686959 3.986279 2.678172 3.152503 4.724162 2.158603 3.611903 3.772212 3.493809 1.091035 3.687615 5.023178 4.168469 3.073126 5.621222 6.564274 3.267048 4.148206 6.991770 7.335837 4.250682 8.066848 8.369682 8.682827 4.337883 4.557351 3.711988 4.287419 1.770116 0.000000 9.386186 3.323480 4.328941 2.997069 2.575558 3.401667 2.179196 4.341299 4.438760 2.747740 1.088638 4.919711 5.492504 3.368364 3.190720 4.574156 5.567725 2.762657 3.028236 5.817604 6.594205 3.227080 6.989279 7.654017 7.809090 5.267080 4.874500 2.514559 3.735235 1.766552 1.780737 0.000000 12.970895 3.941631 2.453079 2.789143 4.187817 6.396842 3.983123 2.181379 3.470206 5.235903 4.545672 1.089380 2.834425 6.460396 2.853540 7.700058 8.936882 4.761464 5.379573 9.809589 9.417083 6.077943 10.994193 10.641765 11.357131 3.671567 4.315694 5.618401 5.189303 5.351957 3.976230 5.151891 0.000000 11.748095 2.772757 3.603779 2.740270 4.524763 6.680271 3.262436 2.173493 2.688831 4.701502 3.639221 1.092814 3.486944 5.604886 3.391455 7.006737 8.046618 5.043209 5.703955 8.877013 8.432520 6.332357 9.941396 9.542452 10.228220 2.670419 3.758973 5.301300 4.861979 4.169290 3.023389 4.515751 1.776312 0.000000 12.528453 3.657057 3.943621 3.439974 5.457048 7.646067 4.282211 2.156864 2.809012 5.442686 5.093609 1.093343 2.747863 6.424919 4.075225 7.647124 8.744624 6.205561 6.514858 9.761190 8.963600 7.480372 10.842241 10.122624 10.989121 2.512139 3.644329 6.113389 5.239590 5.641088 4.661693 5.931593 1.770134 1.773372 0.000000 11.245862 3.819410 3.429104 2.701357 4.332689 5.934691 3.631885 2.171641 2.800406 3.685136 5.056427 3.490390 1.092929 4.937583 3.242649 5.532499 6.902180 5.646335 4.622640 8.032504 7.276045 6.458783 9.288267 8.635536 9.535817 3.540445 2.473541 4.100129 2.871434 5.752202 5.332249 5.457762 3.801902 4.321982 3.775683 0.000000 12.065533 4.071768 4.009189 3.441568 5.445586 7.342364 4.402940 2.147915 2.731801 4.876317 5.738698 2.826778 1.093952 5.968618 4.097698 6.761367 7.990043 6.602696 6.048724 9.178790 8.156199 7.632121 10.340162 9.434606 10.435810 2.919330 2.735337 5.496411 4.184155 6.351507 5.758875 6.377502 3.264051 3.785523 2.591791 1.772205 0.000000 12.745055 4.464112 2.505362 2.894279 4.284750 6.171122 4.273635 2.178438 3.485765 4.830046 5.425716 2.755674 1.089634 6.207614 2.949316 7.024804 8.411202 5.372659 4.939795 9.454512 8.850783 6.389468 10.726746 10.193002 11.041019 4.001239 3.671348 5.129054 4.285740 6.276139 5.355597 5.836436 2.612334 3.786025 3.012868 1.775831 1.769580 0.000000 6.577395 3.308907 6.325288 4.282625 4.835298 5.263950 2.840553 5.168097 4.413421 2.168853 2.833253 6.169184 6.139265 1.094425 5.112642 2.157930 2.743895 5.492438 4.726735 3.140651 3.714570 5.690189 4.286215 4.727025 4.943815 5.155342 4.336489 2.488855 3.068854 2.352922 3.881206 2.927660 6.806061 5.832755 6.903175 5.783794 6.772011 6.882958 0.000000 6.598893 2.589219 6.353537 4.106305 5.436319 6.323573 2.791495 4.490396 3.349229 2.163358 3.468981 5.578432 5.340301 1.093816 5.249191 2.163171 2.759449 6.349704 5.478202 3.768168 3.113855 6.800140 4.775960 4.273304 4.964744 3.940941 3.054236 3.057470 2.533743 3.063721 4.361375 3.981738 6.404811 5.361633 6.082883 4.990406 5.737307 