Gaussian 16 GINC-BELVIS14 PAULAPLA Optimization oxpoconazole CONF389 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-2932931/Gau-8974.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2932931/" chk=/home/paulapla/almacen/ADAMA/censo_results/oxpoconazole/octanol/CONF389/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 CONF389 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 7 9 15 7 8 15 15 18 19 19 22 10 11 9 12 13 26 27 14 28 29 30 31 32 33 34 35 36 37 38 16 39 40 17 41 42 20 21 22 43 44 23 45 24 46 47 25 48 25 49 1.7345 1.4059 1.4045 1.2128 1.4909 1.4877 1.3358 1.4306 1.3732 1.3603 1.3008 1.3685 1.5264 1.5269 1.5321 1.5221 1.5247 1.0976 1.0899 1.522 1.0945 1.0907 1.0909 1.0866 1.0908 1.0883 1.0908 1.0918 1.0877 1.0898 1.091 1.5221 1.0922 1.0938 1.5076 1.0952 1.0943 1.3957 1.3912 1.3602 1.0771 1.079 1.3844 1.0838 1.3895 1.0821 1.0787 1.3871 1.0818 1.3829 1.0818 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 7 7 7 8 15 15 18 19 2 2 2 4 4 10 4 4 4 9 9 12 2 2 2 8 8 26 7 7 7 14 14 28 7 7 7 30 30 31 8 8 8 33 33 34 8 8 8 36 36 37 10 10 10 16 16 39 3 3 4 14 14 14 17 17 41 16 16 20 5 5 22 5 5 6 17 17 23 17 17 24 6 6 18 20 20 25 21 21 25 1 1 23 2 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 9 8 15 15 18 19 19 22 4 10 11 10 11 11 9 12 13 12 13 13 8 26 27 26 27 27 14 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 16 39 40 39 40 40 4 5 5 17 41 42 41 42 42 20 21 21 22 43 43 6 44 44 23 45 45 24 46 46 18 47 47 25 48 48 25 49 49 23 24 24 107.3606 110.6884 119.8131 128.6526 125.077 126.4864 106.9355 105.7249 101.9511 107.9693 109.9795 113.2814 112.0941 111.0871 98.5093 114.3176 113.0286 109.7099 109.6109 110.9232 104.6748 111.7716 109.1284 111.0744 112.3188 107.8959 115.4438 106.4278 109.1302 109.5143 110.0214 105.8204 112.0071 112.1129 109.0303 107.8021 107.9104 107.8085 113.2226 111.9367 108.6138 108.7064 106.6902 107.3787 112.5544 112.0379 109.2319 108.444 106.717 107.6035 111.0878 109.6732 110.1216 109.8621 109.0949 106.9083 125.7619 118.1966 116.0296 115.7231 109.164 109.24 108.4625 108.3561 105.3968 119.1628 123.1528 117.682 105.2688 122.4298 132.2705 111.5709 122.3146 126.0723 121.7571 119.5782 118.6646 121.4815 120.6946 117.8239 110.4497 121.918 127.6322 119.0779 120.2039 120.7181 119.315 119.9617 120.7233 119.5964 119.7172 120.6863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 9 9 9 7 7 7 8 8 8 15 15 15 7 7 7 15 15 15 7 7 8 8 18 18 19 19 15 15 19 19 15 15 18 18 22 22 19 19 2 2 2 4 4 4 11 11 11 2 2 2 4 4 4 10 10 10 4 4 4 12 12 12 13 13 13 4 4 4 9 9 9 13 13 13 4 4 4 9 9 9 12 12 12 7 7 7 28 28 28 29 29 29 10 10 10 39 39 39 40 40 40 14 14 41 41 42 42 16 16 21 21 16 16 20 20 5 5 43 43 17 17 45 45 17 17 46 46 20 20 48 48 21 21 49 49 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 7 7 7 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 4 10 11 8 26 27 2 10 11 2 10 11 9 12 13 9 12 13 3 5 3 5 3 4 3 4 22 43 22 43 6 44 6 44 5 44 18 47 14 28 29 14 28 29 14 28 29 30 31 32 30 31 32 30 31 32 2 26 27 2 26 27 2 26 27 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 16 39 40 16 39 40 16 39 40 17 41 42 17 41 42 17 41 42 20 21 20 21 20 21 23 45 23 45 24 46 24 46 6 47 6 47 25 48 25 48 25 49 25 49 1 24 1 24 1 23 1 23 -33.9975 -153.5599 85.0829 43.4562 -76.8651 163.8762 12.0697 127.815 -105.5018 -177.5705 -61.8251 64.858 11.8635 128.0838 -103.7532 -157.414 -41.1937 86.9693 -5.7433 172.97 162.6844 -18.6023 -60.4647 120.7199 103.7036 -75.1118 168.9875 -12.8083 2.2425 -179.5533 -168.3298 9.4392 -1.8263 175.9428 0.5933 -177.0739 0.8952 -179.075 61.9669 -59.7649 -173.5378 -50.153 -171.8848 74.3423 -177.366 60.9022 -52.8707 -61.2415 177.4154 58.1175 51.4261 -69.9169 170.7851 179.2852 57.9421 -61.3558 -32.0954 88.6892 -150.3683 -151.824 -31.0393 89.9032 86.1474 -153.0679 -32.1254 80.8117 -42.4893 -160.8759 -169.6541 67.0449 -51.3416 -48.4121 -171.7131 69.9004 -70.6968 51.8307 170.959 -179.4888 -56.9613 62.167 59.2109 -178.2615 -59.1333 -177.6663 -56.0258 61.3571 -57.6078 64.0326 -178.5844 58.3037 179.9441 -62.6729 -177.5689 59.7768 -54.9949 60.9011 -61.7533 -176.5249 -55.9901 -178.6445 66.5838 169.9123 -10.666 -67.063 112.3587 46.8716 -133.7067 179.2679 -0.7957 -0.1854 179.7511 -179.2844 0.669 0.1453 -179.9013 -1.97 177.9981 -179.9215 0.0465 0.092 179.9588 -179.845 0.0218 -0.0135 -179.9856 -179.9683 0.0597 179.948 0.047 0.0819 -179.8191 -179.9863 -0.0855 -0.0145 179.8864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 727 A 702 A 1109 727 2381.8563928449 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= 1.47D-06 NBF= 702 NBsUse= 699 1.00D-06 EigRej= 9.36D-07 NBFU= 699 Berny optimization. local minimum Step number 31 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00158 0.00279 0.00419 0.00433 0.00482 0.00501 0.00701 0.00811 0.00926 0.01551 0.01608 0.01958 0.02167 0.02220 0.02244 0.02274 0.02275 0.02281 0.02292 0.02319 0.02330 0.02425 0.02496 0.03062 0.03593 0.03759 0.03974 0.04494 0.04541 0.04773 0.04914 0.04979 0.05203 0.05326 0.05413 0.05495 0.05544 0.05572 0.05670 0.05793 0.05833 0.05892 0.05917 0.06516 0.07717 0.08175 0.08687 0.09028 0.09267 0.09955 0.10684 0.11064 0.12101 0.12491 0.13411 0.14071 0.14813 0.15362 0.15547 0.15929 0.15958 0.15978 0.15987 0.15999 0.16003 0.16006 0.16033 0.16048 0.16058 0.16070 0.16193 0.16258 0.16917 0.17858 0.19521 0.20847 0.22002 0.22044 0.22621 0.23177 0.23553 0.23835 0.24606 0.24991 0.25400 0.25885 0.27295 0.27353 0.28511 0.29519 0.29913 0.30092 0.30247 0.30395 0.30905 0.31722 0.32207 0.33871 0.34012 0.34221 0.34259 0.34319 0.34421 0.34535 0.34616 0.34683 0.34712 0.34724 0.34765 0.34821 0.34932 0.35048 0.35133 0.35246 0.35348 0.35554 0.35769 0.35786 0.36124 0.36253 0.36372 0.36849 0.37471 0.40211 0.41710 0.42158 0.43065 0.44360 0.45289 0.46685 0.47529 0.47603 0.48165 0.49955 0.51976 0.53605 0.57054 0.63846 0.73221 0.97951 -3.03271588e-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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1.96220 1.94172 1.88804 1.90335 1.87763 1.88836 1.95117 1.93879 1.89921 1.90168 1.87942 1.89172 1.94568 1.90990 1.91267 1.91752 1.90988 1.86650 2.18891 2.05971 2.03457 2.02658 1.90572 1.90470 1.88827 1.88754 1.84221 2.07543 2.15152 2.05624 1.84116 2.12409 2.31773 1.94401 2.13165 2.20710 2.12499 2.08389 2.07431 2.11889 2.10426 2.06003 1.92585 2.12495 2.23238 2.07280 2.10653 2.10385 2.07775 2.10162 2.10381 2.08196 2.08553 2.11570 -0.56212 -2.65503 1.49721 0.74766 -1.34961 2.84179 0.17354 2.19435 -1.87360 -3.08015 -1.05935 1.15589 0.23797 2.27877 -1.77364 -2.77656 -0.73577 1.49501 -0.04213 3.10049 2.96288 -0.17768 -1.11988 2.02076 1.79103 -1.35151 2.98478 -0.17611 0.03334 -3.12755 -2.97152 0.14062 -0.02900 3.08314 0.01187 -3.09871 0.01018 -3.12989 1.12088 -1.00086 -2.99863 -0.83969 -2.96143 1.32398 -3.04897 1.11248 -0.88530 -1.00809 -3.11901 1.07635 0.95158 -1.15934 3.03602 -3.09840 1.07386 -1.01396 -0.57283 1.52182 -2.61976 -2.66462 -0.56997 1.57163 1.46889 -2.71964 -0.57804 1.40206 -0.73852 -2.81034 -2.96081 1.18181 -0.89002 -0.83121 -2.97178 1.23958 -1.15866 0.96974 3.05096 -3.05051 -0.92211 1.15911 1.09614 -3.05865 -0.97743 -3.11820 -0.99348 1.04801 -1.03692 1.08780 3.12930 1.01749 -3.14097 -1.09948 -3.12589 1.01759 -0.98796 1.03700 -1.10271 -3.10826 -1.00729 3.13619 1.13064 3.11818 -0.02406 -1.01616 2.12478 0.97126 -2.17098 3.14097 -0.00171 -0.00000 3.14050 -3.14084 0.00054 0.00011 3.14148 -0.02731 3.11264 3.13666 -0.00658 -0.00037 3.14088 -3.14088 0.00037 0.00016 3.14157 -3.14122 0.00018 -3.14075 0.00064 0.00119 -3.14061 3.14085 -0.00054 -0.00056 3.14124 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.000692 0.000122 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.870698e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 7 9 15 7 8 15 15 18 19 19 22 10 11 9 12 13 26 27 14 28 29 30 31 32 33 34 35 36 37 38 16 39 40 17 41 42 20 21 22 43 44 23 45 24 46 47 25 48 25 49 1.7708 1.4265 1.4255 1.2253 1.5102 1.5086 1.34 1.4482 1.3848 1.3703 1.3143 1.3829 1.5311 1.5303 1.5392 1.5291 1.5325 1.0957 1.0893 1.528 1.0951 1.0911 1.0915 1.0891 1.0924 1.0895 1.0921 1.094 1.0884 1.0905 1.0934 1.5289 1.0933 1.0942 1.5167 1.0971 1.0969 1.4028 1.3981 1.3666 1.0773 1.0777 1.3911 1.0857 1.3971 1.0829 1.0792 1.3922 1.0831 1.3876 1.0832 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 107.5393 110.5476 119.3665 129.7026 124.1917 127.7677 107.0013 105.7455 102.0587 107.8305 110.0828 113.5971 111.0594 111.7096 98.7045 114.1447 111.8271 110.2798 109.5883 111.5472 104.8294 110.9885 108.2504 111.2138 112.2503 109.2191 115.1838 105.7014 108.4369 109.932 110.1882 107.0146 111.025 110.9143 108.5261 108.6819 108.7159 108.928 112.4265 111.2526 108.1764 109.0534 107.5802 108.1947 111.7937 111.0847 108.8171 108.9584 107.6824 108.3877 111.4792 109.4295 109.5875 109.8659 109.428 106.9424 125.4153 118.0128 116.5719 116.1144 109.1897 109.1307 108.1901 108.1481 105.5509 118.9139 123.2724 117.8136 105.4908 121.7013 132.796 111.3835 122.1347 126.4573 121.7531 119.3978 118.8491 121.4035 120.5648 118.0317 110.343 121.7507 127.9063 118.763 120.6957 120.5413 119.0465 120.4143 120.5392 119.2878 119.4919 121.2203 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -32.2087 -152.1229 85.7825 42.8405 -77.3243 162.8242 9.9432 125.7285 -107.3481 -176.487 -60.7018 66.2217 13.6361 130.5653 -101.6209 -159.0757 -42.1465 85.6673 -2.4078 177.644 169.7581 -10.1901 -64.168 115.7842 102.6242 -77.4236 171.0195 -10.084 1.9064 -179.1972 -170.2606 8.0494 -1.659 176.6511 0.6798 -177.5409 0.5811 -179.3305 64.2166 -57.3507 -171.8145 -48.1163 -169.6835 75.8527 -174.6988 63.7339 -50.7299 -57.7712 -178.7185 61.6582 54.5091 -66.4381 173.9385 -177.5385 61.5143 -58.1091 -32.8235 87.1912 -150.1036 -152.6733 -32.6586 90.0466 84.1596 -155.8257 -33.1205 80.33 -42.3159 -161.0226 -169.6442 67.7099 -50.9968 -47.6269 -170.2728 71.0205 -66.3916 55.557 174.8026 -174.7867 -52.838 66.4075 62.798 -175.2533 -56.0078 -178.6699 -56.9322 60.0366 -59.4201 62.3177 179.2864 58.2882 -179.974 -63.0053 -179.0966 58.3066 -56.6029 59.4188 -63.178 -178.0875 -57.7103 179.6929 64.7834 178.6632 -1.3736 -58.2165 121.7467 55.6543 -124.3826 179.965 -0.0974 -0.0002 179.9374 -179.9575 0.0304 0.0061 179.9939 -1.5612 178.3436 179.7183 -0.3769 -0.0207 179.9592 -179.9587 0.0212 0.0092 179.9989 -179.979 0.0108 -179.9514 0.0366 0.0686 -179.9434 179.957 -0.031 -0.0327 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0616563545 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.394696 0.000000 9.808760 4.127549 0.000000 9.322156 2.251144 2.269118 0.000000 9.593137 4.574067 2.270969 2.347009 0.000000 9.351923 6.388300 4.252405 4.323739 2.200859 0.000000 9.383601 1.405920 2.805270 1.490943 3.734093 5.738639 0.000000 9.617195 2.325979 3.653073 1.487692 2.922309 4.477330 2.450174 0.000000 10.095557 1.404457 4.445618 2.288058 4.310925 6.000553 2.264390 1.532133 0.000000 8.330524 2.372911 3.074067 2.520296 4.333734 6.134516 1.526422 3.627591 3.558333 0.000000 10.774864 2.403146 3.022435 2.503389 4.415630 6.588095 1.526923 3.421057 3.005573 2.517656 0.000000 10.873075 3.619073 4.171827 2.528846 3.004319 4.342535 3.637607 1.522123 2.497465 4.952617 4.164630 0.000000 8.525909 3.066751 4.529246 2.512500 3.387868 4.276102 3.414928 1.524714 2.498058 4.145588 4.691669 2.509821 0.000000 6.867722 2.963624 3.792199 3.003873 4.446403 5.804905 2.577358 3.814563 3.998941 1.522023 3.909201 5.263171 3.738097 0.000000 9.502476 3.522016 1.212802 1.335815 1.430648 3.569888 2.446972 2.545609 3.577625 3.063231 3.066137 3.087102 3.379358 3.527234 0.000000 6.034447 4.326740 4.742563 4.443889 5.623419 6.780215 3.905968 5.332042 5.471591 2.510050 5.024142 6.765622 5.151894 1.522085 4.746380 0.000000 4.527674 5.386341 5.819455 5.421487 6.285197 7.002554 5.138527 6.099018 6.381385 3.890453 6.397053 7.518646 5.551075 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2.144165 4.277332 3.557295 2.740742 1.092365 5.152428 5.416951 4.202951 4.084356 5.148546 6.587863 6.191794 6.527861 7.628600 7.142731 7.470898 8.944454 8.534167 9.328119 3.370952 4.408863 2.499917 2.957352 1.774803 1.775206 0.000000 10.708909 