Gaussian 16 GINC-CIBELES2-316 PAULAPLA Optimization oxpoconazole CONF64 octanol EM64L-G16RevC.01 6-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 49 49 96 96 702 (5D, 7F) 6-311+G(d,p) 141 141 C1[X(C19H24ClN3O2)] C1[X(C19H24ClN3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 337.67519999999973 0 1 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2932932/Gau-30267.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2932932/" chk=/home/paulapla/almacen/ADAMA/censo_results/oxpoconazole/octanol/CONF64/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 CONF64 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 1.7348 1.4053 1.4052 1.2127 1.4958 1.4843 1.3359 1.4318 1.3739 1.359 1.3012 1.3677 1.5358 1.5175 1.5302 1.5275 1.5212 1.0894 1.0978 1.5265 1.0895 1.0926 1.0872 1.0906 1.0902 1.0872 1.091 1.0909 1.0875 1.0908 1.0909 1.534 1.0926 1.0919 1.5037 1.0925 1.0927 1.394 1.3919 1.3612 1.0765 1.0793 1.3859 1.0839 1.3884 1.0836 1.0789 1.3866 1.0819 1.3843 1.0819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 107.46 110.1593 129.196 120.2134 127.5865 124.625 107.0057 105.7699 101.1352 110.5924 106.5597 110.3291 114.9308 112.5875 99.6209 111.6391 112.8593 109.5981 110.6361 111.8365 104.0506 108.9252 111.7638 112.4663 111.8219 107.8137 114.4143 109.0428 108.5724 108.8629 109.893 105.6922 112.7934 108.5996 111.6496 106.7964 109.1934 107.5584 112.2583 111.2044 109.4784 108.3676 107.5815 107.7855 112.5147 111.3129 109.2889 108.4445 107.5652 107.5248 111.9675 110.2619 110.6503 108.9218 108.4584 106.4 125.6332 117.9919 116.3748 111.5065 108.7134 109.996 109.9226 109.9298 106.6453 120.3627 121.5451 117.9804 105.2034 122.7753 131.9461 111.5425 122.0598 126.3778 121.459 119.8177 118.7229 121.4807 119.7516 118.7661 110.4438 122.0057 127.5457 119.1202 120.2555 120.6241 119.0903 120.1972 120.7121 119.53 119.6057 120.8642 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37.4463 -79.4385 157.8924 -44.011 -164.1597 76.8204 -16.959 100.1188 -131.2787 155.3817 -87.5405 41.062 -7.4938 108.18 -124.8414 179.3712 -64.955 62.0235 -167.4887 12.6181 4.1864 -175.7068 -104.8946 75.007 63.6291 -116.4693 171.6317 -5.5571 1.4899 -175.6989 -172.5009 9.0256 -1.9908 179.5357 1.5982 179.9913 -0.6065 178.6534 -50.592 -172.7521 72.5507 -161.6438 76.1961 -38.5012 68.4903 -53.6698 -168.367 168.356 50.1826 -68.2445 -80.519 161.3076 42.8805 46.9487 -71.2248 170.3481 29.6528 147.3816 -91.1396 -87.5649 30.1639 151.6427 148.6563 -93.6149 27.8639 65.4619 -56.1387 -175.1346 174.8585 53.2579 -65.738 -62.0695 176.3299 57.334 -72.527 49.4347 168.0541 176.8283 -61.21 57.4094 54.3468 176.3085 -65.0721 158.7406 -79.8175 37.6184 -79.0013 42.4406 159.8765 36.3132 157.7551 -84.809 -63.5229 175.1334 58.7036 174.2667 52.923 -63.5068 58.8574 -62.4863 -178.916 -71.4199 104.6568 49.2181 -134.7052 166.3154 -17.6079 175.7263 -4.0451 -0.4878 179.7408 -175.4853 4.0349 0.6815 -179.7983 -0.5739 -179.7823 176.2479 -2.9606 -0.1537 179.9976 179.6201 -0.2286 -0.2286 179.5583 -179.7534 0.0335 -179.4631 0.6283 0.3851 -179.5236 179.6505 -0.4409 -0.1353 179.7733 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2468.3352068566 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= 1.26D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 9.38D-07 NBFU= 701 Berny optimization. local minimum Step number 16 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00172 0.00209 0.00266 0.00385 0.00396 0.00426 0.00510 0.00583 0.00697 0.01348 0.01479 0.01614 0.01824 0.02193 0.02216 0.02233 0.02248 0.02268 0.02270 0.02277 0.02284 0.02307 0.02365 0.02479 0.02513 0.03423 0.03643 0.04037 0.04384 0.04456 0.04485 0.04790 0.04829 0.04917 0.05227 0.05341 0.05481 0.05541 0.05548 0.05569 0.05690 0.05783 0.05848 0.05941 0.06043 0.07724 0.08099 0.08287 0.08884 0.09246 0.09296 0.10040 0.11275 0.12100 0.12335 0.12593 0.12817 0.15201 0.15597 0.15938 0.15965 0.15986 0.15994 0.15996 0.16000 0.16000 0.16001 0.16003 0.16007 0.16013 0.16025 0.16080 0.16185 0.16493 0.17593 0.18944 0.21545 0.21745 0.22002 0.22177 0.23276 0.23440 0.23656 0.24328 0.24998 0.25011 0.25218 0.25430 0.26036 0.26590 0.28737 0.29533 0.29702 0.30183 0.30531 0.30832 0.31046 0.31756 0.32501 0.33135 0.33942 0.34502 0.34520 0.34534 0.34638 0.34695 0.34706 0.34718 0.34723 0.34786 0.34854 0.34884 0.35012 0.35104 0.35223 0.35282 0.35521 0.35548 0.35734 0.35767 0.35843 0.36092 0.36266 0.36463 0.39433 0.40760 0.41415 0.43084 0.43234 0.45163 0.46873 0.47184 0.47579 0.48101 0.49480 0.51077 0.53318 0.56192 0.63967 0.70916 0.97942 -2.39078027e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 D1 D2 D3 D4 D5 D6 D7 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1.94543 1.92687 1.90455 1.90176 1.89156 1.89260 1.94822 1.93327 1.90046 1.90246 1.89037 1.88760 1.95816 1.92305 1.91300 1.90291 1.89828 1.86597 2.19140 2.05823 2.03353 1.95674 1.89517 1.91520 1.91215 1.91448 1.86788 2.09960 2.12066 2.06123 1.83920 2.12957 2.31377 1.94486 2.12570 2.21237 2.11974 2.08817 2.07526 2.11987 2.08809 2.07519 1.92664 2.12589 2.23060 2.07348 2.10643 2.10328 2.07314 2.10579 2.10425 2.08150 2.08284 2.11885 0.65687 -1.36737 2.75890 -0.74799 -2.83993 1.35987 -0.32673 1.71030 -2.31343 2.73801 -1.50814 0.75130 -0.09028 1.93305 -2.14743 3.11996 -1.13989 1.06282 -3.01840 0.11532 0.03956 -3.10990 -1.77057 1.37827 1.19105 -1.94330 3.01084 -0.09664 0.02386 -3.08362 -3.02434 0.13976 -0.03162 3.13248 0.02526 -3.14021 -0.00944 3.12174 -0.94636 -3.08627 1.18799 -2.87403 1.26925 -0.73967 1.13449 -1.00542 -3.01434 2.95368 0.88220 -1.18281 -1.39646 2.81525 0.75024 0.82901 -1.24246 2.97572 0.48203 2.52217 -1.61418 -1.54700 0.49314 2.63998 2.55543 -1.68762 0.45922 1.10862 -1.00761 -3.08604 3.02100 0.90477 -1.17366 -1.09411 3.07284 0.99441 -1.25545 0.86800 2.94161 3.08747 -1.07227 1.00135 0.92951 3.05295 -1.15662 2.85935 -1.30016 0.74858 -1.29485 0.82882 2.87756 0.74321 2.86688 -1.36756 -1.09881 3.06925 1.03313 3.04923 0.93410 -1.10202 1.02043 -1.09470 -3.13082 -1.22012 1.85778 0.88519 -2.32009 2.93072 -0.27457 3.07307 -0.06077 -0.00696 -3.14080 -3.07190 0.06068 0.00736 3.13993 -0.00931 -3.13970 3.09300 -0.03739 -0.00150 -3.14031 3.13240 -0.00641 0.00073 3.13675 -3.13191 0.00411 -3.13087 0.00999 0.00794 -3.13438 3.13125 -0.00961 -0.00478 3.13754 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000851 0.000167 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.259909e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 7 9 15 7 8 15 15 18 19 19 22 10 11 9 12 13 26 27 14 28 29 30 31 32 33 34 35 36 37 38 16 39 40 17 41 42 20 21 22 43 44 23 45 24 46 47 25 48 25 49 1.7701 1.4273 1.4267 1.2251 1.5145 1.5061 1.34 1.4498 1.3848 1.3686 1.3144 1.3823 1.5398 1.5202 1.5391 1.5341 1.5284 1.0892 1.0953 1.5322 1.0901 1.0915 1.0885 1.0918 1.0908 1.0893 1.0931 1.0933 1.0897 1.0929 1.0939 1.5436 1.0941 1.0933 1.5123 1.0948 1.0945 1.4008 1.3983 1.3679 1.0763 1.0789 1.3926 1.0852 1.3952 1.085 1.0793 1.3916 1.0831 1.3893 1.0831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 7 7 7 8 15 15 18 19 2 2 2 4 4 10 4 4 4 9 9 12 2 2 2 8 8 26 7 7 7 14 14 28 7 7 7 30 30 31 8 8 8 33 33 34 8 8 8 36 36 37 10 10 10 16 16 39 3 3 4 14 14 14 17 17 41 16 16 20 5 5 22 5 5 6 17 17 23 17 17 24 6 6 18 20 20 25 21 21 25 1 1 23 2 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 9 8 15 15 18 19 19 22 4 10 11 10 11 11 9 12 13 12 13 13 8 26 27 26 27 27 14 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 16 39 40 39 40 40 4 5 5 17 41 42 41 42 42 20 21 21 22 43 43 6 44 44 23 45 45 24 46 46 18 47 47 25 48 48 25 49 49 23 24 24 107.4754 110.0502 129.5119 120.2956 127.6183 124.673 107.0773 105.6952 100.9417 110.6109 106.1673 109.6186 115.1417 113.5307 100.1087 110.4363 112.3079 110.0042 111.0443 112.3049 104.5541 108.0114 110.8979 112.3696 111.9005 108.9905 113.9413 108.5863 107.9534 109.7233 109.8398 106.5162 112.1873 107.5921 110.5889 108.0318 109.8321 108.4813 111.4648 110.4018 109.1231 108.9632 108.3778 108.4378 111.6257 110.7681 108.8884 109.0026 108.3099 108.1512 112.1935 110.1825 109.6073 109.0289 108.764 106.9123 125.5574 117.9282 116.513 112.1134 108.5856 109.7321 109.5587 109.6913 107.0212 120.2984 121.5048 118.0998 105.3784 122.0151 132.5694 111.4324 121.794 126.7593 121.452 119.6431 118.9034 121.46 119.6387 118.8994 110.3878 121.8045 127.8045 118.8012 120.6893 120.5093 118.7815 120.6528 120.5649 119.2607 119.3375 121.4018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 37.6347 -78.3459 158.0716 -42.8568 -162.7162 77.9155 -18.7186 97.9958 -132.5478 156.8747 -86.4109 43.0455 -5.1746 110.7542 -123.0409 178.762 -65.3092 60.8958 -172.9383 6.6118 2.2665 -178.1834 -101.4497 78.9646 68.2415 -111.3443 172.509 -5.5349 1.3656 -176.6783 -173.2818 8.0059 -1.8095 179.4782 1.445 -179.9211 -0.5397 178.8634 -54.2212 -176.828 68.0694 -164.6686 72.7246 -42.378 65.0033 -57.6035 -172.7061 169.2316 50.5455 -67.7712 -80.0136 161.3003 42.9836 47.4963 -71.1898 170.4936 27.6195 144.511 -92.4842 -88.6344 28.2571 151.2619 146.4172 -96.6913 26.3135 63.5138 -57.7376 -176.823 173.0854 51.834 -67.2514 -62.6929 176.0558 56.9704 -71.9362 49.7287 168.5376 176.8939 -61.4412 57.3677 53.251 174.9159 -66.2752 163.8263 -74.4968 42.8877 -74.1918 47.4851 164.8696 42.5785 164.2554 -78.3602 -62.9511 175.8597 59.1989 174.7146 53.5253 -63.1354 58.4724 -62.7168 -179.3775 -69.9003 106.4509 50.7269 -132.9219 167.9264 -15.7224 176.075 -3.4813 -0.3985 -179.9548 -176.0074 3.4759 0.4213 179.9046 -0.5332 -179.8912 177.2146 -2.1435 -0.0863 -179.9264 179.4731 -0.367 0.0417 179.7224 -179.4454 0.2354 -179.3852 0.5726 0.4552 -179.5871 179.4071 -0.5506 -0.2739 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0646353382 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 6.754623 0.000000 8.437521 4.423044 0.000000 7.160563 2.241476 2.267811 0.000000 8.978542 4.203674 2.269500 2.352474 0.000000 11.003579 5.943333 4.126170 4.452339 2.199675 0.000000 7.216578 1.405313 3.670512 1.495791 2.932159 4.638410 0.000000 6.333779 2.315135 2.806304 1.484267 3.736895 5.872704 2.443503 0.000000 5.694523 1.405162 4.229299 2.302946 4.618863 6.633974 2.265911 1.530152 0.000000 6.594271 2.419074 4.482721 2.488447 3.428428 4.980512 1.535830 3.343148 2.959798 0.000000 8.678896 2.343811 4.229157 2.540459 2.976720 4.026911 1.517531 3.656716 3.553932 2.540092 0.000000 7.403716 3.073085 3.029858 2.491649 4.393767 6.352623 3.435223 1.527475 2.498496 4.655419 4.227858 0.000000 5.524422 3.604872 3.059545 2.504268 4.345076 6.541355 3.591272 1.521209 2.509210 4.000204 4.940252 2.525042 0.000000 6.672912 2.902120 5.963036 3.849347 4.806293 6.061996 2.574327 4.489545 3.634429 1.526527 3.166668 5.716991 5.201698 0.000000 8.092103 3.519707 1.212707 1.335902 1.431803 3.564392 2.558845 2.446078 3.593139 3.357920 3.113818 3.059107 3.054163 4.822187 0.000000 6.024061 4.169681 6.916814 4.933283 5.826122 7.068752 3.894773 5.420697 4.544685 2.536825 4.650245 6.792608 5.777127 1.534019 5.847670 0.000000 4.523092 4.274879 6.913535 4.998256 6.287186 7.853865 4.264188 5.102299 4.175538 3.041594 5.376847 6.519673 5.153484 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3.712913 3.805343 3.496123 1.090816 3.898187 5.106637 4.173376 3.140911 5.678548 6.365054 4.040253 3.152007 6.745868 6.974321 4.476796 7.634119 7.840054 8.123100 4.362001 4.580573 3.724163 4.278547 1.783373 1.771113 0.000000 8.450858 3.991950 2.451048 2.790729 4.182956 6.032124 4.038083 2.182472 3.475391 5.213985 4.715139 1.089344 2.833067 6.464849 2.854566 7.576047 7.418613 5.395473 4.736676 7.571967 7.447491 6.362392 7.748860 7.625936 7.762553 3.657541 4.311684 5.604960 5.070717 5.304775 5.536182 4.226500 0.000000 8.423388 2.845576 3.589206 2.730660 4.497985 6.215887 3.342641 2.171974 2.696630 4.738843 3.825525 1.093097 3.487999 5.680917 3.376618 6.958545 6.937884 5.706707 4.954461 6.910689 7.297150 6.602721 7.238063 7.611823 7.568947 2.640984 3.762763 5.347459 4.815419 4.681700 4.391924 3.254966 1.776353 0.000000 7.488160 