6.265432 1.757374 0.000000 6.535767 4.939259 6.923798 5.200271 5.376160 5.161295 4.213765 6.097859 5.531207 2.755716 4.703742 7.438306 6.528640 2.163453 5.801391 1.094931 2.142160 6.271708 4.656769 2.669600 3.379284 6.119164 4.045499 4.549784 4.793602 6.434569 5.010549 2.548004 3.037409 4.637045 5.783271 4.462441 7.965005 7.431259 8.136083 5.789073 7.200438 7.213970 2.507078 3.063374 0.000000 6.536669 4.494259 6.966241 5.069553 5.938058 6.253383 4.190167 5.547356 4.733397 2.761995 5.118780 6.967206 5.798217 2.162122 5.937744 1.095213 2.142558 7.048813 5.434371 3.370067 2.682455 7.176928 4.543367 4.054314 4.794507 5.514888 3.960925 3.118856 2.509582 5.037652 6.123375 5.223186 7.637881 7.076479 7.462799 5.012202 6.249852 6.643398 3.059027 2.503627 1.760792 0.000000 12.506618 5.225244 3.107230 3.704073 2.155654 3.318417 4.180745 4.885029 5.826753 5.105239 3.531670 4.856856 5.757657 6.229899 2.792365 7.347710 8.537971 1.077350 3.238820 8.835484 9.558999 2.242220 10.055937 10.703313 10.910626 6.556335 6.480718 4.705364 5.705191 4.489450 3.074846 3.127080 4.403853 4.658967 5.925777 6.034248 6.728000 5.515438 6.005030 6.781419 7.090767 7.772619 0.000000 10.574531 4.889256 3.606366 3.264941 2.146476 2.139074 3.568197 4.504443 5.098599 3.052233 4.114930 5.644685 4.620803 4.326840 2.835562 4.653591 6.098869 3.242288 1.077956 6.629453 7.162695 3.203060 8.020076 8.470334 8.827093 6.177015 4.980840 2.198907 3.132149 4.943681 4.709081 3.599300 5.606098 5.956422 6.543404 4.061516 5.662216 4.683557 4.646339 5.179435 4.123837 4.734195 4.217420 0.000000 4.876370 6.289990 8.815598 7.004565 6.993624 6.488070 5.723483 7.967843 7.222654 4.601871 5.651516 9.115557 8.672898 3.458814 7.615563 2.734593 2.153596 7.538355 6.358011 1.085264 3.388890 7.215272 2.141710 3.872563 3.377247 7.978702 6.868188 4.437067 5.199860 5.181427 6.705093 5.338895 9.695192 8.854232 9.842697 8.060935 9.316156 9.388178 3.043182 4.110051 2.468349 3.694349 8.258056 6.119309 0.000000 4.876020 5.340328 8.860667 6.719943 7.993464 8.501081 5.623196 6.866418 5.611722 4.574762 6.404728 8.094317 7.266472 3.408239 7.829199 2.733755 2.153832 9.020566 7.702332 3.388890 1.085336 9.265011 3.872438 2.141479 3.377204 5.999589 4.871554 5.229493 4.439236 5.947404 7.332549 6.762163 8.972714 8.040384 8.377950 6.654562 7.423781 8.269649 4.036198 2.974166 3.709782 2.492057 9.590357 7.112334 4.291521 0.000000 12.363743 6.936750 5.100435 5.503595 3.245824 2.156258 5.612902 6.936363 7.684999 5.881235 4.874472 7.314062 7.612673 6.777174 4.606812 7.473811 8.560624 2.200853 3.175954 8.516067 9.821269 1.079223 9.712033 10.885497 10.817789 8.589734 8.066591 5.045236 6.568282 5.625938 4.932213 3.923967 6.950763 7.168478 8.400430 7.535637 8.680781 7.413339 6.385275 7.637765 6.850592 8.043875 2.761872 4.191546 7.676403 10.084281 0.000000 2.873366 8.036176 11.114311 9.161661 9.348963 8.891493 7.765449 9.975002 9.001057 6.770654 7.601800 11.041497 10.747503 5.390969 9.899948 4.687882 3.417219 9.821912 8.799806 2.157765 3.870204 9.519542 1.083071 3.405887 2.153492 9.573235 8.636716 6.793197 7.324170 6.889676 8.584872 7.428240 11.731988 10.670427 11.673180 10.171262 11.262828 11.557625 4.936575 5.667565 