4.503544 4.364492 3.001114 2.564623 3.301181 4.369316 2.190096 3.478729 5.508984 5.000706 1.089530 2.720156 5.590053 3.207831 7.035002 7.630390 2.794894 2.930365 8.992800 7.125250 3.196869 9.790386 8.093249 9.372087 3.666964 3.939272 6.369440 5.853719 4.601991 5.279394 5.988075 0.000000 11.645284 3.871092 4.057518 2.705741 3.119066 4.610534 3.692240 2.177539 2.837253 5.103778 3.827558 1.092120 3.480962 5.653088 3.108648 7.140903 8.038305 3.214441 4.066795 9.394088 7.795847 4.148994 10.375048 8.942223 10.155572 2.517737 3.558102 5.799530 5.417239 3.157875 4.167003 4.779357 1.776707 0.000000 11.307745 4.013531 5.325604 3.445162 4.046733 5.036822 4.380029 2.139819 2.656070 5.719015 4.906206 1.094014 2.840619 5.929875 4.191191 7.450826 8.123263 4.371778 4.524418 9.523642 7.628063 4.932237 10.360775 8.635200 9.945935 2.643143 2.813204 6.346831 6.293365 4.300125 5.493076 5.709785 1.761813 1.770801 0.000000 8.186344 3.963617 4.424193 2.843621 2.985006 3.476194 4.000809 2.184378 3.472476 4.545821 5.276924 2.823272 1.088351 3.945863 3.293443 5.235541 5.466606 4.066269 2.558841 6.821867 4.722822 4.260081 7.456898 5.581629 6.903797 4.312076 3.663598 5.422900 5.083097 5.350222 5.655321 6.090526 2.578796 3.773925 3.292107 0.000000 7.659706 2.779800 4.666759 2.750156 4.054584 5.083757 3.232802 2.177195 2.704302 3.588533 4.685239 3.482067 1.090511 2.891739 3.696767 4.215562 4.544586 5.292081 3.959739 5.936199 3.927234 5.779342 6.674758 4.956155 6.243203 3.772109 2.703177 4.224903 4.417969 4.918671 5.291068 5.240764 3.762347 4.325328 3.790441 1.773386 0.000000 8.940671 3.624068 5.536456 3.450028 4.323042 5.003388 4.249609 2.150617 2.781826 5.048564 5.444706 2.726694 1.093446 4.604746 4.370267 5.977603 6.267198 5.250942 4.199111 7.646967 5.502204 5.572973 8.284943 6.339225 7.695221 3.623073 2.472934 5.675308 5.833019 5.321014 6.106507 6.103302 2.937586 3.768293 2.600866 1.761552 1.771192 0.000000 6.846662 2.665475 4.490708 3.249105 4.958724 6.355613 2.809286 3.620640 3.624026 2.154455 4.249029 5.138908 3.252013 1.093341 4.052547 2.160780 2.842869 6.307137 5.063850 4.172530 2.889640 7.009939 5.186622 4.215942 5.185200 4.590364 3.859376 2.503408 3.060843 4.931376 4.765755 4.455171 5.551566 5.665865 5.631763 3.733401 2.291012 4.022238 0.000000 6.819792 3.407273 3.240076 2.677604 3.662992 4.966534 2.835471 3.482308 4.114709 2.157124 4.212050 4.807016 3.205855 1.094219 2.905499 2.155857 2.823825 5.031021 3.673456 4.144431 2.878154 5.652875 5.156124 4.198561 5.159203 4.982546 4.643949 3.064245 2.512442 4.925466 4.364809 4.731563 4.944685 5.270160 5.565418 3.209393 2.620466 4.232813 1.757830 0.000000 6.496216 4.461439 5.309651 5.018841 6.532778 7.986762 4.181944 5.851110 5.743189 2.746797 5.164659 7.332730 5.690368 2.154934 5.438777 1.097083 2.131399 7.832330 6.703287 2.772061 3.260656 8.603220 4.094203 4.445199 4.759711 6.518985 6.105142 2.531807 3.074787 6.141730 5.384357 5.022321 7.731352 7.657257 7.948427 6.016233 4.772517 6.521203 2.506331 3.058564 0.000000 6.495449 4.927495 4.296378 4.662177 5.614374 6.942119 4.184884 5.762085 6.054841 2.732343 5.114249 7.099815 5.666678 2.154067 4.642950 1.096935 2.130748 6.846650 5.734282 2.753975 3.274438 7.543435 4.081353 4.455000 4.758730 6.787906 6.621023 3.065936 2.510707 6.118301 5.012874 5.245598 7.307271 7.361615 7.897170 5.712836 4.942480 6.655703 3.060840 2.510114 1.747032 0.000000 11.829267 5.782946 3.104961 3.684138 2.155493 3.317970 4.856843 4.198914 5.310507 5.756829 4.824995 3.569419 5.155450 6.279193 2.785076 7.462297 8.325059 1.077345 3.238732 9.502189 8.245792 2.242491 10.466079 9.332032 10.372910 5.190603 6.214776 6.684335 5.496405 4.572578 4.416950 5.899366 3.220591 3.066878 4.534394 4.843183 5.884309 5.820749 6.770484 5.598728 8.199385 7.257870 0.000000 7.823785 5.109830 3.613929 3.286210 2.147142 2.138266 4.534590 3.552338 4.972391 4.684005 5.669123 4.029366 3.066900 4.052425 2.843632 5.004719 5.172784 3.242601 1.077677 6.355365 4.620356 3.202637 6.972230 5.422088 6.549426 5.685177 5.475973 5.741261 4.776332 5.951895 5.642911 6.571873 3.477089 4.637574 4.851254 2.155691 3.380489 3.913391 4.373105 2.986772 6.005750 5.098084 4.217844 0.000000 4.874032 6.999068 6.917231 7.099936 7.999397 8.967005 6.584659 7.968456 8.162065 5.114695 7.584590 9.384537 7.521984 4.207076 7.182685 2.696162 2.154411 9.272915 7.834345 1.085659 3.385426 9.786477 2.138023 3.866652 3.375844 9.010086 8.489976 5.121424 5.091657 8.590987 7.583677 7.539806 9.551795 9.791607 10.068975 7.540332 6.611644 8.363570 4.642592 4.613179 2.688140 2.655029 9.793694 6.998120 0.000000 4.867226 4.764862 5.523690 4.609714 5.388680 5.993481 4.784092 4.790731 5.324350 4.100711 6.279142 6.101159 3.763512 2.595813 5.018358 2.801068 2.160362 6.750074 4.880122 3.391108 1.082872 7.028212 3.870257 2.132226 3.370299 6.378750 5.396737 4.649814 4.657404 6.909787 6.609146 6.657963 6.127404 6.852826 6.587614 3.685077 2.889837 4.424562 2.336631 2.343122 3.554683 3.578143 7.501801 3.870969 4.296413 0.000000 11.798498 7.675788 5.105278 5.493557 3.245780 2.155887 6.925749 5.618113 7.041642 7.638866 7.294719 4.828293 5.942620 7.671431 4.604687 8.745541 9.198474 2.201029 3.176245 10.318005 8.795530 1.079226 10.993860 9.566801 10.633812 7.155654 7.705751 8.684104 7.443032 7.096016 6.970534 8.384712 3.905220 4.820633 5.578873 5.199925 6.780764 6.423290 8.083428 6.727489 9.673035 8.577276 2.762254 4.190931 10.800225 8.046520 0.000000 2.874682 8.797587 8.792897 8.817248 9.427664 9.914441 8.544986 9.456099 9.793308 7.196499 9.725140 10.825114 8.665412 5.987020 8.889141 4.670496 3.421417 10.707312 8.933053 2.155558 3.870800 10.956361 1.083094 3.402592 2.154986 10.757448 9.951029 7.309786 7.281017 10.662745 9.777884 9.770799 10.842496 11.403793 11.429780 8.528461 7.750107 9.366944 6.189157 6.155572 4.831520 4.812529 11.396207 7.962051 2.467886 4.953318 11.914458 0.000000 2.874843 7.137293 7.732849 6.958076 7.332824 7.327289 7.236431 6.979280 7.580155 6.502893 8.732647 8.133675 5.705370 4.976555 7.241495 4.721634 3.417028 8.604846 6.489597 3.864220 2.158080 8.573546 3.403391 1.083186 2.150849 8.661473 7.476725 6.975633 6.972365 9.348651 9.030444 9.095052 7.981314 8.995752 8.512950 5.417526 4.959066 6.103177 4.701330 4.689368 5.352504 5.367430 9.488182 5.413341 4.949834 2.454438 9.481161 4.296802 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3124686 0.0973884 0.0863950 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 716 716 716 716 716 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 2369.2988695675 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 -0.0615211605 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 2363.5006308699 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 -0.0613887655 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2366.7839958566 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 -0.0614856398 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 2368.2323575451 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 -0.0615383767 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 2371.1937875877 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 -0.0617375383 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 2369.2570515537 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 -0.0615987630 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 2368.9144467452 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 -0.0616125611 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 2368.4600612202 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 -0.0616263867 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2367.8487176827 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 -0.0616259359 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 2368.9247494701 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 -0.0616570624 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2367.5180921670 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 -0.0616194072 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 2368.2494352158 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 -0.0616156401 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2367.2637932442 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 -0.0616247699 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 2368.0925852525 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 -0.0616185878 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 2368.7180572808 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 -0.0616139900 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2367.1115473597 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 -0.0616302539 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2366.6879973568 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 -0.0616299766 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2367.1280979436 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 -0.0616272227 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2367.6290914879 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 -0.0616273002 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 2365.9257399551 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 -0.0616042644 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2367.0170342249 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 -0.0616292568 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2366.9631534914 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 -0.0616291576 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2367.1084312774 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 -0.0616305908 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2367.1248198269 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 -0.0616395054 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2366.8898183651 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 -0.0616291713 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2366.7561240493 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 -0.0616244007 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2366.7824697549 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 -0.0616283516 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2366.7673253082 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 -0.0616267135 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2366.7816612356 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 -0.0616264549 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2366.7854986163 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 -0.0616268604 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= 1.48D-06 NBF= 702 NBsUse= 699 1.00D-06 EigRej= 9.75D-07 NBFU= 699 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 715 715 715 715 715 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.05175954413 -1513.32189247598 -0.270132931853 -1513.69474296418 -0.372850488196 -1513.32300440818 0.371738555998 -1513.74233918928 -0.419334781100 -1513.77594715590 -0.033607966615 -1513.77632721133 -0.000380055435 -1513.77633825894 -0.000011047608 -1513.77634118432 -0.000002925385 -1513.77634131309 -0.000000128767 -1513.77634132658 -0.000000013492 -1513.77634132747 -0.000000000883 -1513.77634132779 -0.000000000324 -1513.77634132763 0.000000000157 -1513.77634132764 -0.000000000010 -1513.77634132777 -0.000000000123 -1513.77634133 16 1.508738588161e+03 -8.308163355213e+03 2.903856629851e+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. 