3.700271 3.946038 3.437675 5.450879 7.425620 4.317103 2.155854 2.802465 5.394391 5.225672 1.093307 2.754416 6.389031 4.074751 7.408857 7.020355 6.538519 6.156966 6.852761 7.161775 7.624619 6.834185 7.146677 6.973118 2.497120 3.607567 6.073047 5.101479 6.043586 5.789953 4.862503 1.770023 1.773735 0.000000 6.592383 4.456972 2.508430 2.889794 4.289352 6.441955 4.233157 2.179688 3.487000 4.663129 5.448964 2.762533 1.089660 6.031753 2.947754 6.672232 6.174181 4.962790 5.380408 6.500927 5.760104 6.222540 6.451255 5.695274 6.045358 4.025715 3.658331 4.951435 4.037546 5.830477 6.283716 5.471163 2.615550 3.789627 3.030667 0.000000 5.205160 3.774991 3.449619 2.708045 4.362403 6.548268 3.548362 2.171471 2.792572 3.463923 4.997323 3.491322 1.092944 4.681555 3.259036 5.078739 4.443313 4.681382 5.656796 4.828250 3.994674 6.042695 4.822276 3.977562 4.400950 3.565087 2.461531 3.874646 2.584743 5.372861 5.657087 5.354530 3.804860 4.321094 3.778209 1.776921 0.000000 5.308875 4.067805 4.011784 3.444276 5.456857 7.668831 4.364778 2.148317 2.731594 4.710544 5.753368 2.824687 1.093917 5.773747 4.101025 6.309052 5.541557 6.091741 6.588327 5.507909 5.270143 7.405526 5.220546 4.965396 4.930420 2.961091 2.695308 5.328952 3.941437 6.365016 6.347448 5.855912 3.254393 3.787307 2.593924 1.770017 1.770902 0.000000 7.813439 3.470182 6.367154 4.351414 4.887880 5.762073 2.947320 5.222258 4.487431 2.168327 2.969126 6.348773 6.046717 1.094130 5.164461 2.163598 3.466707 4.653164 5.571304 4.137627 4.446157 5.221419 5.449992 5.692228 6.092374 5.271959 4.327216 2.422976 3.055725 3.008047 2.514961 4.026366 6.981553 6.116073 7.058624 6.794689 5.577451 6.689507 0.000000 6.563178 2.498912 6.280624 4.039722 5.395240 6.759767 2.699580 4.405378 3.275136 2.160377 3.306344 5.526714 5.216518 1.093271 5.184486 2.159548 2.755345 5.457766 6.251366 2.891013 3.925323 6.313052 4.097277 4.891380 4.939896 3.883669 2.996168 3.048483 2.615128 3.843154 2.851037 4.186272 6.353877 5.344278 6.019314 6.142158 4.838371 5.620164 1.757361 0.000000 6.551461 4.894934 7.934300 5.917122 6.771339 7.854640 4.716918 6.404861 5.422769 3.483317 5.238573 7.731529 6.818245 2.158340 6.841173 1.094765 2.143397 6.323954 7.688246 2.762670 3.312141 7.050610 4.113569 4.506973 4.806275 6.098635 4.789665 3.843334 3.707465 5.348698 4.800827 6.275110 8.471601 7.700204 8.212895 7.698472 6.104919 7.230985 2.435103 2.489981 0.000000 6.542880 4.913476 6.925855 5.219593 5.677794 6.745442 4.287957 5.918692 5.328732 2.790503 4.916371 7.354263 6.131833 2.172897 5.886124 1.094508 2.144888 4.991101 6.683215 3.414552 2.634342 5.751577 4.577950 4.025961 4.800123 6.225574 4.692678 2.725015 2.921764 4.773013 4.825806 5.986614 7.913038 7.476230 7.952552 6.849062 5.287634 6.726776 2.514060 3.065147 1.760103 0.000000 8.311992 4.930620 3.596175 3.325285 2.157933 3.317056 3.576760 4.569035 5.197881 3.092273 4.020738 5.687192 4.676285 4.338608 2.851875 4.833087 5.314065 1.076346 3.238159 6.446503 5.026266 2.240871 7.194381 5.942611 6.954165 6.269179 5.148943 2.185341 3.256965 3.443443 4.834863 4.631528 5.630659 5.994226 6.593692 4.700863 4.137901 5.725858 4.506475 5.205910 5.805806 4.327352 0.000000 10.996565 5.122944 3.140208 3.638107 2.143161 2.142158 4.143119 4.822719 5.742016 5.142277 3.528611 4.780754 5.737484 6.292465 2.779373 7.556785 8.187966 3.242543 1.078896 8.874392 8.359606 3.204085 9.640407 9.164915 9.757723 6.422750 6.451989 4.806397 5.704019 3.210296 4.498977 3.013462 4.367439 4.537003 5.852949 5.520698 6.030987 6.696002 6.149586 6.665541 8.347802 7.487181 4.217239 0.000000 4.874068 4.335961 7.993643 5.862914 7.521329 9.093824 4.874242 5.708514 4.373709 4.091971 5.792498 6.891152 6.038737 3.130986 7.072855 2.725561 2.154878 7.473001 8.558164 1.085166 3.387870 8.476114 2.139547 3.871789 3.376669 4.659499 3.598024 4.958694 3.880936 6.342336 5.372121 6.597907 7.821743 6.925176 7.035023 7.089426 5.514977 6.057602 3.929685 2.554814 2.638149 3.763989 6.947848 8.998863 0.000000 4.875430 5.503199 6.571722 5.285358 6.000812 7.504342 4.961724 5.607094 5.290927 3.540251 6.079875 7.141111 5.204486 3.718220 5.845242 2.747923 2.152492 5.343642 7.263630 3.388127 1.085042 6.412388 3.871418 2.141794 3.376223 6.180796 4.409489 3.542221 2.879430 6.041262 6.297825 7.009622 7.604399 7.600297 7.564447 5.832054 4.154660 5.665929 4.492487 4.374044 3.596333 2.395344 4.375754 8.069609 4.291110 0.000000 10.961344 6.745249 5.299228 5.348841 3.245204 2.155985 5.325262 6.804031 7.405988 5.086145 4.942652 7.616615 7.207061 5.938601 4.629519 6.535330 7.450333 2.201307 3.175546 8.633605 7.371322 1.079287 9.592908 8.464289 9.497394 8.422591 7.541782 4.065961 5.653655 3.928467 5.631382 5.392187 7.420287 7.650912 8.653464 7.121082 6.821258 8.287077 5.586991 6.860108 7.255043 5.880392 2.758380 4.193494 8.944770 6.625794 0.000000 2.872506 5.543609 8.606289 6.775965 8.740963 10.622480 6.259339 6.119353 4.920239 5.618536 7.486606 7.205581 5.973291 5.173205 7.964404 4.682702 3.418224 8.793613 9.921611 2.156869 3.869548 9.984937 1.083126 3.405064 2.154139 4.927609 3.986404 6.508194 4.975504 8.126203 7.281506 8.140582 8.127232 7.502615 7.010453 7.007635 5.503938 5.590690 6.147251 4.641576 4.841924 5.532878 8.140864 10.302576 2.469960 4.954529 10.531027 0.000000 2.872978 6.497815 7.300322 6.280575 7.469669 9.295341 6.327015 6.022580 5.750507 5.229541 7.711009 7.443066 5.124187 5.549485 6.893921 4.697096 3.417759 7.070032 8.826553 3.869756 2.158861 8.301820 3.405774 1.083086 2.152588 6.385599 4.731221 5.504192 4.238967 7.892879 7.989901 8.477472 7.915511 8.128916 7.539857 5.727198 4.134800 5.159936 6.522794 5.845793 5.426431 4.710026 6.090666 9.499243 4.954862 2.471882 8.645181 4.298086 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3460483 0.1173970 0.1065233 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= 718 718 718 718 718 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 2441.8850795262 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 -0.0635010378 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 2446.4056047594 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 -0.0640155053 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 2442.8929040318 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 -0.0637678015 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 2441.9378780734 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 -0.0636124869 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 2439.6951133758 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 -0.0635300379 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 2439.8013962450 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 -0.0635227850 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 2439.1881890731 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 -0.0634945452 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 2438.7980856581 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 -0.0634733953 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 2438.6893065994 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 -0.0634678492 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 2438.8428042301 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 -0.0634787980 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 2439.1265582000 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 -0.0634984966 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 2439.5185669368 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 -0.0635221802 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 2439.6543664179 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 -0.0635305495 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 2439.6052848418 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 -0.0635281072 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 2439.6214907942 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 -0.0635287182 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 702 RedAO= T EigKep= 1.39D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 9.22D-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= 719 719 719 719 719 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.04718985657 -1513.31045381825 -0.263263961685 -1513.69188831574 -0.381434497485 -1513.30714143962 0.384746876119 -1513.74213234251 -0.434990902888 -1513.77665778479 -0.034525442279 -1513.77710184939 -0.000444064599 -1513.77711305465 -0.000011205266 -1513.77711621483 -0.000003160177 -1513.77711635737 -0.000000142543 -1513.77711637117 -0.000000013800 -1513.77711637274 -0.000000001568 -1513.77711637316 -0.000000000422 -1513.77711637293 0.000000000233 -1513.77711637283 0.000000000100 -1513.77711637274 0.000000000090 -1513.77711637 16 1.508747506774e+03 -8.480635510569e+03 2.989843513845e+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. -1.99584371e+00 -9.10913447e-01 1.08065055e+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 -0.003678377 0.003241494 -0.014293188 0.007046519 0.013230550 0.006088603 0.005201313 -0.009889011 -0.016543666 0.000450176 -0.004897241 -0.000556675 -0.000592982 0.001518502 -0.001015644 0.005979428 -0.008486562 0.011954634 -0.002610636 -0.005084298 0.011749352 -0.000732455 0.003705694 -0.007421705 -0.005905199 0.006243380 -0.011826786 -0.004807804 -0.003331416 -0.000434805 0.003838247 -0.000480486 0.005099487 0.005355920 -0.000553888 -0.001965512 -0.003649147 -0.002419806 -0.002889540 0.002692105 0.002029979 0.003126316 -0.002628674 0.006970807 0.006677921 -0.002405319 0.000013341 0.003001950 -0.001159048 0.000106472 0.002270037 -0.010778257 0.000736856 -0.000503588 0.015086824 0.002742342 -0.005967622 0.002084391 0.003594965 0.002308167 -0.001497011 -0.004131299 0.001496112 -0.010966889 -0.004100227 0.006663844 0.001604548 0.004851441 -0.001020446 -0.002720322 -0.004233170 -0.001904192 0.002013248 -0.001564784 0.007107863 0.001204056 -0.000028163 0.000594442 0.000498544 -0.000802736 0.001448640 0.000897694 -0.000414648 -0.000199275 0.001878842 0.000915813 -0.000367397 -0.001094230 -0.001571028 -0.000651555 -0.001364037 0.002101096 -0.000834844 0.000199261 -0.000245075 -0.002086623 -0.000531970 -0.002169347 0.000356495 0.000079830 0.000675677 0.001977733 -0.001029094 0.001295794 -0.001229023 0.001610411 -0.001902420 0.000182197 -0.001097980 -0.000017426 0.001666637 0.000524654 0.001956606 -0.001136089 0.000850152 -0.000508165 0.001088407 0.000790060 0.000024167 -0.001374331 -0.000340498 0.001511188 0.000632527 -0.000481290 -0.001429719 0.000103314 0.000751809 0.000706550 -0.000518235 -0.000362085 0.000449849 -0.000684871 0.000683458 0.000314659 0.000789563 -0.000029284 -0.000897076 0.000623167 -0.000286328 -0.000268715 0.000388125 -0.000009323 0.000772776 -0.000914746 -0.000563255 -0.000283293 -0.001055175 0.016543666 0.004284757 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1513.78087617365 -1513.78087761778 -0.000001444128 -1513.78087762265 -0.000000004876 -1513.78087763082 -0.000000008164 -1513.78087763112 -0.000000000298 -1513.78087763137 -0.000000000252 -1513.78087763127 0.000000000101 -1513.78087763109 0.000000000179 -1513.78087763124 -0.000000000153 -1513.78087763 9 1.508079620088e+03 -8.422729289531e+03 2.961313776472e+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) PT244588.700S Mon Dec 6 23:36:39 2021 -1.96112509e+00 -7.92040300e-01 1.18171982e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1513.7808776 1.703E-9 3.773E-6 4.6013213,-9.7900508,5.1887294,20.0436816,-12.011923,7.7367527 C01 [X(C19H24Cl1N3O2)] -0.9745469 2.1871333 0.369469 -0.000003000 -0.000002441 0.000009672 -0.000003149 -0.000000678 -0.000004758 -0.000000931 -0.000001464 -0.000002319 -0.000004208 0.000013717 -0.000002047 -0.000007301 0.000005011 -0.000001501 0.000003793 -0.000003060 0.000006625 0.000006535 0.000000979 -0.000000217 -0.000000894 -0.000008283 -0.000005291 -0.000002115 0.000008226 0.000006032 -0.000009757 -0.000000826 0.000002948 0.000004312 -0.000000176 0.000004707 0.000001414 0.000002557 -0.000007584 -0.000005361 0.000001231 -0.000001858 0.000003799 -0.000001725 -0.000000993 0.000002596 -0.000007828 -0.000002359 0.000000606 -0.000001862 0.000002978 -0.000000391 -0.000001270 0.000004665 0.000003577 0.000001195 -0.000005570 0.000011466 -0.000002366 -0.000005070 -0.000002214 0.000001810 0.000001064 -0.000001790 -0.000001792 -0.000000162 0.000006075 0.000000328 -0.000001129 -0.000000266 -0.000002436 0.000009668 0.000000889 -0.000003907 0.000012031 -0.000006105 0.000002537 -0.000009112 -0.000000656 -0.000000450 -0.000000305 -0.000003247 -0.000002309 -0.000000469 0.000004496 -0.000002401 -0.000000409 0.000003390 0.000001357 -0.000000014 0.000001793 -0.000000278 -0.000004584 0.000001280 0.000001635 -0.000003558 0.000001536 0.000001290 -0.000004406 -0.000002578 0.000001554 -0.000002412 -0.000001452 0.000001458 -0.000002007 -0.000004075 0.000002629 -0.000002022 -0.000001086 -0.000000312 0.000000668 -0.000001981 0.000000352 0.000001516 -0.000002048 0.000001158 -0.000000300 0.000001778 -0.000000409 0.000000691 0.000000673 0.000000978 -0.000001467 0.000003044 -0.000000065 0.000001530 0.000000846 -0.000001513 0.000002561 0.000001987 -0.000000174 0.000000347 0.000000654 0.000001630 -0.000004396 -0.000000607 -0.000000742 0.000002063 0.000000318 -0.000001529 0.000003121 0.000004403 0.000000214 -0.000001410 -0.000003108 0.000000023 0.000001832 -0.000002937 -0.000001573 0.000003012 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES2-316 PAULAPLA Optimization oxpoconazole CONF64 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 CONF64 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/CONF64/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 1.7701 1.4273 1.4267 1.2251 1.5145 1.5061 1.34 1.4498 1.3848 1.3686 1.3144 1.3823 1.5398 1.5202 1.5391 1.5341 1.5284 1.0892 1.0953 1.5322 1.0901 1.0915 1.0885 1.0918 1.0908 1.0893 1.0931 1.0933 1.0897 1.0929 1.0939 1.5436 1.0941 1.0933 1.5123 1.0948 1.0945 1.4008 1.3983 1.3679 1.0763 1.0789 1.3926 1.0852 1.3952 1.085 1.0793 1.3916 1.0831 1.3893 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 24 107.4754 110.0502 129.5119 120.2956 127.6183 124.673 107.0773 105.6952 100.9417 110.6109 106.1673 109.6186 115.1417 113.5307 100.1087 110.4363 112.3079 110.0042 111.0443 112.3049 104.5541 108.0114 110.8979 112.3696 111.9005 108.9905 113.9413 108.5863 107.9534 109.7233 109.8398 106.5162 112.1873 107.5921 110.5889 108.0318 109.8321 108.4813 111.4648 110.4018 109.1231 108.9632 108.3778 108.4378 111.6257 110.7681 108.8884 109.0026 108.3099 108.1512 112.1935 110.1825 109.6073 109.0289 108.764 106.9123 125.5574 117.9282 116.513 112.1134 108.5856 109.7321 109.5587 109.6913 107.0212 120.2984 121.5048 118.0998 105.3784 122.0151 132.5694 111.4324 121.794 126.7593 121.452 119.6431 118.9034 121.46 119.6387 118.8994 110.3878 121.8045 127.8045 118.8012 120.6893 120.5093 118.7815 120.6528 120.5649 119.2607 119.3375 121.4018 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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164.8696 42.5785 164.2554 -78.3602 -62.9511 175.8597 59.1989 174.7146 53.5253 -63.1354 58.4724 -62.7168 -179.3775 -69.9003 106.4509 50.7269 -132.9219 167.9264 -15.7224 176.075 -3.4813 -0.3985 -179.9548 -176.0074 3.4759 0.4213 179.9046 -0.5332 -179.8912 177.2146 -2.1435 -0.0863 -179.9264 179.4731 -0.367 0.0417 179.7224 -179.4454 0.2354 -179.3852 0.5726 0.4552 -179.5871 179.4071 -0.5506 -0.2739 179.7684 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00102 0.00160 0.00178 0.00221 0.00249 0.00335 0.00365 0.00410 0.00597 0.00689 0.01152 0.01399 0.01477 0.01547 0.01717 0.01736 0.01996 0.02028 0.02240 0.02524 0.02574 0.02642 0.02852 0.02889 0.03021 0.03309 0.03772 0.03804 0.03946 0.04022 0.04338 0.04391 0.04393 0.04459 0.04535 0.04589 0.04628 0.04649 0.04716 0.04781 0.04897 0.05349 0.05655 0.06110 0.06291 0.06501 0.06943 0.07411 0.07755 0.07842 0.09146 0.09483 0.10017 0.10093 0.10507 0.10630 0.11239 0.11527 0.11689 0.11737 0.11895 0.12090 0.12349 0.12405 0.12475 0.12584 0.13047 0.13269 0.14169 0.14665 0.14759 0.14877 0.15094 0.15192 0.15600 0.17320 0.17970 0.18168 0.18782 0.19033 0.19127 0.19249 0.20205 0.20365 0.21453 0.22094 0.22872 0.23328 0.23851 0.24200 0.24776 0.24815 0.26044 0.27056 0.27510 0.28071 0.28132 0.29326 0.29654 0.30636 0.31644 0.32283 0.32589 0.32778 0.32923 0.33028 0.33302 0.33453 0.33556 0.33659 0.33723 0.33800 0.33939 0.34144 0.34216 0.34518 0.34583 0.34626 0.34695 0.34789 0.35040 0.35358 0.35555 0.35629 0.35927 0.36076 0.36939 0.37148 0.37678 0.40085 0.40917 0.41689 0.43272 0.45988 0.46087 0.46267 0.50203 0.51423 0.57017 0.73583 0.77284 Angle between quadratic step and forces= 78.71 degrees. 1 2 0.00033691 0.00000006 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 3.34505 2.69711 2.69603 2.31508 2.86191 2.84616 2.53215 2.73972 2.61694 2.58635 2.48378 2.61223 2.90984 2.87285 2.90851 2.89903 2.88831 2.05825 2.06975 2.89549 2.06001 2.06260 2.05700 2.06313 2.06134 2.05856 2.06565 2.06605 2.05916 2.06536 2.06720 2.91699 2.06761 2.06598 2.85787 2.06881 2.06832 2.64713 2.64243 2.58487 2.03400 2.03882 2.63159 2.05067 2.63663 2.05043 2.03956 2.62983 2.04681 2.62542 2.04674 1.87580 1.92074 2.26041 2.09955 2.22736 2.17595 1.86885 1.84473 1.76177 1.93052 1.85297 1.91320 2.00960 1.98148 1.74723 1.92748 1.96014 1.91994 1.93809 1.96009 1.82481 1.88515 1.93553 1.96122 1.95303 1.90224 1.98865 1.89519 1.88414 1.91503 1.91707 1.85906 1.95804 1.87784 1.93014 1.88551 1.91693 1.89336 1.94543 1.92688 1.90456 1.90177 1.89155 1.89260 1.94824 1.93327 1.90046 1.90245 1.89036 1.88759 1.95815 1.92305 1.91301 1.90291 1.89829 1.86597 2.19139 2.05823 2.03354 1.95675 1.89518 1.91519 1.91216 1.91447 1.86787 2.09960 2.12066 2.06123 1.83920 2.12957 2.31377 1.94486 2.12571 2.21237 2.11974 2.08817 2.07526 2.11988 2.08809 2.07519 1.92663 2.12589 2.23061 2.07347 2.10643 2.10328 2.07313 2.10579 2.10425 2.08149 2.08283 2.11886 0.65685 -1.36739 2.75887 -0.74799 -2.83993 1.35988 -0.32670 1.71035 -2.31340 2.73798 -1.50815 0.75129 -0.09031 1.93302 -2.14747 3.11999 -1.13986 1.06283 -3.01834 0.11540 0.03956 -3.10989 -1.77063 1.37819 1.19104 -1.94332 3.01085 -0.09660 0.02383 -3.08362 -3.02434 0.13973 -0.03158 3.13249 0.02522 -3.14022 -0.00942 3.12176 -0.94634 -3.08623 1.18803 -2.87401 1.26928 -0.73964 1.13452 -1.00537 -3.01429 2.95365 0.88218 -1.18283 -1.39650 2.81522 0.75021 0.82897 -1.24250 2.97567 0.48205 2.52219 -1.61415 -1.54696 0.49318 2.64002 2.55546 -1.68758 0.45926 1.10852 -1.00771 -3.08614 3.02091 0.90467 -1.17376 -1.09420 3.07275 0.99432 -1.25552 0.86793 2.94154 3.08738 -1.07235 1.00126 0.92940 3.05286 -1.15672 2.85931 -1.30021 0.74853 -1.29489 0.82877 2.87752 0.74313 2.86680 -1.36764 -1.09870 3.06933 1.03322 3.04934 0.93419 -1.10192 1.02054 -1.09461 -3.13073 -1.21999 1.85792 0.88535 -2.31992 2.93087 -0.27441 3.07309 -0.06076 -0.00696 -3.14080 -3.07191 0.06067 0.00735 3.13993 -0.00931 -3.13969 3.09298 -0.03741 -0.00151 -3.14031 3.13240 -0.00640 0.00073 3.13675 -3.13191 0.00411 -3.13086 0.00999 0.00794 -3.13439 3.13125 -0.00961 -0.00478 3.13755 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00002 -0.00002 -0.00002 -0.00003 0.00004 0.00001 0.00003 -0.00002 -0.00002 -0.00001 0.00003 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00002 0.00001 -0.00002 -0.00001 -0.00000 0.00001 0.00001 0.00002 0.00003 -0.00000 -0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00002 -0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00002 0.00002 0.00003 0.00004 0.00001 -0.00003 -0.00004 -0.00004 -0.00000 -0.00002 -0.00001 0.00005 0.00004 0.00006 0.00002 0.00002 0.00003 -0.00004 -0.00003 -0.00001 -0.00000 0.00002 0.00001 0.00003 0.00002 0.00003 0.00002 0.00002 0.00001 -0.00003 -0.00001 -0.00003 -0.00001 0.00002 -0.00000 -0.00000 -0.00001 -0.00003 -0.00005 -0.00006 -0.00002 -0.00004 -0.00005 -0.00003 -0.00005 -0.00006 0.00003 0.00001 0.00002 0.00003 0.00002 0.00003 0.00003 0.00002 0.00002 -0.00005 -0.00006 -0.00005 -0.00006 -0.00007 -0.00007 -0.00006 -0.00007 -0.00007 0.00010 0.00011 0.00012 0.00010 0.00011 0.00012 0.00010 0.00011 0.00011 0.00013 0.00012 0.00014 0.00015 0.00014 0.00015 0.00016 0.00015 0.00016 -0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00005 0.00006 0.00007 -0.00015 -0.00011 -0.00013 -0.00016 -0.00012 -0.00014 -0.00016 -0.00012 -0.00014 -0.00040 -0.00043 -0.00045 -0.00048 -0.00042 -0.00045 -0.00004 -0.00003 -0.00001 0.00000 0.00004 0.00004 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 3.34502 2.69710 2.69601 2.31508 2.86191 2.84616 2.53217 2.73972 2.61693 2.58637 2.48379 2.61223 2.90987 2.87286 2.90855 2.89903 2.88831 2.05825 2.06975 2.89548 2.06001 2.06260 2.05700 2.06313 2.06134 2.05856 2.06566 2.06605 2.05916 2.06536 2.06720 2.91700 2.06761 2.06599 2.85786 2.06880 2.06832 2.64713 2.64243 2.58488 2.03400 2.03881 2.63158 2.05067 2.63662 2.05043 2.03955 2.62984 2.04682 2.62543 2.04674 1.87581 1.92075 2.26040 2.09956 2.22736 2.17595 1.86885 1.84472 1.76176 1.93052 1.85297 1.91319 2.00961 1.98149 1.74722 1.92750 1.96014 1.91993 1.93809 1.96009 1.82482 1.88514 1.93555 1.96121 1.95301 1.90227 1.98863 1.89517 1.88411 1.91507 1.91708 1.85909 1.95802 1.87782 1.93013 1.88554 1.91694 1.89336 1.94542 1.92687 1.90455 1.90177 1.89157 1.89260 1.94821 1.93326 1.90046 1.90246 1.89037 1.88761 1.95818 1.92305 1.91300 1.90290 1.89826 1.86599 2.19140 2.05824 2.03353 1.95673 1.89515 1.91520 1.91215 1.91449 1.86789 2.09960 2.12066 2.06123 1.83920 2.12957 2.31377 1.94486 2.12570 2.21238 2.11974 2.08816 2.07526 2.11987 2.08809 2.07519 1.92664 2.12589 2.23060 2.07348 2.10643 2.10327 2.07314 2.10579 2.10424 2.08150 2.08284 2.11884 0.65685 -1.36737 2.75889 -0.74796 -2.83990 1.35989 -0.32673 1.71031 -2.31343 2.73798 -1.50817 0.75128 -0.09027 1.93307 -2.14741 3.12001 -1.13984 1.06287 -3.01838 0.11537 0.03955 -3.10989 -1.77061 1.37821 1.19107 -1.94330 3.01088 -0.09659 0.02386 -3.08361 -3.02437 0.13972 -0.03161 3.13248 0.02524 -3.14022 -0.00942 3.12175 -0.94637 -3.08628 1.18797 -2.87403 1.26925 -0.73968 1.13449 -1.00542 -3.01435 2.95368 0.88220 -1.18281 -1.39647 2.81524 0.75023 0.82900 -1.24248 2.97570 0.48200 2.52213 -1.61421 -1.54703 0.49311 2.63995 2.55540 -1.68765 0.45919 1.10863 -1.00760 -3.08602 3.02101 0.90478 -1.17364 -1.09410 3.07286 0.99443 -1.25539 0.86805 2.94167 3.08753 -1.07221 1.00141 0.92956 3.05300 -1.15656 2.85931 -1.30021 0.74855 -1.29491 0.82877 2.87752 0.74318 2.86685 -1.36758 -1.09885 3.06922 1.03309 3.04918 0.93407 -1.10206 1.02038 -1.09473 -3.13086 -1.22039 1.85749 0.88491 -2.32040 2.93045 -0.27486 3.07305 -0.06079 -0.00696 -3.14080 -3.07187 0.06071 0.00736 3.13994 -0.00932 -3.13970 3.09298 -0.03740 -0.00150 -3.14031 3.13239 -0.00641 0.00073 3.13675 -3.13192 0.00411 -3.13087 0.01000 0.00794 -3.13438 3.13125 -0.00961 -0.00479 3.13754 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001564 0.000337 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.522991e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 7 9 15 7 8 15 15 18 19 19 22 10 11 9 12 13 26 27 14 28 29 30 31 32 33 34 35 36 37 38 16 39 40 17 41 42 20 21 22 43 44 23 45 24 46 47 25 48 25 49 1.7701 1.4273 1.4267 1.2251 1.5145 1.5061 1.34 1.4498 1.3848 1.3686 1.3144 1.3823 1.5398 1.5202 1.5391 1.5341 1.5284 1.0892 1.0953 1.5322 1.0901 1.0915 1.0885 1.0918 1.0908 1.0893 1.0931 1.0933 1.0897 1.0929 1.0939 1.5436 1.0941 1.0933 1.5123 1.0948 1.0945 1.4008 1.3983 1.3679 1.0763 1.0789 1.3926 1.0852 1.3952 1.085 1.0793 1.3916 1.0831 1.3893 1.0831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 7 7 7 8 15 15 18 19 2 2 2 4 4 10 4 4 4 9 9 12 2 2 2 8 8 26 7 7 7 14 14 28 7 7 7 30 30 31 8 8 8 33 33 34 8 8 8 36 36 37 10 10 10 16 16 39 3 3 4 14 14 14 17 17 41 16 16 20 5 5 22 5 5 6 17 17 23 17 17 24 6 6 18 20 20 25 21 21 25 1 1 23 2 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 9 8 15 15 18 19 19 22 4 10 11 