4.743061 5.483656 10.448676 8.579907 2.471963 4.955493 9.887108 0.000000 2.872617 7.316030 11.150509 8.945971 10.120194 10.453957 7.692115 9.118289 7.766432 6.752566 8.178600 10.213729 9.646888 5.358961 10.065835 4.687622 3.417568 11.002740 9.817006 3.870411 2.157897 11.156266 3.405691 1.083082 2.153422 7.996589 7.149907 7.336486 6.804726 7.484126 9.084601 8.510908 11.141833 10.004789 10.466199 9.095707 9.753445 10.667891 5.604903 4.905683 5.493669 4.756328 11.532593 9.315556 4.955626 2.472209 11.857288 4.298327 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3811099 0.0801817 0.0707471 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= 1.34D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 6.96D-07 NBFU= 701 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 713 713 713 713 713 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.77963416821 -1513.77963417 1 1.508074957963e+03 -8.178195935566e+03 2.839185385523e+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 5.0915 243.51 0.0095 0.000 94 98 0.35004 95 97 0.24805 96 97 0.54964 -1513.59252396 2 Singlet-A 5.3842 230.27 0.0223 0.000 95 98 0.18983 95 99 0.58163 95 101 0.15383 96 99 -0.25933 3 Singlet-A 5.5847 222.01 0.2741 0.000 94 97 -0.24965 95 98 0.24961 96 98 0.59762 4 Singlet-A 5.6630 218.94 0.0020 0.000 95 97 0.63570 96 97 -0.29304 5 Singlet-A 5.7146 216.96 0.0006 0.000 89 99 0.11451 91 99 -0.27459 92 99 -0.26232 93 99 0.14286 95 98 0.45692 96 98 -0.20358 96 99 0.16892 6 Singlet-A 5.7227 216.65 0.0003 0.000 89 99 -0.12101 91 99 0.28809 92 99 0.27306 93 99 -0.15869 95 98 0.41180 95 99 -0.23413 96 98 -0.16323 7 Singlet-A 5.8074 213.49 0.0014 0.000 95 100 0.21238 95 102 0.17660 96 99 -0.11229 96 100 0.46883 96 102 0.38622 96 106 -0.10293 8 Singlet-A 5.8532 211.82 0.0127 0.000 91 99 0.15283 92 99 0.11314 95 99 0.24588 96 99 0.60464 9 Singlet-A 6.0878 203.66 0.0120 0.000 95 100 0.45785 95 102 -0.21642 95 103 0.15305 95 104 -0.26779 96 100 -0.26874 96 102 0.16390 96 104 0.11235 10 Singlet-A 6.0944 203.44 0.0039 0.000 95 100 -0.20253 95 102 0.17122 95 103 0.19739 96 100 -0.22808 96 102 0.25802 96 103 0.49756 PT76600.200S Mon Dec 6 10:10:57 2021 GINC-CIBELES2-323 PAULAPLA 06-Dec-2021 0 Electronic spectrum oxpoconazole CONF255 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.7796342 RMSD=2.380e-09 PG=C01 [X(C19H24Cl1N3O2)] 0 -6.4767908762 3.8691252388 1.1534629119 0 2.1011143437 0.9736411341 0.8688335507 0 4.4396054114 -2.455847329 -0.7964304774 0 2.930684226 -0.8389311357 -0.2319139538 0 2.3199518924 -3.1316496074 -0.2346552312 0 0.7053443095 -4.5823186635 -0.6925290195 0 1.6826452304 -0.3306159008 0.4655613531 0 3.8842194327 0.297035412 -0.4851209421 0 2.9696844941 1.4816762016 -0.1423127642 0 0.5078845521 -0.2359427161 -0.5254862247 0 1.3404430469 -1.0835745857 1.7432845931 0 5.0634219579 0.2440688348 0.4956965397 0 4.3457265687 0.3538374864 -1.9403903124 0 -0.6803745768 0.5725996412 0.0016778135 0 3.3216102378 -2.104819513 -0.4404850314 0 -1.7968858191 0.6895645296 -1.0521449915 0 -2.9797559945 1.4754458935 -0.5399522554 0 2.4057140018 -4.1296886016 0.7216535135 0 1.2915174723 -3.4702720641 -1.0752028977 0 -4.0406963158 0.8353425455 0.1103438429 