Gaussian 16 GINC-BELVIS5 PAULAPLA Optimization oxpoconazole CONF227 octanol EM64L-G16RevC.01 7-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 49 49 96 96 702 (5D, 7F) 6-311+G(d,p) 141 141 C1[X(C19H24ClN3O2)] C1[X(C19H24ClN3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 337.67519999999973 0 1 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2933017/Gau-1504.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2933017/" chk=/home/paulapla/almacen/ADAMA/censo_results/oxpoconazole/octanol/CONF227/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 CONF227 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 1.7347 1.4049 1.4053 1.212 1.4988 1.4816 1.3358 1.4347 1.3749 1.3592 1.3009 1.368 1.5337 1.5195 1.5269 1.5267 1.5212 1.089 1.0975 1.524 1.0906 1.0927 1.09 1.09 1.0869 1.0879 1.0908 1.0908 1.087 1.0908 1.0911 1.5337 1.0927 1.0922 1.5028 1.0925 1.0928 1.3919 1.393 1.3602 1.0768 1.0791 1.3875 1.0836 1.3862 1.0837 1.0787 1.3847 1.0817 1.3864 1.0817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 107.8424 110.4136 128.6055 120.507 126.145 125.6188 106.8859 105.7911 101.5963 110.829 106.7322 111.0565 113.4277 112.5602 98.9283 111.7315 113.1797 110.4606 110.3664 111.5257 103.9668 109.0681 111.8104 112.7161 111.3106 107.9766 114.5518 108.4213 109.4908 108.8082 109.1376 106.0888 109.3647 111.3192 112.4624 107.5981 106.9626 108.927 111.7371 111.6212 109.6423 108.3051 107.5901 107.7823 112.6789 111.4452 108.9435 108.5643 107.4734 107.5326 111.4559 110.9778 110.278 107.9738 109.4562 106.5481 125.6479 118.2291 116.1022 112.5084 108.8617 109.1458 110.0193 109.4697 106.6604 121.0908 120.76 118.0725 105.2942 122.6842 131.9989 111.5837 122.0465 126.3509 121.4875 119.7441 118.7683 121.3608 119.8838 118.7554 110.396 122.0526 127.5509 119.0401 120.2082 120.7517 119.1611 120.2258 120.6131 119.5876 119.5367 120.8756 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33.3393 -84.7268 152.3851 -43.9693 -164.4335 76.2227 -10.2936 107.6086 -124.4494 161.7166 -80.3812 47.5608 -13.8832 102.4469 -130.6587 173.3595 -70.3104 56.5841 -163.5813 18.1141 7.7222 -170.5823 -99.6023 78.834 65.364 -116.1997 169.0461 -9.4096 1.7763 -176.6794 -169.719 11.7653 -2.3635 179.1208 1.8932 -179.6689 -0.7088 179.0433 -47.2033 -168.9217 75.7544 -159.3468 78.9348 -36.3891 72.243 -49.4754 -164.7993 50.7769 -67.9852 169.4584 161.8172 43.0551 -79.5013 -71.0235 170.2144 47.6579 33.4941 151.4684 -87.0351 -83.8061 34.1682 155.6648 152.3974 -89.6283 31.8683 65.5213 -55.9275 -175.2864 174.6103 53.1614 -66.1974 -62.2647 176.2865 56.9276 -76.076 46.2582 164.7485 174.1057 -63.5601 54.9302 50.927 173.2612 -68.2485 -169.5262 -49.1426 68.6878 -48.0196 72.364 -169.8056 67.3258 -172.2905 -54.4601 -54.2675 -176.4866 67.4534 -176.4015 61.3794 -54.6806 67.9932 -54.2259 -170.2859 102.7411 -74.0128 -135.6963 47.5497 -18.7955 164.4506 -176.4109 3.4864 0.4279 -179.6748 176.5355 -3.4915 -0.3142 179.6588 -0.6939 179.5711 177.557 -2.178 -0.1066 179.8018 179.9951 -0.0965 -0.1172 179.8475 179.9095 -0.1258 179.771 -0.3427 -0.1369 179.7494 -179.661 0.4527 0.3745 -179.5119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2453.1669936778 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= 1.17D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 6.64D-07 NBFU= 701 Berny optimization. local minimum Step number 33 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00001 0.00135 0.00181 0.00295 0.00364 0.00425 0.00555 0.00711 0.00757 0.01172 0.01482 0.01567 0.01750 0.02092 0.02160 0.02222 0.02245 0.02248 0.02263 0.02272 0.02276 0.02374 0.02454 0.02550 0.02831 0.03474 0.03725 0.04156 0.04276 0.04371 0.04725 0.04919 0.05114 0.05325 0.05414 0.05527 0.05546 0.05576 0.05710 0.05842 0.05947 0.06066 0.06513 0.07167 0.07606 0.07676 0.08349 0.08367 0.08898 0.09475 0.10165 0.11453 0.12041 0.12244 0.12857 0.12964 0.14659 0.15386 0.15561 0.15802 0.15907 0.15924 0.15984 0.15993 0.15999 0.16000 0.16006 0.16009 0.16029 0.16063 0.16144 0.16226 0.16595 0.18059 0.18307 0.20118 0.21213 0.21745 0.22009 0.22176 0.22984 0.23449 0.24181 0.24733 0.25076 0.25644 0.26032 0.26642 0.28068 0.28770 0.29634 0.29763 0.29945 0.30378 0.30777 0.31390 0.32451 0.33381 0.33832 0.34123 0.34510 0.34535 0.34544 0.34636 0.34656 0.34696 0.34719 0.34736 0.34767 0.34835 0.34847 0.35021 0.35081 0.35236 0.35402 0.35545 0.35583 0.35760 0.35805 0.36115 0.36249 0.36483 0.37490 0.39934 0.41655 0.43095 0.43176 0.44923 0.46750 0.47084 0.47504 0.47952 0.49577 0.50453 0.52182 0.53684 0.61625 0.65549 0.98032 1.06538 -6.86886827e-06 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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1.90320 1.86684 2.19081 2.05814 2.03423 1.96424 1.89388 1.91218 1.91024 1.91336 1.86734 2.11954 2.10074 2.06169 1.83942 2.12908 2.31392 1.94504 2.12546 2.21242 2.11978 2.08758 2.07581 2.11933 2.08782 2.07602 1.92657 2.12577 2.23081 2.07301 2.10598 2.10420 2.07364 2.10653 2.10302 2.08301 2.08128 2.11890 0.64007 -1.38997 2.73492 -0.75395 -2.84519 1.35135 -0.29325 1.74471 -2.27984 2.73986 -1.50536 0.75327 -0.12608 1.89571 -2.18368 3.11259 -1.14880 1.05500 -2.98854 0.14947 0.03510 -3.11007 -1.76310 1.38179 1.17970 -1.95859 2.99596 -0.10845 0.02506 -3.07934 -3.01084 0.15429 -0.03389 3.13124 0.02757 -3.13899 -0.01095 3.12181 -0.95662 -3.08912 1.18061 -2.88864 1.26205 -0.75141 1.12569 -1.00681 -3.02026 0.86283 -1.20283 2.93659 2.79580 0.73014 -1.41363 -1.26130 2.95623 0.81246 0.50721 2.54716 -1.58804 -1.52011 0.51984 2.66782 2.58196 -1.66128 0.48671 1.10269 -1.01275 -3.09162 3.01174 0.89630 -1.18257 -1.10239 3.06536 0.98649 -1.26592 0.85761 2.93191 3.07850 -1.08116 0.99314 0.92010 3.04363 -1.16526 2.98123 -1.18617 0.86331 -1.17792 0.93786 2.98734 0.86078 2.97657 -1.25714 -1.09494 3.07160 1.03852 3.05822 0.94157 -1.09150 1.02894 -1.08771 -3.12079 1.83477 -1.25281 -2.34112 0.85448 -0.29802 2.89759 -3.08412 0.05204 0.00463 3.14080 3.08508 -0.05309 -0.00427 3.14075 -0.00915 -3.14124 3.08961 -0.04248 0.00067 3.13900 -3.13553 0.00280 -0.00139 3.14004 3.13680 -0.00496 3.13574 -0.00659 -0.00259 3.13826 -3.13539 0.00695 0.00637 -3.13448 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000021 0.000867 0.000226 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.807179e-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 1.7702 1.4275 1.4266 1.225 1.5152 1.5054 1.3402 1.4499 1.3849 1.3688 1.3142 1.3825 1.539 1.5206 1.5377 1.5343 1.5282 1.0892 1.0954 1.5312 1.0901 1.0918 1.0915 1.0908 1.0886 1.0894 1.093 1.0933 1.0896 1.093 1.094 1.5432 1.0942 1.0936 1.5118 1.0947 1.0945 1.3984 1.4006 1.3678 1.0764 1.0789 1.3951 1.085 1.3927 1.0852 1.0792 1.3895 1.0831 1.3916 1.0831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 107.5189 110.127 129.3406 120.2497 127.4934 124.6787 107.0576 105.6914 101.0777 110.5039 106.2543 109.8859 114.6868 113.6019 99.958 110.416 112.4286 110.0002 111.0949 112.2948 104.4436 108.0595 110.9484 112.3657 111.8097 109.0946 113.9355 108.543 108.1281 109.4235 109.8704 106.6776 107.7695 110.5444 112.1177 108.445 108.0797 109.7649 111.4168 110.4219 109.1824 108.9416 108.387 108.4193 111.633 110.7938 108.8574 108.9885 108.2873 108.186 112.2354 110.1163 109.6418 108.6906 109.0451 106.9619 125.5242 117.9225 116.553 112.5417 108.5117 109.5597 109.4488 109.6269 106.9914 121.4408 120.3636 118.1258 105.391 121.9874 132.5775 111.4425 121.7798 126.7621 121.4545 119.6098 118.9351 121.429 119.6237 118.9469 110.3844 121.7976 127.8157 118.7747 120.6636 120.5615 118.8105 120.6952 120.4942 119.3474 119.2487 121.4039 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 9 9 9 7 7 7 8 8 8 15 15 15 7 7 7 15 15 15 7 7 8 8 18 18 19 19 15 15 19 19 15 15 18 18 22 22 19 19 2 2 2 4 4 4 11 11 11 2 2 2 4 4 4 10 10 10 4 4 4 12 12 12 13 13 13 4 4 4 9 9 9 13 13 13 4 4 4 9 9 9 12 12 12 7 7 7 28 28 28 29 29 29 10 10 10 39 39 39 40 40 40 14 14 41 41 42 42 16 16 21 21 16 16 20 20 5 5 43 43 17 17 45 45 17 17 46 46 20 20 48 48 21 21 49 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 7 7 7 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 4 10 11 8 26 27 2 10 11 2 10 11 9 12 13 9 12 13 3 5 3 5 3 4 3 4 22 43 22 43 6 44 6 44 5 44 18 47 14 28 29 14 28 29 14 28 29 30 31 32 30 31 32 30 31 32 2 26 27 2 26 27 2 26 27 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 16 39 40 16 39 40 16 39 40 17 41 42 17 41 42 17 41 42 20 21 20 21 20 21 23 45 23 45 24 46 24 46 6 47 6 47 25 48 25 48 25 49 25 49 1 24 1 24 1 23 1 36.6759 -79.6366 156.7017 -43.1971 -163.0174 77.4274 -16.8071 99.9606 -130.6295 156.9867 -86.2456 43.1643 -7.2186 108.6226 -125.1096 178.3356 -65.8231 60.4446 -171.2422 8.5539 2.0097 -178.1942 -101.0122 79.1755 67.609 -112.2033 171.6619 -6.2046 1.433 -176.4335 -172.5156 8.8313 -1.9397 179.4071 1.5797 -179.8495 -0.6294 178.8665 -54.8137 -176.9984 67.6401 -165.5099 72.3055 -43.056 64.4945 -57.6902 -173.0517 49.4398 -68.914 168.2573 160.1898 41.836 -80.9927 -72.2655 169.3807 46.552 29.0574 145.9387 -90.991 -87.0977 29.7836 152.8539 147.9337 -95.185 27.8854 63.1721 -58.0332 -177.1447 172.5523 51.347 -67.7645 -63.1705 175.6241 56.5126 -72.5388 49.1311 167.9787 176.3769 -61.9533 56.8943 52.7088 174.3786 -66.7738 170.8083 -67.9647 49.4617 -67.4928 53.7342 171.1605 49.3156 170.5426 -72.0311 -62.7397 175.9849 59.4972 175.2182 53.9428 -62.5449 58.9486 -62.3268 -178.8145 105.1314 -71.7741 -134.1295 48.965 -17.0674 166.027 -176.7073 2.981 0.2652 179.9536 176.7618 -3.0408 -0.2446 179.9527 -0.5212 -179.9788 177.0212 -2.4365 0.0387 179.8513 -179.6517 0.161 -0.0791 179.9125 179.7248 -0.2835 179.6642 -0.3782 -0.1487 179.8089 -179.6442 0.3982 0.3642 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0632062356 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 8.024565 0.000000 8.447739 4.445879 0.000000 7.600598 2.250885 2.267250 0.000000 7.974593 4.233077 2.274315 2.351433 0.000000 9.205302 6.015423 4.131010 4.463815 2.200138 0.000000 7.667656 1.404864 3.663238 1.498780 2.930204 4.646127 0.000000 7.723203 2.311343 2.813527 1.481636 3.732094 5.888632 2.447588 0.000000 7.466560 1.405310 4.224439 2.286714 4.585420 6.629977 2.271205 1.526949 0.000000 6.471628 2.420397 4.466072 2.500101 3.264495 4.732184 1.533737 3.430293 3.026587 0.000000 8.959970 2.347726 4.183820 2.523157 3.086563 4.209578 1.519537 3.595203 3.538796 2.539608 0.000000 9.210374 3.040371 3.103992 2.490172 4.456593 6.461557 3.383208 1.526662 2.508392 4.679775 4.055653 0.000000 6.955622 3.616561 3.012434 2.506743 4.291345 6.482396 3.642109 1.521236 2.502506 4.186725 4.930241 2.519747 0.000000 6.708715 2.877961 5.945689 3.850428 4.687029 5.864037 2.572391 4.543041 3.674552 1.523955 3.204107 5.704429 5.355617 0.000000 7.936227 3.542313 1.212019 1.335785 1.434744 3.570250 2.555197 2.447237 3.576721 3.309451 3.113171 3.108293 3.019421 4.784096 0.000000 6.022672 4.372033 6.909882 5.020990 5.412188 6.269318 3.912879 5.787438 4.999088 2.526762 4.482075 7.070302 6.356704 1.533691 5.759445 0.000000 4.521523 4.913384 6.900180 5.209783 5.619042 6.652733 4.453764 5.825310 5.145085 2.957894 5.364794 7.263639 6.028000 2.524954 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4.365535 4.441997 2.744994 1.088608 5.004431 5.484390 3.368284 3.221936 4.651315 5.647763 2.942137 2.751600 6.141124 6.439633 3.243142 7.262938 7.517991 7.865945 5.271728 4.869726 2.519003 3.728038 1.764615 1.782728 0.000000 8.955804 3.970887 2.459448 2.786606 4.179507 6.025559 4.014611 2.182061 3.473370 5.218237 4.649619 1.089408 2.835923 6.462797 2.853882 7.644436 7.604124 5.393334 4.730046 7.664194 7.838883 6.358073 7.951642 8.121680 8.164370 3.662640 