10 11 11 9 12 13 12 13 13 8 26 27 26 27 27 14 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 16 39 40 39 40 40 4 5 5 17 41 42 41 42 42 20 21 21 22 43 43 6 44 44 23 45 45 24 46 46 18 47 47 25 48 48 25 49 49 23 24 24 107.4754 110.0502 129.5119 120.2956 127.6183 124.673 107.0773 105.6952 100.9417 110.6109 106.1673 109.6186 115.1417 113.5307 100.1087 110.4363 112.3079 110.0042 111.0443 112.3049 104.5541 108.0114 110.8979 112.3696 111.9005 108.9905 113.9413 108.5863 107.9534 109.7233 109.8398 106.5162 112.1873 107.5921 110.5889 108.0318 109.8321 108.4813 111.4648 110.4018 109.1231 108.9632 108.3778 108.4378 111.6257 110.7681 108.8884 109.0026 108.3099 108.1512 112.1935 110.1825 109.6073 109.0289 108.764 106.9123 125.5574 117.9282 116.513 112.1134 108.5856 109.7321 109.5587 109.6913 107.0212 120.2984 121.5048 118.0998 105.3784 122.0151 132.5694 111.4324 121.794 126.7593 121.452 119.6431 118.9034 121.46 119.6387 118.8994 110.3878 121.8045 127.8045 118.8012 120.6893 120.5093 118.7815 120.6528 120.5649 119.2607 119.3375 121.4018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 37.6347 -78.3459 158.0716 -42.8568 -162.7162 77.9155 -18.7186 97.9958 -132.5478 156.8747 -86.4109 43.0455 -5.1746 110.7542 -123.0409 178.762 -65.3092 60.8958 -172.9383 6.6118 2.2665 -178.1834 -101.4497 78.9646 68.2415 -111.3443 172.509 -5.5349 1.3656 -176.6783 -173.2818 8.0059 -1.8095 179.4782 1.445 -179.9211 -0.5397 178.8634 -54.2212 -176.828 68.0694 -164.6686 72.7246 -42.378 65.0033 -57.6035 -172.7061 169.2316 50.5455 -67.7712 -80.0136 161.3003 42.9836 47.4963 -71.1898 170.4936 27.6195 144.511 -92.4842 -88.6344 28.2571 151.2619 146.4172 -96.6913 26.3135 63.5138 -57.7376 -176.823 173.0854 51.834 -67.2514 -62.6929 176.0558 56.9704 -71.9362 49.7287 168.5376 176.8939 -61.4412 57.3677 53.251 174.9159 -66.2752 163.8263 -74.4968 42.8877 -74.1918 47.4851 164.8696 42.5785 164.2554 -78.3602 -62.9511 175.8597 59.1989 174.7146 53.5253 -63.1354 58.4724 -62.7168 -179.3775 -69.9003 106.4509 50.7269 -132.9219 167.9264 -15.7224 176.075 -3.4813 -0.3985 -179.9548 -176.0074 3.4759 0.4213 179.9046 -0.5332 -179.8912 177.2146 -2.1435 -0.0863 -179.9264 179.4731 -0.367 0.0417 179.7224 -179.4454 0.2354 -179.3852 0.5726 0.4552 -179.5871 179.4071 -0.5506 -0.2739 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2439.6214907942 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 -0.0635287182 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 7.012626 0.000000 8.653025 4.479767 0.000000 7.417655 2.269623 2.281562 0.000000 9.209695 4.239859 2.294886 2.373141 0.000000 11.237037 5.950336 4.186854 4.471225 2.217055 0.000000 7.416169 1.427252 3.710195 1.514458 2.956929 4.649201 0.000000 6.635783 2.346889 2.828869 1.506124 3.780515 5.912789 2.475080 0.000000 6.003568 1.426678 4.263042 2.334742 4.672817 6.674670 2.301173 1.539116 0.000000 6.668422 2.440364 4.474738 2.496118 3.478498 5.060362 1.539822 3.341837 2.980906 0.000000 8.864941 2.357227 4.307691 2.561460 2.984524 3.992138 1.520247 3.700522 3.586647 2.559565 0.000000 7.773507 3.123813 3.053343 2.497077 4.400572 6.339324 3.478317 1.534098 2.517496 4.671127 4.290405 0.000000 5.813881 3.634428 3.042779 2.520339 4.390474 6.605288 3.606370 1.528428 2.528723 3.963639 4.969135 2.543500 0.000000 6.745541 2.941975 5.968798 3.870245 4.827197 6.085398 2.575586 4.523269 3.696823 1.532230 3.149461 5.773599 5.206608 0.000000 8.319870 3.557425 1.225090 1.339956 1.449795 3.600644 2.582888 2.469826 3.626728 3.361864 3.156050 3.066217 3.062121 4.829319 0.000000 6.074132 4.253259 6.929279 4.989033 5.858892 7.101454 3.923709 5.502316 4.669455 2.552891 4.639544 6.894569 5.831372 1.543605 5.871367 0.000000 4.564140 4.420513 6.976385 5.116557 6.378433 7.944798 4.349716 5.248344 4.367821 3.068074 5.427334 6.693897 5.266265 2.535228 6.080974 1.512322 0.000000 9.149004 4.913412 3.328164 3.241647 1.384825 2.258163 3.507326 4.645198 5.360016 3.423190 3.588872 5.539535 5.010504 4.658900 2.543749 5.414517 6.038810 0.000000 10.534868 5.027804 3.063910 3.417089 1.368635 1.314359 3.832698 4.779583 5.651292 4.547883 3.324167 5.070006 5.556479 5.725535 2.496539 6.871103 7.549211 2.214514 0.000000 4.026715 4.442046 7.573976 5.592326 7.221458 8.900523 4.806248 5.404946 4.243212 3.851125 5.914952 6.712405 5.482473 3.187428 6.727225 2.527232 1.400800 7.091584 8.366635 0.000000 4.028124 5.114493 6.766314 5.260650 6.375583 8.028635 4.856126 5.345608 4.792395 3.531983 6.074100 6.857410 4.981499 3.522451 6.032120 2.540188 1.398313 5.917982 7.651328 2.400564 0.000000 10.452834 5.886751 4.296052 4.378639 2.189395 1.382333 4.477222 5.840465 6.520588 4.463919 4.121422 6.576065 6.321795 5.482012 3.604397 6.260740 7.089841 1.367856 2.149741 8.179779 7.051107 0.000000 2.734621 5.138858 7.944198 6.145516 7.959328 9.810336 5.636510 5.650285 4.563291 4.815249 6.901933 6.892522 5.441440 4.439200 7.267703 3.816516 2.436641 7.902207 9.177104 1.392576 2.786427 9.091904 0.000000 2.733748 5.736704 7.170401 5.842869 7.193640 9.019908 5.680728 5.593044 5.083195 4.562938 7.041670 7.035183 4.930348 4.689900 6.623377 3.827323 2.436894 6.858567 8.524429 2.786672 1.395247 8.082210 2.425211 0.000000 1.770126 5.728638 7.738560 6.243633 7.927997 9.845589 6.011428 5.726406 4.959754 5.096590 7.394020 7.039220 5.156831 5.042935 7.202362 4.304571 2.794056 7.779050 9.230952 2.396512 2.396561 9.028529 1.391646 1.389313 0.000000 6.162708 2.045160 4.980861 3.250304 5.596351 7.556962 3.228661 2.197994 1.089179 4.000210 4.313609 2.584051 3.105894 4.511089 4.482942 5.461563 5.066037 6.384466 6.471519 4.661372 5.564000 7.510172 4.807440 5.695172 5.324234 0.000000 4.994819 2.085612 4.774150 2.873113 5.082708 7.114327 2.713191 2.196822 1.095263 2.788981 4.138998 3.434050 2.588666 3.362816 4.119982 4.009577 3.445425 5.519954 6.204267 3.291440 3.804122 6.751147 3.530119 4.017158 3.872147 1.778287 0.000000 7.321735 3.364418 4.382473 2.822570 2.978675 4.323659 2.151612 3.957308 3.918572 1.090111 2.772777 5.248006 4.447675 2.159502 3.263880 2.909108 3.621838 2.561084 4.032631 4.645909 3.853172 3.539082 5.623100 4.982972 5.744985 4.973045 3.763697 0.000000 5.693909 2.735831 4.392925 2.571342 3.883985 5.711394 2.144413 3.030605 2.718458 1.091482 3.472512 4.518529 3.267737 2.162003 3.466094 2.667344 2.615003 3.820288 5.116912 3.387664 2.772916 5.030915 4.116668 3.623489 4.195015 3.754630 2.219389 1.748195 0.000000 9.357624 3.321536 4.392752 3.007574 2.559536 3.130264 2.178498 4.372494 4.443554 2.751123 1.088517 5.045147 5.469526 3.388583 3.224550 4.734454 5.683792 2.883313 2.758108 6.387390 6.221849 3.181176 7.438806 7.297373 7.827351 5.272862 4.870779 2.524063 3.729128 0.000000 8.976740 2.490159 5.358531 3.447295 4.039935 4.846518 2.122821 4.376942 3.889047 2.864407 1.091760 4.965403 5.674862 2.887301 4.206703 4.410630 5.322887 4.489332 4.322000 5.681439 6.190366 4.932746 6.771489 7.209727 7.446321 4.484819 4.363231 3.233439 3.840871 1.764239 0.000000 9.488347 2.675539 4.120446 2.713416 3.109628 4.018250 2.160406 3.712913 3.805343 3.496123 1.090816 3.898187 5.106637 4.173376 3.140911 5.678548 6.365054 4.040253 3.152007 6.745868 6.974321 4.476796 7.634119 7.840054 8.123100 4.362001 4.580573 3.724163 4.278547 1.783373 1.771113 0.000000 8.450858 3.991950 2.451048 2.790729 4.182956 6.032124 4.038083 2.182472 3.475391 5.213985 4.715139 1.089344 2.833067 6.464849 2.854566 7.576047 7.418613 5.395473 4.736676 7.571967 7.447491 6.362392 7.748860 7.625936 7.762553 3.657541 4.311684 5.604960 5.070717 5.304775 5.536182 4.226500 0.000000 8.423388 2.845576 3.589206 2.730660 4.497985 6.215887 3.342641 2.171974 2.696630 4.738843 3.825525 1.093097 3.487999 5.680917 3.376618 6.958545 6.937884 5.706707 4.954461 6.910689 7.297150 6.602721 7.238063 7.611823 7.568947 2.640984 3.762763 5.347459 4.815419 4.681700 4.391924 3.254966 1.776353 0.000000 7.488160 3.700271 3.946038 3.437675 5.450879 7.425620 4.317103 2.155854 2.802465 5.394391 5.225672 1.093307 2.754416 6.389031 4.074751 7.408857 7.020355 6.538519 6.156966 6.852761 7.161775 7.624619 6.834185 7.146677 6.973118 2.497120 3.607567 6.073047 5.101479 6.043586 5.789953 4.862503 1.770023 1.773735 0.000000 6.592383 4.456972 2.508430 2.889794 4.289352 6.441955 4.233157 2.179688 3.487000 4.663129 5.448964 2.762533 1.089660 6.031753 2.947754 6.672232 6.174181 4.962790 5.380408 6.500927 5.760104 6.222540 6.451255 5.695274 6.045358 4.025715 3.658331 4.951435 4.037546 5.830477 6.283716 5.471163 2.615550 3.789627 3.030667 0.000000 5.205160 3.774991 3.449619 2.708045 4.362403 6.548268 3.548362 2.171471 2.792572 3.463923 4.997323 3.491322 1.092944 4.681555 3.259036 5.078739 4.443313 4.681382 5.656796 4.828250 3.994674 6.042695 4.822276 3.977562 4.400950 3.565087 2.461531 3.874646 2.584743 5.372861 5.657087 5.354530 3.804860 4.321094 3.778209 1.776921 0.000000 5.308875 4.067805 4.011784 3.444276 5.456857 7.668831 4.364778 2.148317 2.731594 4.710544 5.753368 2.824687 1.093917 5.773747 4.101025 6.309052 5.541557 6.091741 6.588327 5.507909 5.270143 7.405526 5.220546 4.965396 4.930420 2.961091 2.695308 5.328952 3.941437 6.365016 6.347448 5.855912 3.254393 3.787307 2.593924 1.770017 1.770902 0.000000 7.813439 3.470182 6.367154 4.351414 4.887880 5.762073 2.947320 5.222258 4.487431 2.168327 2.969126 6.348773 6.046717 1.094130 5.164461 2.163598 3.466707 4.653164 5.571304 4.137627 4.446157 5.221419 5.449992 5.692228 6.092374 5.271959 4.327216 2.422976 3.055725 3.008047 2.514961 4.026366 6.981553 6.116073 7.058624 6.794689 5.577451 6.689507 0.000000 6.563178 2.498912 6.280624 4.039722 5.395240 6.759767 2.699580 4.405378 3.275136 2.160377 3.306344 5.526714 5.216518 1.093271 5.184486 2.159548 2.755345 5.457766 6.251366 2.891013 3.925323 6.313052 4.097277 4.891380 4.939896 3.883669 2.996168 3.048483 2.615128 3.843154 2.851037 4.186272 6.353877 5.344278 6.019314 6.142158 4.838371 5.620164 1.757361 0.000000 6.551461 4.894934 7.934300 5.917122 6.771339 7.854640 4.716918 6.404861 5.422769 3.483317 5.238573 7.731529 6.818245 2.158340 6.841173 1.094765 2.143397 6.323954 7.688246 2.762670 3.312141 7.050610 4.113569 4.506973 4.806275 6.098635 4.789665 3.843334 3.707465 5.348698 4.800827 6.275110 8.471601 7.700204 8.212895 7.698472 6.104919 7.230985 2.435103 2.489981 0.000000 6.542880 4.913476 6.925855 5.219593 5.677794 6.745442 4.287957 5.918692 5.328732 2.790503 4.916371 7.354263 6.131833 2.172897 5.886124 1.094508 2.144888 4.991101 6.683215 3.414552 2.634342 5.751577 4.577950 4.025961 4.800123 6.225574 4.692678 2.725015 2.921764 4.773013 4.825806 5.986614 7.913038 7.476230 7.952552 6.849062 5.287634 6.726776 2.514060 3.065147 1.760103 0.000000 8.311992 4.930620 3.596175 3.325285 2.157933 3.317056 3.576760 4.569035 5.197881 3.092273 4.020738 5.687192 4.676285 4.338608 2.851875 4.833087 5.314065 1.076346 3.238159 6.446503 5.026266 2.240871 7.194381 5.942611 6.954165 6.269179 5.148943 2.185341 3.256965 3.443443 4.834863 4.631528 5.630659 5.994226 6.593692 4.700863 4.137901 5.725858 4.506475 5.205910 5.805806 4.327352 0.000000 10.996565 5.122944 3.140208 3.638107 2.143161 2.142158 4.143119 4.822719 5.742016 5.142277 3.528611 4.780754 5.737484 6.292465 2.779373 7.556785 8.187966 3.242543 1.078896 8.874392 8.359606 3.204085 9.640407 9.164915 9.757723 6.422750 6.451989 4.806397 5.704019 3.210296 4.498977 3.013462 4.367439 4.537003 5.852949 5.520698 6.030987 6.696002 6.149586 6.665541 8.347802 7.487181 4.217239 0.000000 4.874068 4.335961 7.993643 5.862914 7.521329 9.093824 4.874242 5.708514 4.373709 4.091971 5.792498 6.891152 6.038737 3.130986 7.072855 2.725561 2.154878 7.473001 8.558164 1.085166 3.387870 8.476114 2.139547 3.871789 3.376669 4.659499 3.598024 4.958694 3.880936 6.342336 5.372121 6.597907 7.821743 6.925176 7.035023 7.089426 5.514977 6.057602 3.929685 2.554814 2.638149 3.763989 6.947848 8.998863 0.000000 4.875430 5.503199 6.571722 5.285358 6.000812 7.504342 4.961724 5.607094 5.290927 3.540251 6.079875 7.141111 