0 -3.0192780596 2.8697582485 -0.654996689 0 1.3898361559 -4.9976244708 0.435684857 0 -5.1138710697 1.5563508177 0.6317756868 0 -4.0820845181 3.6109771261 -0.1414165003 0 -5.1187743715 2.940412426 0.4985801572 0 3.518757255 2.3244595693 0.2753283099 0 2.4000391265 1.8195929061 -1.015038977 0 0.1766228723 -1.2468406755 -0.7631419394 0 0.8690461315 0.2058173262 -1.4586546735 0 0.6836065891 -0.4515218432 2.3431551996 0 2.2455382733 -1.2840348098 2.3185887244 0 0.8222423892 -2.0193684612 1.5410682163 0 5.6504409477 -0.6636816592 0.3609871043 0 4.7052539172 0.2858520584 1.5273029623 0 5.7145013507 1.1048375134 0.3208493065 0 3.4932753758 0.2888172573 -2.6212666999 0 4.8517777408 1.3079151014 -2.1146890218 0 5.0439304649 -0.4503005555 -2.1709885812 0 -1.0908262824 0.1022218449 0.9005888379 0 -0.3501446583 1.5745388048 0.2906391953 0 -2.1214869446 -0.3138161963 -1.3466515827 0 -1.3944083884 1.1724295735 -1.9489970979 0 3.1508720235 -4.1060825745 1.4993846219 0 1.0480859774 -2.8830370819 -1.9457684088 0 -4.0345623245 -0.2451689024 0.211608884 0 -2.2092818423 3.3900315456 -1.1561710552 0 1.1103823285 -5.8912123073 0.9724601821 0 -5.9304759753 1.0482723211 1.1298266379 0 -4.1027143179 4.6893259538 -0.2404388012 Gaussian 16 6-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/CONF255/ #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 CONF255 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 2317.2184340968 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 -0.0593788344 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 9.057886 0.000000 12.766169 4.472475 0.000000 10.610639 2.277114 2.282529 0.000000 11.327860 4.256641 2.294609 2.372669 0.000000 11.243561 5.937568 4.298533 4.379184 2.218343 0.000000 9.202577 1.427876 3.702710 1.517385 2.956730 4.513676 0.000000 11.081305 2.338900 2.825550 1.504581 3.776976 5.827209 2.478845 0.000000 9.829285 1.426510 4.253543 2.322664 4.659770 6.496307 2.304427 1.535339 0.000000 8.273823 2.438360 4.523253 2.513909 3.428307 4.354064 1.539870 3.418382 3.026135 0.000000 9.272878 2.361233 4.235339 2.547573 3.011029 4.310191 1.522047 3.652762 3.576369 2.561046 0.000000 12.114050 3.073560 3.057497 2.500175 4.410841 6.610502 3.429405 1.534707 2.514451 4.693202 4.144838 0.000000 11.792203 3.648860 3.035092 2.518717 4.377433 6.259008 3.653640 1.527751 2.529544 4.132654 4.966623 2.541979 0.000000 6.766988 2.940999 6.001888 3.884164 4.772764 5.382873 2.571935 4.598742 3.764317 1.530883 3.140034 5.774356 5.392697 0.000000 11.586084 3.561017 1.224676 1.341193 1.449160 3.611977 2.579714 2.467271 3.616035 3.378902 3.120387 3.070443 3.056718 4.835283 0.000000 6.072547 4.354913 6.989480 5.035772 5.676118 5.846643 3.930819 5.722810 4.916851 2.538878 4.560842 7.046851 6.215576 1.539747 5.863592 0.000000 4.563618 5.296388 8.400463 6.354883 7.028900 7.092232 5.100088 6.964612 5.962717 3.884932 5.515966 8.202534 7.542011 2.528962 7.248132 1.509680 0.000000 11.961036 5.114530 3.040236 3.466117 1.384906 2.257442 3.875741 4.820598 5.705429 4.507590 3.384870 5.122912 5.563464 5.670434 2.507893 6.635767 7.874800 0.000000 10.916974 4.917630 3.319221 3.212781 1.370716 1.314034 3.519144 4.611172 5.311151 