4.313717 5.604541 5.108598 5.460125 4.129547 5.253560 0.000000 8.939375 2.815586 3.606262 2.732538 4.505893 6.232031 3.310499 2.172300 2.692476 4.721816 3.755397 1.093007 3.487621 5.653198 3.386049 7.000809 7.115561 5.713004 4.970296 7.497866 7.193532 6.614252 7.927829 7.637191 7.980276 2.650598 3.760482 5.327388 4.825596 4.300492 3.171507 4.625668 1.776093 0.000000 8.141836 3.684770 3.948512 3.437497 5.451269 7.429158 4.304147 2.156756 2.806871 5.410850 5.177690 1.093313 2.751584 6.406483 4.075442 7.532828 7.285319 6.538603 6.160100 7.477529 7.202690 7.626635 7.591674 7.318411 7.503054 2.504168 3.624009 6.085033 5.146806 5.729837 4.791568 6.008258 1.770181 1.773460 0.000000 6.983777 4.461416 2.503275 2.896109 4.296705 6.442910 4.252790 2.179517 3.485876 4.727524 5.446659 2.758357 1.089620 6.101658 2.952161 6.830400 6.398269 4.973239 5.380805 6.038054 6.734117 6.228189 6.037916 6.740996 6.391140 4.012849 3.662471 5.018082 4.129316 6.284967 5.432061 5.845602 2.615418 3.787833 3.018649 0.000000 5.474357 3.793690 3.427470 2.705980 4.353480 6.539252 3.581001 2.171573 2.796910 3.544327 5.021533 3.491027 1.092958 4.778443 3.247432 5.273421 4.680893 4.672651 5.647768 4.294270 5.034875 6.033800 4.302015 5.048669 4.683871 3.556679 2.467372 3.952139 2.687456 5.695317 5.347893 5.407834 3.804014 4.321281 3.778216 1.776744 0.000000 5.877082 4.066109 4.007882 3.443621 5.456414 7.668491 4.377381 2.147749 2.727224 4.766392 5.748282 2.828109 1.093996 5.843985 4.099945 6.507679 5.842178 6.090100 6.588563 5.655776 5.818020 7.404097 5.454443 5.624797 5.430587 2.939323 2.704413 5.383677 4.021289 6.345766 5.822690 6.373317 3.264867 3.787300 2.595815 1.769797 1.771367 0.000000 7.830429 3.393045 6.340455 4.312611 4.856276 5.728903 2.891451 5.191282 4.447580 2.166658 2.895606 6.267699 6.077948 1.094215 5.132650 2.158979 3.467899 4.680176 5.512370 4.436225 4.157667 5.240186 5.690609 5.471978 6.104786 5.215683 4.322918 2.452751 3.063266 2.437515 3.950933 2.947210 6.901148 5.992127 6.989965 6.828618 5.655844 6.713500 0.000000 6.599708 2.540560 6.307774 4.067942 5.419950 6.798459 2.742743 4.434667 3.298233 2.160155 3.385538 5.547637 5.253492 1.093581 5.211774 2.163085 2.770888 5.481738 6.286833 3.929796 2.932580 6.346396 4.906415 4.140623 4.971476 3.901963 3.004013 3.053460 2.571986 2.956943 4.276058 3.902941 6.374166 5.355982 6.044097 6.183355 4.884169 5.647403 1.758242 0.000000 6.543146 4.942412 7.950539 5.938261 6.702103 7.718755 4.722306 6.495532 5.529522 3.481964 5.204137 7.796223 6.972665 2.157039 6.835364 1.094728 2.141497 6.242523 7.584250 3.315685 2.750725 6.924935 4.506456 4.102161 4.799471 6.213904 4.934587 3.798546 3.740293 4.781056 6.253756 5.267063 8.522095 7.722040 8.317187 7.842696 6.285189 7.412395 2.430950 2.490274 0.000000 6.540177 4.945663 6.930712 5.228521 5.554454 6.514006 4.268572 6.020832 5.444072 2.790026 4.822350 7.419061 6.327849 2.170371 5.857846 1.094501 2.143590 4.846470 6.502506 2.634518 3.411136 5.532894 4.024827 4.574364 4.797491 6.346956 4.861273 2.649565 3.006934 4.746441 5.898828 4.618566 7.961312 7.485004 8.065417 7.032960 5.525388 6.956760 2.502267 3.066127 1.759729 0.000000 8.102033 4.940329 3.592184 3.322331 2.157835 3.317167 3.596619 4.564965 5.185877 3.101743 4.071708 5.686349 4.676038 4.351959 2.849757 4.765334 5.174580 1.076449 3.238053 4.798684 6.339980 2.240942 5.696384 7.055302 6.756295 6.259771 5.112564 2.207075 3.242153 4.898599 4.666333 3.513622 5.630169 5.995804 6.591630 4.715315 4.128764 5.722480 4.578110 5.222348 5.759288 4.246095 0.000000 11.135028 5.136149 3.137967 3.645447 2.143203 2.142085 4.135503 4.827890 5.752102 5.113531 3.503296 4.786229 5.735163 6.249638 2.780354 7.460642 8.153135 3.242486 1.078903 8.277124 8.946757 3.204125 9.147913 9.762891 9.838670 6.449401 6.443780 4.760041 5.692170 4.467347 2.992992 3.171561 4.358810 4.556502 5.857062 5.517051 6.022176 6.697023 6.059264 6.702585 8.248360 7.314478 4.217039 0.000000 4.876099 5.595580 6.583248 5.311931 5.822437 7.196022 4.959905 5.785439 5.489798 3.505774 6.006659 7.314723 5.487546 3.698725 5.807474 2.745619 2.152246 5.065006 7.044053 1.085034 3.388046 6.060364 2.142028 3.871398 3.376474 6.411927 4.655725 3.385501 2.940130 6.252128 6.950394 5.887298 7.753111 7.720933 7.810993 6.091705 4.456338 6.022966 4.468288 4.363898 3.604838 2.397404 4.101119 7.893870 0.000000 4.874603 4.576232 8.123415 6.010037 7.571685 9.111162 5.023309 5.932261 4.638033 4.133422 5.950087 7.152138 6.243339 3.165173 7.184948 2.725865 2.154521 7.451278 8.623444 3.387930 1.085195 8.441806 3.872161 2.140156 3.377127 4.971585 3.839276 4.943459 3.889795 5.557147 6.800678 6.432487 8.060558 7.186164 7.336413 7.281249 5.676340 6.294578 3.960513 2.610531 2.619821 3.759519 6.892539 9.107097 4.290665 0.000000 10.688015 6.770457 5.291088 5.353816 3.245382 2.156043 5.347097 6.806366 7.408689 5.073758 5.005311 7.619769 7.206236 5.923297 4.628167 6.370088 7.229010 2.201285 3.175461 7.036906 8.482813 1.079244 8.122447 9.413640 9.234330 8.433814 7.518684 4.042991 5.623576 5.708905 5.454747 4.002949 7.416144 7.662214 8.655486 7.127283 6.812593 8.285154 5.633828 6.893344 7.111981 5.635000 2.758654 4.193445 6.207771 8.868075 0.000000 2.873421 6.703919 7.409352 6.402351 7.366094 9.062799 6.412162 6.333814 6.076436 5.224768 7.742141 7.806886 5.522226 5.547928 6.944389 4.696197 3.417759 6.821347 8.705406 2.158851 3.870116 7.987727 1.083113 3.405895 2.152757 6.781663 5.068542 5.381196 4.283919 8.044685 8.544285 7.832680 8.253360 8.447649 8.003711 6.098769 4.476830 5.687283 6.516156 5.855531 5.428163 4.709766 5.801139 9.450850 2.472493 4.955262 8.238795 0.000000 2.871963 5.879322 8.809775 6.994480 8.817015 10.650013 6.461977 6.470093 5.319582 5.665832 7.698525 7.656384 6.277006 5.206166 8.134441 4.683300 3.417981 8.743755 10.029069 3.869510 2.157039 9.919643 3.405112 1.083114 2.153916 5.439356 4.330760 6.477177 4.985255 7.516360 8.423294 8.251032 8.545199 7.962652 7.542655 7.290994 5.695985 5.977001 6.177582 4.693949 4.827528 5.528783 8.024749 10.487859 4.954494 2.470910 10.394600 4.298054 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3285068 0.1151313 0.1054413 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= 722 722 722 722 722 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 2423.6785970254 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 -0.0619637580 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 2427.2282597525 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 -0.0625575170 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 2421.6189359013 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 -0.0622160747 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 2424.2000101267 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 -0.0623141371 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 2422.6127076123 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 -0.0622491486 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 2423.1446378364 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 -0.0623537512 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 2428.1032866430 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 -0.0629642620 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 2428.9365043646 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 -0.0627889392 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 2427.7715592526 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 -0.0626176374 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 2428.0849538790 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 -0.0626725179 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 2427.9821777568 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 -0.0626637500 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 2426.8233763558 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 -0.0626072317 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 2426.5759080212 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 -0.0625899409 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 2426.6984130948 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 -0.0626185045 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 2426.8514020336 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 -0.0626303554 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 2426.6861318310 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 -0.0626061963 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 2426.7284836387 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 -0.0626275348 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 2426.6457198954 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 -0.0626287186 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 2426.6810799922 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 -0.0626087659 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 2426.6382633495 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 -0.0626033709 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 2426.5321380857 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 -0.0626209416 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 2426.3960059988 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 -0.0626207944 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 2426.5975593036 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 -0.0626061115 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 2426.5634784742 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 -0.0626197853 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 2426.6217824612 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 -0.0626068242 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 2426.6801447846 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 -0.0626062545 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 2426.4280688373 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 -0.0626157916 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 2426.0905763147 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 -0.0626150937 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 2426.6158566307 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 -0.0626047679 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 2426.2101444087 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 -0.0626263861 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 2426.1226849920 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 -0.0626181326 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 2426.0995995934 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 -0.0626159482 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= 1.40D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 8.25D-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= 722 721 721 721 722 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.04349043488 -1513.30706527286 -0.263574837976 -1513.69091047614 -0.383845203277 -1513.30463712315 0.386273352983 -1513.74102127399 -0.436384150842 -1513.77573093885 -0.034709664855 -1513.77617481534 -0.000443876488 -1513.77618608273 -0.000011267389 -1513.77618924957 -0.000003166838 -1513.77618939253 -0.000000142963 -1513.77618940667 -0.000000014139 -1513.77618940873 -0.000000002065 -1513.77618940855 0.000000000182 -1513.77618940850 0.000000000047 -1513.77618940864 -0.000000000139 -1513.77618940867 -0.000000000032 -1513.77618941 16 1.508754678236e+03 -8.450371958767e+03 2.974740482417e+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. 