1.88460596e+00 -2.11652250e+00 1.30393182e+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 -0.013332134 -0.000297404 -0.007862041 -0.001954912 0.014892882 -0.003075450 -0.002719440 0.001721997 0.019411267 -0.001873074 -0.003462044 0.001576627 0.001565435 0.002121507 -0.000403265 -0.009025035 -0.009796214 -0.008115818 -0.002159789 0.001627036 0.012031866 0.002945238 -0.001485350 -0.006773670 0.010232920 -0.001346775 -0.009963492 -0.001720530 0.001785948 0.003354307 0.005243465 -0.000070002 0.004096039 0.003667584 -0.004735791 -0.001390003 -0.005195086 0.000086231 -0.004270257 0.000346588 -0.001234330 -0.001831779 0.001853713 0.001864164 -0.008693732 0.000463178 0.000479322 0.001700489 0.001282118 0.000314969 0.001656273 0.008918648 -0.004700183 0.004526848 -0.010691429 0.013269568 -0.003870371 -0.000314845 0.001322004 0.004400802 0.004454101 -0.001547943 -0.003138056 0.005874067 -0.012340457 0.001619298 -0.003949776 0.001487091 0.003117516 0.000871244 -0.001420028 -0.004744061 0.006594563 0.000180210 0.003959380 -0.000822186 0.000161172 0.001280218 -0.001304042 0.000497325 0.000270573 0.001375221 0.000622963 -0.000920515 0.000640883 -0.001935024 0.000044944 -0.000064378 -0.000615400 -0.001617899 -0.001967479 -0.001904815 0.000369277 -0.000913705 0.001855750 -0.001001750 -0.001761722 -0.000600195 0.000614150 -0.000092043 0.000406178 0.001845045 0.000430425 0.001367618 -0.001510238 -0.000073851 -0.001184992 0.001288626 -0.000081616 0.001207456 0.001717124 0.001758102 0.000258855 -0.001134149 0.000925699 0.000127003 -0.000535456 0.000652333 -0.000876962 -0.000239170 0.000212051 0.001690379 0.000211738 -0.000342515 -0.000734262 0.001244657 -0.000071684 0.000880703 0.000416047 0.001060680 0.000580155 0.000338607 0.000352286 0.000304454 0.001297615 0.000672127 -0.000107376 0.000016152 0.000116344 -0.000582790 -0.000089701 -0.001357379 0.000137917 -0.000095700 -0.000720365 -0.000272517 -0.001128911 0.019411267 0.004233773 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1513.78011001260 -1513.78011491178 -0.000004899180 -1513.78011494878 -0.000000037002 -1513.78011495659 -0.000000007811 -1513.78011495814 -0.000000001546 -1513.78011495810 0.000000000032 -1513.78011495832 -0.000000000215 -1513.78011495838 -0.000000000059 -1513.78011496 8 1.508075139476e+03 -8.277486521908e+03 2.888910133391e+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) PT415552.200S Tue Dec 7 00:59:17 2021 1.86082003e+00 -2.19602758e+00 1.35121111e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1513.780115 3.559E-9 3.316E-6 7.1515224,-10.9939441,3.8424217,-3.5543451,-11.2573743,4.943911 C01 [X(C19H24Cl1N3O2)] 2.8152861 1.4413799 -0.3279453 -0.000002400 0.000003339 -0.000001175 -0.000003517 -0.000001234 0.000004199 0.000004779 -0.000005957 0.000000506 0.000003886 0.000006570 0.000001310 0.000012965 0.000003453 -0.000001446 -0.000001180 0.000002075 -0.000006643 0.000002920 -0.000005625 -0.000000278 0.000004165 -0.000003969 -0.000002233 0.000001136 -0.000001098 -0.000005146 -0.000004505 0.000004738 0.000002233 -0.000000650 -0.000002437 0.000003079 0.000002483 0.000001877 -0.000003634 -0.000001134 0.000000328 0.000001205 0.000000745 0.000001914 0.000001720 -0.000018844 -0.000005740 -0.000004835 0.000002325 -0.000001974 0.000000729 0.000001764 -0.000002910 -0.000005035 -0.000004952 -0.000007755 0.000000316 -0.000010325 0.000000867 0.000000492 -0.000002229 0.000000138 0.000001481 0.000001282 0.000004031 0.000004341 0.000001594 0.000003183 0.000000056 0.000002494 0.000000363 0.000001241 -0.000003649 0.000002724 0.000001578 0.000009341 0.000001703 0.000002109 0.000000091 -0.000000334 0.000000461 0.000001001 0.000001847 0.000002467 -0.000000085 -0.000001248 0.000001271 0.000002337 -0.000002530 -0.000000663 -0.000000590 -0.000000522 0.000000426 -0.000000669 -0.000003564 0.000000461 -0.000000099 -0.000003328 0.000003164 -0.000000165 0.000002909 -0.000001970 -0.000000977 0.000000159 -0.000000409 0.000000114 0.000000806 -0.000000405 -0.000001763 0.000001678 -0.000000348 0.000000290 0.000001678 0.000001037 0.000002041 0.000001943 0.000001437 0.000000941 -0.000000784 0.000001870 -0.000001161 -0.000001165 0.000000899 0.000000859 -0.000000340 0.000002280 -0.000000853 -0.000000970 0.000000220 -0.000001483 -0.000001404 -0.000002824 0.000001376 0.000000600 -0.000002330 0.000000217 -0.000000355 0.000001188 -0.000001606 0.000001328 -0.000000982 -0.000000178 0.000000292 -0.000004748 0.000000798 0.000001409 0.000001640 0.000001068 0.000003294 -0.000000312 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-BELVIS14 PAULAPLA Optimization oxpoconazole CONF389 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 CONF389 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/CONF389/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 7 9 15 7 8 15 15 18 19 19 22 10 11 9 12 13 26 27 14 28 29 30 31 32 33 34 35 36 37 38 16 39 40 17 41 42 20 21 22 43 44 23 45 24 46 47 25 48 25 49 1.7708 1.4265 1.4255 1.2253 1.5102 1.5086 1.34 1.4482 1.3848 1.3703 1.3143 1.3829 1.5311 1.5303 1.5392 1.5291 1.5325 1.0957 1.0893 1.528 1.0951 1.0911 1.0915 1.0891 1.0924 1.0895 1.0921 1.094 1.0884 1.0905 1.0934 1.5289 1.0933 1.0942 1.5167 1.0971 1.0969 1.4028 1.3981 1.3666 1.0773 1.0777 1.3911 1.0857 1.3971 1.0829 1.0792 1.3922 1.0831 1.3876 1.0832 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 24 107.5393 110.5476 119.3665 129.7026 124.1917 127.7677 107.0013 105.7455 102.0587 107.8305 110.0828 113.5971 111.0594 111.7096 98.7045 114.1447 111.8271 110.2798 109.5883 111.5472 104.8294 110.9885 108.2504 111.2138 112.2503 109.2191 115.1838 105.7014 108.4369 109.932 110.1882 107.0146 111.025 110.9143 108.5261 108.6819 108.7159 108.928 112.4265 111.2526 108.1764 109.0534 107.5802 108.1947 111.7937 111.0847 108.8171 108.9584 107.6824 108.3877 111.4792 109.4295 109.5875 109.8659 109.428 106.9424 125.4153 118.0128 116.5719 116.1144 109.1897 109.1307 108.1901 108.1481 105.5509 118.9139 123.2724 117.8136 105.4908 121.7013 132.796 111.3835 122.1347 126.4573 121.7531 119.3978 118.8491 121.4035 120.5648 118.0317 110.343 121.7507 127.9063 118.763 120.6957 120.5413 119.0465 120.4143 120.5392 119.2878 119.4919 121.2203 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 9 9 9 7 7 7 8 8 8 15 15 15 7 7 7 15 15 15 7 7 8 8 18 18 19 19 15 15 19 19 15 15 18 18 22 22 19 19 2 2 2 4 4 4 11 11 11 2 2 2 4 4 4 10 10 10 4 4 4 12 12 12 13 13 13 4 4 4 9 9 9 13 13 13 4 4 4 9 9 9 12 12 12 7 7 7 28 28 28 29 29 29 10 10 10 39 39 39 40 40 40 14 14 41 41 42 42 16 16 21 21 16 16 20 20 5 5 43 43 17 17 45 45 17 17 46 46 20 20 48 48 21 21 49 49 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 7 7 7 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 4 10 11 8 26 27 2 10 11 2 10 11 9 12 13 9 12 13 3 5 3 5 3 4 3 4 22 43 22 43 6 44 6 44 5 44 18 47 14 28 29 14 28 29 14 28 29 30 31 32 30 31 32 30 31 32 2 26 27 2 26 27 2 26 27 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 16 39 40 16 39 40 16 39 40 17 41 42 17 41 42 17 41 42 20 21 20 21 20 21 23 45 23 45 24 46 24 46 6 47 6 47 25 48 25 48 25 49 25 49 1 24 1 24 1 23 1 23 -32.2087 -152.1229 85.7825 42.8405 -77.3243 162.8242 9.9432 125.7285 -107.3481 -176.487 -60.7018 66.2217 13.6361 130.5653 -101.6209 -159.0757 -42.1465 85.6673 -2.4078 177.644 169.7581 -10.1901 -64.168 115.7842 102.6242 -77.4236 171.0195 -10.084 1.9064 -179.1972 -170.2606 8.0494 -1.659 176.6511 0.6798 -177.5409 0.5811 -179.3305 64.2166 -57.3507 -171.8145 -48.1163 -169.6835 75.8527 -174.6988 63.7339 -50.7299 -57.7712 -178.7185 61.6582 54.5091 -66.4381 173.9385 -177.5385 61.5143 -58.1091 -32.8235 87.1912 -150.1036 -152.6733 -32.6586 90.0466 84.1596 -155.8257 -33.1205 80.33 -42.3159 -161.0226 -169.6442 67.7099 -50.9968 -47.6269 -170.2728 71.0205 -66.3916 55.557 174.8026 -174.7867 -52.838 66.4075 62.798 -175.2533 -56.0078 -178.6699 -56.9322 60.0366 -59.4201 62.3177 179.2864 58.2882 -179.974 -63.0053 -179.0966 58.3066 -56.6029 59.4188 -63.178 -178.0875 -57.7103 179.6929 64.7834 178.6632 -1.3736 -58.2165 121.7467 55.6543 -124.3826 179.965 -0.0974 -0.0002 179.9374 -179.9575 0.0304 0.0061 179.9939 -1.5612 178.3436 179.7183 -0.3769 -0.0207 179.9592 -179.9587 0.0212 0.0092 179.9989 -179.979 0.0108 -179.9514 0.0366 0.0686 -179.9434 179.957 -0.031 -0.0327 179.9793 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00070 0.00175 0.00239 0.00307 0.00369 0.00384 0.00453 0.00580 0.00648 0.00857 0.01157 0.01395 0.01617 0.01735 0.01742 0.01773 0.02018 0.02075 0.02243 0.02498 0.02552 0.02662 0.02844 0.02859 0.02906 0.03700 0.03717 0.03779 0.03907 0.04048 0.04111 0.04258 0.04328 0.04401 0.04505 0.04522 0.04586 0.04645 0.04682 0.04775 0.05021 0.05317 0.05483 0.06096 0.06516 0.06849 0.07071 0.07640 0.08382 0.08472 0.09043 0.09459 0.10086 0.10124 0.10232 0.10614 0.11239 0.11604 0.11608 0.11940 0.12100 0.12186 0.12395 0.12425 0.12480 0.12620 0.13943 0.14239 0.14245 0.14642 0.14725 0.15054 0.15240 0.15331 0.15607 0.17052 0.17422 0.18088 0.18280 0.19247 0.19421 0.20025 0.20185 0.20868 0.22394 0.23432 0.23495 0.23735 0.24072 0.24474 0.24935 0.24943 0.26556 0.27088 0.27823 0.28111 0.28921 0.29761 0.29879 0.30638 0.31984 0.32154 0.32576 0.32672 0.32789 0.33011 0.33148 0.33350 0.33518 0.33628 0.33767 0.33782 0.33821 0.34122 0.34203 0.34320 0.34510 0.34782 0.34877 0.35024 0.35327 0.35551 0.35913 0.36053 0.36675 0.36941 0.36995 0.37302 0.37498 0.40042 0.40674 0.42681 0.43120 0.46082 0.46101 0.46434 0.50148 0.51307 0.57010 0.72865 0.77287 Angle between quadratic step and forces= 76.80 degrees. 1 2 0.00016695 0.00000004 0.00000002 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 3.34624 2.69577 2.69389 2.31556 2.85391 2.85079 2.53232 2.73663 2.61681 2.58955 2.48372 2.61329 2.89345 2.89189 2.90868 2.88965 2.89599 2.07052 2.05845 2.88752 2.06941 2.06194 2.06272 2.05819 2.06427 2.05891 2.06381 2.06739 2.05668 2.06077 2.06631 2.88918 2.06611 2.06777 2.86616 2.07319 2.07291 2.65082 2.64209 2.58248 2.03589 2.03652 2.62876 2.05160 2.64009 2.04633 2.03944 2.63096 2.04675 2.62217 2.04692 1.87692 1.92942 2.08334 2.26374 2.16755 2.22997 1.86753 1.84561 1.78126 1.88200 1.92131 1.98264 1.93835 1.94970 1.72272 1.99220 1.95175 1.92475 1.91268 1.94687 1.82962 1.93711 1.88933 1.94105 1.95914 1.90623 2.01034 1.84484 1.89258 1.91867 1.92315 1.86776 1.93775 1.93582 1.89414 1.89686 1.89745 1.90115 1.96221 1.94172 1.88803 1.90334 1.87763 1.88835 1.95117 1.93879 1.89922 1.90168 1.87941 1.89172 1.94568 1.90990 1.91266 1.91752 1.90988 1.86650 2.18891 2.05971 2.03456 2.02658 1.90572 1.90469 1.88827 1.88754 1.84221 2.07544 2.15151 2.05624 1.84116 2.12409 2.31773 1.94401 2.13165 2.20710 2.12499 2.08388 2.07431 2.11889 2.10425 2.06004 1.92585 2.12495 2.23239 2.07281 2.10654 2.10384 2.07775 2.10163 2.10381 2.08196 2.08553 2.11569 -0.56215 -2.65504 1.49719 0.74771 -1.34956 2.84182 0.17354 2.19438 -1.87358 -3.08028 -1.05945 1.15579 0.23800 2.27879 -1.77362 -2.77639 -0.73559 1.49518 -0.04202 3.10047 2.96284 -0.17785 -1.11994 2.02082 1.79113 -1.35130 2.98485 -0.17600 0.03327 -3.12758 -2.97161 0.14049 -0.02895 3.08314 0.01186 -3.09867 0.01014 -3.12991 1.12079 -1.00096 -2.99873 -0.83979 -2.96154 1.32388 -3.04907 1.11237 -0.88540 -1.00830 -3.11923 1.07614 0.95136 -1.15956 3.03580 -3.09863 1.07363 -1.01419 -0.57288 1.52177 -2.61980 -2.66465 -0.57000 1.57161 1.46886 -2.71967 -0.57806 1.40202 -0.73855 -2.81037 -2.96085 1.18176 -0.89006 -0.83125 -2.97182 1.23954 -1.15875 0.96965 3.05088 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0.00008 0.00006 0.00025 0.00024 0.00025 0.00022 0.00021 0.00021 0.00025 0.00024 0.00024 -0.00011 -0.00009 -0.00009 -0.00008 -0.00007 -0.00007 -0.00008 -0.00007 -0.00007 -0.00028 -0.00034 -0.00030 -0.00035 -0.00031 -0.00036 -0.00007 -0.00006 -0.00002 -0.00000 0.00007 0.00007 0.00002 0.00002 -0.00004 -0.00006 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00000 0.00002 -0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00001 0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00004 -0.00000 -0.00000 0.00000 -0.00003 0.00002 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2.06194 2.06272 2.05819 2.06427 2.05891 2.06381 2.06739 2.05668 2.06077 2.06631 2.88916 2.06611 2.06778 2.86616 2.07319 2.07290 2.65083 2.64208 2.58247 2.03589 2.03651 2.62874 2.05160 2.64009 2.04633 2.03944 2.63095 2.04675 2.62215 2.04692 1.87693 1.92943 2.08335 2.26373 2.16756 2.22992 1.86752 1.84560 1.78126 1.88196 1.92133 1.98266 1.93835 1.94970 1.72272 1.99221 1.95174 1.92474 1.91267 1.94688 1.82962 1.93711 1.88932 1.94105 1.95915 1.90623 2.01032 1.84482 1.89258 1.91867 1.92317 1.86777 1.93773 1.93581 1.89416 1.89687 1.89745 1.90114 1.96220 1.94171 1.88804 1.90335 1.87763 1.88836 1.95118 1.93879 