3.373004 3.693588 5.521894 4.969965 4.625240 2.527569 5.181024 6.556706 2.214714 0.000000 4.028212 6.190014 9.141646 7.177777 7.504259 7.247107 5.851690 7.965466 7.044645 4.716092 5.941835 9.131433 8.646933 3.372329 7.946793 2.531268 1.399361 8.159745 6.955310 0.000000 4.027860 5.668839 9.166080 7.023918 8.043691 8.331127 5.797079 7.369263 6.169059 4.701386 6.355137 8.576035 7.888307 3.343446 8.062215 2.530852 1.399609 8.962029 7.678250 2.401643 0.000000 11.875112 6.029059 4.156902 4.484934 2.190053 1.383429 4.676280 5.924800 6.694127 4.937135 4.126990 6.401108 6.559052 5.958316 3.587164 6.686775 7.870568 1.366418 2.150640 7.976217 9.084359 0.000000 2.734709 7.242359 10.459752 8.437903 8.831182 8.561560 7.055558 9.154178 8.120878 6.012962 7.061362 10.262451 9.876541 4.584832 9.258037 3.819594 2.435968 9.427793 8.319238 1.394076 2.787139 9.235326 0.000000 2.734588 6.797654 10.481155 8.305950 9.298268 9.505435 7.009757 8.634949 7.366232 6.001176 7.415842 9.766385 9.212669 4.563315 9.358123 3.819190 2.436073 10.136781 8.938213 2.787336 1.393818 10.216799 2.425675 0.000000 1.770759 7.492134 11.052570 8.922491 9.630276 9.588044 7.547187 9.434459 8.243896 6.541960 7.711242 10.533157 10.110179 5.054982 9.878072 4.301861 2.792862 10.327343 9.201386 2.396727 2.396584 10.265398 1.390465 1.390676 0.000000 10.152246 2.046135 4.984773 3.257325 5.609487 7.520347 3.233716 2.195972 1.089123 4.032656 4.302865 2.600495 3.078415 4.558136 4.491077 5.717616 6.604255 6.564610 6.353223 7.706493 6.626369 7.626987 8.674060 7.720207 8.662343 0.000000 9.364886 2.086616 4.742047 2.821811 5.013005 6.630270 2.707440 2.191298 1.095598 2.836395 4.142400 3.443575 2.605842 3.475292 4.071906 4.346553 5.411686 6.197587 5.405100 6.611982 5.531860 7.042696 7.696762 6.781608 7.751118 1.780862 0.000000 8.608972 3.361183 4.431233 2.834334 2.902699 3.377861 2.148786 4.025807 3.953660 1.090013 2.768268 5.261966 4.618388 2.151687 3.275848 2.779914 4.174133 3.935007 2.506795 4.783748 5.212664 4.120370 6.147601 6.490110 6.867770 5.000247 3.796057 0.000000 8.614192 2.743127 4.502432 2.616628 3.839530 4.851803 2.156922 3.169757 2.788055 1.093798 3.483843 4.627498 3.513017 2.160510 3.520054 2.739791 4.155629 5.090354 3.720101 5.192651 4.781371 5.561974 6.479903 6.151742 6.867516 3.810028 2.268261 1.753112 0.000000 8.447168 2.492798 5.289787 3.439538 4.062735 5.126337 2.130271 4.336289 3.891138 2.882092 1.091224 4.804137 5.692845 2.896858 4.176255 4.356947 5.044377 4.373080 4.600824 5.381496 5.807854 4.980387 6.369546 6.737122 6.969598 4.474378 4.402451 3.246328 3.862673 0.000000 10.197627 2.686959 3.986279 2.678172 3.152503 4.724162 2.158603 3.611903 3.772212 3.493809 1.091035 3.687615 5.023178 4.168469 3.073126 5.621222 6.564274 3.267048 4.148206 6.991770 7.335837 4.250682 8.066848 8.369682 8.682827 4.337883 4.557351 3.711988 4.287419 1.770116 0.000000 9.386186 3.323480 4.328941 2.997069 2.575558 3.401667 2.179196 4.341299 4.438760 2.747740 1.088638 4.919711 5.492504 3.368364 3.190720 4.574156 5.567725 2.762657 3.028236 5.817604 6.594205 3.227080 6.989279 7.654017 7.809090 5.267080 4.874500 2.514559 3.735235 1.766552 1.780737 0.000000 12.970895 3.941631 2.453079 