8.86615961e-01 -2.02404716e+00 1.68498518e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007783365 -0.000100501 -0.013185967 0.007383210 0.011018895 0.009201469 0.008496563 -0.009838035 -0.015431620 -0.000859583 -0.004056361 -0.001217089 0.000780824 0.001964957 -0.000641337 -0.002059656 -0.011570159 0.011237671 -0.007071336 -0.006121539 0.009276123 0.002589941 0.003973337 -0.006143011 -0.000068897 0.008024273 -0.011165335 -0.004081573 -0.001673680 -0.001491928 0.002378227 -0.002151825 0.005090970 0.005466983 -0.001466909 0.000022995 -0.002714000 -0.000817003 -0.004440986 0.002553363 0.002004469 0.002649695 -0.002852640 0.006981632 0.007078706 -0.001789448 0.000495942 0.003456974 -0.000286752 0.000298970 0.002805986 -0.009264714 0.004664946 -0.004649692 0.016862596 -0.001660060 0.001027237 -0.000459208 -0.004153876 0.002631098 0.002037836 0.004205500 0.001072747 -0.013400005 -0.000795965 0.000742751 -0.002092789 -0.004639998 -0.000562710 0.000390270 0.004760344 -0.002353163 0.003980291 0.000089590 0.006435384 0.001383929 -0.000233871 0.000855518 -0.000988333 -0.000847505 0.001368398 0.000647628 -0.000224718 -0.000008587 0.001385019 -0.000325917 -0.000412824 -0.000517926 0.002381953 -0.000619985 0.000965913 0.000027843 -0.002050372 -0.001332981 -0.001172641 -0.000934518 -0.001098501 -0.002085310 -0.000073355 -0.000761238 0.000582398 0.002026811 -0.000042989 0.001591174 -0.001425837 0.000766530 -0.002329840 0.000422467 -0.001623040 -0.000172499 0.001129182 0.001234840 0.001833338 -0.000661827 0.001100854 -0.000387773 0.000542328 0.000887979 0.000458138 -0.001269988 -0.000402989 0.001622450 0.000478085 -0.000317565 -0.001261366 0.000296669 0.001006200 0.000783379 -0.000092136 0.000281034 0.000531179 -0.000571807 0.000367654 -0.000700126 0.000681677 0.000831094 0.000735721 0.000678169 -0.000593487 -0.000311991 0.000185573 -0.000876838 -0.000627704 -0.000877247 -0.000438923 0.000696742 -0.001113360 0.016862596 0.004293244 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1513.78087271064 -1513.78087705757 -0.000004346925 -1513.78087707673 -0.000000019161 -1513.78087709333 -0.000000016601 -1513.78087709424 -0.000000000913 -1513.78087709441 -0.000000000174 -1513.78087709448 -0.000000000065 -1513.78087709451 -0.000000000029 -1513.78087709446 0.000000000050 -1513.78087709 9 1.508079591334e+03 -8.395698210689e+03 2.947803767534e+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) PT490863.900S Wed Dec 8 02:05:06 2021 1.85149169e+00 3.47361139e-01 1.45883561e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1513.7808771 1.545E-9 2.183E-5 7.3036966,-12.0553653,4.7516687,19.3146796,-9.3126073,8.1578715 C01 [X(C19H24Cl1N3O2)] -0.6867657 2.2392199 0.437184 0.000001339 -0.000005622 -0.000004807 0.000054251 0.000007383 -0.000003859 -0.000001055 0.000022348 0.000012290 0.000035021 -0.000033549 0.000036656 0.000046398 0.000003798 -0.000009672 -0.000008241 -0.000081475 -0.000068322 -0.000015420 -0.000017674 0.000047586 0.000000520 0.000033214 -0.000020164 -0.000015314 -0.000019369 -0.000011464 0.000011797 0.000004811 -0.000005923 -0.000020050 -0.000015170 0.000025867 0.000014571 0.000013237 0.000004892 0.000013408 -0.000002467 0.000001783 -0.000021022 -0.000000299 0.000006839 0.000004993 0.000042694 -0.000008089 0.000022975 0.000016313 0.000011377 0.000004251 -0.000008132 -0.000023820 -0.000031307 0.000002781 -0.000058432 0.000015596 0.000043389 0.000019596 -0.000000418 0.000026603 0.000031378 0.000003603 0.000005159 -0.000010968 0.000010694 0.000091487 0.000080106 -0.000007091 0.000011716 -0.000004756 0.000001822 -0.000002064 -0.000003751 0.000013657 -0.000025773 0.000039236 -0.000012095 -0.000023373 -0.000003105 0.000012265 -0.000014375 -0.000022077 -0.000059790 -0.000026449 -0.000023303 -0.000020277 -0.000009866 0.000004095 0.000000110 -0.000005831 -0.000003226 -0.000003004 0.000002044 -0.000001115 -0.000016025 0.000003367 0.000009840 -0.000011769 -0.000023704 -0.000001318 -0.000004131 0.000000100 -0.000005101 0.000000063 -0.000010797 -0.000011857 -0.000001967 -0.000007173 0.000005944 -0.000005622 -0.000009962 -0.000004639 -0.000002713 0.000004513 0.000008425 0.000001125 0.000018589 -0.000021352 -0.000011365 0.000007670 0.000004943 -0.000009871 -0.000004946 0.000003062 -0.000001060 0.000000770 -0.000015301 0.000021039 -0.000017851 0.000003959 -0.000009009 -0.000001713 -0.000001073 -0.000002350 -0.000015810 -0.000006465 0.000002228 0.000003992 -0.000001125 -0.000001027 0.000013016 0.000007605 0.000000214 0.000001978 -0.000010665 0.000000052 0.000002474 0.000000271 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-BELVIS5 PAULAPLA Optimization oxpoconazole CONF227 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 CONF227 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/CONF227/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 1.7702 1.4275 1.4266 1.225 1.5152 1.5054 1.3402 1.4499 1.3849 1.3688 1.3142 1.3825 1.539 1.5206 1.5377 1.5343 1.5282 1.0892 1.0954 1.5312 1.0901 1.0918 1.0915 1.0908 1.0886 1.0894 1.093 1.0933 1.0896 1.093 1.094 1.5432 1.0942 1.0936 1.5118 1.0947 1.0945 1.3984 1.4006 1.3678 1.0764 1.0789 1.3951 1.085 1.3927 1.0852 1.0792 1.3895 1.0831 1.3916 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 24 107.5189 110.127 129.3406 120.2497 127.4934 124.6787 107.0576 105.6914 101.0777 110.5039 106.2543 109.8859 114.6868 113.6019 99.958 110.416 112.4286 110.0002 111.0949 112.2948 104.4436 108.0595 110.9484 112.3657 111.8097 109.0946 113.9355 108.543 108.1281 109.4235 109.8704 106.6776 107.7695 110.5444 112.1177 108.445 108.0797 109.7649 111.4168 110.4219 109.1824 108.9416 108.387 108.4193 111.633 110.7938 108.8574 108.9885 108.2873 108.186 112.2354 110.1163 109.6418 108.6906 109.0451 106.9619 125.5242 117.9225 116.553 112.5417 108.5117 109.5597 109.4488 109.6269 106.9914 121.4408 120.3636 118.1258 105.391 121.9874 132.5775 111.4425 121.7798 126.7621 121.4545 119.6098 118.9351 121.429 119.6237 118.9469 110.3844 121.7976 127.8157 118.7747 120.6636 120.5615 118.8105 120.6952 120.4942 119.3474 119.2487 121.4039 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 36.6759 -79.6366 156.7017 -43.1971 -163.0174 77.4274 -16.8071 99.9606 -130.6295 156.9867 -86.2456 43.1643 -7.2186 108.6226 -125.1096 178.3356 -65.8231 60.4446 -171.2422 8.5539 2.0097 -178.1942 -101.0122 79.1755 67.609 -112.2033 171.6619 -6.2046 1.433 -176.4335 -172.5156 8.8313 -1.9397 179.4071 1.5797 -179.8495 -0.6294 178.8665 -54.8137 -176.9984 67.6401 -165.5099 72.3055 -43.056 64.4945 -57.6902 -173.0517 49.4398 -68.914 168.2573 160.1898 41.836 -80.9927 -72.2655 169.3807 46.552 29.0574 145.9387 -90.991 -87.0977 29.7836 152.8539 147.9337 -95.185 27.8854 63.1721 -58.0332 -177.1447 172.5523 51.347 -67.7645 -63.1705 175.6241 56.5126 -72.5388 49.1311 167.9787 176.3769 -61.9533 56.8943 52.7088 174.3786 -66.7738 170.8083 -67.9647 49.4617 -67.4928 53.7342 171.1605 49.3156 170.5426 -72.0311 -62.7397 175.9849 59.4972 175.2182 53.9428 -62.5449 58.9486 -62.3268 -178.8145 105.1314 -71.7741 -134.1295 48.965 -17.0674 166.027 -176.7073 2.981 0.2652 179.9536 176.7618 -3.0408 -0.2446 179.9527 -0.5212 -179.9788 177.0212 -2.4365 0.0387 179.8513 -179.6517 0.161 -0.0791 179.9125 179.7248 -0.2835 179.6642 -0.3782 -0.1487 179.8089 -179.6442 0.3982 0.3642 -179.5935 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00073 0.00155 0.00188 0.00200 0.00280 0.00324 0.00342 0.00355 0.00381 0.00704 0.01103 0.01268 0.01432 0.01550 0.01710 0.01736 0.01981 0.02033 0.02227 0.02317 0.02553 0.02614 0.02667 0.02868 0.02895 0.03492 0.03761 0.03813 0.03930 0.03997 0.04324 0.04371 0.04386 0.04468 0.04533 0.04574 0.04604 0.04644 0.04677 0.04701 0.04894 0.05377 0.05670 0.06116 0.06391 0.06552 0.06931 0.07408 0.07750 0.07834 0.08976 0.09454 0.09938 0.10074 0.10403 0.10596 0.11154 0.11424 0.11612 0.11702 0.11806 0.12103 0.12344 0.12408 0.12477 0.12517 0.12994 0.13244 0.14128 0.14561 0.14751 0.14789 0.15083 0.15181 0.15547 0.16697 0.17886 0.18151 0.18532 0.18717 0.19056 0.19271 0.19937 0.20181 0.21496 0.22070 0.22754 0.23343 0.23883 0.24119 0.24684 0.24768 0.26081 0.26944 0.27510 0.28011 0.28156 0.29179 0.29651 0.30557 0.31562 0.32241 0.32571 0.32794 0.32863 0.33007 0.33303 0.33450 0.33490 0.33646 0.33721 0.33766 0.33938 0.34102 0.34139 0.34458 0.34551 0.34644 0.34718 0.34776 0.35006 0.35345 0.35579 0.35618 0.35910 0.36044 0.36925 0.37096 0.37629 0.40059 0.40722 0.41591 0.43233 0.46013 0.46093 0.46180 0.50178 0.51136 0.57027 0.68867 0.77373 Angle between quadratic step and forces= 74.68 degrees. 1 2 3 0.03169565 0.00030516 0.00000002 0.00010851 0.00000255 0.00000255 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 3.34526 2.69758 2.69588 2.31487 2.86340 2.84474 2.53260 2.73994 2.61715 2.58672 2.48356 2.61257 2.90827 2.87345 2.90582 2.89932 2.88782 2.05829 2.06997 2.89358 2.05993 2.06323 2.06259 2.06138 2.05717 2.05868 2.06548 2.06606 2.05908 2.06539 2.06735 2.91631 2.06777 2.06657 2.85685 2.06874 2.06831 2.64258 2.64676 2.58469 2.03419 2.03883 2.63633 2.05042 2.63183 2.05072 2.03948 2.62581 2.04679 2.62971 2.04679 1.87656 1.92208 2.25742 2.09875 2.22518 2.17605 1.86851 1.84466 1.76414 1.92866 1.85449 1.91787 2.00166 1.98273 1.74460 1.92712 1.96225 1.91986 1.93897 1.95991 1.82288 1.88599 1.93642 1.96115 1.95145 1.90406 1.98855 1.89443 1.88719 1.90980 1.91760 1.86187 1.88093 1.92936 1.95682 1.89272 1.88635 1.91576 1.94459 1.92723 1.90559 1.90139 1.89171 1.89227 1.94836 1.93372 1.89992 1.90221 1.88997 1.88820 1.95888 1.92189 1.91361 1.89701 1.90320 1.86684 2.19081 2.05814 2.03423 1.96422 1.89389 1.91218 1.91024 1.91335 1.86735 2.11954 2.10074 2.06168 1.83942 2.12908 2.31391 1.94504 2.12546 2.21242 2.11978 2.08758 2.07581 2.11934 2.08783 2.07602 1.92657 2.12577 2.23081 2.07301 2.10598 2.10419 2.07363 2.10653 2.10302 2.08301 2.08128 2.11890 0.64011 -1.38992 2.73496 -0.75393 -2.84519 1.35136 -0.29334 1.74464 -2.27991 2.73994 -1.50527 0.75336 -0.12599 1.89582 -2.18357 3.11254 -1.14883 1.05496 -2.98874 0.14929 0.03508 -3.11008 -1.76300 1.38187 1.18000 -1.95832 2.99607 -0.10829 0.02501 -3.07935 -3.01096 0.15413 -0.03385 3.13125 0.02757 -3.13897 -0.01099 3.12181 -0.95668 -3.08920 1.18054 -2.88869 1.26197 -0.75147 1.12564 -1.00688 -3.02032 0.86289 -1.20278 2.93664 2.79584 0.73018 -1.41359 -1.26127 2.95625 0.81249 0.50715 2.54711 -1.58809 -1.52014 0.51982 2.66780 2.58193 -1.66129 0.48669 1.10256 -1.01287 -3.09176 3.01161 0.89617 -1.18271 -1.10253 3.06522 0.98633 -1.26604 0.85750 2.93178 3.07836 -1.08129 0.99299 0.91994 3.04348 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0.00007 0.00000 0.00005 -0.00019 0.00011 -0.00021 0.00013 -0.00007 0.00021 -0.00026 -0.00006 -0.00008 0.00015 -0.00007 0.00008 -0.00001 -0.00007 -0.00001 0.00008 0.00000 -0.00001 0.00000 -0.00011 0.00021 -0.00010 -0.00006 0.00006 0.00000 0.00004 -0.00021 0.00017 0.00520 0.00524 0.00634 0.00034 0.00039 0.00074 -0.00911 -0.01081 -0.01003 -0.01209 -0.01379 -0.01301 0.00901 0.00846 0.00815 0.01158 0.01103 0.01072 -0.00322 -0.00380 -0.00643 -0.00701 -0.01197 -0.01144 -0.00201 -0.00148 0.00827 0.01105 -0.00025 0.00253 -0.00752 -0.00757 0.00083 0.00078 -0.00103 -0.00098 0.00086 -0.00022 -0.01441 -0.01462 -0.01493 -0.01316 -0.01337 -0.01368 -0.01482 -0.01503 -0.01534 -0.00481 -0.00444 -0.00517 -0.00476 -0.00439 -0.00512 -0.00318 -0.00281 -0.00354 -0.00559 -0.00556 -0.00603 -0.00646 -0.00644 -0.00690 -0.00620 -0.00617 -0.00664 0.00217 0.00156 0.00200 0.00274 0.00214 0.00258 0.00303 0.00243 0.00287 0.00359 0.00296 0.00337 0.00303 0.00240 0.00281 0.00379 0.00317 0.00357 -0.00584 -0.00578 -0.00620 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2.05850 2.06550 2.06606 2.05921 2.06541 2.06734 2.91594 2.06760 2.06660 2.85682 2.06876 2.06831 2.64248 2.64682 2.58477 2.03393 2.03880 2.63640 2.05047 2.63168 2.05075 2.03947 2.62571 2.04681 2.62970 2.04675 1.87576 1.92180 2.25810 2.09808 2.22630 2.17610 1.86866 1.84466 1.76335 1.92722 1.85529 1.91871 2.00272 1.98211 1.74515 1.92800 1.96115 1.91885 1.93984 1.95980 1.82338 1.88585 1.93651 1.96095 1.95149 1.90380 1.98687 1.89638 1.88732 1.90973 1.91800 1.86122 1.88052 1.92968 1.95690 1.89247 1.88623 1.91611 1.94542 1.92710 1.90492 1.90149 1.89152 1.89232 1.94780 1.93363 1.90050 1.90207 1.89012 1.88828 1.95966 1.92145 1.91363 1.89689 1.90306 1.86669 2.19084 2.05805 2.03428 1.96427 1.89390 1.91224 1.91025 1.91340 1.86716 2.11965 2.10053 2.06181 1.83936 2.12929 2.31365 1.94498 2.12537 2.21256 2.11971 2.08766 2.07579 2.11927 2.08781 2.07610 1.92657 2.12576 2.23081 2.07290 2.10618 2.10410 2.07358 2.10659 2.10302 2.08305 2.08107 2.11907 0.64532 -1.38469 2.74130 -0.75358 -2.84480 1.35211 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3.13996 3.13672 -0.00508 3.13560 -0.00671 -0.00254 3.13833 -3.13525 0.00706 0.00655 -3.13433 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000021 0.146779 0.031669 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.380010e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2426.0995995934 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 -0.0626159482 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 7.336583 0.000000 8.870583 4.479720 0.000000 7.639285 2.272645 2.281339 0.000000 9.233903 4.246805 2.294832 2.373953 0.000000 11.169412 5.973064 4.180129 4.478566 2.217261 0.000000 7.599314 1.427498 3.708361 1.515244 2.957273 4.658561 0.000000 7.045975 2.343927 2.826937 1.505371 3.780087 5.917303 2.476268 0.000000 6.433909 1.426596 4.258923 2.330499 4.669262 6.682811 2.301948 1.537693 0.000000 6.700989 2.438291 4.485825 2.500172 3.461042 5.035293 1.538989 3.367013 2.993980 0.000000 9.031577 2.359019 4.287460 2.555907 2.991650 4.020327 1.520563 3.683711 3.583254 2.560172 0.000000 8.306678 3.103787 3.061286 2.496283 4.402113 6.344042 3.458585 1.534256 2.516396 4.676309 4.235983 0.000000 6.228067 3.640134 3.033205 2.521277 4.389722 6.603732 3.625231 1.528167 2.528099 4.024388 4.970827 2.543263 0.000000 6.766482 2.943918 5.975902 3.874206 4.804574 6.049839 2.573951 4.551887 3.723138 1.531214 3.144556 5.775103 5.277033 0.000000 8.480570 3.560150 1.224979 1.340192 1.449915 3.600274 2.582003 2.468796 3.622758 3.363731 3.145400 3.069102 3.059348 4.827535 0.000000 6.074230 4.315006 6.951792 5.017986 5.784083 6.956868 3.935940 5.609379 4.793503 2.552378 4.607860 6.978194 6.001900 1.543245 5.869001 0.000000 4.563993 4.581781 7.047951 5.205075 6.321705 7.809730 4.423046 5.451452 4.604932 3.073693 5.462177 6.903318 5.513818 2.540838 6.120923 1.511779 0.000000 9.011243 4.926777 3.324191 3.242441 1.384935 2.258187 3.522402 4.644340 5.354858 3.415410 3.632331 5.540759 5.010307 4.650166 2.542590 5.315734 5.907320 0.000000 10.578461 5.043567 3.060023 3.423590 1.368836 1.314244 3.833191 4.783481 5.657854 4.522460 3.325767 5.074462 5.554767 5.689506 2.496887 6.763946 7.476731 2.214482 0.000000 4.028278 5.270906 6.830160 5.341731 6.267093 7.812373 4.911059 5.577281 5.051561 3.520646 6.074085 7.100682 5.288785 3.516772 6.051524 2.538982 1.398391 5.705797 7.519265 0.000000 4.026875 4.687791 7.701646 5.740186 7.237441 8.860238 4.946526 5.662152 4.548001 3.882710 6.042536 7.006604 5.737833 3.212230 6.828416 2.527413 1.400608 7.018860 8.389237 2.400791 0.000000 10.275961 5.908978 4.288911 4.383586 2.189589 1.382515 4.494730 5.842766 6.523130 4.448564 4.172506 6.579254 6.320872 5.462219 3.603297 6.117100 6.916397 1.367759 2.149745 6.782040 8.081938 0.000000 2.734149 5.957418 7.287347 5.976009 7.120254 8.835980 5.781727 5.902587 5.418355 4.566048 7.095855 7.389772 5.306144 4.693041 6.689333 3.826455 2.436754 6.652686 8.439910 1.395085 2.787005 7.822074 0.000000 2.734504 5.441800 8.117392 6.337495 7.994951 9.782504 5.810975 5.983379 4.946802 4.852093 7.067107 7.298293 5.758455 4.465149 7.405743 3.816672 2.436312 7.817865 9.229934 2.786404 1.392706 8.982193 2.425359 0.000000 1.770234 6.015972 7.908858 6.429328 7.924339 9.753108 6.167202 6.085022 5.354238 5.121634 7.523486 7.473217 5.535599 5.059785 7.325588 4.304315 2.793772 7.637347 9.235270 2.396511 2.396686 8.847540 1.389516 1.391585 0.000000 6.714111 2.045709 4.983427 3.253069 5.602373 7.578450 3.230370 2.196696 1.089198 4.009170 4.310594 2.589875 3.093175 4.531143 4.486750 5.593721 5.333017 6.385854 6.491811 5.862689 5.018830 7.522056 6.095272 5.279569 5.808302 0.000000 5.376239 2.086249 4.757158 2.854241 5.058582 7.099252 2.710449 2.194523 1.095382 2.801720 4.140171 3.438049 2.593680 3.405084 4.100066 4.171330 3.714513 5.490925 6.190061 4.102154 3.597347 6.728919 4.370743 3.895437 4.258902 1.779551 0.000000 7.251960 3.362593 4.390210 2.822816 2.950712 4.279706 2.150289 3.977855 3.927223 1.090065 2.773529 5.249140 4.506471 2.154759 3.261160 2.848173 3.538327 2.547775 3.989832 3.728998 4.600484 3.510405 4.872802 5.573245 5.667879 4.979553 3.769458 0.000000 5.720451 2.732598 4.422872 2.584199 3.871784 5.687258 2.146199 3.074900 2.734709 1.091815 3.475072 4.552206 3.353369 2.161746 3.480485 2.713710 2.654338 3.800467 5.100836 2.824595 3.406533 5.004680 3.665782 4.134288 4.224055 3.765871 2.226176 1.750261 0.000000 9.162114 2.486568 5.338247 3.442563 4.048135 4.876759 2.125192 4.359188 3.886162 2.876859 1.091474 4.899277 5.682125 2.897169 4.197347 4.396084 5.380451 4.540318 4.321504 6.214716 5.833342 4.992782 7.286681 6.959221 7.596659 4.476103 4.375982 3.249280 3.850966 0.000000 9.723733 2.686585 4.074992 2.697357 3.111824 4.056359 2.160141 3.677732 3.798856 3.494571 1.090836 3.821248 5.078277 4.173304 3.113355 5.660119 6.427180 4.074800 3.159879 7.000165 6.916999 4.527855 7.932888 7.857517 8.307281 4.361129 4.576792 3.717771 4.279040 1.770493 0.000000 9.427695 3.321200 4.383487 3.008026 2.570769 3.154772 2.177992 4.365535 4.441997 2.744994 1.088608 5.004431 5.484390 3.368284 3.221936 4.651315 5.647763 2.942137 2.751600 6.141124 6.439633 3.243142 7.262938 7.517991 7.865945 5.271728 4.869726 2.519003 3.728038 1.764615 1.782728 0.000000 8.955804 3.970887 2.459448 2.786606 4.179507 6.025559 4.014611 2.182061 3.473370 5.218237 4.649619 1.089408 2.835923 6.462797 2.853882 7.644436 7.604124 5.393334 4.730046 7.664194 7.838883 6.358073 7.951642 8.121680 8.164370 3.662640 4.313717 5.604541 5.108598 5.460125 4.129547 5.253560 0.000000 8.939375 2.815586 3.606262 2.732538 4.505893 6.232031 3.310499 2.172300 2.692476 4.721816 3.755397 1.093007 3.487621 5.653198 3.386049 7.000809 7.115561 5.713004 4.970296 7.497866 7.193532 6.614252 7.927829 7.637191 7.980276 2.650598 3.760482 5.327388 4.825596 4.300492 3.171507 4.625668 1.776093 0.000000 8.141836 3.684770 3.948512 3.437497 5.451269 7.429158 4.304147 2.156756 2.806871 5.410850 5.177690 1.093313 2.751584 6.406483 4.075442 7.532828 7.285319 6.538603 6.160100 7.477529 7.202690 7.626635 7.591674 7.318411 7.503054 2.504168 3.624009 6.085033 5.146806 5.729837 4.791568 6.008258 1.770181 1.773460 0.000000 6.983777 4.461416 2.503275 2.896109 4.296705 6.442910 4.252790 2.179517 3.485876 4.727524 5.446659 2.758357 1.089620 6.101658 2.952161 6.830400 6.398269 4.973239 5.380805 6.038054 6.734117 6.228189 6.037916 6.740996 6.391140 4.012849 3.662471 5.018082 4.129316 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2.437515 3.950933 2.947210 6.901148 5.992127 6.989965 6.828618 5.655844 6.713500 0.000000 6.599708 2.540560 6.307774 4.067942 5.419950 6.798459 2.742743 4.434667 3.298233 2.160155 3.385538 5.547637 5.253492 1.093581 5.211774 2.163085 2.770888 5.481738 6.286833 3.929796 2.932580 6.346396 4.906415 4.140623 4.971476 3.901963 3.004013 3.053460 2.571986 2.956943 4.276058 3.902941 6.374166 5.355982 6.044097 6.183355 4.884169 5.647403 1.758242 0.000000 6.543146 4.942412 7.950539 5.938261 6.702103 7.718755 4.722306 6.495532 5.529522 3.481964 5.204137 7.796223 6.972665 2.157039 6.835364 1.094728 2.141497 6.242523 7.584250 3.315685 2.750725 6.924935 4.506456 4.102161 4.799471 6.213904 4.934587 3.798546 3.740293 4.781056 6.253756 5.267063 8.522095 7.722040 8.317187 7.842696 6.285189 7.412395 2.430950 2.490274 0.000000 6.540177 4.945663 6.930712 5.228521 5.554454 6.514006 4.268572 6.020832 5.444072 2.790026 4.822350 7.419061 6.327849 2.170371 5.857846 1.094501 2.143590 4.846470 6.502506 2.634518 3.411136 5.532894 4.024827 4.574364 4.797491 6.346956 4.861273 2.649565 3.006934 4.746441 5.898828 4.618566 7.961312 7.485004 8.065417 7.032960 5.525388 6.956760 2.502267 3.066127 1.759729 0.000000 8.102033 4.940329 3.592184 3.322331 2.157835 3.317167 3.596619 4.564965 5.185877 3.101743 4.071708 5.686349 4.676038 4.351959 2.849757 4.765334 5.174580 1.076449 3.238053 4.798684 6.339980 2.240942 5.696384 7.055302 6.756295 6.259771 5.112564 2.207075 3.242153 4.898599 4.666333 3.513622 5.630169 5.995804 6.591630 4.715315 4.128764 5.722480 4.578110 5.222348 5.759288 4.246095 0.000000 11.135028 5.136149 3.137967 3.645447 2.143203 2.142085 4.135503 4.827890 5.752102 5.113531 3.503296 4.786229 5.735163 6.249638 2.780354 7.460642 8.153135 3.242486 1.078903 8.277124 8.946757 3.204125 9.147913 9.762891 9.838670 6.449401 6.443780 4.760041 5.692170 4.467347 2.992992 3.171561 4.358810 4.556502 5.857062 5.517051 6.022176 6.697023 6.059264 6.702585 8.248360 7.314478 4.217039 0.000000 4.876099 5.595580 6.583248 5.311931 5.822437 7.196022 4.959905 5.785439 5.489798 3.505774 6.006659 7.314723 5.487546 3.698725 5.807474 2.745619 2.152246 5.065006 7.044053 1.085034 3.388046 6.060364 2.142028 3.871398 3.376474 6.411927 4.655725 3.385501 2.940130 6.252128 6.950394 5.887298 7.753111 7.720933 7.810993 6.091705 4.456338 6.022966 4.468288 4.363898 3.604838 2.397404 4.101119 7.893870 0.000000 4.874603 4.576232 8.123415 6.010037 7.571685 9.111162 5.023309 5.932261 4.638033 4.133422 5.950087 7.152138 6.243339 3.165173 7.184948 2.725865 2.154521 7.451278 8.623444 3.387930 1.085195 8.441806 3.872161 2.140156 3.377127 4.971585 3.839276 4.943459 3.889795 5.557147 6.800678 6.432487 8.060558 7.186164 7.336413 7.281249 5.676340 6.294578 3.960513 2.610531 2.619821 3.759519 6.892539 9.107097 4.290665 0.000000 10.688015 6.770457 5.291088 5.353816 3.245382 2.156043 5.347097 6.806366 7.408689 5.073758 5.005311 7.619769 7.206236 5.923297 4.628167 6.370088 7.229010 2.201285 3.175461 7.036906 8.482813 1.079244 8.122447 9.413640 9.234330 8.433814 7.518684 4.042991 5.623576 5.708905 5.454747 4.002949 7.416144 7.662214 8.655486 7.127283 6.812593 8.285154 5.633828 6.893344 7.111981 5.635000 2.758654 4.193445 6.207771 8.868075 0.000000 2.873421 6.703919 7.409352 6.402351 7.366094 9.062799 6.412162 6.333814 6.076436 5.224768 7.742141 7.806886 5.522226 5.547928 6.944389 4.696197 3.417759 6.821347 8.705406 2.158851 3.870116 7.987727 1.083113 3.405895 2.152757 6.781663 5.068542 5.381196 4.283919 8.044685 8.544285 7.832680 8.253360 8.447649 8.003711 6.098769 4.476830 5.687283 6.516156 5.855531 5.428163 4.709766 5.801139 9.450850 2.472493 4.955262 8.238795 0.000000 2.871963 5.879322 8.809775 6.994480 8.817015 10.650013 6.461977 6.470093 5.319582 5.665832 7.698525 7.656384 6.277006 5.206166 8.134441 4.683300 3.417981 8.743755 10.029069 3.869510 2.157039 9.919643 3.405112 1.083114 2.153916 5.439356 4.330760 6.477177 4.985255 7.516360 8.423294 8.251032 8.545199 7.962652 7.542655 7.290994 5.695985 5.977001 6.177582 4.693949 4.827528 5.528783 8.024749 10.487859 4.954494 2.470910 10.394600 4.298054 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3285068 0.1151313 0.1054413 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 702 RedAO= T EigKep= 1.40D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 8.25D-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= 722 721 721 721 722 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.78087709437 -1513.78087709 1 1.508079591537e+03 -8.395698210848e+03 2.947803767489e+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. 