1.89920 1.90168 1.87942 1.89173 1.94568 1.90988 1.91269 1.91753 1.90987 1.86650 2.18891 2.05971 2.03457 2.02659 1.90571 1.90470 1.88826 1.88754 1.84221 2.07541 2.15153 2.05624 1.84116 2.12409 2.31773 1.94401 2.13165 2.20710 2.12499 2.08388 2.07431 2.11889 2.10427 2.06003 1.92585 2.12495 2.23238 2.07280 2.10654 2.10385 2.07775 2.10162 2.10381 2.08196 2.08553 2.11570 -0.56213 -2.65503 1.49721 0.74766 -1.34961 2.84178 0.17356 2.19436 -1.87359 -3.08018 -1.05937 1.15586 0.23795 2.27875 -1.77366 -2.77654 -0.73574 1.49504 -0.04214 3.10046 2.96283 -0.17775 -1.11978 2.02088 1.79105 -1.35147 2.98471 -0.17618 0.03334 -3.12755 -2.97147 0.14069 -0.02903 3.08314 0.01191 -3.09869 0.01013 -3.12989 1.12089 -1.00083 -2.99861 -0.83968 -2.96140 1.32401 -3.04896 1.11250 -0.88528 -1.00795 -3.11888 1.07649 0.95172 -1.15920 3.03616 -3.09826 1.07400 -1.01382 -0.57282 1.52184 -2.61974 -2.66460 -0.56995 1.57166 1.46891 -2.71962 -0.57801 1.40205 -0.73851 -2.81034 -2.96082 1.18180 -0.89003 -0.83122 -2.97178 1.23957 -1.15869 0.96972 3.05094 -3.05053 -0.92213 1.15909 1.09611 -3.05867 -0.97745 -3.11813 -0.99341 1.04808 -1.03686 1.08786 3.12935 1.01757 -3.14090 -1.09941 -3.12593 1.01755 -0.98800 1.03697 -1.10273 -3.10828 -1.00732 3.13617 1.13061 3.11798 -0.02431 -1.01637 2.12453 0.97104 -2.17125 3.14091 -0.00176 -0.00003 3.14050 -3.14078 0.00060 0.00012 3.14150 -0.02728 3.11262 3.13668 -0.00660 -0.00035 3.14090 -3.14088 0.00037 0.00017 3.14156 -3.14122 0.00018 -3.14074 0.00065 0.00119 -3.14060 3.14083 -0.00056 -0.00057 3.14123 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.001005 0.000167 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.660825e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 7 9 15 7 8 15 15 18 19 19 22 10 11 9 12 13 26 27 14 28 29 30 31 32 33 34 35 36 37 38 16 39 40 17 41 42 20 21 22 43 44 23 45 24 46 47 25 48 25 49 1.7708 1.4265 1.4255 1.2253 1.5102 1.5086 1.34 1.4482 1.3848 1.3703 1.3143 1.3829 1.5311 1.5303 1.5392 1.5291 1.5325 1.0957 1.0893 1.528 1.0951 1.0911 1.0915 1.0891 1.0924 1.0895 1.0921 1.094 1.0884 1.0905 1.0934 1.5289 1.0933 1.0942 1.5167 1.0971 1.0969 1.4028 1.3981 1.3666 1.0773 1.0777 1.3911 1.0857 1.3971 1.0829 1.0792 1.3922 1.0831 1.3876 1.0832 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 107.5393 110.5476 119.3665 129.7026 124.1917 127.7677 107.0013 105.7455 102.0587 107.8305 110.0828 113.5971 111.0594 111.7096 98.7045 114.1447 111.8271 110.2798 109.5883 111.5472 104.8294 110.9885 108.2504 111.2138 112.2503 109.2191 115.1838 105.7014 108.4369 109.932 110.1882 107.0146 111.025 110.9143 108.5261 108.6819 108.7159 108.928 112.4265 111.2526 108.1764 109.0534 107.5802 108.1947 111.7937 111.0847 108.8171 108.9584 107.6824 108.3877 111.4792 109.4295 109.5875 109.8659 109.428 106.9424 125.4153 118.0128 116.5719 116.1144 109.1897 109.1307 108.1901 108.1481 105.5509 118.9139 123.2724 117.8136 105.4908 121.7013 132.796 111.3835 122.1347 126.4573 121.7531 119.3978 118.8491 121.4035 120.5648 118.0317 110.343 121.7507 127.9063 118.763 120.6957 120.5413 119.0465 120.4143 120.5392 119.2878 119.4919 121.2203 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -32.2087 -152.1229 85.7825 42.8405 -77.3243 162.8242 9.9432 125.7285 -107.3481 -176.487 -60.7018 66.2217 13.6361 130.5653 -101.6209 -159.0757 -42.1465 85.6673 -2.4078 177.644 169.7581 -10.1901 -64.168 115.7842 102.6242 -77.4236 171.0195 -10.084 1.9064 -179.1972 -170.2606 8.0494 -1.659 176.6511 0.6798 -177.5409 0.5811 -179.3305 64.2166 -57.3507 -171.8145 -48.1163 -169.6835 75.8527 -174.6988 63.7339 -50.7299 -57.7712 -178.7185 61.6582 54.5091 -66.4381 173.9385 -177.5385 61.5143 -58.1091 -32.8235 87.1912 -150.1036 -152.6733 -32.6586 90.0466 84.1596 -155.8257 -33.1205 80.33 -42.3159 -161.0226 -169.6442 67.7099 -50.9968 -47.6269 -170.2728 71.0205 -66.3916 55.557 174.8026 -174.7867 -52.838 66.4075 62.798 -175.2533 -56.0078 -178.6699 -56.9322 60.0366 -59.4201 62.3177 179.2864 58.2882 -179.974 -63.0053 -179.0966 58.3066 -56.6029 59.4188 -63.178 -178.0875 -57.7103 179.6929 64.7834 178.6632 -1.3736 -58.2165 121.7467 55.6543 -124.3826 179.965 -0.0974 -0.0002 179.9374 -179.9575 0.0304 0.0061 179.9939 -1.5612 178.3436 179.7183 -0.3769 -0.0207 179.9592 -179.9587 0.0212 0.0092 179.9989 -179.979 0.0108 -179.9514 0.0366 0.0686 -179.9434 179.957 -0.031 -0.0327 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2366.7854986163 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 -0.0616268604 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 9.479111 0.000000 9.750972 4.153672 0.000000 9.377406 2.283848 2.280410 0.000000 9.710388 4.636516 2.294664 2.372560 0.000000 9.671292 6.500147 4.304987 4.381578 2.217797 0.000000 9.452643 1.426538 2.809156 1.510226 3.776339 5.834821 0.000000 9.633907 2.350429 3.702506 1.508571 2.962597 4.506953 2.481099 0.000000 10.150689 1.425545 4.499870 2.312522 4.346737 6.038170 2.300626 1.539207 0.000000 8.401948 2.391039 3.038222 2.544898 4.404105 6.303771 1.531149 3.649034 3.588938 0.000000 10.853813 2.424070 3.051697 2.506712 4.410326 6.611028 1.530320 3.456016 3.049282 2.533725 0.000000 10.857256 3.659670 4.268587 2.549748 2.990599 4.225759 3.689288 1.529138 2.517737 4.993375 4.232334 0.000000 8.475169 3.069965 4.519946 2.518625 3.467016 4.401350 3.411465 1.532495 2.509848 4.111792 4.702029 2.531424 0.000000 6.932861 2.996238 3.698342 3.005559 4.503404 5.996058 2.582704 3.805742 4.020854 1.528011 3.923899 5.257383 3.664896 0.000000 9.521680 3.555362 1.225340 1.340047 1.448162 3.613634 2.461991 2.579585 3.613227 3.075539 3.072789 3.133255 3.387601 3.498511 0.000000 6.085910 4.366365 4.641195 4.455037 5.685576 6.999265 3.922977 5.328804 5.502538 2.526489 5.056947 6.764793 5.071606 1.528887 4.722715 0.000000 4.570112 5.430269 5.721448 5.437139 6.360054 7.257570 5.163508 6.089143 6.408102 3.917189 6.435758 7.500079 5.461158 2.584428 5.666813 1.516707 0.000000 10.964752 5.676514 3.041838 3.453648 1.384758 2.256974 4.805308 3.885988 5.207895 5.578993 5.104377 3.378415 4.558063 5.841451 2.503718 7.003993 7.707942 0.000000 8.883419 5.310475 3.324504 3.221560 1.370329 1.314326 4.625048 3.510210 5.009800 5.017109 5.531255 3.618377 3.407423 4.688066 2.530965 5.739460 6.087322 2.214732 0.000000 4.026314 6.716010 6.794856 6.757578 7.579387 8.382091 6.405207 7.479194 7.764340 5.041243 7.570188 8.884217 6.856795 3.871382 6.890189 2.515047 1.402756 8.891010 7.271055 0.000000 4.032624 5.504327 6.028812 5.408743 6.149195 6.733300 5.427392 5.760216 6.227440 4.480582 6.857389 7.099566 4.821929 2.963890 5.709541 2.565529 1.398133 7.506061 5.640037 2.398482 0.000000 10.920205 6.683328 4.161779 4.477578 2.189974 1.382892 5.917990 4.679726 6.131258 6.587763 6.387617 4.078108 4.993350 6.592875 3.585733 7.681874 8.159730 1.366592 2.150882 9.304956 7.782653 0.000000 2.736048 7.822632 7.926517 7.820086 8.460037 8.970064 7.602877 8.405959 8.769260 6.315958 8.845673 9.771208 7.587113 5.024960 7.937715 3.811682 2.440624 9.762854 7.959536 1.391077 2.787707 10.019201 0.000000 2.735000 6.803796 7.277641 6.680623 7.196376 7.437811 6.795154 6.908191 7.432193 5.877473 8.242171 8.168446 5.795912 4.360293 6.930690 3.847723 2.437655 8.510792 6.489698 2.781034 1.397073 8.611508 2.422071 0.000000 1.770755 7.842429 8.121617 7.768817 8.274207 8.528222 7.752502 8.139541 8.605899 6.650354 9.124021 9.435749 7.112551 5.202905 7.937990 4.315290 2.799358 9.575646 7.597873 2.395262 2.399926 9.688726 1.392242 1.387591 0.000000 11.215476 2.086043 4.729975 2.792937 4.679338 6.466430 2.709066 2.188640 1.095671 4.163634 2.879075 2.591012 3.437809 4.873766 3.942623 6.333690 7.354814 5.301089 5.541960 8.688323 7.260536 6.328701 9.750262 8.493413 9.645982 0.000000 10.099060 2.047269 5.503492 3.255611 5.153454 6.608895 3.230182 2.196684 1.089283 4.319258 4.050648 3.038886 2.596388 4.501907 4.559955 5.924125 6.661330 6.032229 5.622638 8.012954 6.332571 6.820186 8.916963 7.430760 8.643125 1.781231 0.000000 8.707522 2.556946 3.990454 3.436914 5.454091 7.383978 2.109779 4.371903 3.941943 1.095087 2.745070 5.733928 4.849598 2.162153 4.092509 2.766037 4.201238 6.588485 6.095883 5.183046 4.915529 7.641210 6.497448 6.287829 6.951632 4.434350 4.556999 0.000000 8.689372 3.323951 2.498888 2.905301 4.313865 6.234127 2.142833 4.262781 4.400425 1.091133 2.682280 5.443428 4.824990 2.162441 2.962821 2.759413 4.188620 5.382957 5.006461 5.159466 4.911830 6.423590 6.473487 6.279786 6.934594 4.841306 5.242036 1.757575 0.000000 11.624078 2.682133 3.559661 2.726053 4.485101 6.637893 2.175303 3.302436 2.800952 3.485620 1.091543 3.737649 4.730374 4.745652 3.358277 6.001894 7.313959 4.974577 5.677002 8.511311 7.596021 6.269067 9.746795 8.954980 9.926248 2.266179 3.797231 3.720310 3.709968 0.000000 11.035363 3.370270 2.464394 2.816992 4.216587 6.425194 2.172113 4.035531 3.956179 2.802827 1.089146 4.675216 5.263753 4.206459 2.882024 5.187068 6.591871 4.782271 5.411175 7.645893 7.109941 6.100818 8.942827 8.489013 9.298901 3.792673 5.004435 3.158440 2.505409 1.771811 0.000000 11.076873 2.674722 3.960248 3.437886 5.460197 7.650528 2.144165 4.277332 3.557295 2.740742 1.092365 5.152428 5.416951 4.202951 4.084356 5.148546 6.587863 6.191794 6.527861 7.628600 7.142731 7.470898 8.944454 8.534167 9.328119 3.370952 4.408863 2.499917 2.957352 1.774803 1.775206 0.000000 10.708909 4.503544 4.364492 3.001114 2.564623 3.301181 4.369316 2.190096 3.478729 5.508984 5.000706 1.089530 2.720156 5.590053 3.207831 7.035002 7.630390 2.794894 2.930365 8.992800 7.125250 3.196869 9.790386 8.093249 9.372087 3.666964 3.939272 6.369440 5.853719 4.601991 5.279394 5.988075 0.000000 11.645284 3.871092 4.057518 2.705741 3.119066 4.610534 3.692240 2.177539 2.837253 5.103778 3.827558 1.092120 3.480962 5.653088 3.108648 7.140903 8.038305 3.214441 4.066795 9.394088 7.795847 4.148994 10.375048 8.942223 10.155572 2.517737 3.558102 5.799530 5.417239 3.157875 4.167003 4.779357 1.776707 0.000000 11.307745 4.013531 5.325604 3.445162 4.046733 5.036822 4.380029 2.139819 2.656070 5.719015 4.906206 1.094014 2.840619 5.929875 4.191191 7.450826 8.123263 4.371778 4.524418 9.523642 7.628063 4.932237 10.360775 8.635200 9.945935 2.643143 2.813204 6.346831 6.293365 4.300125 5.493076 5.709785 1.761813 1.770801 0.000000 8.186344 3.963617 4.424193 2.843621 2.985006 3.476194 4.000809 2.184378 3.472476 4.545821 5.276924 2.823272 1.088351 3.945863 3.293443 5.235541 5.466606 4.066269 2.558841 6.821867 4.722822 4.260081 7.456898 5.581629 6.903797 4.312076 3.663598 5.422900 5.083097 5.350222 5.655321 6.090526 2.578796 3.773925 3.292107 0.000000 7.659706 2.779800 4.666759 2.750156 4.054584 5.083757 3.232802 2.177195 2.704302 3.588533 4.685239 3.482067 1.090511 2.891739 3.696767 4.215562 4.544586 5.292081 3.959739 5.936199 3.927234 5.779342 6.674758 4.956155 6.243203 3.772109 2.703177 4.224903 4.417969 4.918671 5.291068 5.240764 3.762347 4.325328 3.790441 1.773386 0.000000 8.940671 3.624068 5.536456 3.450028 4.323042 5.003388 4.249609 2.150617 2.781826 5.048564 5.444706 2.726694 1.093446 4.604746 4.370267 5.977603 6.267198 5.250942 4.199111 7.646967 5.502204 5.572973 8.284943 6.339225 7.695221 3.623073 2.472934 5.675308 5.833019 5.321014 6.106507 6.103302 2.937586 3.768293 2.600866 1.761552 1.771192 0.000000 6.846662 2.665475 4.490708 3.249105 4.958724 6.355613 2.809286 3.620640 3.624026 2.154455 4.249029 5.138908 3.252013 1.093341 4.052547 2.160780 2.842869 6.307137 5.063850 4.172530 2.889640 7.009939 5.186622 4.215942 5.185200 4.590364 3.859376 2.503408 3.060843 4.931376 4.765755 4.455171 5.551566 5.665865 5.631763 3.733401 2.291012 4.022238 0.000000 6.819792 3.407273 3.240076 2.677604 3.662992 4.966534 2.835471 3.482308 4.114709 2.157124 4.212050 4.807016 3.205855 1.094219 2.905499 2.155857 2.823825 5.031021 3.673456 4.144431 2.878154 5.652875 5.156124 4.198561 5.159203 4.982546 4.643949 3.064245 2.512442 4.925466 4.364809 4.731563 4.944685 5.270160 5.565418 3.209393 2.620466 4.232813 1.757830 0.000000 6.496216 4.461439 5.309651 5.018841 6.532778 7.986762 4.181944 5.851110 5.743189 2.746797 5.164659 7.332730 5.690368 2.154934 5.438777 1.097083 2.131399 7.832330 