5.204486 3.718220 5.845242 2.747923 2.152492 5.343642 7.263630 3.388127 1.085042 6.412388 3.871418 2.141794 3.376223 6.180796 4.409489 3.542221 2.879430 6.041262 6.297825 7.009622 7.604399 7.600297 7.564447 5.832054 4.154660 5.665929 4.492487 4.374044 3.596333 2.395344 4.375754 8.069609 4.291110 0.000000 10.961344 6.745249 5.299228 5.348841 3.245204 2.155985 5.325262 6.804031 7.405988 5.086145 4.942652 7.616615 7.207061 5.938601 4.629519 6.535330 7.450333 2.201307 3.175546 8.633605 7.371322 1.079287 9.592908 8.464289 9.497394 8.422591 7.541782 4.065961 5.653655 3.928467 5.631382 5.392187 7.420287 7.650912 8.653464 7.121082 6.821258 8.287077 5.586991 6.860108 7.255043 5.880392 2.758380 4.193494 8.944770 6.625794 0.000000 2.872506 5.543609 8.606289 6.775965 8.740963 10.622480 6.259339 6.119353 4.920239 5.618536 7.486606 7.205581 5.973291 5.173205 7.964404 4.682702 3.418224 8.793613 9.921611 2.156869 3.869548 9.984937 1.083126 3.405064 2.154139 4.927609 3.986404 6.508194 4.975504 8.126203 7.281506 8.140582 8.127232 7.502615 7.010453 7.007635 5.503938 5.590690 6.147251 4.641576 4.841924 5.532878 8.140864 10.302576 2.469960 4.954529 10.531027 0.000000 2.872978 6.497815 7.300322 6.280575 7.469669 9.295341 6.327015 6.022580 5.750507 5.229541 7.711009 7.443066 5.124187 5.549485 6.893921 4.697096 3.417759 7.070032 8.826553 3.869756 2.158861 8.301820 3.405774 1.083086 2.152588 6.385599 4.731221 5.504192 4.238967 7.892879 7.989901 8.477472 7.915511 8.128916 7.539857 5.727198 4.134800 5.159936 6.522794 5.845793 5.426431 4.710026 6.090666 9.499243 4.954862 2.471882 8.645181 4.298086 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3460483 0.1173970 0.1065233 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 702 RedAO= T EigKep= 1.39D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 9.22D-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= 719 719 719 719 719 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.78087763127 -1513.78087763 1 1.508079619744e+03 -8.422729288238e+03 2.961313775523e+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= 810000000 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 4.29D+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 1.16D+00. 147 vectors produced by pass 2 Test12= 5.81D-14 1.00D-09 XBig12= 3.26D-01 3.72D-02. 147 vectors produced by pass 3 Test12= 5.81D-14 1.00D-09 XBig12= 1.97D-03 4.47D-03. 147 vectors produced by pass 4 Test12= 5.81D-14 1.00D-09 XBig12= 4.81D-06 1.63D-04. 128 vectors produced by pass 5 Test12= 5.81D-14 1.00D-09 XBig12= 8.90D-09 6.66D-06. 42 vectors produced by pass 6 Test12= 5.81D-14 1.00D-09 XBig12= 1.28D-11 2.61D-07. 3 vectors produced by pass 7 Test12= 5.81D-14 1.00D-09 XBig12= 1.82D-14 1.45D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 908 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 344.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 365.700 -53.087 343.923 -1.970 -5.447 323.924 385.141 -57.128 375.723 -2.738 -6.235 372.604 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT199466.600S Tue Dec 7 02:11:54 2021 -1.96112483e+00 -7.92040452e-01 1.18171979e+00 3.65700222e+02 -5.30867293e+01 3.43923405e+02 -1.97012252e+00 -5.44674295e+00 3.23924453e+02 -7.2521 0.0017 0.0019 0.0021 2.6107 4.3678 11.8574 14.4591 30.5249 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 7-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C19H24ClN3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/oxpoconazole/octanol/CONF64/o #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 CONF64 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 2439.6214907942 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 -0.0635287182 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.012626 0.000000 8.653025 4.479767 0.000000 7.417655 2.269623 2.281562 0.000000 9.209695 4.239859 2.294886 2.373141 0.000000 11.237037 5.950336 4.186854 4.471225 2.217055 0.000000 7.416169 1.427252 3.710195 1.514458 2.956929 4.649201 0.000000 6.635783 2.346889 2.828869 1.506124 3.780515 5.912789 2.475080 0.000000 6.003568 1.426678 4.263042 2.334742 4.672817 6.674670 2.301173 1.539116 0.000000 6.668422 2.440364 4.474738 2.496118 3.478498 5.060362 1.539822 3.341837 2.980906 0.000000 8.864941 2.357227 4.307691 2.561460 2.984524 3.992138 1.520247 3.700522 3.586647 2.559565 0.000000 7.773507 3.123813 3.053343 2.497077 4.400572 6.339324 3.478317 1.534098 2.517496 4.671127 4.290405 0.000000 5.813881 3.634428 3.042779 2.520339 4.390474 6.605288 3.606370 1.528428 2.528723 3.963639 4.969135 2.543500 0.000000 6.745541 2.941975 5.968798 3.870245 4.827197 6.085398 2.575586 4.523269 3.696823 1.532230 3.149461 5.773599 5.206608 0.000000 8.319870 3.557425 1.225090 1.339956 1.449795 3.600644 2.582888 2.469826 3.626728 3.361864 3.156050 3.066217 3.062121 4.829319 0.000000 6.074132 4.253259 6.929279 4.989033 5.858892 7.101454 3.923709 5.502316 4.669455 2.552891 4.639544 6.894569 5.831372 1.543605 5.871367 0.000000 4.564140 4.420513 6.976385 5.116557 6.378433 7.944798 4.349716 5.248344 4.367821 3.068074 5.427334 6.693897 5.266265 2.535228 6.080974 1.512322 0.000000 9.149004 4.913412 3.328164 3.241647 1.384825 2.258163 3.507326 4.645198 5.360016 3.423190 3.588872 5.539535 5.010504 4.658900 2.543749 5.414517 6.038810 0.000000 10.534868 5.027804 3.063910 3.417089 1.368635 1.314359 3.832698 4.779583 5.651292 4.547883 3.324167 5.070006 5.556479 5.725535 2.496539 6.871103 7.549211 2.214514 0.000000 4.026715 4.442046 7.573976 5.592326 7.221458 8.900523 4.806248 5.404946 4.243212 3.851125 5.914952 6.712405 5.482473 3.187428 6.727225 2.527232 1.400800 7.091584 8.366635 0.000000 4.028124 5.114493 6.766314 5.260650 6.375583 8.028635 4.856126 5.345608 4.792395 3.531983 6.074100 6.857410 4.981499 3.522451 6.032120 2.540188 1.398313 5.917982 7.651328 2.400564 0.000000 10.452834 5.886751 4.296052 4.378639 2.189395 1.382333 4.477222 5.840465 6.520588 4.463919 4.121422 6.576065 6.321795 5.482012 3.604397 6.260740 7.089841 1.367856 2.149741 8.179779 7.051107 0.000000 2.734621 5.138858 7.944198 6.145516 7.959328 9.810336 5.636510 5.650285 4.563291 4.815249 6.901933 6.892522 5.441440 4.439200 7.267703 3.816516 2.436641 7.902207 9.177104 1.392576 2.786427 9.091904 0.000000 2.733748 5.736704 7.170401 5.842869 7.193640 9.019908 5.680728 5.593044 5.083195 4.562938 7.041670 7.035183 4.930348 4.689900 6.623377 3.827323 2.436894 6.858567 8.524429 2.786672 1.395247 8.082210 2.425211 0.000000 1.770126 5.728638 7.738560 6.243633 7.927997 9.845589 6.011428 5.726406 4.959754 5.096590 7.394020 7.039220 5.156831 5.042935 7.202362 4.304571 2.794056 7.779050 9.230952 2.396512 2.396561 9.028529 1.391646 1.389313 0.000000 6.162708 2.045160 4.980861 3.250304 5.596351 7.556962 3.228661 2.197994 1.089179 4.000210 4.313609 2.584051 3.105894 4.511089 4.482942 5.461563 5.066037 6.384466 6.471519 4.661372 5.564000 7.510172 4.807440 5.695172 5.324234 0.000000 4.994819 2.085612 4.774150 2.873113 5.082708 7.114327 2.713191 2.196822 1.095263 2.788981 4.138998 3.434050 2.588666 3.362816 4.119982 4.009577 3.445425 5.519954 6.204267 3.291440 3.804122 6.751147 3.530119 4.017158 3.872147 1.778287 0.000000 7.321735 3.364418 4.382473 2.822570 2.978675 4.323659 2.151612 3.957308 3.918572 1.090111 2.772777 5.248006 4.447675 2.159502 3.263880 2.909108 3.621838 2.561084 4.032631 4.645909 3.853172 3.539082 5.623100 4.982972 5.744985 4.973045 3.763697 0.000000 5.693909 2.735831 4.392925 2.571342 3.883985 5.711394 2.144413 3.030605 2.718458 1.091482 3.472512 4.518529 3.267737 2.162003 3.466094 2.667344 2.615003 3.820288 5.116912 3.387664 2.772916 5.030915 4.116668 3.623489 4.195015 3.754630 2.219389 1.748195 0.000000 9.357624 3.321536 4.392752 3.007574 2.559536 3.130264 2.178498 4.372494 4.443554 2.751123 1.088517 5.045147 5.469526 3.388583 3.224550 4.734454 5.683792 2.883313 2.758108 6.387390 6.221849 3.181176 7.438806 7.297373 7.827351 5.272862 4.870779 2.524063 3.729128 0.000000 8.976740 2.490159 5.358531 3.447295 4.039935 4.846518 2.122821 4.376942 3.889047 2.864407 1.091760 4.965403 5.674862 2.887301 4.206703 4.410630 5.322887 4.489332 4.322000 5.681439 6.190366 4.932746 6.771489 7.209727 7.446321 4.484819 4.363231 3.233439 3.840871 1.764239 0.000000 9.488347 2.675539 4.120446 2.713416 3.109628 4.018250 2.160406 3.712913 3.805343 3.496123 1.090816 3.898187 5.106637 4.173376 3.140911 5.678548 6.365054 4.040253 3.152007 6.745868 6.974321 4.476796 7.634119 7.840054 8.123100 4.362001 4.580573 3.724163 4.278547 1.783373 1.771113 0.000000 8.450858 3.991950 2.451048 2.790729 4.182956 6.032124 4.038083 2.182472 3.475391 5.213985 4.715139 1.089344 2.833067 6.464849 2.854566 7.576047 7.418613 5.395473 4.736676 7.571967 7.447491 6.362392 7.748860 7.625936 7.762553 3.657541 4.311684 5.604960 5.070717 5.304775 5.536182 4.226500 0.000000 8.423388 2.845576 3.589206 2.730660 4.497985 6.215887 3.342641 2.171974 2.696630 4.738843 3.825525 1.093097 3.487999 5.680917 3.376618 6.958545 6.937884 5.706707 4.954461 6.910689 7.297150 6.602721 7.238063 7.611823 7.568947 2.640984 3.762763 5.347459 4.815419 4.681700 4.391924 3.254966 1.776353 0.000000 7.488160 3.700271 3.946038 3.437675 5.450879 7.425620 4.317103 2.155854 2.802465 5.394391 5.225672 1.093307 2.754416 6.389031 4.074751 7.408857 7.020355 6.538519 6.156966 6.852761 7.161775 7.624619 6.834185 7.146677 6.973118 2.497120 3.607567 6.073047 5.101479 6.043586 5.789953 4.862503 1.770023 1.773735 0.000000 6.592383 4.456972 2.508430 2.889794 4.289352 6.441955 4.233157 2.179688 3.487000 4.663129 5.448964 2.762533 1.089660 6.031753 2.947754 6.672232 6.174181 4.962790 5.380408 6.500927 5.760104 6.222540 6.451255 5.695274 6.045358 4.025715 3.658331 4.951435 4.037546 5.830477 6.283716 5.471163 2.615550 3.789627 3.030667 0.000000 5.205160 3.774991 3.449619 2.708045 4.362403 6.548268 3.548362 2.171471 2.792572 3.463923 4.997323 3.491322 1.092944 4.681555 3.259036 5.078739 4.443313 4.681382 5.656796 4.828250 3.994674 6.042695 4.822276 3.977562 4.400950 3.565087 2.461531 3.874646 2.584743 5.372861 5.657087 5.354530 3.804860 4.321094 3.778209 1.776921 0.000000 5.308875 4.067805 4.011784 3.444276 5.456857 7.668831 4.364778 2.148317 2.731594 4.710544 5.753368 2.824687 1.093917 5.773747 4.101025 6.309052 5.541557 6.091741 6.588327 5.507909 5.270143 7.405526 5.220546 4.965396 4.930420 2.961091 2.695308 5.328952 3.941437 6.365016 6.347448 5.855912 3.254393 3.787307 2.593924 1.770017 1.770902 0.000000 7.813439 3.470182 6.367154 4.351414 4.887880 5.762073 2.947320 5.222258 4.487431 2.168327 2.969126 6.348773 6.046717 1.094130 5.164461 2.163598 3.466707 4.653164 5.571304 4.137627 4.446157 5.221419 5.449992 5.692228 6.092374 5.271959 4.327216 2.422976 3.055725 3.008047 2.514961 4.026366 6.981553 6.116073 7.058624 6.794689 5.577451 6.689507 0.000000 6.563178 2.498912 6.280624 4.039722 5.395240 6.759767 2.699580 4.405378 3.275136 2.160377 3.306344 5.526714 5.216518 1.093271 5.184486 2.159548 2.755345 5.457766 6.251366 2.891013 3.925323 6.313052 4.097277 4.891380 4.939896 3.883669 2.996168 3.048483 2.615128 3.843154 2.851037 4.186272 6.353877 5.344278 6.019314 6.142158 4.838371 5.620164 1.757361 0.000000 6.551461 4.894934 7.934300 5.917122 6.771339 7.854640 4.716918 6.404861 5.422769 3.483317 5.238573 7.731529 6.818245 2.158340 6.841173 1.094765 2.143397 6.323954 7.688246 2.762670 3.312141 7.050610 4.113569 4.506973 4.806275 6.098635 4.789665 3.843334 3.707465 5.348698 4.800827 6.275110 8.471601 7.700204 8.212895 7.698472 6.104919 7.230985 2.435103 2.489981 0.000000 6.542880 4.913476 6.925855 5.219593 5.677794 6.745442 4.287957 5.918692 5.328732 2.790503 4.916371 7.354263 6.131833 2.172897 5.886124 1.094508 2.144888 4.991101 6.683215 3.414552 2.634342 5.751577 4.577950 4.025961 4.800123 6.225574 4.692678 2.725015 2.921764 4.773013 4.825806 5.986614 7.913038 7.476230 7.952552 6.849062 5.287634 6.726776 2.514060 3.065147 1.760103 0.000000 