15163 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= 800000000 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= 2.31D+02 4.45D+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= 3.59D+01 1.02D+00. 147 vectors produced by pass 2 Test12= 5.81D-14 1.00D-09 XBig12= 3.21D-01 3.66D-02. 147 vectors produced by pass 3 Test12= 5.81D-14 1.00D-09 XBig12= 1.91D-03 4.09D-03. 147 vectors produced by pass 4 Test12= 5.81D-14 1.00D-09 XBig12= 4.66D-06 1.43D-04. 129 vectors produced by pass 5 Test12= 5.81D-14 1.00D-09 XBig12= 8.64D-09 6.81D-06. 42 vectors produced by pass 6 Test12= 5.81D-14 1.00D-09 XBig12= 1.23D-11 2.31D-07. 3 vectors produced by pass 7 Test12= 5.81D-14 1.00D-09 XBig12= 1.67D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 7.81D-15 Solved reduced A of dimension 909 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 344.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 363.352 -51.891 341.880 -3.140 4.340 328.499 384.422 -56.201 372.552 -2.791 4.153 375.535 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT186535.400S Wed Dec 8 04:15:42 2021 1.85149189e+00 3.47361339e-01 1.45883573e+00 3.63352296e+02 -5.18909897e+01 3.41880013e+02 -3.14041853e+00 4.34045023e+00 3.28499417e+02 -17.7904 -0.6637 -0.0011 -0.0008 0.0012 5.2898 12.3070 18.4716 29.3296 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 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AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 8-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/CONF227/ #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 CONF227 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 2426.0995995934 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 -0.0626159482 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.336583 0.000000 8.870583 4.479720 0.000000 7.639285 2.272645 2.281339 0.000000 9.233903 4.246805 2.294832 2.373953 0.000000 11.169412 5.973064 4.180129 4.478566 2.217261 0.000000 7.599314 1.427498 3.708361 1.515244 2.957273 4.658561 0.000000 7.045975 2.343927 2.826937 1.505371 3.780087 5.917303 2.476268 0.000000 6.433909 1.426596 4.258923 2.330499 4.669262 6.682811 2.301948 1.537693 0.000000 6.700989 2.438291 4.485825 2.500172 3.461042 5.035293 1.538989 3.367013 2.993980 0.000000 9.031577 2.359019 4.287460 2.555907 2.991650 4.020327 1.520563 3.683711 3.583254 2.560172 0.000000 8.306678 3.103787 3.061286 2.496283 4.402113 6.344042 3.458585 1.534256 2.516396 4.676309 4.235983 0.000000 6.228067 3.640134 3.033205 2.521277 4.389722 6.603732 3.625231 1.528167 2.528099 4.024388 4.970827 2.543263 0.000000 6.766482 2.943918 5.975902 3.874206 4.804574 6.049839 2.573951 4.551887 3.723138 1.531214 3.144556 5.775103 5.277033 0.000000 8.480570 3.560150 1.224979 1.340192 1.449915 3.600274 2.582003 2.468796 3.622758 3.363731 3.145400 3.069102 3.059348 4.827535 0.000000 6.074230 4.315006 6.951792 5.017986 5.784083 6.956868 3.935940 5.609379 4.793503 2.552378 4.607860 6.978194 6.001900 1.543245 5.869001 0.000000 4.563993 4.581781 7.047951 5.205075 6.321705 7.809730 4.423046 5.451452 4.604932 3.073693 5.462177 6.903318 5.513818 2.540838 6.120923 1.511779 0.000000 9.011243 4.926777 3.324191 3.242441 1.384935 2.258187 3.522402 4.644340 5.354858 3.415410 3.632331 5.540759 5.010307 4.650166 2.542590 5.315734 5.907320 0.000000 10.578461 5.043567 3.060023 3.423590 1.368836 1.314244 3.833191 4.783481 5.657854 4.522460 3.325767 5.074462 5.554767 5.689506 2.496887 6.763946 7.476731 2.214482 0.000000 4.028278 5.270906 6.830160 5.341731 6.267093 7.812373 4.911059 5.577281 5.051561 3.520646 6.074085 7.100682 5.288785 3.516772 6.051524 2.538982 1.398391 5.705797 7.519265 0.000000 4.026875 4.687791 7.701646 5.740186 7.237441 8.860238 4.946526 5.662152 4.548001 3.882710 6.042536 7.006604 5.737833 3.212230 6.828416 2.527413 1.400608 7.018860 8.389237 2.400791 0.000000 10.275961 5.908978 4.288911 4.383586 2.189589 1.382515 4.494730 5.842766 6.523130 4.448564 4.172506 6.579254 6.320872 5.462219 3.603297 6.117100 6.916397 1.367759 2.149745 6.782040 8.081938 0.000000 2.734149 5.957418 7.287347 5.976009 7.120254 8.835980 5.781727 5.902587 5.418355 4.566048 7.095855 7.389772 5.306144 4.693041 6.689333 3.826455 2.436754 6.652686 8.439910 1.395085 2.787005 7.822074 0.000000 2.734504 5.441800 8.117392 6.337495 7.994951 9.782504 5.810975 5.983379 4.946802 4.852093 7.067107 7.298293 5.758455 4.465149 7.405743 3.816672 2.436312 7.817865 9.229934 2.786404 1.392706 8.982193 2.425359 0.000000 1.770234 6.015972 7.908858 6.429328 7.924339 9.753108 6.167202 6.085022 5.354238 5.121634 7.523486 7.473217 5.535599 5.059785 7.325588 4.304315 2.793772 7.637347 9.235270 2.396511 2.396686 8.847540 1.389516 1.391585 0.000000 6.714111 2.045709 4.983427 3.253069 5.602373 7.578450 3.230370 2.196696 1.089198 4.009170 4.310594 2.589875 3.093175 4.531143 4.486750 5.593721 5.333017 6.385854 6.491811 5.862689 5.018830 7.522056 6.095272 5.279569 5.808302 0.000000 5.376239 2.086249 4.757158 2.854241 5.058582 7.099252 2.710449 2.194523 1.095382 2.801720 4.140171 3.438049 2.593680 3.405084 4.100066 4.171330 3.714513 5.490925 6.190061 4.102154 3.597347 6.728919 4.370743 3.895437 4.258902 1.779551 0.000000 7.251960 3.362593 4.390210 2.822816 2.950712 4.279706 2.150289 3.977855 3.927223 1.090065 2.773529 5.249140 4.506471 2.154759 3.261160 2.848173 3.538327 2.547775 3.989832 3.728998 4.600484 3.510405 4.872802 5.573245 5.667879 4.979553 3.769458 0.000000 5.720451 2.732598 4.422872 2.584199 3.871784 5.687258 2.146199 3.074900 2.734709 1.091815 3.475072 4.552206 3.353369 2.161746 3.480485 2.713710 2.654338 3.800467 5.100836 2.824595 3.406533 5.004680 3.665782 4.134288 4.224055 3.765871 2.226176 1.750261 0.000000 9.162114 2.486568 5.338247 3.442563 4.048135 4.876759 2.125192 4.359188 3.886162 2.876859 1.091474 4.899277 5.682125 2.897169 4.197347 4.396084 5.380451 4.540318 4.321504 6.214716 5.833342 4.992782 7.286681 6.959221 7.596659 4.476103 4.375982 3.249280 3.850966 0.000000 9.723733 2.686585 4.074992 2.697357 3.111824 4.056359 2.160141 3.677732 3.798856 3.494571 1.090836 3.821248 5.078277 4.173304 3.113355 5.660119 6.427180 4.074800 3.159879 7.000165 6.916999 4.527855 7.932888 7.857517 8.307281 4.361129 4.576792 3.717771 4.279040 1.770493 0.000000 9.427695 3.321200 4.383487 3.008026 2.570769 3.154772 2.177992 4.365535 4.441997 2.744994 1.088608 5.004431 5.484390 3.368284 3.221936 4.651315 5.647763 2.942137 2.751600 6.141124 6.439633 3.243142 7.262938 7.517991 7.865945 5.271728 4.869726 2.519003 3.728038 1.764615 1.782728 0.000000 8.955804 3.970887 2.459448 2.786606 4.179507 6.025559 4.014611 2.182061 3.473370 5.218237 4.649619 1.089408 2.835923 6.462797 2.853882 7.644436 7.604124 5.393334 4.730046 7.664194 7.838883 6.358073 7.951642 8.121680 8.164370 3.662640 4.313717 5.604541 5.108598 5.460125 4.129547 5.253560 0.000000 8.939375 2.815586 3.606262 2.732538 4.505893 6.232031 3.310499 2.172300 2.692476 4.721816 3.755397 1.093007 3.487621 5.653198 3.386049 7.000809 7.115561 5.713004 4.970296 7.497866 7.193532 6.614252 7.927829 7.637191 7.980276 2.650598 3.760482 5.327388 4.825596 4.300492 3.171507 4.625668 1.776093 0.000000 8.141836 3.684770 3.948512 3.437497 5.451269 7.429158 4.304147 2.156756 2.806871 5.410850 5.177690 1.093313 2.751584 6.406483 4.075442 7.532828 7.285319 6.538603 6.160100 7.477529 7.202690 7.626635 7.591674 7.318411 7.503054 2.504168 3.624009 6.085033 5.146806 5.729837 4.791568 6.008258 1.770181 1.773460 0.000000 6.983777 4.461416 2.503275 2.896109 4.296705 6.442910 4.252790 2.179517 3.485876 4.727524 5.446659 2.758357 1.089620 6.101658 2.952161 6.830400 6.398269 4.973239 5.380805 6.038054 6.734117 6.228189 6.037916 6.740996 6.391140 4.012849 3.662471 5.018082 4.129316 6.284967 5.432061 5.845602 2.615418 3.787833 3.018649 0.000000 5.474357 3.793690 3.427470 2.705980 4.353480 6.539252 3.581001 2.171573 2.796910 3.544327 5.021533 3.491027 1.092958 4.778443 3.247432 5.273421 4.680893 4.672651 5.647768 4.294270 5.034875 6.033800 4.302015 5.048669 4.683871 3.556679 2.467372 3.952139 2.687456 5.695317 5.347893 5.407834 3.804014 4.321281 3.778216 1.776744 0.000000 5.877082 4.066109 4.007882 3.443621 5.456414 7.668491 4.377381 2.147749 2.727224 4.766392 5.748282 2.828109 1.093996 5.843985 4.099945 6.507679 5.842178 6.090100 6.588563 5.655776 5.818020 7.404097 5.454443 5.624797 5.430587 2.939323 2.704413 5.383677 4.021289 6.345766 5.822690 6.373317 3.264867 3.787300 2.595815 1.769797 1.771367 0.000000 7.830429 3.393045 6.340455 4.312611 4.856276 5.728903 2.891451 5.191282 4.447580 2.166658 2.895606 6.267699 6.077948 1.094215 5.132650 2.158979 3.467899 4.680176 5.512370 4.436225 4.157667 5.240186 5.690609 5.471978 6.104786 5.215683 4.322918 2.452751 3.063266 2.437515 3.950933 2.947210 6.901148 5.992127 6.989965 6.828618 5.655844 6.713500 0.000000 6.599708 2.540560 6.307774 4.067942 5.419950 6.798459 2.742743 4.434667 3.298233 2.160155 3.385538 5.547637 5.253492 1.093581 5.211774 2.163085 2.770888 5.481738 6.286833 3.929796 2.932580 6.346396 4.906415 4.140623 4.971476 3.901963 3.004013 3.053460 2.571986 2.956943 4.276058 3.902941 6.374166 5.355982 6.044097 6.183355 4.884169 5.647403 1.758242 0.000000 6.543146 4.942412 7.950539 5.938261 6.702103 7.718755 4.722306 6.495532 5.529522 3.481964 5.204137 7.796223 6.972665 2.157039 6.835364 1.094728 2.141497 6.242523 7.584250 3.315685 2.750725 6.924935 4.506456 4.102161 4.799471 6.213904 4.934587 3.798546 3.740293 4.781056 6.253756 5.267063 8.522095 7.722040 8.317187 7.842696 6.285189 7.412395 2.430950 2.490274 0.000000 6.540177 4.945663 6.930712 5.228521 5.554454 6.514006 4.268572 6.020832 5.444072 2.790026 4.822350 7.419061 6.327849 2.170371 5.857846 1.094501 2.143590 4.846470 6.502506 2.634518 3.411136 5.532894 4.024827 4.574364 4.797491 6.346956 4.861273 2.649565 3.006934 4.746441 5.898828 4.618566 7.961312 7.485004 8.065417 7.032960 5.525388 6.956760 2.502267 3.066127 1.759729 0.000000 8.102033 4.940329 3.592184 3.322331 2.157835 3.317167 3.596619 4.564965 5.185877 3.101743 4.071708 5.686349 4.676038 4.351959 2.849757 4.765334 5.174580 1.076449 3.238053 4.798684 6.339980 2.240942 5.696384 7.055302 6.756295 6.259771 5.112564 2.207075 3.242153 4.898599 4.666333 3.513622 5.630169 5.995804 6.591630 4.715315 4.128764 5.722480 4.578110 5.222348 5.759288 4.246095 0.000000 11.135028 5.136149 3.137967 3.645447 2.143203 2.142085 4.135503 4.827890 5.752102 5.113531 3.503296 4.786229 5.735163 6.249638 2.780354 7.460642 8.153135 3.242486 1.078903 8.277124 8.946757 3.204125 9.147913 9.762891 9.838670 6.449401 6.443780 4.760041 5.692170 4.467347 2.992992 3.171561 4.358810 4.556502 5.857062 5.517051 6.022176 6.697023 6.059264 6.702585 8.248360 7.314478 4.217039 0.000000 4.876099 5.595580 6.583248 5.311931 5.822437 7.196022 4.959905 5.785439 5.489798 3.505774 6.006659 7.314723 5.487546 3.698725 5.807474 2.745619 2.152246 5.065006 7.044053 1.085034 3.388046 6.060364 2.142028 3.871398 