6.703287 2.772061 3.260656 8.603220 4.094203 4.445199 4.759711 6.518985 6.105142 2.531807 3.074787 6.141730 5.384357 5.022321 7.731352 7.657257 7.948427 6.016233 4.772517 6.521203 2.506331 3.058564 0.000000 6.495449 4.927495 4.296378 4.662177 5.614374 6.942119 4.184884 5.762085 6.054841 2.732343 5.114249 7.099815 5.666678 2.154067 4.642950 1.096935 2.130748 6.846650 5.734282 2.753975 3.274438 7.543435 4.081353 4.455000 4.758730 6.787906 6.621023 3.065936 2.510707 6.118301 5.012874 5.245598 7.307271 7.361615 7.897170 5.712836 4.942480 6.655703 3.060840 2.510114 1.747032 0.000000 11.829267 5.782946 3.104961 3.684138 2.155493 3.317970 4.856843 4.198914 5.310507 5.756829 4.824995 3.569419 5.155450 6.279193 2.785076 7.462297 8.325059 1.077345 3.238732 9.502189 8.245792 2.242491 10.466079 9.332032 10.372910 5.190603 6.214776 6.684335 5.496405 4.572578 4.416950 5.899366 3.220591 3.066878 4.534394 4.843183 5.884309 5.820749 6.770484 5.598728 8.199385 7.257870 0.000000 7.823785 5.109830 3.613929 3.286210 2.147142 2.138266 4.534590 3.552338 4.972391 4.684005 5.669123 4.029366 3.066900 4.052425 2.843632 5.004719 5.172784 3.242601 1.077677 6.355365 4.620356 3.202637 6.972230 5.422088 6.549426 5.685177 5.475973 5.741261 4.776332 5.951895 5.642911 6.571873 3.477089 4.637574 4.851254 2.155691 3.380489 3.913391 4.373105 2.986772 6.005750 5.098084 4.217844 0.000000 4.874032 6.999068 6.917231 7.099936 7.999397 8.967005 6.584659 7.968456 8.162065 5.114695 7.584590 9.384537 7.521984 4.207076 7.182685 2.696162 2.154411 9.272915 7.834345 1.085659 3.385426 9.786477 2.138023 3.866652 3.375844 9.010086 8.489976 5.121424 5.091657 8.590987 7.583677 7.539806 9.551795 9.791607 10.068975 7.540332 6.611644 8.363570 4.642592 4.613179 2.688140 2.655029 9.793694 6.998120 0.000000 4.867226 4.764862 5.523690 4.609714 5.388680 5.993481 4.784092 4.790731 5.324350 4.100711 6.279142 6.101159 3.763512 2.595813 5.018358 2.801068 2.160362 6.750074 4.880122 3.391108 1.082872 7.028212 3.870257 2.132226 3.370299 6.378750 5.396737 4.649814 4.657404 6.909787 6.609146 6.657963 6.127404 6.852826 6.587614 3.685077 2.889837 4.424562 2.336631 2.343122 3.554683 3.578143 7.501801 3.870969 4.296413 0.000000 11.798498 7.675788 5.105278 5.493557 3.245780 2.155887 6.925749 5.618113 7.041642 7.638866 7.294719 4.828293 5.942620 7.671431 4.604687 8.745541 9.198474 2.201029 3.176245 10.318005 8.795530 1.079226 10.993860 9.566801 10.633812 7.155654 7.705751 8.684104 7.443032 7.096016 6.970534 8.384712 3.905220 4.820633 5.578873 5.199925 6.780764 6.423290 8.083428 6.727489 9.673035 8.577276 2.762254 4.190931 10.800225 8.046520 0.000000 2.874682 8.797587 8.792897 8.817248 9.427664 9.914441 8.544986 9.456099 9.793308 7.196499 9.725140 10.825114 8.665412 5.987020 8.889141 4.670496 3.421417 10.707312 8.933053 2.155558 3.870800 10.956361 1.083094 3.402592 2.154986 10.757448 9.951029 7.309786 7.281017 10.662745 9.777884 9.770799 10.842496 11.403793 11.429780 8.528461 7.750107 9.366944 6.189157 6.155572 4.831520 4.812529 11.396207 7.962051 2.467886 4.953318 11.914458 0.000000 2.874843 7.137293 7.732849 6.958076 7.332824 7.327289 7.236431 6.979280 7.580155 6.502893 8.732647 8.133675 5.705370 4.976555 7.241495 4.721634 3.417028 8.604846 6.489597 3.864220 2.158080 8.573546 3.403391 1.083186 2.150849 8.661473 7.476725 6.975633 6.972365 9.348651 9.030444 9.095052 7.981314 8.995752 8.512950 5.417526 4.959066 6.103177 4.701330 4.689368 5.352504 5.367430 9.488182 5.413341 4.949834 2.454438 9.481161 4.296802 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3124686 0.0973884 0.0863950 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= 1.48D-06 NBF= 702 NBsUse= 699 1.00D-06 EigRej= 9.75D-07 NBFU= 699 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 715 715 715 715 715 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.78011495843 -1513.78011496 1 1.508075140717e+03 -8.277486526691e+03 2.888910136932e+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. 15198 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 147 IRICut= 367 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 5.79D-14 1.00D-09 XBig12= 2.41D+02 5.33D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 5.79D-14 1.00D-09 XBig12= 3.47D+01 1.19D+00. 147 vectors produced by pass 2 Test12= 5.79D-14 1.00D-09 XBig12= 2.95D-01 4.09D-02. 147 vectors produced by pass 3 Test12= 5.79D-14 1.00D-09 XBig12= 1.51D-03 3.72D-03. 147 vectors produced by pass 4 Test12= 5.79D-14 1.00D-09 XBig12= 3.44D-06 1.68D-04. 128 vectors produced by pass 5 Test12= 5.79D-14 1.00D-09 XBig12= 6.09D-09 8.18D-06. 45 vectors produced by pass 6 Test12= 5.79D-14 1.00D-09 XBig12= 9.16D-12 3.92D-07. 3 vectors produced by pass 7 Test12= 5.79D-14 1.00D-09 XBig12= 1.37D-14 1.58D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 911 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 344.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 372.089 -17.883 343.903 -6.190 33.275 318.148 394.328 -19.268 373.401 -7.926 40.481 360.796 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT180956.200S Tue Dec 7 03:16:21 2021 1.86081970e+00 -2.19602740e+00 1.35121220e+00 3.72089395e+02 -1.78832577e+01 3.43903459e+02 -6.18965584e+00 3.32752834e+01 3.18147899e+02 -0.0013 -0.0007 0.0008 3.1426 5.5011 11.6087 17.8925 28.8994 29.6741 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/CONF389/ #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 CONF389 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2366.7854986163 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 -0.0616268604 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 9.479111 0.000000 9.750972 4.153672 0.000000 9.377406 2.283848 2.280410 0.000000 9.710388 4.636516 2.294664 2.372560 0.000000 9.671292 6.500147 4.304987 4.381578 2.217797 0.000000 9.452643 1.426538 2.809156 1.510226 3.776339 5.834821 0.000000 9.633907 2.350429 3.702506 1.508571 2.962597 4.506953 2.481099 0.000000 10.150689 1.425545 4.499870 2.312522 4.346737 6.038170 2.300626 1.539207 0.000000 8.401948 2.391039 3.038222 2.544898 4.404105 6.303771 1.531149 3.649034 3.588938 0.000000 10.853813 2.424070 3.051697 2.506712 4.410326 6.611028 1.530320 3.456016 3.049282 2.533725 0.000000 10.857256 3.659670 4.268587 2.549748 2.990599 4.225759 3.689288 1.529138 2.517737 4.993375 4.232334 0.000000 8.475169 3.069965 4.519946 2.518625 3.467016 4.401350 3.411465 1.532495 2.509848 4.111792 4.702029 2.531424 0.000000 6.932861 2.996238 3.698342 3.005559 4.503404 5.996058 2.582704 3.805742 4.020854 1.528011 3.923899 5.257383 3.664896 0.000000 9.521680 3.555362 1.225340 1.340047 1.448162 3.613634 2.461991 2.579585 3.613227 3.075539 3.072789 3.133255 3.387601 3.498511 0.000000 6.085910 4.366365 4.641195 4.455037 5.685576 6.999265 3.922977 5.328804 5.502538 2.526489 5.056947 6.764793 5.071606 1.528887 4.722715 0.000000 4.570112 5.430269 5.721448 5.437139 6.360054 7.257570 5.163508 6.089143 6.408102 3.917189 6.435758 7.500079 5.461158 2.584428 5.666813 1.516707 0.000000 10.964752 5.676514 3.041838 3.453648 1.384758 2.256974 4.805308 3.885988 5.207895 5.578993 5.104377 3.378415 4.558063 5.841451 2.503718 7.003993 7.707942 0.000000 8.883419 5.310475 3.324504 3.221560 1.370329 1.314326 4.625048 3.510210 5.009800 5.017109 5.531255 3.618377 3.407423 4.688066 2.530965 5.739460 6.087322 2.214732 0.000000 4.026314 6.716010 6.794856 6.757578 7.579387 8.382091 6.405207 7.479194 7.764340 5.041243 7.570188 8.884217 6.856795 3.871382 6.890189 2.515047 1.402756 8.891010 7.271055 0.000000 4.032624 5.504327 6.028812 5.408743 6.149195 6.733300 5.427392 5.760216 6.227440 4.480582 6.857389 7.099566 4.821929 2.963890 5.709541 2.565529 1.398133 7.506061 5.640037 2.398482 0.000000 10.920205 6.683328 4.161779 4.477578 2.189974 1.382892 5.917990 4.679726 6.131258 6.587763 6.387617 4.078108 4.993350 6.592875 3.585733 7.681874 8.159730 1.366592 2.150882 9.304956 7.782653 0.000000 2.736048 7.822632 7.926517 7.820086 8.460037 8.970064 7.602877 8.405959 8.769260 6.315958 8.845673 9.771208 7.587113 5.024960 7.937715 3.811682 2.440624 9.762854 7.959536 1.391077 2.787707 10.019201 0.000000 2.735000 6.803796 7.277641 6.680623 7.196376 7.437811 6.795154 6.908191 7.432193 5.877473 8.242171 8.168446 5.795912 4.360293 6.930690 3.847723 2.437655 8.510792 6.489698 2.781034 1.397073 8.611508 2.422071 0.000000 1.770755 7.842429 8.121617 7.768817 8.274207 8.528222 7.752502 8.139541 8.605899 6.650354 9.124021 9.435749 7.112551 5.202905 7.937990 4.315290 2.799358 9.575646 7.597873 2.395262 2.399926 9.688726 1.392242 1.387591 0.000000 11.215476 2.086043 4.729975 2.792937 4.679338 6.466430 2.709066 2.188640 1.095671 4.163634 2.879075 2.591012 3.437809 4.873766 3.942623 6.333690 7.354814 5.301089 5.541960 8.688323 7.260536 6.328701 9.750262 8.493413 9.645982 0.000000 10.099060 2.047269 5.503492 3.255611 5.153454 6.608895 3.230182 2.196684 1.089283 4.319258 4.050648 3.038886 2.596388 4.501907 4.559955 5.924125 6.661330 6.032229 5.622638 8.012954 6.332571 6.820186 8.916963 7.430760 8.643125 1.781231 0.000000 8.707522 2.556946 3.990454 3.436914 5.454091 7.383978 2.109779 4.371903 3.941943 1.095087 2.745070 5.733928 4.849598 2.162153 4.092509 2.766037 4.201238 6.588485 6.095883 5.183046 4.915529 7.641210 6.497448 6.287829 6.951632 4.434350 4.556999 0.000000 8.689372 3.323951 2.498888 2.905301 4.313865 6.234127 2.142833 4.262781 4.400425 1.091133 2.682280 5.443428 4.824990 2.162441 2.962821 2.759413 4.188620 5.382957 5.006461 5.159466 4.911830 6.423590 6.473487 6.279786 6.934594 4.841306 5.242036 1.757575 0.000000 11.624078 2.682133 3.559661 2.726053 4.485101 6.637893 2.175303 3.302436 2.800952 3.485620 1.091543 3.737649 4.730374 4.745652 3.358277 6.001894 7.313959 4.974577 5.677002 8.511311 7.596021 6.269067 9.746795 8.954980 9.926248 2.266179 3.797231 3.720310 3.709968 0.000000 11.035363 3.370270 2.464394 2.816992 4.216587 6.425194 2.172113 4.035531 3.956179 2.802827 1.089146 4.675216 5.263753 4.206459 2.882024 5.187068 6.591871 4.782271 5.411175 7.645893 7.109941 6.100818 8.942827 8.489013 9.298901 3.792673 5.004435 3.158440 2.505409 1.771811 0.000000 11.076873 2.674722 3.960248 3.437886 5.460197 7.650528 2.144165 4.277332 3.557295 2.740742 1.092365 5.152428 5.416951 4.202951 4.084356 5.148546 6.587863 6.191794 6.527861 7.628600 7.142731 7.470898 8.944454 8.534167 9.328119 3.370952 4.408863 2.499917 2.957352 1.774803 1.775206 0.000000 10.708909 4.503544 4.364492 3.001114 2.564623 3.301181 4.369316 2.190096 3.478729 5.508984 5.000706 1.089530 2.720156 5.590053 3.207831 7.035002 7.630390 2.794894 2.930365 8.992800 7.125250 3.196869 9.790386 8.093249 9.372087 3.666964 3.939272 6.369440 5.853719 4.601991 5.279394 5.988075 0.000000 11.645284 3.871092 4.057518 2.705741 3.119066 4.610534 3.692240 2.177539 2.837253 5.103778 3.827558 1.092120 3.480962 5.653088 3.108648 7.140903 8.038305 3.214441 4.066795 9.394088 7.795847 4.148994 10.375048 8.942223 10.155572 2.517737 3.558102 5.799530 5.417239 3.157875 4.167003 4.779357 1.776707 0.000000 11.307745 4.013531 5.325604 3.445162 4.046733 5.036822 4.380029 2.139819 2.656070 5.719015 4.906206 1.094014 2.840619 5.929875 4.191191 7.450826 8.123263 4.371778 4.524418 9.523642 7.628063 4.932237 10.360775 8.635200 9.945935 2.643143 2.813204 6.346831 6.293365 4.300125 5.493076 5.709785 1.761813 1.770801 0.000000 8.186344 3.963617 4.424193 2.843621 2.985006 3.476194 4.000809 2.184378 3.472476 4.545821 5.276924 2.823272 1.088351 3.945863 3.293443 5.235541 5.466606 4.066269 2.558841 6.821867 4.722822 4.260081 7.456898 5.581629 6.903797 4.312076 3.663598 5.422900 5.083097 5.350222 5.655321 6.090526 2.578796 3.773925 3.292107 0.000000 7.659706 2.779800 4.666759 2.750156 4.054584 5.083757 3.232802 2.177195 2.704302 3.588533 4.685239 3.482067 1.090511 2.891739 3.696767 4.215562 4.544586 5.292081 3.959739 5.936199 3.927234 5.779342 6.674758 4.956155 6.243203 3.772109 2.703177 4.224903 4.417969 4.918671 5.291068 5.240764 3.762347 4.325328 3.790441 1.773386 0.000000 8.940671 3.624068 5.536456 3.450028 4.323042 5.003388 4.249609 2.150617 2.781826 5.048564 