2.789143 4.187817 6.396842 3.983123 2.181379 3.470206 5.235903 4.545672 1.089380 2.834425 6.460396 2.853540 7.700058 8.936882 4.761464 5.379573 9.809589 9.417083 6.077943 10.994193 10.641765 11.357131 3.671567 4.315694 5.618401 5.189303 5.351957 3.976230 5.151891 0.000000 11.748095 2.772757 3.603779 2.740270 4.524763 6.680271 3.262436 2.173493 2.688831 4.701502 3.639221 1.092814 3.486944 5.604886 3.391455 7.006737 8.046618 5.043209 5.703955 8.877013 8.432520 6.332357 9.941396 9.542452 10.228220 2.670419 3.758973 5.301300 4.861979 4.169290 3.023389 4.515751 1.776312 0.000000 12.528453 3.657057 3.943621 3.439974 5.457048 7.646067 4.282211 2.156864 2.809012 5.442686 5.093609 1.093343 2.747863 6.424919 4.075225 7.647124 8.744624 6.205561 6.514858 9.761190 8.963600 7.480372 10.842241 10.122624 10.989121 2.512139 3.644329 6.113389 5.239590 5.641088 4.661693 5.931593 1.770134 1.773372 0.000000 11.245862 3.819410 3.429104 2.701357 4.332689 5.934691 3.631885 2.171641 2.800406 3.685136 5.056427 3.490390 1.092929 4.937583 3.242649 5.532499 6.902180 5.646335 4.622640 8.032504 7.276045 6.458783 9.288267 8.635536 9.535817 3.540445 2.473541 4.100129 2.871434 5.752202 5.332249 5.457762 3.801902 4.321982 3.775683 0.000000 12.065533 4.071768 4.009189 3.441568 5.445586 7.342364 4.402940 2.147915 2.731801 4.876317 5.738698 2.826778 1.093952 5.968618 4.097698 6.761367 7.990043 6.602696 6.048724 9.178790 8.156199 7.632121 10.340162 9.434606 10.435810 2.919330 2.735337 5.496411 4.184155 6.351507 5.758875 6.377502 3.264051 3.785523 2.591791 1.772205 0.000000 12.745055 4.464112 2.505362 2.894279 4.284750 6.171122 4.273635 2.178438 3.485765 4.830046 5.425716 2.755674 1.089634 6.207614 2.949316 7.024804 8.411202 5.372659 4.939795 9.454512 8.850783 6.389468 10.726746 10.193002 11.041019 4.001239 3.671348 5.129054 4.285740 6.276139 5.355597 5.836436 2.612334 3.786025 3.012868 1.775831 1.769580 0.000000 6.577395 3.308907 6.325288 4.282625 4.835298 5.263950 2.840553 5.168097 4.413421 2.168853 2.833253 6.169184 6.139265 1.094425 5.112642 2.157930 2.743895 5.492438 4.726735 3.140651 3.714570 5.690189 4.286215 4.727025 4.943815 5.155342 4.336489 2.488855 3.068854 2.352922 3.881206 2.927660 6.806061 5.832755 6.903175 5.783794 6.772011 6.882958 0.000000 6.598893 2.589219 6.353537 4.106305 5.436319 6.323573 2.791495 4.490396 3.349229 2.163358 3.468981 5.578432 5.340301 1.093816 5.249191 2.163171 2.759449 6.349704 5.478202 3.768168 3.113855 6.800140 4.775960 4.273304 4.964744 3.940941 3.054236 3.057470 2.533743 3.063721 4.361375 3.981738 6.404811 5.361633 6.082883 4.990406 5.737307 6.265432 1.757374 0.000000 6.535767 4.939259 6.923798 5.200271 5.376160 5.161295 4.213765 6.097859 5.531207 2.755716 4.703742 7.438306 6.528640 2.163453 5.801391 1.094931 2.142160 6.271708 4.656769 2.669600 3.379284 6.119164 4.045499 4.549784 4.793602 6.434569 5.010549 2.548004 3.037409 4.637045 5.783271 4.462441 7.965005 7.431259 8.136083 5.789073 7.200438 7.213970 2.507078 3.063374 0.000000 6.536669 4.494259 6.966241 5.069553 5.938058 6.253383 4.190167 5.547356 4.733397 2.761995 5.118780 6.967206 5.798217 2.162122 5.937744 1.095213 2.142558 7.048813 5.434371 3.370067 2.682455 