3.376474 6.411927 4.655725 3.385501 2.940130 6.252128 6.950394 5.887298 7.753111 7.720933 7.810993 6.091705 4.456338 6.022966 4.468288 4.363898 3.604838 2.397404 4.101119 7.893870 0.000000 4.874603 4.576232 8.123415 6.010037 7.571685 9.111162 5.023309 5.932261 4.638033 4.133422 5.950087 7.152138 6.243339 3.165173 7.184948 2.725865 2.154521 7.451278 8.623444 3.387930 1.085195 8.441806 3.872161 2.140156 3.377127 4.971585 3.839276 4.943459 3.889795 5.557147 6.800678 6.432487 8.060558 7.186164 7.336413 7.281249 5.676340 6.294578 3.960513 2.610531 2.619821 3.759519 6.892539 9.107097 4.290665 0.000000 10.688015 6.770457 5.291088 5.353816 3.245382 2.156043 5.347097 6.806366 7.408689 5.073758 5.005311 7.619769 7.206236 5.923297 4.628167 6.370088 7.229010 2.201285 3.175461 7.036906 8.482813 1.079244 8.122447 9.413640 9.234330 8.433814 7.518684 4.042991 5.623576 5.708905 5.454747 4.002949 7.416144 7.662214 8.655486 7.127283 6.812593 8.285154 5.633828 6.893344 7.111981 5.635000 2.758654 4.193445 6.207771 8.868075 0.000000 2.873421 6.703919 7.409352 6.402351 7.366094 9.062799 6.412162 6.333814 6.076436 5.224768 7.742141 7.806886 5.522226 5.547928 6.944389 4.696197 3.417759 6.821347 8.705406 2.158851 3.870116 7.987727 1.083113 3.405895 2.152757 6.781663 5.068542 5.381196 4.283919 8.044685 8.544285 7.832680 8.253360 8.447649 8.003711 6.098769 4.476830 5.687283 6.516156 5.855531 5.428163 4.709766 5.801139 9.450850 2.472493 4.955262 8.238795 0.000000 2.871963 5.879322 8.809775 6.994480 8.817015 10.650013 6.461977 6.470093 5.319582 5.665832 7.698525 7.656384 6.277006 5.206166 8.134441 4.683300 3.417981 8.743755 10.029069 3.869510 2.157039 9.919643 3.405112 1.083114 2.153916 5.439356 4.330760 6.477177 4.985255 7.516360 8.423294 8.251032 8.545199 7.962652 7.542655 7.290994 5.695985 5.977001 6.177582 4.693949 4.827528 5.528783 8.024749 10.487859 4.954494 2.470910 10.394600 4.298054 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3285068 0.1151313 0.1054413 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 702 RedAO= T EigKep= 1.40D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 8.25D-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= 722 721 721 721 722 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.78087709452 -1513.78087709 1 1.508079591005e+03 -8.395698210028e+03 2.947803767201e+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. PT1646.800S Wed Dec 8 04:16:58 2021 GINC-BELVIS5 PAULAPLA 08-Dec-2021 0 Wavefunction oxpoconazole CONF227 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.7808771 RMSD=3.232e-09 Dipole=-0.6867655,2.2392197,0.4371836 Quadrupole=7.3036971,-12.055365,4.751668,19.3146781,-9.31261,8.1578761 PG=C01 [X(C19H24Cl1N3O2)] 0 -3.5683362209 3.3711741598 -3.3017510598 0 2.23358516 1.3114320357 0.6883144136 0 2.5516615109 -2.7139864102 -1.2514597999 0 2.0131768166 -0.7878098584 -0.1540149981 0 1.752776223 -2.9031724747 0.8914930861 0 1.9792759219 -4.3588653095 2.5485700858 0 1.6872445317 0.0481598781 1.0670034258 0 2.351335102 0.1050613452 -1.3178761285 0 2.0072153484 1.4752293762 -0.710651073 0 0.1613518817 0.1505582831 1.2392086043 0 2.4164091133 -0.3680988188 2.3347408626 0 3.8515759378 0.0315427424 -1.6306260206 0 1.4883660628 -0.1849874111 -2.5452519204 0 -0.2815978416 1.2428160627 2.2166471621 0 2.1385749013 -2.1175446618 -0.2644489349 0 -1.808476734 1.4654714059 2.1907398648 0 -2.3011383613 1.9473520733 0.8451725921 0 0.4711616653 -3.2504623815 1.2850654678 0 2.6202403175 -3.620459289 1.6704133414 0 -2.9837976298 1.0960118307 -0.0292941949 0 -2.0251398368 3.2516301604 0.4157719193 0 0.6350084927 -4.1411363063 2.3100631181 0 -3.3790082678 1.520444574 -1.2981230088 0 -2.4102455105 3.6975090063 -0.8461773623 0 -3.081843049 2.8195471073 -1.6915456744 0 2.6663111307 2.2647864227 -1.0691809456 0 0.9678247418 1.7586514655 -0.9086450019 0 -0.2146613928 -0.8144322394 1.5792819998 0 -0.2800664459 0.3303368697 0.2569210767 0 2.3929369937 0.4768832612 3.0252260363 0 3.458228992 -0.6065380482 2.1163816525 0 1.9390611496 -1.2162588823 2.8224188301 0 4.1449014437 -0.9711937267 -1.9393142537 0 4.4383534655 0.3189071826 -0.7543963664 0 4.0833535812 0.7244073966 -2.4439833344 0 1.768153114 -1.1250043089 -3.0199717769 0 0.43007847 -0.2242416366 -2.2749863506 0 1.6254238152 0.6208865464 -3.2723078729 0 0.0171166866 0.9794800406 3.2358288564 0 0.220299375 2.1825493105 1.9698288971 0 -2.0653104113 2.20258556 2.9582868497 0 -2.3190658139 0.5348276664 2.4574480715 0 -0.4022049935 -2.8658535677 0.787019467 0 3.6896759471 -3.5372119584 1.5546157953 0 -3.2094659566 0.0802952504 0.2784267061 0 -1.4972988789 3.933033978 1.0751049932 0 -0.1321677508 -4.6411910534 2.8811615689 0 -3.905096646 0.8494557233 -1.9660584012 0 -2.1919061097 4.7091744132 -1.165547864 Gaussian 16 8-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/CONF227/ #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 CONF227 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 2426.0995995934 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 -0.0626159482 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.336583 0.000000 8.870583 4.479720 0.000000 7.639285 2.272645 2.281339 0.000000 9.233903 4.246805 2.294832 2.373953 0.000000 11.169412 5.973064 4.180129 4.478566 2.217261 0.000000 7.599314 1.427498 3.708361 1.515244 2.957273 4.658561 0.000000 7.045975 2.343927 2.826937 1.505371 3.780087 5.917303 2.476268 0.000000 6.433909 1.426596 4.258923 2.330499 4.669262 6.682811 2.301948 1.537693 0.000000 6.700989 2.438291 4.485825 2.500172 3.461042 5.035293 1.538989 3.367013 2.993980 0.000000 9.031577 2.359019 4.287460 2.555907 2.991650 4.020327 1.520563 3.683711 3.583254 2.560172 0.000000 8.306678 3.103787 3.061286 2.496283 4.402113 6.344042 3.458585 1.534256 2.516396 4.676309 4.235983 0.000000 6.228067 3.640134 3.033205 2.521277 4.389722 6.603732 3.625231 1.528167 2.528099 4.024388 4.970827 2.543263 0.000000 6.766482 2.943918 5.975902 3.874206 4.804574 6.049839 2.573951 4.551887 3.723138 1.531214 3.144556 5.775103 5.277033 0.000000 8.480570 3.560150 1.224979 1.340192 1.449915 3.600274 2.582003 2.468796 3.622758 3.363731 3.145400 3.069102 3.059348 4.827535 0.000000 6.074230 4.315006 6.951792 5.017986 5.784083 6.956868 3.935940 5.609379 4.793503 2.552378 4.607860 6.978194 6.001900 1.543245 5.869001 0.000000 4.563993 4.581781 7.047951 5.205075 6.321705 7.809730 4.423046 5.451452 4.604932 3.073693 5.462177 6.903318 5.513818 2.540838 6.120923 1.511779 0.000000 9.011243 4.926777 3.324191 3.242441 1.384935 2.258187 3.522402 4.644340 5.354858 3.415410 3.632331 5.540759 5.010307 4.650166 2.542590 5.315734 5.907320 0.000000 10.578461 5.043567 3.060023 3.423590 1.368836 1.314244 3.833191 4.783481 5.657854 4.522460 3.325767 5.074462 5.554767 5.689506 2.496887 6.763946 7.476731 2.214482 0.000000 4.028278 5.270906 6.830160 5.341731 6.267093 7.812373 4.911059 5.577281 5.051561 3.520646 6.074085 7.100682 5.288785 3.516772 6.051524 2.538982 1.398391 5.705797 7.519265 0.000000 4.026875 4.687791 7.701646 5.740186 7.237441 8.860238 4.946526 5.662152 4.548001 3.882710 6.042536 7.006604 5.737833 3.212230 6.828416 2.527413 1.400608 7.018860 8.389237 2.400791 0.000000 10.275961 5.908978 4.288911 4.383586 2.189589 1.382515 4.494730 5.842766 6.523130 4.448564 4.172506 6.579254 6.320872 5.462219 3.603297 6.117100 6.916397 1.367759 2.149745 6.782040 8.081938 0.000000 2.734149 5.957418 7.287347 5.976009 7.120254 8.835980 5.781727 5.902587 5.418355 4.566048 7.095855 7.389772 5.306144 4.693041 6.689333 3.826455 2.436754 6.652686 8.439910 1.395085 2.787005 7.822074 0.000000 2.734504 5.441800 8.117392 6.337495 7.994951 9.782504 5.810975 5.983379 4.946802 4.852093 7.067107 7.298293 5.758455 4.465149 7.405743 3.816672 2.436312 7.817865 9.229934 2.786404 1.392706 8.982193 2.425359 0.000000 1.770234 6.015972 7.908858 6.429328 7.924339 9.753108 6.167202 6.085022 5.354238 5.121634 7.523486 7.473217 5.535599 5.059785 7.325588 4.304315 2.793772 7.637347 9.235270 2.396511 2.396686 8.847540 1.389516 1.391585 0.000000 6.714111 2.045709 4.983427 3.253069 5.602373 7.578450 3.230370 2.196696 1.089198 4.009170 4.310594 2.589875 3.093175 4.531143 4.486750 5.593721 5.333017 6.385854 6.491811 5.862689 5.018830 7.522056 6.095272 5.279569 5.808302 0.000000 5.376239 2.086249 4.757158 2.854241 5.058582 7.099252 2.710449 2.194523 1.095382 2.801720 4.140171 3.438049 2.593680 3.405084 4.100066 4.171330 3.714513 5.490925 6.190061 4.102154 3.597347 6.728919 4.370743 3.895437 4.258902 1.779551 0.000000 7.251960 3.362593 4.390210 2.822816 2.950712 4.279706 2.150289 3.977855 3.927223 1.090065 2.773529 5.249140 4.506471 2.154759 3.261160 2.848173 3.538327 2.547775 3.989832 3.728998 4.600484 3.510405 4.872802 5.573245 5.667879 4.979553 3.769458 0.000000 5.720451 2.732598 4.422872 2.584199 3.871784 5.687258 2.146199 3.074900 2.734709 1.091815 3.475072 4.552206 3.353369 2.161746 3.480485 2.713710 2.654338 3.800467 5.100836 2.824595 3.406533 5.004680 3.665782 4.134288 4.224055 3.765871 2.226176 1.750261 0.000000 9.162114 2.486568 5.338247 3.442563 4.048135 4.876759 2.125192 4.359188 3.886162 2.876859 1.091474 4.899277 5.682125 2.897169 4.197347 4.396084 5.380451 4.540318 4.321504 6.214716 5.833342 4.992782 7.286681 6.959221 7.596659 4.476103 4.375982 3.249280 3.850966 0.000000 9.723733 2.686585 4.074992 2.697357 3.111824 4.056359 2.160141 3.677732 3.798856 3.494571 1.090836 3.821248 5.078277 4.173304 3.113355 5.660119 6.427180 4.074800 3.159879 7.000165 6.916999 4.527855 7.932888 7.857517 8.307281 4.361129 4.576792 3.717771 4.279040 1.770493 0.000000 9.427695 3.321200 4.383487 3.008026 2.570769 3.154772 2.177992 4.365535 4.441997 2.744994 1.088608 5.004431 5.484390 3.368284 3.221936 4.651315 5.647763 2.942137 2.751600 6.141124 6.439633 3.243142 7.262938 7.517991 7.865945 5.271728 4.869726 2.519003 3.728038 1.764615 1.782728 0.000000 8.955804 3.970887 2.459448 2.786606 4.179507 6.025559 4.014611 2.182061 3.473370 5.218237 4.649619 1.089408 2.835923 6.462797 2.853882 7.644436 7.604124 5.393334 4.730046 7.664194 7.838883 6.358073 7.951642 8.121680 8.164370 3.662640 4.313717 5.604541 5.108598 5.460125 4.129547 5.253560 0.000000 8.939375 2.815586 3.606262 2.732538 4.505893 6.232031 3.310499 2.172300 2.692476 4.721816 3.755397 1.093007 3.487621 5.653198 3.386049 7.000809 7.115561 5.713004 4.970296 7.497866 7.193532 6.614252 7.927829 7.637191 7.980276 2.650598 3.760482 5.327388 4.825596 4.300492 3.171507 4.625668 1.776093 0.000000 8.141836 3.684770 3.948512 3.437497 5.451269 7.429158 4.304147 2.156756 2.806871 5.410850 5.177690 1.093313 2.751584 6.406483 4.075442 7.532828 7.285319 6.538603 6.160100 7.477529 7.202690 7.626635 7.591674 7.318411 7.503054 2.504168 3.624009 6.085033 5.146806 5.729837 4.791568 6.008258 1.770181 1.773460 0.000000 6.983777 4.461416 2.503275 2.896109 4.296705 6.442910 4.252790 2.179517 3.485876 4.727524 5.446659 2.758357 1.089620 6.101658 2.952161 6.830400 6.398269 4.973239 5.380805 6.038054 6.734117 6.228189 6.037916 6.740996 6.391140 4.012849 3.662471 5.018082 4.129316 6.284967 5.432061 5.845602 2.615418 3.787833 3.018649 0.000000 5.474357 3.793690 3.427470 2.705980 4.353480 6.539252 3.581001 2.171573 2.796910 3.544327 5.021533 3.491027 1.092958 4.778443 3.247432 5.273421 4.680893 4.672651 5.647768 4.294270 5.034875 6.033800 4.302015 5.048669 4.683871 3.556679 2.467372 3.952139 2.687456 5.695317 5.347893 5.407834 3.804014 4.321281 3.778216 1.776744 0.000000 5.877082 4.066109 4.007882 3.443621 5.456414 7.668491 4.377381 2.147749 2.727224 4.766392 5.748282 