5.444706 2.726694 1.093446 4.604746 4.370267 5.977603 6.267198 5.250942 4.199111 7.646967 5.502204 5.572973 8.284943 6.339225 7.695221 3.623073 2.472934 5.675308 5.833019 5.321014 6.106507 6.103302 2.937586 3.768293 2.600866 1.761552 1.771192 0.000000 6.846662 2.665475 4.490708 3.249105 4.958724 6.355613 2.809286 3.620640 3.624026 2.154455 4.249029 5.138908 3.252013 1.093341 4.052547 2.160780 2.842869 6.307137 5.063850 4.172530 2.889640 7.009939 5.186622 4.215942 5.185200 4.590364 3.859376 2.503408 3.060843 4.931376 4.765755 4.455171 5.551566 5.665865 5.631763 3.733401 2.291012 4.022238 0.000000 6.819792 3.407273 3.240076 2.677604 3.662992 4.966534 2.835471 3.482308 4.114709 2.157124 4.212050 4.807016 3.205855 1.094219 2.905499 2.155857 2.823825 5.031021 3.673456 4.144431 2.878154 5.652875 5.156124 4.198561 5.159203 4.982546 4.643949 3.064245 2.512442 4.925466 4.364809 4.731563 4.944685 5.270160 5.565418 3.209393 2.620466 4.232813 1.757830 0.000000 6.496216 4.461439 5.309651 5.018841 6.532778 7.986762 4.181944 5.851110 5.743189 2.746797 5.164659 7.332730 5.690368 2.154934 5.438777 1.097083 2.131399 7.832330 6.703287 2.772061 3.260656 8.603220 4.094203 4.445199 4.759711 6.518985 6.105142 2.531807 3.074787 6.141730 5.384357 5.022321 7.731352 7.657257 7.948427 6.016233 4.772517 6.521203 2.506331 3.058564 0.000000 6.495449 4.927495 4.296378 4.662177 5.614374 6.942119 4.184884 5.762085 6.054841 2.732343 5.114249 7.099815 5.666678 2.154067 4.642950 1.096935 2.130748 6.846650 5.734282 2.753975 3.274438 7.543435 4.081353 4.455000 4.758730 6.787906 6.621023 3.065936 2.510707 6.118301 5.012874 5.245598 7.307271 7.361615 7.897170 5.712836 4.942480 6.655703 3.060840 2.510114 1.747032 0.000000 11.829267 5.782946 3.104961 3.684138 2.155493 3.317970 4.856843 4.198914 5.310507 5.756829 4.824995 3.569419 5.155450 6.279193 2.785076 7.462297 8.325059 1.077345 3.238732 9.502189 8.245792 2.242491 10.466079 9.332032 10.372910 5.190603 6.214776 6.684335 5.496405 4.572578 4.416950 5.899366 3.220591 3.066878 4.534394 4.843183 5.884309 5.820749 6.770484 5.598728 8.199385 7.257870 0.000000 7.823785 5.109830 3.613929 3.286210 2.147142 2.138266 4.534590 3.552338 4.972391 4.684005 5.669123 4.029366 3.066900 4.052425 2.843632 5.004719 5.172784 3.242601 1.077677 6.355365 4.620356 3.202637 6.972230 5.422088 6.549426 5.685177 5.475973 5.741261 4.776332 5.951895 5.642911 6.571873 3.477089 4.637574 4.851254 2.155691 3.380489 3.913391 4.373105 2.986772 6.005750 5.098084 4.217844 0.000000 4.874032 6.999068 6.917231 7.099936 7.999397 8.967005 6.584659 7.968456 8.162065 5.114695 7.584590 9.384537 7.521984 4.207076 7.182685 2.696162 2.154411 9.272915 7.834345 1.085659 3.385426 9.786477 2.138023 3.866652 3.375844 9.010086 8.489976 5.121424 5.091657 8.590987 7.583677 7.539806 9.551795 9.791607 10.068975 7.540332 6.611644 8.363570 4.642592 4.613179 2.688140 2.655029 9.793694 6.998120 0.000000 4.867226 4.764862 5.523690 4.609714 5.388680 5.993481 4.784092 4.790731 5.324350 4.100711 6.279142 6.101159 3.763512 2.595813 5.018358 2.801068 2.160362 6.750074 4.880122 3.391108 1.082872 7.028212 3.870257 2.132226 3.370299 6.378750 5.396737 4.649814 4.657404 6.909787 6.609146 6.657963 6.127404 6.852826 6.587614 3.685077 2.889837 4.424562 2.336631 2.343122 3.554683 3.578143 7.501801 3.870969 4.296413 0.000000 11.798498 7.675788 5.105278 5.493557 3.245780 2.155887 6.925749 5.618113 7.041642 7.638866 7.294719 4.828293 5.942620 7.671431 4.604687 8.745541 9.198474 2.201029 3.176245 10.318005 8.795530 1.079226 10.993860 9.566801 10.633812 7.155654 7.705751 8.684104 7.443032 7.096016 6.970534 8.384712 3.905220 4.820633 5.578873 5.199925 6.780764 6.423290 8.083428 6.727489 9.673035 8.577276 2.762254 4.190931 10.800225 8.046520 0.000000 2.874682 8.797587 8.792897 8.817248 9.427664 9.914441 8.544986 9.456099 9.793308 7.196499 9.725140 10.825114 8.665412 5.987020 8.889141 4.670496 3.421417 10.707312 8.933053 2.155558 3.870800 10.956361 1.083094 3.402592 2.154986 10.757448 9.951029 7.309786 7.281017 10.662745 9.777884 9.770799 10.842496 11.403793 11.429780 8.528461 7.750107 9.366944 6.189157 6.155572 4.831520 4.812529 11.396207 7.962051 2.467886 4.953318 11.914458 0.000000 2.874843 7.137293 7.732849 6.958076 7.332824 7.327289 7.236431 6.979280 7.580155 6.502893 8.732647 8.133675 5.705370 4.976555 7.241495 4.721634 3.417028 8.604846 6.489597 3.864220 2.158080 8.573546 3.403391 1.083186 2.150849 8.661473 7.476725 6.975633 6.972365 9.348651 9.030444 9.095052 7.981314 8.995752 8.512950 5.417526 4.959066 6.103177 4.701330 4.689368 5.352504 5.367430 9.488182 5.413341 4.949834 2.454438 9.481161 4.296802 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3124686 0.0973884 0.0863950 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= 1.48D-06 NBF= 702 NBsUse= 699 1.00D-06 EigRej= 9.75D-07 NBFU= 699 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 715 715 715 715 715 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.78011495822 -1513.78011496 1 1.508075138036e+03 -8.277486520159e+03 2.888910133082e+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. PT1904.700S Tue Dec 7 03:18:00 2021 GINC-BELVIS14 PAULAPLA 07-Dec-2021 0 Wavefunction oxpoconazole CONF389 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.780115 RMSD=8.136e-09 Dipole=2.815286,1.441379,-0.3279438 Quadrupole=7.1515084,-10.9939361,3.8424277,-3.5543424,-11.2573742,4.9439116 PG=C01 [X(C19H24Cl1N3O2)] 0 -6.35346838 1.8788018571 -1.8600155548 0 2.9495875776 1.6794036296 -0.0525467997 0 1.7655934463 -1.4830808767 2.3660968984 0 2.4275227381 -0.4928579536 0.4214683549 0 1.8333795813 -2.7890603046 0.4805452486 0 0.8553494296 -4.4479641672 -0.6195076784 0 2.5796650849 0.8671273979 1.0602766254 0 2.9484696615 -0.4741628085 -0.9941763393 0 3.705088798 0.8653863254 -0.9462868126 0 1.2739921211 1.4243469075 1.63398546 0 3.6997580172 0.8626895104 2.1029897292 0 3.9119312329 -1.6156660233 -1.3212451827 0 1.8119588849 -0.3859710737 -2.018434543 0 0.0680425669 1.3481643595 0.698731263 0 2.0082868478 -1.525318771 1.1657739994 0 -1.1787682161 1.9554207894 1.3423123518 0 -2.4462662789 1.9156213528 0.5102881718 0 2.5745622901 -3.9279668902 0.7471829874 0 0.7963439846 -3.1669165942 -0.3316023852 0 -3.6316596433 2.4311257371 1.0551008004 0 -2.4982109607 1.3884759083 -0.7836186959 0 1.9684838986 -4.9308157406 0.0439507505 0 -4.8272985234 2.4252449071 0.3441091733 0 -3.6878786198 1.3723954653 -1.5159070679 0 -4.8393376878 1.8921556841 -0.9419730879 0 4.729536785 0.7292943421 -0.5823097277 0 3.7320341377 1.3588088192 -1.9170322045 0 1.4838481078 2.4686283743 1.8882533286 0 1.0586408099 0.9051018574 2.569175619 0 4.6357891179 0.5042831812 1.6707214667 0 3.4406565419 0.2278731037 2.9492245367 0 3.8467639331 1.8849598337 2.4588189434 0 3.392531614 -2.5477854605 -1.5413659788 0 4.6171346819 -1.7847329717 -0.5046477598 0 4.4817830886 -1.3365083909 -2.2124274411 0 1.1959316948 -1.2831972309 -2.0167124637 0 1.1773350983 0.4798793533 -1.8266804425 0 2.2446138477 -0.2820732468 -3.0172538582 0 0.2972011969 1.8713194645 -0.2335719274 0 -0.1287714828 0.3037843247 0.4382521551 0 -0.9754026537 3.0005375366 1.6068190455 0 -1.3777015469 1.4449158622 2.2926157929 0 3.4456269546 -3.9011461078 1.3805861627 0 0.0333033443 -2.4742163521 -0.6467592686 0 -3.6208299713 2.8458716926 2.0583578877 0 -1.6095211657 0.9789940752 -1.2474804349 0 2.2662243813 -5.9658553729 -0.0251287518 0 -5.7328021643 2.8272556262 0.7817656124 0 -3.7098799249 0.960020535 -2.5172832162 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/CONF389/ #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 CONF389 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2366.7854986163 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 -0.0616268604 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 9.479111 0.000000 9.750972 4.153672 0.000000 9.377406 2.283848 2.280410 0.000000 9.710388 4.636516 2.294664 2.372560 0.000000 9.671292 6.500147 4.304987 4.381578 2.217797 0.000000 9.452643 1.426538 2.809156 1.510226 3.776339 5.834821 0.000000 9.633907 2.350429 3.702506 1.508571 2.962597 4.506953 2.481099 0.000000 10.150689 1.425545 4.499870 2.312522 4.346737 6.038170 2.300626 1.539207 0.000000 8.401948 2.391039 3.038222 2.544898 4.404105 6.303771 1.531149 3.649034 3.588938 0.000000 10.853813 2.424070 3.051697 2.506712 4.410326 6.611028 1.530320 3.456016 3.049282 2.533725 0.000000 10.857256 3.659670 4.268587 2.549748 2.990599 4.225759 3.689288 1.529138 2.517737 4.993375 4.232334 0.000000 8.475169 3.069965 4.519946 2.518625 3.467016 4.401350 3.411465 1.532495 2.509848 4.111792 4.702029 2.531424 0.000000 6.932861 2.996238 3.698342 3.005559 4.503404 5.996058 2.582704 3.805742 4.020854 1.528011 3.923899 5.257383 3.664896 0.000000 9.521680 3.555362 1.225340 1.340047 1.448162 3.613634 2.461991 2.579585 3.613227 3.075539 3.072789 3.133255 3.387601 3.498511 0.000000 6.085910 4.366365 4.641195 4.455037 5.685576 6.999265 3.922977 5.328804 5.502538 2.526489 5.056947 6.764793 5.071606 1.528887 4.722715 0.000000 4.570112 5.430269 5.721448 5.437139 6.360054 7.257570 5.163508 6.089143 6.408102 3.917189 6.435758 7.500079 5.461158 2.584428 5.666813 1.516707 0.000000 10.964752 5.676514 3.041838 3.453648 1.384758 2.256974 4.805308 3.885988 5.207895 5.578993 5.104377 3.378415 4.558063 5.841451 2.503718 7.003993 7.707942 0.000000 8.883419 5.310475 3.324504 3.221560 1.370329 1.314326 4.625048 3.510210 5.009800 5.017109 5.531255 3.618377 3.407423 4.688066 2.530965 5.739460 6.087322 2.214732 0.000000 4.026314 6.716010 6.794856 6.757578 7.579387 8.382091 6.405207 7.479194 7.764340 5.041243 7.570188 8.884217 6.856795 3.871382 6.890189 2.515047 1.402756 8.891010 7.271055 0.000000 4.032624 5.504327 6.028812 5.408743 6.149195 6.733300 5.427392 5.760216 6.227440 4.480582 6.857389 7.099566 4.821929 2.963890 5.709541 2.565529 1.398133 7.506061 5.640037 2.398482 0.000000 10.920205 6.683328 4.161779 4.477578 2.189974 1.382892 5.917990 4.679726 6.131258 6.587763 6.387617 4.078108 4.993350 6.592875 3.585733 7.681874 8.159730 1.366592 2.150882 9.304956 7.782653 0.000000 2.736048 7.822632 7.926517 7.820086 8.460037 8.970064 7.602877 8.405959 8.769260 6.315958 8.845673 9.771208 7.587113 5.024960 7.937715 3.811682 2.440624 9.762854 7.959536 1.391077 2.787707 10.019201 0.000000 2.735000 6.803796 7.277641 6.680623 7.196376 7.437811 6.795154 6.908191 7.432193 5.877473 8.242171 8.168446 5.795912 4.360293 6.930690 3.847723 2.437655 8.510792 6.489698 2.781034 1.397073 8.611508 2.422071 0.000000 1.770755 7.842429 8.121617 7.768817 8.274207 8.528222 7.752502 8.139541 8.605899 6.650354 9.124021 9.435749 7.112551 5.202905 7.937990 4.315290 2.799358 9.575646 7.597873 2.395262 2.399926 9.688726 1.392242 1.387591 0.000000 11.215476 2.086043 4.729975 2.792937 4.679338 6.466430 2.709066 2.188640 1.095671 4.163634 2.879075 2.591012 3.437809 4.873766 3.942623 6.333690 7.354814 5.301089 5.541960 8.688323 7.260536 6.328701 9.750262 8.493413 9.645982 0.000000 10.099060 2.047269 5.503492 3.255611 5.153454 6.608895 3.230182 2.196684 1.089283 4.319258 4.050648 3.038886 2.596388 4.501907 4.559955 5.924125 6.661330 6.032229 5.622638 8.012954 6.332571 6.820186 8.916963 7.430760 8.643125 1.781231 0.000000 8.707522 2.556946 3.990454 3.436914 5.454091 7.383978 2.109779 4.371903 3.941943 1.095087 2.745070 5.733928 4.849598 2.162153 4.092509 2.766037 4.201238 6.588485 6.095883 5.183046 4.915529 7.641210 6.497448 6.287829 6.951632 4.434350 4.556999 0.000000 8.689372 3.323951 2.498888 2.905301 4.313865 6.234127 2.142833 4.262781 4.400425 1.091133 2.682280 5.443428 4.824990 2.162441 2.962821 2.759413 4.188620 5.382957 5.006461 5.159466 4.911830 6.423590 6.473487 6.279786 6.934594 4.841306 5.242036 1.757575 0.000000 11.624078 2.682133 3.559661 2.726053 4.485101 6.637893 2.175303 3.302436 2.800952 3.485620 1.091543 3.737649 4.730374 4.745652 3.358277 6.001894 7.313959 4.974577 5.677002 8.511311 7.596021 6.269067 9.746795 8.954980 9.926248 2.266179 3.797231 3.720310 3.709968 0.000000 11.035363 3.370270 2.464394 2.816992 4.216587 6.425194 2.172113 4.035531 