8.311992 4.930620 3.596175 3.325285 2.157933 3.317056 3.576760 4.569035 5.197881 3.092273 4.020738 5.687192 4.676285 4.338608 2.851875 4.833087 5.314065 1.076346 3.238159 6.446503 5.026266 2.240871 7.194381 5.942611 6.954165 6.269179 5.148943 2.185341 3.256965 3.443443 4.834863 4.631528 5.630659 5.994226 6.593692 4.700863 4.137901 5.725858 4.506475 5.205910 5.805806 4.327352 0.000000 10.996565 5.122944 3.140208 3.638107 2.143161 2.142158 4.143119 4.822719 5.742016 5.142277 3.528611 4.780754 5.737484 6.292465 2.779373 7.556785 8.187966 3.242543 1.078896 8.874392 8.359606 3.204085 9.640407 9.164915 9.757723 6.422750 6.451989 4.806397 5.704019 3.210296 4.498977 3.013462 4.367439 4.537003 5.852949 5.520698 6.030987 6.696002 6.149586 6.665541 8.347802 7.487181 4.217239 0.000000 4.874068 4.335961 7.993643 5.862914 7.521329 9.093824 4.874242 5.708514 4.373709 4.091971 5.792498 6.891152 6.038737 3.130986 7.072855 2.725561 2.154878 7.473001 8.558164 1.085166 3.387870 8.476114 2.139547 3.871789 3.376669 4.659499 3.598024 4.958694 3.880936 6.342336 5.372121 6.597907 7.821743 6.925176 7.035023 7.089426 5.514977 6.057602 3.929685 2.554814 2.638149 3.763989 6.947848 8.998863 0.000000 4.875430 5.503199 6.571722 5.285358 6.000812 7.504342 4.961724 5.607094 5.290927 3.540251 6.079875 7.141111 5.204486 3.718220 5.845242 2.747923 2.152492 5.343642 7.263630 3.388127 1.085042 6.412388 3.871418 2.141794 3.376223 6.180796 4.409489 3.542221 2.879430 6.041262 6.297825 7.009622 7.604399 7.600297 7.564447 5.832054 4.154660 5.665929 4.492487 4.374044 3.596333 2.395344 4.375754 8.069609 4.291110 0.000000 10.961344 6.745249 5.299228 5.348841 3.245204 2.155985 5.325262 6.804031 7.405988 5.086145 4.942652 7.616615 7.207061 5.938601 4.629519 6.535330 7.450333 2.201307 3.175546 8.633605 7.371322 1.079287 9.592908 8.464289 9.497394 8.422591 7.541782 4.065961 5.653655 3.928467 5.631382 5.392187 7.420287 7.650912 8.653464 7.121082 6.821258 8.287077 5.586991 6.860108 7.255043 5.880392 2.758380 4.193494 8.944770 6.625794 0.000000 2.872506 5.543609 8.606289 6.775965 8.740963 10.622480 6.259339 6.119353 4.920239 5.618536 7.486606 7.205581 5.973291 5.173205 7.964404 4.682702 3.418224 8.793613 9.921611 2.156869 3.869548 9.984937 1.083126 3.405064 2.154139 4.927609 3.986404 6.508194 4.975504 8.126203 7.281506 8.140582 8.127232 7.502615 7.010453 7.007635 5.503938 5.590690 6.147251 4.641576 4.841924 5.532878 8.140864 10.302576 2.469960 4.954529 10.531027 0.000000 2.872978 6.497815 7.300322 6.280575 7.469669 9.295341 6.327015 6.022580 5.750507 5.229541 7.711009 7.443066 5.124187 5.549485 6.893921 4.697096 3.417759 7.070032 8.826553 3.869756 2.158861 8.301820 3.405774 1.083086 2.152588 6.385599 4.731221 5.504192 4.238967 7.892879 7.989901 8.477472 7.915511 8.128916 7.539857 5.727198 4.134800 5.159936 6.522794 5.845793 5.426431 4.710026 6.090666 9.499243 4.954862 2.471882 8.645181 4.298086 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3460483 0.1173970 0.1065233 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 702 RedAO= T EigKep= 1.39D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 9.22D-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= 719 719 719 719 719 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.78087763124 -1513.78087763 1 1.508079620077e+03 -8.422729288305e+03 2.961313775257e+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. PT1974.900S Tue Dec 7 02:13:50 2021 GINC-CIBELES2-316 PAULAPLA 07-Dec-2021 0 Wavefunction oxpoconazole CONF64 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.7808776 RMSD=2.554e-09 Dipole=-0.974547,2.1871336,0.3694687 Quadrupole=4.6013228,-9.7900515,5.1887287,20.0436826,-12.0119236,7.7367553 PG=C01 [X(C19H24Cl1N3O2)] 0 -3.801164705 2.9518671876 -3.3287548958 0 1.8707378467 1.2660424786 0.4348125595 0 2.1667509924 -2.918218603 -1.1376541969 0 1.6776469491 -0.9158833735 -0.1594117912 0 1.7329366371 -2.916492526 1.1158549661 0 2.3263771254 -4.1478957103 2.8613662134 0 1.4565901064 0.0254511921 1.0061809224 0 1.7624088495 -0.1352798344 -1.4446681939 0 1.4389344925 1.2768434442 -0.9249080623 0 -0.0411309906 0.0654981692 1.3615406824 0 2.3591346739 -0.2099448152 2.2066614299 0 3.19107717 -0.1748110499 -2.0021639482 0 0.726381099 -0.5930770289 -2.4709046348 0 -0.4354678039 1.2413707044 2.2612905218 0 1.8738219879 -2.2414011818 -0.1594129709 0 -1.9600029331 1.4830964068 2.2701657751 0 -2.4839089007 1.8644716516 0.9037129853 0 0.5593408407 -3.2817038542 1.7538479012 0 2.7636144471 -3.485897846 1.8134534858 0 -2.168893117 3.1115134079 0.3488310846 0 -3.2258675182 0.9673992339 0.1290915944 0 0.949261538 -4.0324299533 2.8287437119 0 -2.570407053 3.4559703271 -0.939347056 0 -3.6386168078 1.2903046621 -1.1639988834 0 -3.2986906694 2.5330047581 -1.6839386701 0 1.9984178675 2.0500004302 -1.4498060825 0 0.3693137859 1.502291201 -0.9933640172 0 -0.3086357397 -0.8739333117 1.8455372144 0 -0.60715308 0.1063884599 0.4291884384 0 2.0111763444 -1.0337277242 2.82728768 0 2.3462584416 0.6983328585 2.8123066689 0 3.3845860148 -0.3964902456 1.8849012485 0 3.4883711788 -1.1892324105 -2.2652902752 0 3.8973412164 0.2234672888 -1.2690708724 0 3.2415204171 0.4436224637 -2.9023394993 0 0.9760149358 -1.5693709065 -2.8855036297 0 -0.268917298 -0.6410492738 -2.0218994592 0 0.6959592006 0.1307734241 -3.2905197367 0 -0.0966363907 1.062673037 3.2861710605 0 0.0628230494 2.1510215823 1.9156283754 0 -2.1823647208 2.2826203414 2.9841873606 0 -2.4745616638 0.5845489234 2.6248327045 0 -0.4079771956 -3.0049213301 1.3714752404 0 3.791991073 -3.3590158296 1.5128544487 0 -1.5935013813 3.8266378699 0.9277149088 0 -3.4824849961 -0.0061307912 0.5336940305 0 0.321398201 -4.5013784808 3.570858649 0 -2.3189790695 4.4233391576 -1.3566521341 0 -4.209087556 0.5836773648 -1.7541815868 Gaussian 16 7-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C19H24ClN3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/oxpoconazole/octanol/CONF64/o #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 CONF64 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 2439.6214907942 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 -0.0635287182 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.012626 0.000000 8.653025 4.479767 0.000000 7.417655 2.269623 2.281562 0.000000 9.209695 4.239859 2.294886 2.373141 0.000000 11.237037 5.950336 4.186854 4.471225 2.217055 0.000000 7.416169 1.427252 3.710195 1.514458 2.956929 4.649201 0.000000 6.635783 2.346889 2.828869 1.506124 3.780515 5.912789 2.475080 0.000000 6.003568 1.426678 4.263042 2.334742 4.672817 6.674670 2.301173 1.539116 0.000000 6.668422 2.440364 4.474738 2.496118 3.478498 5.060362 1.539822 3.341837 2.980906 0.000000 8.864941 2.357227 4.307691 2.561460 2.984524 3.992138 1.520247 3.700522 3.586647 2.559565 0.000000 7.773507 3.123813 3.053343 2.497077 4.400572 6.339324 3.478317 1.534098 2.517496 4.671127 4.290405 0.000000 5.813881 3.634428 3.042779 2.520339 4.390474 6.605288 3.606370 1.528428 2.528723 3.963639 4.969135 2.543500 0.000000 6.745541 2.941975 5.968798 3.870245 4.827197 6.085398 2.575586 4.523269 3.696823 1.532230 3.149461 5.773599 5.206608 0.000000 8.319870 3.557425 1.225090 1.339956 1.449795 3.600644 2.582888 2.469826 3.626728 3.361864 3.156050 3.066217 3.062121 4.829319 0.000000 6.074132 4.253259 6.929279 4.989033 5.858892 7.101454 3.923709 5.502316 4.669455 2.552891 4.639544 6.894569 5.831372 1.543605 5.871367 0.000000 4.564140 4.420513 6.976385 5.116557 6.378433 7.944798 4.349716 5.248344 4.367821 3.068074 5.427334 6.693897 5.266265 2.535228 6.080974 1.512322 0.000000 9.149004 4.913412 3.328164 3.241647 1.384825 2.258163 3.507326 4.645198 5.360016 3.423190 3.588872 5.539535 5.010504 4.658900 2.543749 5.414517 6.038810 0.000000 10.534868 5.027804 3.063910 3.417089 1.368635 1.314359 3.832698 4.779583 5.651292 4.547883 3.324167 5.070006 5.556479 5.725535 2.496539 6.871103 7.549211 2.214514 0.000000 4.026715 4.442046 7.573976 5.592326 7.221458 8.900523 4.806248 5.404946 4.243212 3.851125 5.914952 6.712405 5.482473 3.187428 6.727225 2.527232 1.400800 7.091584 8.366635 0.000000 4.028124 5.114493 6.766314 5.260650 6.375583 8.028635 4.856126 5.345608 4.792395 3.531983 6.074100 6.857410 4.981499 3.522451 6.032120 2.540188 1.398313 5.917982 7.651328 2.400564 0.000000 10.452834 5.886751 4.296052 4.378639 2.189395 1.382333 4.477222 5.840465 6.520588 4.463919 4.121422 6.576065 6.321795 5.482012 3.604397 6.260740 7.089841 1.367856 2.149741 8.179779 7.051107 0.000000 2.734621 5.138858 7.944198 6.145516 7.959328 9.810336 5.636510 5.650285 4.563291 4.815249 6.901933 6.892522 5.441440 4.439200 7.267703 3.816516 2.436641 7.902207 9.177104 1.392576 2.786427 9.091904 0.000000 2.733748 5.736704 7.170401 5.842869 7.193640 9.019908 5.680728 5.593044 5.083195 4.562938 7.041670 7.035183 4.930348 4.689900 6.623377 3.827323 2.436894 6.858567 8.524429 2.786672 1.395247 8.082210 2.425211 0.000000 1.770126 5.728638 7.738560 6.243633 7.927997 9.845589 6.011428 5.726406 4.959754 5.096590 7.394020 7.039220 5.156831 5.042935 7.202362 4.304571 2.794056 7.779050 9.230952 2.396512 2.396561 9.028529 1.391646 1.389313 0.000000 6.162708 2.045160 4.980861 3.250304 5.596351 7.556962 3.228661 2.197994 1.089179 4.000210 4.313609 2.584051 3.105894 4.511089 4.482942 5.461563 5.066037 6.384466 6.471519 4.661372 5.564000 7.510172 4.807440 5.695172 5.324234 0.000000 4.994819 2.085612 4.774150 2.873113 5.082708 7.114327 2.713191 2.196822 1.095263 2.788981 4.138998 3.434050 2.588666 3.362816 4.119982 4.009577 3.445425 5.519954 6.204267 3.291440 3.804122 6.751147 3.530119 4.017158 3.872147 1.778287 0.000000 7.321735 3.364418 4.382473 2.822570 2.978675 4.323659 2.151612 3.957308 3.918572 1.090111 2.772777 5.248006 4.447675 2.159502 3.263880 2.909108 3.621838 2.561084 4.032631 4.645909 3.853172 3.539082 5.623100 4.982972 5.744985 4.973045 3.763697 0.000000 5.693909 2.735831 4.392925 2.571342 3.883985 5.711394 2.144413 3.030605 2.718458 1.091482 3.472512 4.518529 3.267737 2.162003 3.466094 2.667344 2.615003 3.820288 5.116912 3.387664 2.772916 5.030915 4.116668 3.623489 4.195015 3.754630 2.219389 1.748195 0.000000 9.357624 3.321536 4.392752 3.007574 2.559536 3.130264 2.178498 4.372494 4.443554 2.751123 1.088517 5.045147 5.469526 3.388583 3.224550 4.734454 5.683792 2.883313 2.758108 6.387390 6.221849 3.181176 7.438806 7.297373 7.827351 5.272862 4.870779 2.524063 3.729128 0.000000 8.976740 2.490159 5.358531 3.447295 4.039935 4.846518 2.122821 4.376942 3.889047 2.864407 1.091760 4.965403 5.674862 2.887301 4.206703 4.410630 5.322887 4.489332 4.322000 5.681439 6.190366 4.932746 6.771489 7.209727 7.446321 4.484819 4.363231 3.233439 3.840871 1.764239 0.000000 9.488347 2.675539 4.120446 2.713416 3.109628 4.018250 2.160406 3.712913 3.805343 3.496123 1.090816 3.898187 5.106637 4.173376 3.140911 5.678548 6.365054 4.040253 3.152007 6.745868 6.974321 4.476796 7.634119 7.840054 8.123100 4.362001 4.580573 3.724163 4.278547 1.783373 1.771113 0.000000 8.450858 3.991950 2.451048 2.790729 4.182956 6.032124 4.038083 2.182472 3.475391 5.213985 4.715139 1.089344 2.833067 6.464849 2.854566 7.576047 7.418613 5.395473 4.736676 7.571967 7.447491 6.362392 7.748860 7.625936 7.762553 3.657541 4.311684 5.604960 5.070717 5.304775 5.536182 4.226500 0.000000 8.423388 2.845576 3.589206 2.730660 4.497985 6.215887 3.342641 2.171974 2.696630 4.738843 3.825525 1.093097 3.487999 5.680917 3.376618 6.958545 6.937884 5.706707 4.954461 6.910689 7.297150 6.602721 7.238063 7.611823 7.568947 2.640984 3.762763 5.347459 4.815419 4.681700 4.391924 3.254966 1.776353 0.000000 7.488160 3.700271 3.946038 3.437675 5.450879 7.425620 4.317103 2.155854 2.802465 5.394391 5.225672 1.093307 2.754416 6.389031 4.074751 7.408857 7.020355 6.538519 6.156966 6.852761 7.161775 7.624619 6.834185 7.146677 6.973118 2.497120 3.607567 6.073047 5.101479 6.043586 5.789953 4.862503 1.770023 1.773735 0.000000 6.592383 4.456972 2.508430 