2.828109 1.093996 5.843985 4.099945 6.507679 5.842178 6.090100 6.588563 5.655776 5.818020 7.404097 5.454443 5.624797 5.430587 2.939323 2.704413 5.383677 4.021289 6.345766 5.822690 6.373317 3.264867 3.787300 2.595815 1.769797 1.771367 0.000000 7.830429 3.393045 6.340455 4.312611 4.856276 5.728903 2.891451 5.191282 4.447580 2.166658 2.895606 6.267699 6.077948 1.094215 5.132650 2.158979 3.467899 4.680176 5.512370 4.436225 4.157667 5.240186 5.690609 5.471978 6.104786 5.215683 4.322918 2.452751 3.063266 2.437515 3.950933 2.947210 6.901148 5.992127 6.989965 6.828618 5.655844 6.713500 0.000000 6.599708 2.540560 6.307774 4.067942 5.419950 6.798459 2.742743 4.434667 3.298233 2.160155 3.385538 5.547637 5.253492 1.093581 5.211774 2.163085 2.770888 5.481738 6.286833 3.929796 2.932580 6.346396 4.906415 4.140623 4.971476 3.901963 3.004013 3.053460 2.571986 2.956943 4.276058 3.902941 6.374166 5.355982 6.044097 6.183355 4.884169 5.647403 1.758242 0.000000 6.543146 4.942412 7.950539 5.938261 6.702103 7.718755 4.722306 6.495532 5.529522 3.481964 5.204137 7.796223 6.972665 2.157039 6.835364 1.094728 2.141497 6.242523 7.584250 3.315685 2.750725 6.924935 4.506456 4.102161 4.799471 6.213904 4.934587 3.798546 3.740293 4.781056 6.253756 5.267063 8.522095 7.722040 8.317187 7.842696 6.285189 7.412395 2.430950 2.490274 0.000000 6.540177 4.945663 6.930712 5.228521 5.554454 6.514006 4.268572 6.020832 5.444072 2.790026 4.822350 7.419061 6.327849 2.170371 5.857846 1.094501 2.143590 4.846470 6.502506 2.634518 3.411136 5.532894 4.024827 4.574364 4.797491 6.346956 4.861273 2.649565 3.006934 4.746441 5.898828 4.618566 7.961312 7.485004 8.065417 7.032960 5.525388 6.956760 2.502267 3.066127 1.759729 0.000000 8.102033 4.940329 3.592184 3.322331 2.157835 3.317167 3.596619 4.564965 5.185877 3.101743 4.071708 5.686349 4.676038 4.351959 2.849757 4.765334 5.174580 1.076449 3.238053 4.798684 6.339980 2.240942 5.696384 7.055302 6.756295 6.259771 5.112564 2.207075 3.242153 4.898599 4.666333 3.513622 5.630169 5.995804 6.591630 4.715315 4.128764 5.722480 4.578110 5.222348 5.759288 4.246095 0.000000 11.135028 5.136149 3.137967 3.645447 2.143203 2.142085 4.135503 4.827890 5.752102 5.113531 3.503296 4.786229 5.735163 6.249638 2.780354 7.460642 8.153135 3.242486 1.078903 8.277124 8.946757 3.204125 9.147913 9.762891 9.838670 6.449401 6.443780 4.760041 5.692170 4.467347 2.992992 3.171561 4.358810 4.556502 5.857062 5.517051 6.022176 6.697023 6.059264 6.702585 8.248360 7.314478 4.217039 0.000000 4.876099 5.595580 6.583248 5.311931 5.822437 7.196022 4.959905 5.785439 5.489798 3.505774 6.006659 7.314723 5.487546 3.698725 5.807474 2.745619 2.152246 5.065006 7.044053 1.085034 3.388046 6.060364 2.142028 3.871398 3.376474 6.411927 4.655725 3.385501 2.940130 6.252128 6.950394 5.887298 7.753111 7.720933 7.810993 6.091705 4.456338 6.022966 4.468288 4.363898 3.604838 2.397404 4.101119 7.893870 0.000000 4.874603 4.576232 8.123415 6.010037 7.571685 9.111162 5.023309 5.932261 4.638033 4.133422 5.950087 7.152138 6.243339 3.165173 7.184948 2.725865 2.154521 7.451278 8.623444 3.387930 1.085195 8.441806 3.872161 2.140156 3.377127 4.971585 3.839276 4.943459 3.889795 5.557147 6.800678 6.432487 8.060558 7.186164 7.336413 7.281249 5.676340 6.294578 3.960513 2.610531 2.619821 3.759519 6.892539 9.107097 4.290665 0.000000 10.688015 6.770457 5.291088 5.353816 3.245382 2.156043 5.347097 6.806366 7.408689 5.073758 5.005311 7.619769 7.206236 5.923297 4.628167 6.370088 7.229010 2.201285 3.175461 7.036906 8.482813 1.079244 8.122447 9.413640 9.234330 8.433814 7.518684 4.042991 5.623576 5.708905 5.454747 4.002949 7.416144 7.662214 8.655486 7.127283 6.812593 8.285154 5.633828 6.893344 7.111981 5.635000 2.758654 4.193445 6.207771 8.868075 0.000000 2.873421 6.703919 7.409352 6.402351 7.366094 9.062799 6.412162 6.333814 6.076436 5.224768 7.742141 7.806886 5.522226 5.547928 6.944389 4.696197 3.417759 6.821347 8.705406 2.158851 3.870116 7.987727 1.083113 3.405895 2.152757 6.781663 5.068542 5.381196 4.283919 8.044685 8.544285 7.832680 8.253360 8.447649 8.003711 6.098769 4.476830 5.687283 6.516156 5.855531 5.428163 4.709766 5.801139 9.450850 2.472493 4.955262 8.238795 0.000000 2.871963 5.879322 8.809775 6.994480 8.817015 10.650013 6.461977 6.470093 5.319582 5.665832 7.698525 7.656384 6.277006 5.206166 8.134441 4.683300 3.417981 8.743755 10.029069 3.869510 2.157039 9.919643 3.405112 1.083114 2.153916 5.439356 4.330760 6.477177 4.985255 7.516360 8.423294 8.251032 8.545199 7.962652 7.542655 7.290994 5.695985 5.977001 6.177582 4.693949 4.827528 5.528783 8.024749 10.487859 4.954494 2.470910 10.394600 4.298054 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3285068 0.1151313 0.1054413 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 702 RedAO= T EigKep= 1.40D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 8.25D-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= 722 721 721 721 722 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.78087709453 -1513.78087709 1 1.508079591005e+03 -8.395698210028e+03 2.947803767201e+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 5.0786 244.13 0.0091 0.000 93 98 0.18608 94 97 -0.13827 94 98 -0.25865 95 97 0.55493 95 98 -0.21660 96 97 -0.10846 -1513.59424153 2 Singlet-A 5.3559 231.49 0.0242 0.000 91 99 -0.10266 95 99 0.10861 96 98 -0.16516 96 99 0.62984 96 101 0.17825 3 Singlet-A 5.5210 224.57 0.0014 0.000 95 97 0.11062 96 97 0.69557 4 Singlet-A 5.5659 222.76 0.1749 0.000 93 97 -0.11377 94 97 0.20251 95 97 0.24569 95 98 0.52119 96 98 -0.31125 5 Singlet-A 5.6057 221.18 0.0189 0.000 95 98 0.29504 96 98 0.60930 96 99 0.14169 6 Singlet-A 5.8120 213.33 0.0013 0.000 95 99 0.10068 95 100 0.48229 95 102 -0.39767 95 103 0.18670 7 Singlet-A 5.8213 212.99 0.0141 0.000 89 99 -0.19505 91 99 0.35830 91 101 0.12569 92 99 0.33034 92 101 0.10988 93 99 -0.12307 94 99 -0.11833 95 99 -0.24852 95 100 0.11889 95 102 -0.10826 96 99 0.20616 8 Singlet-A 5.8936 210.37 0.0031 0.000 91 99 0.19640 92 99 0.16252 95 99 0.63545 9 Singlet-A 6.0317 205.56 0.0082 0.000 95 102 -0.17481 96 100 0.56482 96 103 -0.29679 96 104 -0.17348 10 Singlet-A 6.0496 204.94 0.0051 0.000 95 100 0.42992 95 102 0.47747 95 105 0.14996 96 100 0.11492 96 103 -0.12879 PT69822S Wed Dec 8 05:05:56 2021 GINC-BELVIS5 PAULAPLA 08-Dec-2021 0 Electronic spectrum oxpoconazole CONF227 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.7808771 RMSD=2.690e-09 PG=C01 [X(C19H24Cl1N3O2)] 0 -3.5683362209 3.3711741598 -3.3017510598 0 2.23358516 1.3114320357 0.6883144136 0 2.5516615109 -2.7139864102 -1.2514597999 0 2.0131768166 -0.7878098584 -0.1540149981 0 1.752776223 -2.9031724747 0.8914930861 0 1.9792759219 -4.3588653095 2.5485700858 0 1.6872445317 0.0481598781 1.0670034258 0 2.351335102 0.1050613452 -1.3178761285 0 2.0072153484 1.4752293762 -0.710651073 0 0.1613518817 0.1505582831 1.2392086043 0 2.4164091133 -0.3680988188 2.3347408626 0 3.8515759378 0.0315427424 -1.6306260206 0 1.4883660628 -0.1849874111 -2.5452519204 0 -0.2815978416 1.2428160627 2.2166471621 0 2.1385749013 -2.1175446618 -0.2644489349 0 -1.808476734 1.4654714059 2.1907398648 0 -2.3011383613 1.9473520733 0.8451725921 0 0.4711616653 -3.2504623815 1.2850654678 0 2.6202403175 -3.620459289 1.6704133414 0 -2.9837976298 1.0960118307 -0.0292941949 0 -2.0251398368 3.2516301604 0.4157719193 0 0.6350084927 -4.1411363063 2.3100631181 0 -3.3790082678 1.520444574 -1.2981230088 0 -2.4102455105 3.6975090063 -0.8461773623 0 -3.081843049 2.8195471073 -1.6915456744 0 2.6663111307 2.2647864227 -1.0691809456 0 0.9678247418 1.7586514655 -0.9086450019 0 -0.2146613928 -0.8144322394 1.5792819998 0 -0.2800664459 0.3303368697 0.2569210767 0 2.3929369937 0.4768832612 3.0252260363 0 3.458228992 -0.6065380482 2.1163816525 0 1.9390611496 -1.2162588823 2.8224188301 0 4.1449014437 -0.9711937267 -1.9393142537 0 4.4383534655 0.3189071826 -0.7543963664 0 4.0833535812 0.7244073966 -2.4439833344 0 1.768153114 -1.1250043089 -3.0199717769 0 0.43007847 -0.2242416366 -2.2749863506 0 1.6254238152 0.6208865464 -3.2723078729 0 0.0171166866 0.9794800406 3.2358288564 0 0.220299375 2.1825493105 1.9698288971 0 -2.0653104113 2.20258556 2.9582868497 0 -2.3190658139 0.5348276664 2.4574480715 0 -0.4022049935 -2.8658535677 0.787019467 0 3.6896759471 -3.5372119584 1.5546157953 0 -3.2094659566 0.0802952504 0.2784267061 0 -1.4972988789 3.933033978 1.0751049932 0 -0.1321677508 -4.6411910534 2.8811615689 0 -3.905096646 0.8494557233 -1.9660584012 0 -2.1919061097 4.7091744132 -1.165547864 Gaussian 16 8-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/CONF227/ #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 CONF227 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 2426.0995995934 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 -0.0626159482 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.336583 0.000000 8.870583 4.479720 0.000000 7.639285 2.272645 2.281339 0.000000 9.233903 4.246805 2.294832 2.373953 0.000000 11.169412 5.973064 4.180129 4.478566 2.217261 0.000000 7.599314 1.427498 3.708361 1.515244 2.957273 4.658561 0.000000 7.045975 2.343927 2.826937 1.505371 3.780087 5.917303 2.476268 0.000000 6.433909 1.426596 4.258923 2.330499 4.669262 6.682811 2.301948 1.537693 0.000000 6.700989 2.438291 4.485825 2.500172 3.461042 5.035293 1.538989 3.367013 2.993980 0.000000 9.031577 2.359019 4.287460 2.555907 2.991650 4.020327 1.520563 3.683711 3.583254 2.560172 0.000000 8.306678 3.103787 3.061286 2.496283 4.402113 6.344042 3.458585 1.534256 2.516396 4.676309 4.235983 0.000000 6.228067 3.640134 3.033205 2.521277 4.389722 6.603732 3.625231 1.528167 2.528099 4.024388 4.970827 2.543263 0.000000 6.766482 2.943918 5.975902 3.874206 4.804574 6.049839 2.573951 4.551887 3.723138 1.531214 3.144556 5.775103 5.277033 0.000000 8.480570 3.560150 1.224979 1.340192 1.449915 3.600274 2.582003 2.468796 3.622758 3.363731 3.145400 3.069102 3.059348 4.827535 0.000000 6.074230 4.315006 6.951792 5.017986 5.784083 6.956868 3.935940 5.609379 4.793503 2.552378 4.607860 6.978194 6.001900 1.543245 5.869001 0.000000 4.563993 4.581781 7.047951 5.205075 6.321705 7.809730 4.423046 5.451452 4.604932 3.073693 5.462177 6.903318 5.513818 2.540838 6.120923 1.511779 0.000000 9.011243 4.926777 3.324191 3.242441 1.384935 2.258187 3.522402 4.644340 5.354858 3.415410 3.632331 5.540759 5.010307 4.650166 2.542590 5.315734 5.907320 0.000000 10.578461 5.043567 3.060023 3.423590 1.368836 1.314244 3.833191 4.783481 5.657854 4.522460 3.325767 5.074462 5.554767 5.689506 2.496887 6.763946 7.476731 2.214482 0.000000 4.028278 5.270906 6.830160 5.341731 6.267093 7.812373 4.911059 5.577281 5.051561 3.520646 6.074085 7.100682 5.288785 3.516772 6.051524 2.538982 1.398391 5.705797 7.519265 0.000000 4.026875 4.687791 7.701646 5.740186 7.237441 8.860238 4.946526 5.662152 4.548001 3.882710 6.042536 7.006604 5.737833 3.212230 6.828416 2.527413 1.400608 7.018860 8.389237 2.400791 0.000000 10.275961 5.908978 4.288911 4.383586 2.189589 1.382515 4.494730 5.842766 6.523130 4.448564 4.172506 6.579254 6.320872 5.462219 3.603297 6.117100 6.916397 1.367759 2.149745 6.782040 8.081938 0.000000 2.734149 5.957418 7.287347 5.976009 7.120254 8.835980 5.781727 5.902587 5.418355 4.566048 7.095855 7.389772 5.306144 4.693041 6.689333 3.826455 2.436754 6.652686 8.439910 1.395085 2.787005 7.822074 0.000000 2.734504 5.441800 8.117392 6.337495 7.994951 9.782504 5.810975 5.983379 4.946802 4.852093 7.067107 7.298293 5.758455 4.465149 7.405743 3.816672 2.436312 7.817865 9.229934 2.786404 1.392706 8.982193 2.425359 0.000000 1.770234 6.015972 7.908858 