3.956179 2.802827 1.089146 4.675216 5.263753 4.206459 2.882024 5.187068 6.591871 4.782271 5.411175 7.645893 7.109941 6.100818 8.942827 8.489013 9.298901 3.792673 5.004435 3.158440 2.505409 1.771811 0.000000 11.076873 2.674722 3.960248 3.437886 5.460197 7.650528 2.144165 4.277332 3.557295 2.740742 1.092365 5.152428 5.416951 4.202951 4.084356 5.148546 6.587863 6.191794 6.527861 7.628600 7.142731 7.470898 8.944454 8.534167 9.328119 3.370952 4.408863 2.499917 2.957352 1.774803 1.775206 0.000000 10.708909 4.503544 4.364492 3.001114 2.564623 3.301181 4.369316 2.190096 3.478729 5.508984 5.000706 1.089530 2.720156 5.590053 3.207831 7.035002 7.630390 2.794894 2.930365 8.992800 7.125250 3.196869 9.790386 8.093249 9.372087 3.666964 3.939272 6.369440 5.853719 4.601991 5.279394 5.988075 0.000000 11.645284 3.871092 4.057518 2.705741 3.119066 4.610534 3.692240 2.177539 2.837253 5.103778 3.827558 1.092120 3.480962 5.653088 3.108648 7.140903 8.038305 3.214441 4.066795 9.394088 7.795847 4.148994 10.375048 8.942223 10.155572 2.517737 3.558102 5.799530 5.417239 3.157875 4.167003 4.779357 1.776707 0.000000 11.307745 4.013531 5.325604 3.445162 4.046733 5.036822 4.380029 2.139819 2.656070 5.719015 4.906206 1.094014 2.840619 5.929875 4.191191 7.450826 8.123263 4.371778 4.524418 9.523642 7.628063 4.932237 10.360775 8.635200 9.945935 2.643143 2.813204 6.346831 6.293365 4.300125 5.493076 5.709785 1.761813 1.770801 0.000000 8.186344 3.963617 4.424193 2.843621 2.985006 3.476194 4.000809 2.184378 3.472476 4.545821 5.276924 2.823272 1.088351 3.945863 3.293443 5.235541 5.466606 4.066269 2.558841 6.821867 4.722822 4.260081 7.456898 5.581629 6.903797 4.312076 3.663598 5.422900 5.083097 5.350222 5.655321 6.090526 2.578796 3.773925 3.292107 0.000000 7.659706 2.779800 4.666759 2.750156 4.054584 5.083757 3.232802 2.177195 2.704302 3.588533 4.685239 3.482067 1.090511 2.891739 3.696767 4.215562 4.544586 5.292081 3.959739 5.936199 3.927234 5.779342 6.674758 4.956155 6.243203 3.772109 2.703177 4.224903 4.417969 4.918671 5.291068 5.240764 3.762347 4.325328 3.790441 1.773386 0.000000 8.940671 3.624068 5.536456 3.450028 4.323042 5.003388 4.249609 2.150617 2.781826 5.048564 5.444706 2.726694 1.093446 4.604746 4.370267 5.977603 6.267198 5.250942 4.199111 7.646967 5.502204 5.572973 8.284943 6.339225 7.695221 3.623073 2.472934 5.675308 5.833019 5.321014 6.106507 6.103302 2.937586 3.768293 2.600866 1.761552 1.771192 0.000000 6.846662 2.665475 4.490708 3.249105 4.958724 6.355613 2.809286 3.620640 3.624026 2.154455 4.249029 5.138908 3.252013 1.093341 4.052547 2.160780 2.842869 6.307137 5.063850 4.172530 2.889640 7.009939 5.186622 4.215942 5.185200 4.590364 3.859376 2.503408 3.060843 4.931376 4.765755 4.455171 5.551566 5.665865 5.631763 3.733401 2.291012 4.022238 0.000000 6.819792 3.407273 3.240076 2.677604 3.662992 4.966534 2.835471 3.482308 4.114709 2.157124 4.212050 4.807016 3.205855 1.094219 2.905499 2.155857 2.823825 5.031021 3.673456 4.144431 2.878154 5.652875 5.156124 4.198561 5.159203 4.982546 4.643949 3.064245 2.512442 4.925466 4.364809 4.731563 4.944685 5.270160 5.565418 3.209393 2.620466 4.232813 1.757830 0.000000 6.496216 4.461439 5.309651 5.018841 6.532778 7.986762 4.181944 5.851110 5.743189 2.746797 5.164659 7.332730 5.690368 2.154934 5.438777 1.097083 2.131399 7.832330 6.703287 2.772061 3.260656 8.603220 4.094203 4.445199 4.759711 6.518985 6.105142 2.531807 3.074787 6.141730 5.384357 5.022321 7.731352 7.657257 7.948427 6.016233 4.772517 6.521203 2.506331 3.058564 0.000000 6.495449 4.927495 4.296378 4.662177 5.614374 6.942119 4.184884 5.762085 6.054841 2.732343 5.114249 7.099815 5.666678 2.154067 4.642950 1.096935 2.130748 6.846650 5.734282 2.753975 3.274438 7.543435 4.081353 4.455000 4.758730 6.787906 6.621023 3.065936 2.510707 6.118301 5.012874 5.245598 7.307271 7.361615 7.897170 5.712836 4.942480 6.655703 3.060840 2.510114 1.747032 0.000000 11.829267 5.782946 3.104961 3.684138 2.155493 3.317970 4.856843 4.198914 5.310507 5.756829 4.824995 3.569419 5.155450 6.279193 2.785076 7.462297 8.325059 1.077345 3.238732 9.502189 8.245792 2.242491 10.466079 9.332032 10.372910 5.190603 6.214776 6.684335 5.496405 4.572578 4.416950 5.899366 3.220591 3.066878 4.534394 4.843183 5.884309 5.820749 6.770484 5.598728 8.199385 7.257870 0.000000 7.823785 5.109830 3.613929 3.286210 2.147142 2.138266 4.534590 3.552338 4.972391 4.684005 5.669123 4.029366 3.066900 4.052425 2.843632 5.004719 5.172784 3.242601 1.077677 6.355365 4.620356 3.202637 6.972230 5.422088 6.549426 5.685177 5.475973 5.741261 4.776332 5.951895 5.642911 6.571873 3.477089 4.637574 4.851254 2.155691 3.380489 3.913391 4.373105 2.986772 6.005750 5.098084 4.217844 0.000000 4.874032 6.999068 6.917231 7.099936 7.999397 8.967005 6.584659 7.968456 8.162065 5.114695 7.584590 9.384537 7.521984 4.207076 7.182685 2.696162 2.154411 9.272915 7.834345 1.085659 3.385426 9.786477 2.138023 3.866652 3.375844 9.010086 8.489976 5.121424 5.091657 8.590987 7.583677 7.539806 9.551795 9.791607 10.068975 7.540332 6.611644 8.363570 4.642592 4.613179 2.688140 2.655029 9.793694 6.998120 0.000000 4.867226 4.764862 5.523690 4.609714 5.388680 5.993481 4.784092 4.790731 5.324350 4.100711 6.279142 6.101159 3.763512 2.595813 5.018358 2.801068 2.160362 6.750074 4.880122 3.391108 1.082872 7.028212 3.870257 2.132226 3.370299 6.378750 5.396737 4.649814 4.657404 6.909787 6.609146 6.657963 6.127404 6.852826 6.587614 3.685077 2.889837 4.424562 2.336631 2.343122 3.554683 3.578143 7.501801 3.870969 4.296413 0.000000 11.798498 7.675788 5.105278 5.493557 3.245780 2.155887 6.925749 5.618113 7.041642 7.638866 7.294719 4.828293 5.942620 7.671431 4.604687 8.745541 9.198474 2.201029 3.176245 10.318005 8.795530 1.079226 10.993860 9.566801 10.633812 7.155654 7.705751 8.684104 7.443032 7.096016 6.970534 8.384712 3.905220 4.820633 5.578873 5.199925 6.780764 6.423290 8.083428 6.727489 9.673035 8.577276 2.762254 4.190931 10.800225 8.046520 0.000000 2.874682 8.797587 8.792897 8.817248 9.427664 9.914441 8.544986 9.456099 9.793308 7.196499 9.725140 10.825114 8.665412 5.987020 8.889141 4.670496 3.421417 10.707312 8.933053 2.155558 3.870800 10.956361 1.083094 3.402592 2.154986 10.757448 9.951029 7.309786 7.281017 10.662745 9.777884 9.770799 10.842496 11.403793 11.429780 8.528461 7.750107 9.366944 6.189157 6.155572 4.831520 4.812529 11.396207 7.962051 2.467886 4.953318 11.914458 0.000000 2.874843 7.137293 7.732849 6.958076 7.332824 7.327289 7.236431 6.979280 7.580155 6.502893 8.732647 8.133675 5.705370 4.976555 7.241495 4.721634 3.417028 8.604846 6.489597 3.864220 2.158080 8.573546 3.403391 1.083186 2.150849 8.661473 7.476725 6.975633 6.972365 9.348651 9.030444 9.095052 7.981314 8.995752 8.512950 5.417526 4.959066 6.103177 4.701330 4.689368 5.352504 5.367430 9.488182 5.413341 4.949834 2.454438 9.481161 4.296802 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3124686 0.0973884 0.0863950 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= 1.48D-06 NBF= 702 NBsUse= 699 1.00D-06 EigRej= 9.75D-07 NBFU= 699 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 715 715 715 715 715 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.78011495822 -1513.78011496 1 1.508075138036e+03 -8.277486520159e+03 2.888910133082e+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 5.0909 243.54 0.0150 0.000 94 97 -0.19058 94 98 -0.29741 96 97 0.54833 96 98 -0.26148 -1513.59302725 2 Singlet-A 5.3800 230.45 0.0137 0.000 95 99 0.67470 95 101 0.16671 3 Singlet-A 5.6060 221.16 0.1859 0.000 94 97 0.27389 96 97 0.32155 96 98 0.55538 4 Singlet-A 5.6324 220.13 0.0003 0.000 95 97 0.70511 5 Singlet-A 5.7492 215.66 0.0031 0.000 89 99 0.18107 91 99 0.48642 91 101 0.12526 92 99 -0.35856 93 99 -0.12118 96 99 -0.18168 6 Singlet-A 5.7738 214.74 0.0004 0.000 91 99 0.12146 92 99 -0.10581 95 98 0.10387 96 99 0.67350 7 Singlet-A 5.7769 214.62 0.0010 0.000 95 98 0.69350 8 Singlet-A 5.8189 213.07 0.0001 0.000 96 100 -0.39681 96 102 0.55691 9 Singlet-A 6.0350 205.44 0.0036 0.000 96 100 0.44344 96 101 -0.12494 96 102 0.27485 96 103 -0.44116 10 Singlet-A 6.0840 203.79 0.0191 0.000 95 100 0.56715 95 101 -0.15758 95 102 0.16299 95 103 0.17105 95 104 -0.15491 95 105 -0.23255 PT74473.200S Tue Dec 7 04:10:16 2021 GINC-BELVIS14 PAULAPLA 07-Dec-2021 0 Electronic spectrum oxpoconazole CONF389 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.780115 RMSD=8.314e-09 PG=C01 [X(C19H24Cl1N3O2)] 0 -6.35346838 1.8788018571 -1.8600155548 0 2.9495875776 1.6794036296 -0.0525467997 0 1.7655934463 -1.4830808767 2.3660968984 0 2.4275227381 -0.4928579536 0.4214683549 0 1.8333795813 -2.7890603046 0.4805452486 0 0.8553494296 -4.4479641672 -0.6195076784 0 2.5796650849 0.8671273979 1.0602766254 0 2.9484696615 -0.4741628085 -0.9941763393 0 3.705088798 0.8653863254 -0.9462868126 0 1.2739921211 1.4243469075 1.63398546 0 3.6997580172 0.8626895104 2.1029897292 0 3.9119312329 -1.6156660233 -1.3212451827 0 1.8119588849 -0.3859710737 -2.018434543 0 0.0680425669 1.3481643595 0.698731263 0 2.0082868478 -1.525318771 1.1657739994 0 -1.1787682161 1.9554207894 1.3423123518 0 -2.4462662789 1.9156213528 0.5102881718 0 2.5745622901 -3.9279668902 0.7471829874 0 0.7963439846 -3.1669165942 -0.3316023852 0 -3.6316596433 2.4311257371 1.0551008004 0 -2.4982109607 1.3884759083 -0.7836186959 0 1.9684838986 -4.9308157406 0.0439507505 0 -4.8272985234 2.4252449071 0.3441091733 0 -3.6878786198 1.3723954653 -1.5159070679 0 -4.8393376878 1.8921556841 -0.9419730879 0 4.729536785 0.7292943421 -0.5823097277 0 3.7320341377 1.3588088192 -1.9170322045 0 1.4838481078 2.4686283743 1.8882533286 0 1.0586408099 0.9051018574 2.569175619 0 4.6357891179 0.5042831812 1.6707214667 0 3.4406565419 0.2278731037 2.9492245367 0 3.8467639331 1.8849598337 2.4588189434 0 3.392531614 -2.5477854605 -1.5413659788 0 4.6171346819 -1.7847329717 -0.5046477598 0 4.4817830886 -1.3365083909 -2.2124274411 0 1.1959316948 -1.2831972309 -2.0167124637 0 1.1773350983 0.4798793533 -1.8266804425 0 2.2446138477 -0.2820732468 -3.0172538582 0 0.2972011969 1.8713194645 -0.2335719274 0 -0.1287714828 0.3037843247 0.4382521551 0 -0.9754026537 3.0005375366 1.6068190455 0 -1.3777015469 1.4449158622 2.2926157929 0 3.4456269546 -3.9011461078 1.3805861627 0 0.0333033443 -2.4742163521 -0.6467592686 0 -3.6208299713 2.8458716926 2.0583578877 0 -1.6095211657 0.9789940752 -1.2474804349 0 2.2662243813 -5.9658553729 -0.0251287518 0 -5.7328021643 2.8272556262 0.7817656124 0 -3.7098799249 0.960020535 -2.5172832162 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/CONF389/ #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 CONF389 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1349 A 1199 A 1199 1731 1349 96 96 2366.7854986163 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 -0.0616268604 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 9.479111 0.000000 9.750972 4.153672 0.000000 9.377406 2.283848 2.280410 0.000000 9.710388 4.636516 2.294664 2.372560 0.000000 9.671292 6.500147 4.304987 4.381578 2.217797 0.000000 9.452643 1.426538 2.809156 1.510226 3.776339 5.834821 0.000000 9.633907 2.350429 3.702506 1.508571 2.962597 4.506953 2.481099 0.000000 10.150689 1.425545 4.499870 2.312522 4.346737 6.038170 2.300626 1.539207 0.000000 8.401948 2.391039 3.038222 2.544898 4.404105 6.303771 1.531149 3.649034 3.588938 0.000000 10.853813 2.424070 3.051697 2.506712 4.410326 6.611028 1.530320 3.456016 3.049282 2.533725 0.000000 10.857256 3.659670 4.268587 2.549748 2.990599 4.225759 3.689288 1.529138 2.517737 4.993375 4.232334 0.000000 8.475169 3.069965 4.519946 2.518625 3.467016 4.401350 3.411465 1.532495 2.509848 4.111792 4.702029 2.531424 0.000000 6.932861 2.996238 3.698342 3.005559 4.503404 5.996058 2.582704 3.805742 4.020854 1.528011 3.923899 5.257383 3.664896 0.000000 9.521680 3.555362 1.225340 1.340047 1.448162 3.613634 2.461991 2.579585 3.613227 3.075539 3.072789 3.133255 3.387601 3.498511 0.000000 6.085910 4.366365 4.641195 4.455037 5.685576 6.999265 3.922977 5.328804 5.502538 2.526489 5.056947 6.764793 5.071606 1.528887 4.722715 0.000000 4.570112 5.430269 5.721448 5.437139 6.360054 7.257570 