2.889794 4.289352 6.441955 4.233157 2.179688 3.487000 4.663129 5.448964 2.762533 1.089660 6.031753 2.947754 6.672232 6.174181 4.962790 5.380408 6.500927 5.760104 6.222540 6.451255 5.695274 6.045358 4.025715 3.658331 4.951435 4.037546 5.830477 6.283716 5.471163 2.615550 3.789627 3.030667 0.000000 5.205160 3.774991 3.449619 2.708045 4.362403 6.548268 3.548362 2.171471 2.792572 3.463923 4.997323 3.491322 1.092944 4.681555 3.259036 5.078739 4.443313 4.681382 5.656796 4.828250 3.994674 6.042695 4.822276 3.977562 4.400950 3.565087 2.461531 3.874646 2.584743 5.372861 5.657087 5.354530 3.804860 4.321094 3.778209 1.776921 0.000000 5.308875 4.067805 4.011784 3.444276 5.456857 7.668831 4.364778 2.148317 2.731594 4.710544 5.753368 2.824687 1.093917 5.773747 4.101025 6.309052 5.541557 6.091741 6.588327 5.507909 5.270143 7.405526 5.220546 4.965396 4.930420 2.961091 2.695308 5.328952 3.941437 6.365016 6.347448 5.855912 3.254393 3.787307 2.593924 1.770017 1.770902 0.000000 7.813439 3.470182 6.367154 4.351414 4.887880 5.762073 2.947320 5.222258 4.487431 2.168327 2.969126 6.348773 6.046717 1.094130 5.164461 2.163598 3.466707 4.653164 5.571304 4.137627 4.446157 5.221419 5.449992 5.692228 6.092374 5.271959 4.327216 2.422976 3.055725 3.008047 2.514961 4.026366 6.981553 6.116073 7.058624 6.794689 5.577451 6.689507 0.000000 6.563178 2.498912 6.280624 4.039722 5.395240 6.759767 2.699580 4.405378 3.275136 2.160377 3.306344 5.526714 5.216518 1.093271 5.184486 2.159548 2.755345 5.457766 6.251366 2.891013 3.925323 6.313052 4.097277 4.891380 4.939896 3.883669 2.996168 3.048483 2.615128 3.843154 2.851037 4.186272 6.353877 5.344278 6.019314 6.142158 4.838371 5.620164 1.757361 0.000000 6.551461 4.894934 7.934300 5.917122 6.771339 7.854640 4.716918 6.404861 5.422769 3.483317 5.238573 7.731529 6.818245 2.158340 6.841173 1.094765 2.143397 6.323954 7.688246 2.762670 3.312141 7.050610 4.113569 4.506973 4.806275 6.098635 4.789665 3.843334 3.707465 5.348698 4.800827 6.275110 8.471601 7.700204 8.212895 7.698472 6.104919 7.230985 2.435103 2.489981 0.000000 6.542880 4.913476 6.925855 5.219593 5.677794 6.745442 4.287957 5.918692 5.328732 2.790503 4.916371 7.354263 6.131833 2.172897 5.886124 1.094508 2.144888 4.991101 6.683215 3.414552 2.634342 5.751577 4.577950 4.025961 4.800123 6.225574 4.692678 2.725015 2.921764 4.773013 4.825806 5.986614 7.913038 7.476230 7.952552 6.849062 5.287634 6.726776 2.514060 3.065147 1.760103 0.000000 8.311992 4.930620 3.596175 3.325285 2.157933 3.317056 3.576760 4.569035 5.197881 3.092273 4.020738 5.687192 4.676285 4.338608 2.851875 4.833087 5.314065 1.076346 3.238159 6.446503 5.026266 2.240871 7.194381 5.942611 6.954165 6.269179 5.148943 2.185341 3.256965 3.443443 4.834863 4.631528 5.630659 5.994226 6.593692 4.700863 4.137901 5.725858 4.506475 5.205910 5.805806 4.327352 0.000000 10.996565 5.122944 3.140208 3.638107 2.143161 2.142158 4.143119 4.822719 5.742016 5.142277 3.528611 4.780754 5.737484 6.292465 2.779373 7.556785 8.187966 3.242543 1.078896 8.874392 8.359606 3.204085 9.640407 9.164915 9.757723 6.422750 6.451989 4.806397 5.704019 3.210296 4.498977 3.013462 4.367439 4.537003 5.852949 5.520698 6.030987 6.696002 6.149586 6.665541 8.347802 7.487181 4.217239 0.000000 4.874068 4.335961 7.993643 5.862914 7.521329 9.093824 4.874242 5.708514 4.373709 4.091971 5.792498 6.891152 6.038737 3.130986 7.072855 2.725561 2.154878 7.473001 8.558164 1.085166 3.387870 8.476114 2.139547 3.871789 3.376669 4.659499 3.598024 4.958694 3.880936 6.342336 5.372121 6.597907 7.821743 6.925176 7.035023 7.089426 5.514977 6.057602 3.929685 2.554814 2.638149 3.763989 6.947848 8.998863 0.000000 4.875430 5.503199 6.571722 5.285358 6.000812 7.504342 4.961724 5.607094 5.290927 3.540251 6.079875 7.141111 5.204486 3.718220 5.845242 2.747923 2.152492 5.343642 7.263630 3.388127 1.085042 6.412388 3.871418 2.141794 3.376223 6.180796 4.409489 3.542221 2.879430 6.041262 6.297825 7.009622 7.604399 7.600297 7.564447 5.832054 4.154660 5.665929 4.492487 4.374044 3.596333 2.395344 4.375754 8.069609 4.291110 0.000000 10.961344 6.745249 5.299228 5.348841 3.245204 2.155985 5.325262 6.804031 7.405988 5.086145 4.942652 7.616615 7.207061 5.938601 4.629519 6.535330 7.450333 2.201307 3.175546 8.633605 7.371322 1.079287 9.592908 8.464289 9.497394 8.422591 7.541782 4.065961 5.653655 3.928467 5.631382 5.392187 7.420287 7.650912 8.653464 7.121082 6.821258 8.287077 5.586991 6.860108 7.255043 5.880392 2.758380 4.193494 8.944770 6.625794 0.000000 2.872506 5.543609 8.606289 6.775965 8.740963 10.622480 6.259339 6.119353 4.920239 5.618536 7.486606 7.205581 5.973291 5.173205 7.964404 4.682702 3.418224 8.793613 9.921611 2.156869 3.869548 9.984937 1.083126 3.405064 2.154139 4.927609 3.986404 6.508194 4.975504 8.126203 7.281506 8.140582 8.127232 7.502615 7.010453 7.007635 5.503938 5.590690 6.147251 4.641576 4.841924 5.532878 8.140864 10.302576 2.469960 4.954529 10.531027 0.000000 2.872978 6.497815 7.300322 6.280575 7.469669 9.295341 6.327015 6.022580 5.750507 5.229541 7.711009 7.443066 5.124187 5.549485 6.893921 4.697096 3.417759 7.070032 8.826553 3.869756 2.158861 8.301820 3.405774 1.083086 2.152588 6.385599 4.731221 5.504192 4.238967 7.892879 7.989901 8.477472 7.915511 8.128916 7.539857 5.727198 4.134800 5.159936 6.522794 5.845793 5.426431 4.710026 6.090666 9.499243 4.954862 2.471882 8.645181 4.298086 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3460483 0.1173970 0.1065233 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 702 RedAO= T EigKep= 1.39D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 9.22D-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= 719 719 719 719 719 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.78087763123 -1513.78087763 1 1.508079620077e+03 -8.422729288305e+03 2.961313775257e+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 5.0767 244.22 0.0087 0.000 93 98 -0.14183 94 97 -0.14826 94 98 -0.28300 95 97 0.55540 95 98 -0.22046 -1513.59431319 2 Singlet-A 5.3666 231.03 0.0252 0.000 96 98 -0.17101 96 99 0.62946 96 101 -0.17846 3 Singlet-A 5.5213 224.55 0.0006 0.000 95 97 0.10339 96 97 0.69649 4 Singlet-A 5.5655 222.77 0.1738 0.000 94 97 0.22278 95 97 0.25010 95 98 0.53827 96 98 -0.27187 5 Singlet-A 5.6088 221.05 0.0149 0.000 95 98 0.25762 96 98 0.62670 96 99 0.14923 6 Singlet-A 5.8178 213.11 0.0013 0.000 95 100 0.48774 95 102 -0.40162 95 103 0.19335 7 Singlet-A 5.8307 212.64 0.0136 0.000 89 99 -0.19920 91 99 0.35344 91 101 -0.12222 92 99 0.36185 92 101 -0.11862 93 99 0.11741 95 99 -0.23817 96 99 0.20267 8 Singlet-A 5.9028 210.04 0.0040 0.000 91 99 0.18230 92 99 0.16142 95 99 0.64119 9 Singlet-A 6.0469 205.04 0.0066 0.000 95 102 -0.11068 96 100 0.55973 96 103 -0.33704 96 104 0.16930 10 Singlet-A 6.0665 204.38 0.0098 0.000 93 97 0.52441 94 97 -0.30051 95 100 -0.18885 95 102 -0.22855 PT77980.300S Tue Dec 7 03:18:24 2021 GINC-CIBELES2-316 PAULAPLA 07-Dec-2021 0 Electronic spectrum oxpoconazole CONF64 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.7808776 RMSD=2.028e-09 PG=C01 [X(C19H24Cl1N3O2)] 0 -3.801164705 2.9518671876 -3.3287548958 0 1.8707378467 1.2660424786 0.4348125595 0 2.1667509924 -2.918218603 -1.1376541969 0 1.6776469491 -0.9158833735 -0.1594117912 0 1.7329366371 -2.916492526 1.1158549661 0 2.3263771254 -4.1478957103 2.8613662134 0 1.4565901064 0.0254511921 1.0061809224 0 1.7624088495 -0.1352798344 -1.4446681939 0 1.4389344925 1.2768434442 -0.9249080623 0 -0.0411309906 0.0654981692 1.3615406824 0 2.3591346739 -0.2099448152 2.2066614299 0 3.19107717 -0.1748110499 -2.0021639482 0 0.726381099 -0.5930770289 -2.4709046348 0 -0.4354678039 1.2413707044 2.2612905218 0 1.8738219879 -2.2414011818 -0.1594129709 0 -1.9600029331 1.4830964068 2.2701657751 0 -2.4839089007 1.8644716516 0.9037129853 0 0.5593408407 -3.2817038542 1.7538479012 0 2.7636144471 -3.485897846 1.8134534858 0 -2.168893117 3.1115134079 0.3488310846 0 -3.2258675182 0.9673992339 0.1290915944 0 0.949261538 -4.0324299533 2.8287437119 0 -2.570407053 3.4559703271 -0.939347056 0 -3.6386168078 1.2903046621 -1.1639988834 0 -3.2986906694 2.5330047581 -1.6839386701 0 1.9984178675 2.0500004302 -1.4498060825 0 0.3693137859 1.502291201 -0.9933640172 0 -0.3086357397 -0.8739333117 1.8455372144 0 -0.60715308 0.1063884599 0.4291884384 0 2.0111763444 -1.0337277242 2.82728768 0 2.3462584416 0.6983328585 2.8123066689 0 3.3845860148 -0.3964902456 1.8849012485 0 3.4883711788 -1.1892324105 -2.2652902752 0 3.8973412164 0.2234672888 -1.2690708724 0 3.2415204171 0.4436224637 -2.9023394993 0 0.9760149358 -1.5693709065 -2.8855036297 0 -0.268917298 -0.6410492738 -2.0218994592 0 0.6959592006 0.1307734241 -3.2905197367 0 -0.0966363907 1.062673037 3.2861710605 0 0.0628230494 2.1510215823 1.9156283754 0 -2.1823647208 2.2826203414 2.9841873606 0 -2.4745616638 0.5845489234 2.6248327045 0 -0.4079771956 -3.0049213301 1.3714752404 0 3.791991073 -3.3590158296 1.5128544487 0 -1.5935013813 3.8266378699 0.9277149088 0 -3.4824849961 -0.0061307912 0.5336940305 0 0.321398201 -4.5013784808 3.570858649 0 -2.3189790695 4.4233391576 -1.3566521341 0 -4.209087556 0.5836773648 -1.7541815868 Gaussian 16 7-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C19H24ClN3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/oxpoconazole/octanol/CONF64/o #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 CONF64 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 2439.6214907942 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 -0.0635287182 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.012626 0.000000 8.653025 4.479767 0.000000 7.417655 2.269623 2.281562 0.000000 9.209695 4.239859 2.294886 2.373141 0.000000 11.237037 5.950336 4.186854 4.471225 2.217055 0.000000 7.416169 1.427252 3.710195 1.514458 2.956929 4.649201 0.000000 6.635783 2.346889 2.828869 1.506124 3.780515 5.912789 2.475080 0.000000 6.003568 1.426678 4.263042 2.334742 4.672817 6.674670 2.301173 1.539116 0.000000 6.668422 2.440364 4.474738 2.496118 3.478498 5.060362 1.539822 3.341837 2.980906 0.000000 8.864941 2.357227 4.307691 2.561460 2.984524 3.992138 1.520247 3.700522 3.586647 2.559565 0.000000 7.773507 3.123813 3.053343 2.497077 4.400572 6.339324 3.478317 1.534098 2.517496 4.671127 4.290405 0.000000 5.813881 3.634428 3.042779 2.520339 4.390474 6.605288 3.606370 1.528428 2.528723 3.963639 4.969135 2.543500 0.000000 6.745541 2.941975 5.968798 3.870245 4.827197 6.085398 2.575586 4.523269 3.696823 1.532230 3.149461 5.773599 5.206608 0.000000 8.319870 3.557425 1.225090 1.339956 1.449795 3.600644 2.582888 2.469826 3.626728 3.361864 3.156050 3.066217 3.062121 4.829319 0.000000 6.074132 4.253259 6.929279 4.989033 5.858892 7.101454 3.923709 5.502316 4.669455 2.552891 4.639544 6.894569 5.831372 1.543605 5.871367 0.000000 4.564140 4.420513 6.976385 5.116557 6.378433 7.944798 4.349716 5.248344 4.367821 3.068074 5.427334 6.693897 5.266265 2.535228 6.080974 1.512322 0.000000 9.149004 4.913412 3.328164 3.241647 1.384825 2.258163 3.507326 4.645198 5.360016 3.423190 3.588872 5.539535 5.010504 4.658900 2.543749 5.414517 6.038810 0.000000 10.534868 5.027804 3.063910 3.417089 1.368635 1.314359 3.832698 4.779583 5.651292 4.547883 3.324167 5.070006 5.556479 5.725535 2.496539 6.871103 7.549211 2.214514 0.000000 4.026715 4.442046 7.573976 5.592326 7.221458 8.900523 4.806248 5.404946 4.243212 3.851125 5.914952 6.712405 5.482473 3.187428 6.727225 2.527232 1.400800 7.091584 8.366635 0.000000 4.028124 5.114493 6.766314 5.260650 6.375583 8.028635 4.856126 5.345608 4.792395 3.531983 6.074100 6.857410 4.981499 3.522451 6.032120 2.540188 1.398313 5.917982 7.651328 2.400564 0.000000 10.452834 5.886751 4.296052 4.378639 2.189395 1.382333 4.477222 5.840465 6.520588 4.463919 4.121422 6.576065 6.321795 5.482012 3.604397 6.260740 7.089841 1.367856 2.149741 8.179779 7.051107 0.000000 2.734621 5.138858 7.944198 6.145516 7.959328 9.810336 5.636510 5.650285 4.563291 4.815249 6.901933 6.892522 5.441440 