6.429328 7.924339 9.753108 6.167202 6.085022 5.354238 5.121634 7.523486 7.473217 5.535599 5.059785 7.325588 4.304315 2.793772 7.637347 9.235270 2.396511 2.396686 8.847540 1.389516 1.391585 0.000000 6.714111 2.045709 4.983427 3.253069 5.602373 7.578450 3.230370 2.196696 1.089198 4.009170 4.310594 2.589875 3.093175 4.531143 4.486750 5.593721 5.333017 6.385854 6.491811 5.862689 5.018830 7.522056 6.095272 5.279569 5.808302 0.000000 5.376239 2.086249 4.757158 2.854241 5.058582 7.099252 2.710449 2.194523 1.095382 2.801720 4.140171 3.438049 2.593680 3.405084 4.100066 4.171330 3.714513 5.490925 6.190061 4.102154 3.597347 6.728919 4.370743 3.895437 4.258902 1.779551 0.000000 7.251960 3.362593 4.390210 2.822816 2.950712 4.279706 2.150289 3.977855 3.927223 1.090065 2.773529 5.249140 4.506471 2.154759 3.261160 2.848173 3.538327 2.547775 3.989832 3.728998 4.600484 3.510405 4.872802 5.573245 5.667879 4.979553 3.769458 0.000000 5.720451 2.732598 4.422872 2.584199 3.871784 5.687258 2.146199 3.074900 2.734709 1.091815 3.475072 4.552206 3.353369 2.161746 3.480485 2.713710 2.654338 3.800467 5.100836 2.824595 3.406533 5.004680 3.665782 4.134288 4.224055 3.765871 2.226176 1.750261 0.000000 9.162114 2.486568 5.338247 3.442563 4.048135 4.876759 2.125192 4.359188 3.886162 2.876859 1.091474 4.899277 5.682125 2.897169 4.197347 4.396084 5.380451 4.540318 4.321504 6.214716 5.833342 4.992782 7.286681 6.959221 7.596659 4.476103 4.375982 3.249280 3.850966 0.000000 9.723733 2.686585 4.074992 2.697357 3.111824 4.056359 2.160141 3.677732 3.798856 3.494571 1.090836 3.821248 5.078277 4.173304 3.113355 5.660119 6.427180 4.074800 3.159879 7.000165 6.916999 4.527855 7.932888 7.857517 8.307281 4.361129 4.576792 3.717771 4.279040 1.770493 0.000000 9.427695 3.321200 4.383487 3.008026 2.570769 3.154772 2.177992 4.365535 4.441997 2.744994 1.088608 5.004431 5.484390 3.368284 3.221936 4.651315 5.647763 2.942137 2.751600 6.141124 6.439633 3.243142 7.262938 7.517991 7.865945 5.271728 4.869726 2.519003 3.728038 1.764615 1.782728 0.000000 8.955804 3.970887 2.459448 2.786606 4.179507 6.025559 4.014611 2.182061 3.473370 5.218237 4.649619 1.089408 2.835923 6.462797 2.853882 7.644436 7.604124 5.393334 4.730046 7.664194 7.838883 6.358073 7.951642 8.121680 8.164370 3.662640 4.313717 5.604541 5.108598 5.460125 4.129547 5.253560 0.000000 8.939375 2.815586 3.606262 2.732538 4.505893 6.232031 3.310499 2.172300 2.692476 4.721816 3.755397 1.093007 3.487621 5.653198 3.386049 7.000809 7.115561 5.713004 4.970296 7.497866 7.193532 6.614252 7.927829 7.637191 7.980276 2.650598 3.760482 5.327388 4.825596 4.300492 3.171507 4.625668 1.776093 0.000000 8.141836 3.684770 3.948512 3.437497 5.451269 7.429158 4.304147 2.156756 2.806871 5.410850 5.177690 1.093313 2.751584 6.406483 4.075442 7.532828 7.285319 6.538603 6.160100 7.477529 7.202690 7.626635 7.591674 7.318411 7.503054 2.504168 3.624009 6.085033 5.146806 5.729837 4.791568 6.008258 1.770181 1.773460 0.000000 6.983777 4.461416 2.503275 2.896109 4.296705 6.442910 4.252790 2.179517 3.485876 4.727524 5.446659 2.758357 1.089620 6.101658 2.952161 6.830400 6.398269 4.973239 5.380805 6.038054 6.734117 6.228189 6.037916 6.740996 6.391140 4.012849 3.662471 5.018082 4.129316 6.284967 5.432061 5.845602 2.615418 3.787833 3.018649 0.000000 5.474357 3.793690 3.427470 2.705980 4.353480 6.539252 3.581001 2.171573 2.796910 3.544327 5.021533 3.491027 1.092958 4.778443 3.247432 5.273421 4.680893 4.672651 5.647768 4.294270 5.034875 6.033800 4.302015 5.048669 4.683871 3.556679 2.467372 3.952139 2.687456 5.695317 5.347893 5.407834 3.804014 4.321281 3.778216 1.776744 0.000000 5.877082 4.066109 4.007882 3.443621 5.456414 7.668491 4.377381 2.147749 2.727224 4.766392 5.748282 2.828109 1.093996 5.843985 4.099945 6.507679 5.842178 6.090100 6.588563 5.655776 5.818020 7.404097 5.454443 5.624797 5.430587 2.939323 2.704413 5.383677 4.021289 6.345766 5.822690 6.373317 3.264867 3.787300 2.595815 1.769797 1.771367 0.000000 7.830429 3.393045 6.340455 4.312611 4.856276 5.728903 2.891451 5.191282 4.447580 2.166658 2.895606 6.267699 6.077948 1.094215 5.132650 2.158979 3.467899 4.680176 5.512370 4.436225 4.157667 5.240186 5.690609 5.471978 6.104786 5.215683 4.322918 2.452751 3.063266 2.437515 3.950933 2.947210 6.901148 5.992127 6.989965 6.828618 5.655844 6.713500 0.000000 6.599708 2.540560 6.307774 4.067942 5.419950 6.798459 2.742743 4.434667 3.298233 2.160155 3.385538 5.547637 5.253492 1.093581 5.211774 2.163085 2.770888 5.481738 6.286833 3.929796 2.932580 6.346396 4.906415 4.140623 4.971476 3.901963 3.004013 3.053460 2.571986 2.956943 4.276058 3.902941 6.374166 5.355982 6.044097 6.183355 4.884169 5.647403 1.758242 0.000000 6.543146 4.942412 7.950539 5.938261 6.702103 7.718755 4.722306 6.495532 5.529522 3.481964 5.204137 7.796223 6.972665 2.157039 6.835364 1.094728 2.141497 6.242523 7.584250 3.315685 2.750725 6.924935 4.506456 4.102161 4.799471 6.213904 4.934587 3.798546 3.740293 4.781056 6.253756 5.267063 8.522095 7.722040 8.317187 7.842696 6.285189 7.412395 2.430950 2.490274 0.000000 6.540177 4.945663 6.930712 5.228521 5.554454 6.514006 4.268572 6.020832 5.444072 2.790026 4.822350 7.419061 6.327849 2.170371 5.857846 1.094501 2.143590 4.846470 6.502506 2.634518 3.411136 5.532894 4.024827 4.574364 4.797491 6.346956 4.861273 2.649565 3.006934 4.746441 5.898828 4.618566 7.961312 7.485004 8.065417 7.032960 5.525388 6.956760 2.502267 3.066127 1.759729 0.000000 8.102033 4.940329 3.592184 3.322331 2.157835 3.317167 3.596619 4.564965 5.185877 3.101743 4.071708 5.686349 4.676038 4.351959 2.849757 4.765334 5.174580 1.076449 3.238053 4.798684 6.339980 2.240942 5.696384 7.055302 6.756295 6.259771 5.112564 2.207075 3.242153 4.898599 4.666333 3.513622 5.630169 5.995804 6.591630 4.715315 4.128764 5.722480 4.578110 5.222348 5.759288 4.246095 0.000000 11.135028 5.136149 3.137967 3.645447 2.143203 2.142085 4.135503 4.827890 5.752102 5.113531 3.503296 4.786229 5.735163 6.249638 2.780354 7.460642 8.153135 3.242486 1.078903 8.277124 8.946757 3.204125 9.147913 9.762891 9.838670 6.449401 6.443780 4.760041 5.692170 4.467347 2.992992 3.171561 4.358810 4.556502 5.857062 5.517051 6.022176 6.697023 6.059264 6.702585 8.248360 7.314478 4.217039 0.000000 4.876099 5.595580 6.583248 5.311931 5.822437 7.196022 4.959905 5.785439 5.489798 3.505774 6.006659 7.314723 5.487546 3.698725 5.807474 2.745619 2.152246 5.065006 7.044053 1.085034 3.388046 6.060364 2.142028 3.871398 3.376474 6.411927 4.655725 3.385501 2.940130 6.252128 6.950394 5.887298 7.753111 7.720933 7.810993 6.091705 4.456338 6.022966 4.468288 4.363898 3.604838 2.397404 4.101119 7.893870 0.000000 4.874603 4.576232 8.123415 6.010037 7.571685 9.111162 5.023309 5.932261 4.638033 4.133422 5.950087 7.152138 6.243339 3.165173 7.184948 2.725865 2.154521 7.451278 8.623444 3.387930 1.085195 8.441806 3.872161 2.140156 3.377127 4.971585 3.839276 4.943459 3.889795 5.557147 6.800678 6.432487 8.060558 7.186164 7.336413 7.281249 5.676340 6.294578 3.960513 2.610531 2.619821 3.759519 6.892539 9.107097 4.290665 0.000000 10.688015 6.770457 5.291088 5.353816 3.245382 2.156043 5.347097 6.806366 7.408689 5.073758 5.005311 7.619769 7.206236 5.923297 4.628167 6.370088 7.229010 2.201285 3.175461 7.036906 8.482813 1.079244 8.122447 9.413640 9.234330 8.433814 7.518684 4.042991 5.623576 5.708905 5.454747 4.002949 7.416144 7.662214 8.655486 7.127283 6.812593 8.285154 5.633828 6.893344 7.111981 5.635000 2.758654 4.193445 6.207771 8.868075 0.000000 2.873421 6.703919 7.409352 6.402351 7.366094 9.062799 6.412162 6.333814 6.076436 5.224768 7.742141 7.806886 5.522226 5.547928 6.944389 4.696197 3.417759 6.821347 8.705406 2.158851 3.870116 7.987727 1.083113 3.405895 2.152757 6.781663 5.068542 5.381196 4.283919 8.044685 8.544285 7.832680 8.253360 8.447649 8.003711 6.098769 4.476830 5.687283 6.516156 5.855531 5.428163 4.709766 5.801139 9.450850 2.472493 4.955262 8.238795 0.000000 2.871963 5.879322 8.809775 6.994480 8.817015 10.650013 6.461977 6.470093 5.319582 5.665832 7.698525 7.656384 6.277006 5.206166 8.134441 4.683300 3.417981 8.743755 10.029069 3.869510 2.157039 9.919643 3.405112 1.083114 2.153916 5.439356 4.330760 6.477177 4.985255 7.516360 8.423294 8.251032 8.545199 7.962652 7.542655 7.290994 5.695985 5.977001 6.177582 4.693949 4.827528 5.528783 8.024749 10.487859 4.954494 2.470910 10.394600 4.298054 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3285068 0.1151313 0.1054413 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= 1.10D-06 NBF= 1199 NBsUse= 1197 1.00D-06 EigRej= 8.87D-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= 1329 1328 1328 1328 1329 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.78721033483 -1513.85539264711 -0.068182312275 -1513.85532130665 0.000071340456 -1513.85571114881 -0.000389842162 -1513.85576258972 -0.000051440909 -1513.85576739693 -0.000004807212 -1513.85576806019 -0.000000663253 -1513.85576810145 -0.000000041264 -1513.85576810885 -0.000000007400 -1513.85576810892 -0.000000000072 -1513.85576810892 0.000000000005 -1513.85576810894 -0.000000000019 -1513.85576811 12 1.507766814555e+03 -8.395816719964e+03 2.948160162573e+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. PT63387.600S Wed Dec 8 05:50:03 2021 GINC-BELVIS5 PAULAPLA 08-Dec-2021 0 Single Point oxpoconazole CONF227 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.8557681 RMSD=2.756e-09 Dipole=-0.6640349,2.2260626,0.4737214 Quadrupole=7.3794925,-11.9108153,4.5313228,19.0339151,-9.1439884,8.1804705 PG=C01 [X(C19H24Cl1N3O2)] 0 -3.5683362209 3.3711741598 -3.3017510598 0 2.23358516 1.3114320357 0.6883144136 0 2.5516615109 -2.7139864102 -1.2514597999 0 2.0131768166 -0.7878098584 -0.1540149981 0 1.752776223 -2.9031724747 0.8914930861 0 1.9792759219 -4.3588653095 2.5485700858 0 1.6872445317 0.0481598781 1.0670034258 0 2.351335102 0.1050613452 -1.3178761285 0 2.0072153484 1.4752293762 -0.710651073 0 0.1613518817 0.1505582831 1.2392086043 0 2.4164091133 -0.3680988188 2.3347408626 0 3.8515759378 0.0315427424 -1.6306260206 0 1.4883660628 -0.1849874111 -2.5452519204 0 -0.2815978416 1.2428160627 2.2166471621 0 2.1385749013 -2.1175446618 -0.2644489349 0 -1.808476734 1.4654714059 2.1907398648 0 -2.3011383613 1.9473520733 0.8451725921 0 0.4711616653 -3.2504623815 1.2850654678 0 2.6202403175 -3.620459289 1.6704133414 0 -2.9837976298 1.0960118307 -0.0292941949 0 -2.0251398368 3.2516301604 0.4157719193 0 0.6350084927 -4.1411363063 2.3100631181 0 -3.3790082678 1.520444574 -1.2981230088 0 -2.4102455105 3.6975090063 -0.8461773623 0 -3.081843049 2.8195471073 -1.6915456744 0 2.6663111307 2.2647864227 -1.0691809456 0 0.9678247418 1.7586514655 -0.9086450019 0 -0.2146613928 -0.8144322394 1.5792819998 0 -0.2800664459 0.3303368697 0.2569210767 0 2.3929369937 0.4768832612 3.0252260363 0 3.458228992 -0.6065380482 2.1163816525 0 1.9390611496 -1.2162588823 2.8224188301 0 4.1449014437 -0.9711937267 -1.9393142537 0 4.4383534655 0.3189071826 -0.7543963664 0 4.0833535812 0.7244073966 -2.4439833344 0 1.768153114 -1.1250043089 -3.0199717769 0 0.43007847 -0.2242416366 -2.2749863506 0 1.6254238152 0.6208865464 -3.2723078729 0 0.0171166866 0.9794800406 3.2358288564 0 0.220299375 2.1825493105 1.9698288971 0 -2.0653104113 2.20258556 2.9582868497 0 -2.3190658139 0.5348276664 2.4574480715 0 -0.4022049935 -2.8658535677 0.787019467 0 3.6896759471 -3.5372119584 1.5546157953 0 -3.2094659566 0.0802952504 0.2784267061 0 -1.4972988789 3.933033978 1.0751049932 0 -0.1321677508 -4.6411910534 2.8811615689 0 -3.905096646 0.8494557233 -1.9660584012 0 -2.1919061097 4.7091744132 -1.165547864