7.176928 4.543367 4.054314 4.794507 5.514888 3.960925 3.118856 2.509582 5.037652 6.123375 5.223186 7.637881 7.076479 7.462799 5.012202 6.249852 6.643398 3.059027 2.503627 1.760792 0.000000 12.506618 5.225244 3.107230 3.704073 2.155654 3.318417 4.180745 4.885029 5.826753 5.105239 3.531670 4.856856 5.757657 6.229899 2.792365 7.347710 8.537971 1.077350 3.238820 8.835484 9.558999 2.242220 10.055937 10.703313 10.910626 6.556335 6.480718 4.705364 5.705191 4.489450 3.074846 3.127080 4.403853 4.658967 5.925777 6.034248 6.728000 5.515438 6.005030 6.781419 7.090767 7.772619 0.000000 10.574531 4.889256 3.606366 3.264941 2.146476 2.139074 3.568197 4.504443 5.098599 3.052233 4.114930 5.644685 4.620803 4.326840 2.835562 4.653591 6.098869 3.242288 1.077956 6.629453 7.162695 3.203060 8.020076 8.470334 8.827093 6.177015 4.980840 2.198907 3.132149 4.943681 4.709081 3.599300 5.606098 5.956422 6.543404 4.061516 5.662216 4.683557 4.646339 5.179435 4.123837 4.734195 4.217420 0.000000 4.876370 6.289990 8.815598 7.004565 6.993624 6.488070 5.723483 7.967843 7.222654 4.601871 5.651516 9.115557 8.672898 3.458814 7.615563 2.734593 2.153596 7.538355 6.358011 1.085264 3.388890 7.215272 2.141710 3.872563 3.377247 7.978702 6.868188 4.437067 5.199860 5.181427 6.705093 5.338895 9.695192 8.854232 9.842697 8.060935 9.316156 9.388178 3.043182 4.110051 2.468349 3.694349 8.258056 6.119309 0.000000 4.876020 5.340328 8.860667 6.719943 7.993464 8.501081 5.623196 6.866418 5.611722 4.574762 6.404728 8.094317 7.266472 3.408239 7.829199 2.733755 2.153832 9.020566 7.702332 3.388890 1.085336 9.265011 3.872438 2.141479 3.377204 5.999589 4.871554 5.229493 4.439236 5.947404 7.332549 6.762163 8.972714 8.040384 8.377950 6.654562 7.423781 8.269649 4.036198 2.974166 3.709782 2.492057 9.590357 7.112334 4.291521 0.000000 12.363743 6.936750 5.100435 5.503595 3.245824 2.156258 5.612902 6.936363 7.684999 5.881235 4.874472 7.314062 7.612673 6.777174 4.606812 7.473811 8.560624 2.200853 3.175954 8.516067 9.821269 1.079223 9.712033 10.885497 10.817789 8.589734 8.066591 5.045236 6.568282 5.625938 4.932213 3.923967 6.950763 7.168478 8.400430 7.535637 8.680781 7.413339 6.385275 7.637765 6.850592 8.043875 2.761872 4.191546 7.676403 10.084281 0.000000 2.873366 8.036176 11.114311 9.161661 9.348963 8.891493 7.765449 9.975002 9.001057 6.770654 7.601800 11.041497 10.747503 5.390969 9.899948 4.687882 3.417219 9.821912 8.799806 2.157765 3.870204 9.519542 1.083071 3.405887 2.153492 9.573235 8.636716 6.793197 7.324170 6.889676 8.584872 7.428240 11.731988 10.670427 11.673180 10.171262 11.262828 11.557625 4.936575 5.667565 4.743061 5.483656 10.448676 8.579907 2.471963 4.955493 9.887108 0.000000 2.872617 7.316030 11.150509 8.945971 10.120194 10.453957 7.692115 9.118289 7.766432 6.752566 8.178600 10.213729 9.646888 5.358961 10.065835 4.687622 3.417568 11.002740 9.817006 3.870411 2.157897 11.156266 3.405691 1.083082 2.153422 7.996589 7.149907 7.336486 6.804726 7.484126 9.084601 8.510908 11.141833 10.004789 10.466199 9.095707 9.753445 10.667891 5.604903 4.905683 5.493669 4.756328 11.532593 9.315556 4.955626 2.472209 11.857288 4.298327 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3811099 