4.439200 7.267703 3.816516 2.436641 7.902207 9.177104 1.392576 2.786427 9.091904 0.000000 2.733748 5.736704 7.170401 5.842869 7.193640 9.019908 5.680728 5.593044 5.083195 4.562938 7.041670 7.035183 4.930348 4.689900 6.623377 3.827323 2.436894 6.858567 8.524429 2.786672 1.395247 8.082210 2.425211 0.000000 1.770126 5.728638 7.738560 6.243633 7.927997 9.845589 6.011428 5.726406 4.959754 5.096590 7.394020 7.039220 5.156831 5.042935 7.202362 4.304571 2.794056 7.779050 9.230952 2.396512 2.396561 9.028529 1.391646 1.389313 0.000000 6.162708 2.045160 4.980861 3.250304 5.596351 7.556962 3.228661 2.197994 1.089179 4.000210 4.313609 2.584051 3.105894 4.511089 4.482942 5.461563 5.066037 6.384466 6.471519 4.661372 5.564000 7.510172 4.807440 5.695172 5.324234 0.000000 4.994819 2.085612 4.774150 2.873113 5.082708 7.114327 2.713191 2.196822 1.095263 2.788981 4.138998 3.434050 2.588666 3.362816 4.119982 4.009577 3.445425 5.519954 6.204267 3.291440 3.804122 6.751147 3.530119 4.017158 3.872147 1.778287 0.000000 7.321735 3.364418 4.382473 2.822570 2.978675 4.323659 2.151612 3.957308 3.918572 1.090111 2.772777 5.248006 4.447675 2.159502 3.263880 2.909108 3.621838 2.561084 4.032631 4.645909 3.853172 3.539082 5.623100 4.982972 5.744985 4.973045 3.763697 0.000000 5.693909 2.735831 4.392925 2.571342 3.883985 5.711394 2.144413 3.030605 2.718458 1.091482 3.472512 4.518529 3.267737 2.162003 3.466094 2.667344 2.615003 3.820288 5.116912 3.387664 2.772916 5.030915 4.116668 3.623489 4.195015 3.754630 2.219389 1.748195 0.000000 9.357624 3.321536 4.392752 3.007574 2.559536 3.130264 2.178498 4.372494 4.443554 2.751123 1.088517 5.045147 5.469526 3.388583 3.224550 4.734454 5.683792 2.883313 2.758108 6.387390 6.221849 3.181176 7.438806 7.297373 7.827351 5.272862 4.870779 2.524063 3.729128 0.000000 8.976740 2.490159 5.358531 3.447295 4.039935 4.846518 2.122821 4.376942 3.889047 2.864407 1.091760 4.965403 5.674862 2.887301 4.206703 4.410630 5.322887 4.489332 4.322000 5.681439 6.190366 4.932746 6.771489 7.209727 7.446321 4.484819 4.363231 3.233439 3.840871 1.764239 0.000000 9.488347 2.675539 4.120446 2.713416 3.109628 4.018250 2.160406 3.712913 3.805343 3.496123 1.090816 3.898187 5.106637 4.173376 3.140911 5.678548 6.365054 4.040253 3.152007 6.745868 6.974321 4.476796 7.634119 7.840054 8.123100 4.362001 4.580573 3.724163 4.278547 1.783373 1.771113 0.000000 8.450858 3.991950 2.451048 2.790729 4.182956 6.032124 4.038083 2.182472 3.475391 5.213985 4.715139 1.089344 2.833067 6.464849 2.854566 7.576047 7.418613 5.395473 4.736676 7.571967 7.447491 6.362392 7.748860 7.625936 7.762553 3.657541 4.311684 5.604960 5.070717 5.304775 5.536182 4.226500 0.000000 8.423388 2.845576 3.589206 2.730660 4.497985 6.215887 3.342641 2.171974 2.696630 4.738843 3.825525 1.093097 3.487999 5.680917 3.376618 6.958545 6.937884 5.706707 4.954461 6.910689 7.297150 6.602721 7.238063 7.611823 7.568947 2.640984 3.762763 5.347459 4.815419 4.681700 4.391924 3.254966 1.776353 0.000000 7.488160 3.700271 3.946038 3.437675 5.450879 7.425620 4.317103 2.155854 2.802465 5.394391 5.225672 1.093307 2.754416 6.389031 4.074751 7.408857 7.020355 6.538519 6.156966 6.852761 7.161775 7.624619 6.834185 7.146677 6.973118 2.497120 3.607567 6.073047 5.101479 6.043586 5.789953 4.862503 1.770023 1.773735 0.000000 6.592383 4.456972 2.508430 2.889794 4.289352 6.441955 4.233157 2.179688 3.487000 4.663129 5.448964 2.762533 1.089660 6.031753 2.947754 6.672232 6.174181 4.962790 5.380408 6.500927 5.760104 6.222540 6.451255 5.695274 6.045358 4.025715 3.658331 4.951435 4.037546 5.830477 6.283716 5.471163 2.615550 3.789627 3.030667 0.000000 5.205160 3.774991 3.449619 2.708045 4.362403 6.548268 3.548362 2.171471 2.792572 3.463923 4.997323 3.491322 1.092944 4.681555 3.259036 5.078739 4.443313 4.681382 5.656796 4.828250 3.994674 6.042695 4.822276 3.977562 4.400950 3.565087 2.461531 3.874646 2.584743 5.372861 5.657087 5.354530 3.804860 4.321094 3.778209 1.776921 0.000000 5.308875 4.067805 4.011784 3.444276 5.456857 7.668831 4.364778 2.148317 2.731594 4.710544 5.753368 2.824687 1.093917 5.773747 4.101025 6.309052 5.541557 6.091741 6.588327 5.507909 5.270143 7.405526 5.220546 4.965396 4.930420 2.961091 2.695308 5.328952 3.941437 6.365016 6.347448 5.855912 3.254393 3.787307 2.593924 1.770017 1.770902 0.000000 7.813439 3.470182 6.367154 4.351414 4.887880 5.762073 2.947320 5.222258 4.487431 2.168327 2.969126 6.348773 6.046717 1.094130 5.164461 2.163598 3.466707 4.653164 5.571304 4.137627 4.446157 5.221419 5.449992 5.692228 6.092374 5.271959 4.327216 2.422976 3.055725 3.008047 2.514961 4.026366 6.981553 6.116073 7.058624 6.794689 5.577451 6.689507 0.000000 6.563178 2.498912 6.280624 4.039722 5.395240 6.759767 2.699580 4.405378 3.275136 2.160377 3.306344 5.526714 5.216518 1.093271 5.184486 2.159548 2.755345 5.457766 6.251366 2.891013 3.925323 6.313052 4.097277 4.891380 4.939896 3.883669 2.996168 3.048483 2.615128 3.843154 2.851037 4.186272 6.353877 5.344278 6.019314 6.142158 4.838371 5.620164 1.757361 0.000000 6.551461 4.894934 7.934300 5.917122 6.771339 7.854640 4.716918 6.404861 5.422769 3.483317 5.238573 7.731529 6.818245 2.158340 6.841173 1.094765 2.143397 6.323954 7.688246 2.762670 3.312141 7.050610 4.113569 4.506973 4.806275 6.098635 4.789665 3.843334 3.707465 5.348698 4.800827 6.275110 8.471601 7.700204 8.212895 7.698472 6.104919 7.230985 2.435103 2.489981 0.000000 6.542880 4.913476 6.925855 5.219593 5.677794 6.745442 4.287957 5.918692 5.328732 2.790503 4.916371 7.354263 6.131833 2.172897 5.886124 1.094508 2.144888 4.991101 6.683215 3.414552 2.634342 5.751577 4.577950 4.025961 4.800123 6.225574 4.692678 2.725015 2.921764 4.773013 4.825806 5.986614 7.913038 7.476230 7.952552 6.849062 5.287634 6.726776 2.514060 3.065147 1.760103 0.000000 8.311992 4.930620 3.596175 3.325285 2.157933 3.317056 3.576760 4.569035 5.197881 3.092273 4.020738 5.687192 4.676285 4.338608 2.851875 4.833087 5.314065 1.076346 3.238159 6.446503 5.026266 2.240871 7.194381 5.942611 6.954165 6.269179 5.148943 2.185341 3.256965 3.443443 4.834863 4.631528 5.630659 5.994226 6.593692 4.700863 4.137901 5.725858 4.506475 5.205910 5.805806 4.327352 0.000000 10.996565 5.122944 3.140208 3.638107 2.143161 2.142158 4.143119 4.822719 5.742016 5.142277 3.528611 4.780754 5.737484 6.292465 2.779373 7.556785 8.187966 3.242543 1.078896 8.874392 8.359606 3.204085 9.640407 9.164915 9.757723 6.422750 6.451989 4.806397 5.704019 3.210296 4.498977 3.013462 4.367439 4.537003 5.852949 5.520698 6.030987 6.696002 6.149586 6.665541 8.347802 7.487181 4.217239 0.000000 4.874068 4.335961 7.993643 5.862914 7.521329 9.093824 4.874242 5.708514 4.373709 4.091971 5.792498 6.891152 6.038737 3.130986 7.072855 2.725561 2.154878 7.473001 8.558164 1.085166 3.387870 8.476114 2.139547 3.871789 3.376669 4.659499 3.598024 4.958694 3.880936 6.342336 5.372121 6.597907 7.821743 6.925176 7.035023 7.089426 5.514977 6.057602 3.929685 2.554814 2.638149 3.763989 6.947848 8.998863 0.000000 4.875430 5.503199 6.571722 5.285358 6.000812 7.504342 4.961724 5.607094 5.290927 3.540251 6.079875 7.141111 5.204486 3.718220 5.845242 2.747923 2.152492 5.343642 7.263630 3.388127 1.085042 6.412388 3.871418 2.141794 3.376223 6.180796 4.409489 3.542221 2.879430 6.041262 6.297825 7.009622 7.604399 7.600297 7.564447 5.832054 4.154660 5.665929 4.492487 4.374044 3.596333 2.395344 4.375754 8.069609 4.291110 0.000000 10.961344 6.745249 5.299228 5.348841 3.245204 2.155985 5.325262 6.804031 7.405988 5.086145 4.942652 7.616615 7.207061 5.938601 4.629519 6.535330 7.450333 2.201307 3.175546 8.633605 7.371322 1.079287 9.592908 8.464289 9.497394 8.422591 7.541782 4.065961 5.653655 3.928467 5.631382 5.392187 7.420287 7.650912 8.653464 7.121082 6.821258 8.287077 5.586991 6.860108 7.255043 5.880392 2.758380 4.193494 8.944770 6.625794 0.000000 2.872506 5.543609 8.606289 6.775965 8.740963 10.622480 6.259339 6.119353 4.920239 5.618536 7.486606 7.205581 5.973291 5.173205 7.964404 4.682702 3.418224 8.793613 9.921611 2.156869 3.869548 9.984937 1.083126 3.405064 2.154139 4.927609 3.986404 6.508194 4.975504 8.126203 7.281506 8.140582 8.127232 7.502615 7.010453 7.007635 5.503938 5.590690 6.147251 4.641576 4.841924 5.532878 8.140864 10.302576 2.469960 4.954529 10.531027 0.000000 2.872978 6.497815 7.300322 6.280575 7.469669 9.295341 6.327015 6.022580 5.750507 5.229541 7.711009 7.443066 5.124187 5.549485 6.893921 4.697096 3.417759 7.070032 8.826553 3.869756 2.158861 8.301820 3.405774 1.083086 2.152588 6.385599 4.731221 5.504192 4.238967 7.892879 7.989901 8.477472 7.915511 8.128916 7.539857 5.727198 4.134800 5.159936 6.522794 5.845793 5.426431 4.710026 6.090666 9.499243 4.954862 2.471882 8.645181 4.298086 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3460483 0.1173970 0.1065233 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1199 RedAO= T EigKep= 1.12D-06 NBF= 1199 NBsUse= 1197 1.00D-06 EigRej= 8.51D-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= 1325 1325 1325 1325 1325 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.78720484902 -1513.85541645851 -0.068211609493 -1513.85534303104 0.000073427472 -1513.85573665334 -0.000393622303 -1513.85578797534 -0.000051321995 -1513.85579281733 -0.000004841988 -1513.85579348360 -0.000000666273 -1513.85579352465 -0.000000041053 -1513.85579353195 -0.000000007303 -1513.85579353189 0.000000000064 -1513.85579353211 -0.000000000219 -1513.85579353227 -0.000000000160 -1513.85579353 12 1.507768106507e+03 -8.422851307772e+03 2.961672392393e+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. PT66637.100S Tue Dec 7 04:12:01 2021 GINC-CIBELES2-316 PAULAPLA 07-Dec-2021 0 Single Point oxpoconazole CONF64 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.8557935 RMSD=2.857e-09 Dipole=-0.945885,2.1802683,0.4015782 Quadrupole=4.7473334,-9.6505158,4.9031824,19.7462987,-11.8277865,7.7498258 PG=C01 [X(C19H24Cl1N3O2)] 0 -3.801164705 2.9518671876 -3.3287548958 0 1.8707378467 1.2660424786 0.4348125595 0 2.1667509924 -2.918218603 -1.1376541969 0 1.6776469491 -0.9158833735 -0.1594117912 0 1.7329366371 -2.916492526 1.1158549661 0 2.3263771254 -4.1478957103 2.8613662134 0 1.4565901064 0.0254511921 1.0061809224 0 1.7624088495 -0.1352798344 -1.4446681939 0 1.4389344925 1.2768434442 -0.9249080623 0 -0.0411309906 0.0654981692 1.3615406824 0 2.3591346739 -0.2099448152 2.2066614299 0 3.19107717 -0.1748110499 -2.0021639482 0 0.726381099 -0.5930770289 -2.4709046348 0 -0.4354678039 1.2413707044 2.2612905218 0 1.8738219879 -2.2414011818 -0.1594129709 0 -1.9600029331 1.4830964068 2.2701657751 0 -2.4839089007 1.8644716516 0.9037129853 0 0.5593408407 -3.2817038542 1.7538479012 0 2.7636144471 -3.485897846 1.8134534858 0 -2.168893117 3.1115134079 0.3488310846 0 -3.2258675182 0.9673992339 0.1290915944 0 0.949261538 -4.0324299533 2.8287437119 0 -2.570407053 3.4559703271 -0.939347056 0 -3.6386168078 1.2903046621 -1.1639988834 0 -3.2986906694 2.5330047581 -1.6839386701 0 1.9984178675 2.0500004302 -1.4498060825 0 0.3693137859 1.502291201 -0.9933640172 0 -0.3086357397 -0.8739333117 1.8455372144 0 -0.60715308 0.1063884599 0.4291884384 0 2.0111763444 -1.0337277242 2.82728768 0 2.3462584416 0.6983328585 2.8123066689 0 3.3845860148 -0.3964902456 1.8849012485 0 3.4883711788 -1.1892324105 -2.2652902752 0 3.8973412164 0.2234672888 -1.2690708724 0 3.2415204171 0.4436224637 -2.9023394993 0 0.9760149358 -1.5693709065 -2.8855036297 0 -0.268917298 -0.6410492738 -2.0218994592 0 0.6959592006 0.1307734241 -3.2905197367 0 -0.0966363907 1.062673037 3.2861710605 0 0.0628230494 2.1510215823 1.9156283754 0 -2.1823647208 2.2826203414 2.9841873606 0 -2.4745616638 0.5845489234 2.6248327045 0 -0.4079771956 -3.0049213301 1.3714752404 0 3.791991073 -3.3590158296 1.5128544487 0 -1.5935013813 3.8266378699 0.9277149088 0 -3.4824849961 -0.0061307912 0.5336940305 0 0.321398201 -4.5013784808 3.570858649 0 -2.3189790695 4.4233391576 -1.3566521341 0 -4.209087556 0.5836773648 -1.7541815868