0.0801817 0.0707471 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= 1.08D-06 NBF= 1199 NBsUse= 1197 1.00D-06 EigRej= 8.70D-07 NBFU= 1197 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1314 1314 1314 1314 1314 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.78604022332 -1513.85421000640 -0.068169783076 -1513.85414158019 0.000068426201 -1513.85452597633 -0.000384396136 -1513.85457808403 -0.000052107700 -1513.85458280274 -0.000004718705 -1513.85458345622 -0.000000653480 -1513.85458349770 -0.000000041488 -1513.85458350453 -0.000000006830 -1513.85458350483 -0.000000000295 -1513.85458350507 -0.000000000244 -1513.85458350485 0.000000000220 -1513.85458350 12 1.507755525417e+03 -8.178292232365e+03 2.839526165533e+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. PT57560.200S Mon Dec 6 10:51:02 2021 GINC-CIBELES2-323 PAULAPLA 06-Dec-2021 0 Single Point oxpoconazole CONF255 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.8545835 RMSD=2.805e-09 Dipole=0.9898667,1.6894045,0.0082303 Quadrupole=-7.7407,-6.3159823,14.0566822,21.4391433,5.1075073,-15.3686572 PG=C01 [X(C19H24Cl1N3O2)] 0 -6.4767908762 3.8691252388 1.1534629119 0 2.1011143437 0.9736411341 0.8688335507 0 4.4396054114 -2.455847329 -0.7964304774 0 2.930684226 -0.8389311357 -0.2319139538 0 2.3199518924 -3.1316496074 -0.2346552312 0 0.7053443095 -4.5823186635 -0.6925290195 0 1.6826452304 -0.3306159008 0.4655613531 0 3.8842194327 0.297035412 -0.4851209421 0 2.9696844941 1.4816762016 -0.1423127642 0 0.5078845521 -0.2359427161 -0.5254862247 0 1.3404430469 -1.0835745857 1.7432845931 0 5.0634219579 0.2440688348 0.4956965397 0 4.3457265687 0.3538374864 -1.9403903124 0 -0.6803745768 0.5725996412 0.0016778135 0 3.3216102378 -2.104819513 -0.4404850314 0 -1.7968858191 0.6895645296 -1.0521449915 0 -2.9797559945 1.4754458935 -0.5399522554 0 2.4057140018 -4.1296886016 0.7216535135 0 1.2915174723 -3.4702720641 -1.0752028977 0 -4.0406963158 0.8353425455 0.1103438429 0 -3.0192780596 2.8697582485 -0.654996689 0 1.3898361559 -4.9976244708 0.435684857 0 -5.1138710697 1.5563508177 0.6317756868 0 -4.0820845181 3.6109771261 -0.1414165003 0 -5.1187743715 2.940412426 0.4985801572 0 3.518757255 2.3244595693 0.2753283099 0 2.4000391265 1.8195929061 -1.015038977 0 0.1766228723 -1.2468406755 -0.7631419394 0 0.8690461315 0.2058173262 -1.4586546735 0 0.6836065891 -0.4515218432 2.3431551996 0 2.2455382733 -1.2840348098 2.3185887244 0 0.8222423892 -2.0193684612 1.5410682163 0 5.6504409477 -0.6636816592 0.3609871043 0 4.7052539172 0.2858520584 1.5273029623 0 5.7145013507 1.1048375134 0.3208493065 0 3.4932753758 0.2888172573 -2.6212666999 0 4.8517777408 1.3079151014 -2.1146890218 0 5.0439304649 -0.4503005555 -2.1709885812 0 -1.0908262824 0.1022218449 0.9005888379 0 -0.3501446583 1.5745388048 0.2906391953 0 -2.1214869446 -0.3138161963 -1.3466515827 0 -1.3944083884 1.1724295735 -1.9489970979 0 3.1508720235 -4.1060825745 1.4993846219 0 1.0480859774 -2.8830370819 -1.9457684088 0 -4.0345623245 -0.2451689024 0.211608884 0 -2.2092818423 3.3900315456 -1.1561710552 0 1.1103823285 -5.8912123073 0.9724601821 0 -5.9304759753 1.0482723211 1.1298266379 0 -4.1027143179 4.6893259538 -0.2404388012