5.163508 6.089143 6.408102 3.917189 6.435758 7.500079 5.461158 2.584428 5.666813 1.516707 0.000000 10.964752 5.676514 3.041838 3.453648 1.384758 2.256974 4.805308 3.885988 5.207895 5.578993 5.104377 3.378415 4.558063 5.841451 2.503718 7.003993 7.707942 0.000000 8.883419 5.310475 3.324504 3.221560 1.370329 1.314326 4.625048 3.510210 5.009800 5.017109 5.531255 3.618377 3.407423 4.688066 2.530965 5.739460 6.087322 2.214732 0.000000 4.026314 6.716010 6.794856 6.757578 7.579387 8.382091 6.405207 7.479194 7.764340 5.041243 7.570188 8.884217 6.856795 3.871382 6.890189 2.515047 1.402756 8.891010 7.271055 0.000000 4.032624 5.504327 6.028812 5.408743 6.149195 6.733300 5.427392 5.760216 6.227440 4.480582 6.857389 7.099566 4.821929 2.963890 5.709541 2.565529 1.398133 7.506061 5.640037 2.398482 0.000000 10.920205 6.683328 4.161779 4.477578 2.189974 1.382892 5.917990 4.679726 6.131258 6.587763 6.387617 4.078108 4.993350 6.592875 3.585733 7.681874 8.159730 1.366592 2.150882 9.304956 7.782653 0.000000 2.736048 7.822632 7.926517 7.820086 8.460037 8.970064 7.602877 8.405959 8.769260 6.315958 8.845673 9.771208 7.587113 5.024960 7.937715 3.811682 2.440624 9.762854 7.959536 1.391077 2.787707 10.019201 0.000000 2.735000 6.803796 7.277641 6.680623 7.196376 7.437811 6.795154 6.908191 7.432193 5.877473 8.242171 8.168446 5.795912 4.360293 6.930690 3.847723 2.437655 8.510792 6.489698 2.781034 1.397073 8.611508 2.422071 0.000000 1.770755 7.842429 8.121617 7.768817 8.274207 8.528222 7.752502 8.139541 8.605899 6.650354 9.124021 9.435749 7.112551 5.202905 7.937990 4.315290 2.799358 9.575646 7.597873 2.395262 2.399926 9.688726 1.392242 1.387591 0.000000 11.215476 2.086043 4.729975 2.792937 4.679338 6.466430 2.709066 2.188640 1.095671 4.163634 2.879075 2.591012 3.437809 4.873766 3.942623 6.333690 7.354814 5.301089 5.541960 8.688323 7.260536 6.328701 9.750262 8.493413 9.645982 0.000000 10.099060 2.047269 5.503492 3.255611 5.153454 6.608895 3.230182 2.196684 1.089283 4.319258 4.050648 3.038886 2.596388 4.501907 4.559955 5.924125 6.661330 6.032229 5.622638 8.012954 6.332571 6.820186 8.916963 7.430760 8.643125 1.781231 0.000000 8.707522 2.556946 3.990454 3.436914 5.454091 7.383978 2.109779 4.371903 3.941943 1.095087 2.745070 5.733928 4.849598 2.162153 4.092509 2.766037 4.201238 6.588485 6.095883 5.183046 4.915529 7.641210 6.497448 6.287829 6.951632 4.434350 4.556999 0.000000 8.689372 3.323951 2.498888 2.905301 4.313865 6.234127 2.142833 4.262781 4.400425 1.091133 2.682280 5.443428 4.824990 2.162441 2.962821 2.759413 4.188620 5.382957 5.006461 5.159466 4.911830 6.423590 6.473487 6.279786 6.934594 4.841306 5.242036 1.757575 0.000000 11.624078 2.682133 3.559661 2.726053 4.485101 6.637893 2.175303 3.302436 2.800952 3.485620 1.091543 3.737649 4.730374 4.745652 3.358277 6.001894 7.313959 4.974577 5.677002 8.511311 7.596021 6.269067 9.746795 8.954980 9.926248 2.266179 3.797231 3.720310 3.709968 0.000000 11.035363 3.370270 2.464394 2.816992 4.216587 6.425194 2.172113 4.035531 3.956179 2.802827 1.089146 4.675216 5.263753 4.206459 2.882024 5.187068 6.591871 4.782271 5.411175 7.645893 7.109941 6.100818 8.942827 8.489013 9.298901 3.792673 5.004435 3.158440 2.505409 1.771811 0.000000 11.076873 2.674722 3.960248 3.437886 5.460197 7.650528 2.144165 4.277332 3.557295 2.740742 1.092365 5.152428 5.416951 4.202951 4.084356 5.148546 6.587863 6.191794 6.527861 7.628600 7.142731 7.470898 8.944454 8.534167 9.328119 3.370952 4.408863 2.499917 2.957352 1.774803 1.775206 0.000000 10.708909 4.503544 4.364492 3.001114 2.564623 3.301181 4.369316 2.190096 3.478729 5.508984 5.000706 1.089530 2.720156 5.590053 3.207831 7.035002 7.630390 2.794894 2.930365 8.992800 7.125250 3.196869 9.790386 8.093249 9.372087 3.666964 3.939272 6.369440 5.853719 4.601991 5.279394 5.988075 0.000000 11.645284 3.871092 4.057518 2.705741 3.119066 4.610534 3.692240 2.177539 2.837253 5.103778 3.827558 1.092120 3.480962 5.653088 3.108648 7.140903 8.038305 3.214441 4.066795 9.394088 7.795847 4.148994 10.375048 8.942223 10.155572 2.517737 3.558102 5.799530 5.417239 3.157875 4.167003 4.779357 1.776707 0.000000 11.307745 4.013531 5.325604 3.445162 4.046733 5.036822 4.380029 2.139819 2.656070 5.719015 4.906206 1.094014 2.840619 5.929875 4.191191 7.450826 8.123263 4.371778 4.524418 9.523642 7.628063 4.932237 10.360775 8.635200 9.945935 2.643143 2.813204 6.346831 6.293365 4.300125 5.493076 5.709785 1.761813 1.770801 0.000000 8.186344 3.963617 4.424193 2.843621 2.985006 3.476194 4.000809 2.184378 3.472476 4.545821 5.276924 2.823272 1.088351 3.945863 3.293443 5.235541 5.466606 4.066269 2.558841 6.821867 4.722822 4.260081 7.456898 5.581629 6.903797 4.312076 3.663598 5.422900 5.083097 5.350222 5.655321 6.090526 2.578796 3.773925 3.292107 0.000000 7.659706 2.779800 4.666759 2.750156 4.054584 5.083757 3.232802 2.177195 2.704302 3.588533 4.685239 3.482067 1.090511 2.891739 3.696767 4.215562 4.544586 5.292081 3.959739 5.936199 3.927234 5.779342 6.674758 4.956155 6.243203 3.772109 2.703177 4.224903 4.417969 4.918671 5.291068 5.240764 3.762347 4.325328 3.790441 1.773386 0.000000 8.940671 3.624068 5.536456 3.450028 4.323042 5.003388 4.249609 2.150617 2.781826 5.048564 5.444706 2.726694 1.093446 4.604746 4.370267 5.977603 6.267198 5.250942 4.199111 7.646967 5.502204 5.572973 8.284943 6.339225 7.695221 3.623073 2.472934 5.675308 5.833019 5.321014 6.106507 6.103302 2.937586 3.768293 2.600866 1.761552 1.771192 0.000000 6.846662 2.665475 4.490708 3.249105 4.958724 6.355613 2.809286 3.620640 3.624026 2.154455 4.249029 5.138908 3.252013 1.093341 4.052547 2.160780 2.842869 6.307137 5.063850 4.172530 2.889640 7.009939 5.186622 4.215942 5.185200 4.590364 3.859376 2.503408 3.060843 4.931376 4.765755 4.455171 5.551566 5.665865 5.631763 3.733401 2.291012 4.022238 0.000000 6.819792 3.407273 3.240076 2.677604 3.662992 4.966534 2.835471 3.482308 4.114709 2.157124 4.212050 4.807016 3.205855 1.094219 2.905499 2.155857 2.823825 5.031021 3.673456 4.144431 2.878154 5.652875 5.156124 4.198561 5.159203 4.982546 4.643949 3.064245 2.512442 4.925466 4.364809 4.731563 4.944685 5.270160 5.565418 3.209393 2.620466 4.232813 1.757830 0.000000 6.496216 4.461439 5.309651 5.018841 6.532778 7.986762 4.181944 5.851110 5.743189 2.746797 5.164659 7.332730 5.690368 2.154934 5.438777 1.097083 2.131399 7.832330 6.703287 2.772061 3.260656 8.603220 4.094203 4.445199 4.759711 6.518985 6.105142 2.531807 3.074787 6.141730 5.384357 5.022321 7.731352 7.657257 7.948427 6.016233 4.772517 6.521203 2.506331 3.058564 0.000000 6.495449 4.927495 4.296378 4.662177 5.614374 6.942119 4.184884 5.762085 6.054841 2.732343 5.114249 7.099815 5.666678 2.154067 4.642950 1.096935 2.130748 6.846650 5.734282 2.753975 3.274438 7.543435 4.081353 4.455000 4.758730 6.787906 6.621023 3.065936 2.510707 6.118301 5.012874 5.245598 7.307271 7.361615 7.897170 5.712836 4.942480 6.655703 3.060840 2.510114 1.747032 0.000000 11.829267 5.782946 3.104961 3.684138 2.155493 3.317970 4.856843 4.198914 5.310507 5.756829 4.824995 3.569419 5.155450 6.279193 2.785076 7.462297 8.325059 1.077345 3.238732 9.502189 8.245792 2.242491 10.466079 9.332032 10.372910 5.190603 6.214776 6.684335 5.496405 4.572578 4.416950 5.899366 3.220591 3.066878 4.534394 4.843183 5.884309 5.820749 6.770484 5.598728 8.199385 7.257870 0.000000 7.823785 5.109830 3.613929 3.286210 2.147142 2.138266 4.534590 3.552338 4.972391 4.684005 5.669123 4.029366 3.066900 4.052425 2.843632 5.004719 5.172784 3.242601 1.077677 6.355365 4.620356 3.202637 6.972230 5.422088 6.549426 5.685177 5.475973 5.741261 4.776332 5.951895 5.642911 6.571873 3.477089 4.637574 4.851254 2.155691 3.380489 3.913391 4.373105 2.986772 6.005750 5.098084 4.217844 0.000000 4.874032 6.999068 6.917231 7.099936 7.999397 8.967005 6.584659 7.968456 8.162065 5.114695 7.584590 9.384537 7.521984 4.207076 7.182685 2.696162 2.154411 9.272915 7.834345 1.085659 3.385426 9.786477 2.138023 3.866652 3.375844 9.010086 8.489976 5.121424 5.091657 8.590987 7.583677 7.539806 9.551795 9.791607 10.068975 7.540332 6.611644 8.363570 4.642592 4.613179 2.688140 2.655029 9.793694 6.998120 0.000000 4.867226 4.764862 5.523690 4.609714 5.388680 5.993481 4.784092 4.790731 5.324350 4.100711 6.279142 6.101159 3.763512 2.595813 5.018358 2.801068 2.160362 6.750074 4.880122 3.391108 1.082872 7.028212 3.870257 2.132226 3.370299 6.378750 5.396737 4.649814 4.657404 6.909787 6.609146 6.657963 6.127404 6.852826 6.587614 3.685077 2.889837 4.424562 2.336631 2.343122 3.554683 3.578143 7.501801 3.870969 4.296413 0.000000 11.798498 7.675788 5.105278 5.493557 3.245780 2.155887 6.925749 5.618113 7.041642 7.638866 7.294719 4.828293 5.942620 7.671431 4.604687 8.745541 9.198474 2.201029 3.176245 10.318005 8.795530 1.079226 10.993860 9.566801 10.633812 7.155654 7.705751 8.684104 7.443032 7.096016 6.970534 8.384712 3.905220 4.820633 5.578873 5.199925 6.780764 6.423290 8.083428 6.727489 9.673035 8.577276 2.762254 4.190931 10.800225 8.046520 0.000000 2.874682 8.797587 8.792897 8.817248 9.427664 9.914441 8.544986 9.456099 9.793308 7.196499 9.725140 10.825114 8.665412 5.987020 8.889141 4.670496 3.421417 10.707312 8.933053 2.155558 3.870800 10.956361 1.083094 3.402592 2.154986 10.757448 9.951029 7.309786 7.281017 10.662745 9.777884 9.770799 10.842496 11.403793 11.429780 8.528461 7.750107 9.366944 6.189157 6.155572 4.831520 4.812529 11.396207 7.962051 2.467886 4.953318 11.914458 0.000000 2.874843 7.137293 7.732849 6.958076 7.332824 7.327289 7.236431 6.979280 7.580155 6.502893 8.732647 8.133675 5.705370 4.976555 7.241495 4.721634 3.417028 8.604846 6.489597 3.864220 2.158080 8.573546 3.403391 1.083186 2.150849 8.661473 7.476725 6.975633 6.972365 9.348651 9.030444 9.095052 7.981314 8.995752 8.512950 5.417526 4.959066 6.103177 4.701330 4.689368 5.352504 5.367430 9.488182 5.413341 4.949834 2.454438 9.481161 4.296802 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3124686 0.0973884 0.0863950 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1199 RedAO= T EigKep= 1.22D-06 NBF= 1199 NBsUse= 1195 1.00D-06 EigRej= 9.16D-07 NBFU= 1195 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1319 1318 1318 1319 1319 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.78649731029 -1513.85466632660 -0.068169016320 -1513.85459857359 0.000067753011 -1513.85498255305 -0.000383979459 -1513.85503346941 -0.000050916361 -1513.85503834733 -0.000004877917 -1513.85503898784 -0.000000640511 -1513.85503903217 -0.000000044326 -1513.85503903872 -0.000000006556 -1513.85503903886 -0.000000000141 -1513.85503903909 -0.000000000224 -1513.85503903881 0.000000000274 -1513.85503904 12 1.507756427289e+03 -8.277584793821e+03 2.889252193410e+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. PT59098.800S Tue Dec 7 04:51:25 2021 GINC-BELVIS14 PAULAPLA 07-Dec-2021 0 Single Point oxpoconazole CONF389 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.855039 RMSD=2.946e-09 Dipole=2.7830824,1.4537991,-0.3270435 Quadrupole=6.7560831,-10.5517476,3.7956645,-3.1508996,-11.252252,4.857004 PG=C01 [X(C19H24Cl1N3O2)] 0 -6.35346838 1.8788018571 -1.8600155548 0 2.9495875776 1.6794036296 -0.0525467997 0 1.7655934463 -1.4830808767 2.3660968984 0 2.4275227381 -0.4928579536 0.4214683549 0 1.8333795813 -2.7890603046 0.4805452486 0 0.8553494296 -4.4479641672 -0.6195076784 0 2.5796650849 0.8671273979 1.0602766254 0 2.9484696615 -0.4741628085 -0.9941763393 0 3.705088798 0.8653863254 -0.9462868126 0 1.2739921211 1.4243469075 1.63398546 0 3.6997580172 0.8626895104 2.1029897292 0 3.9119312329 -1.6156660233 -1.3212451827 0 1.8119588849 -0.3859710737 -2.018434543 0 0.0680425669 1.3481643595 0.698731263 0 2.0082868478 -1.525318771 1.1657739994 0 -1.1787682161 1.9554207894 1.3423123518 0 -2.4462662789 1.9156213528 0.5102881718 0 2.5745622901 -3.9279668902 0.7471829874 0 0.7963439846 -3.1669165942 -0.3316023852 0 -3.6316596433 2.4311257371 1.0551008004 0 -2.4982109607 1.3884759083 -0.7836186959 0 1.9684838986 -4.9308157406 0.0439507505 0 -4.8272985234 2.4252449071 0.3441091733 0 -3.6878786198 1.3723954653 -1.5159070679 0 -4.8393376878 1.8921556841 -0.9419730879 0 4.729536785 0.7292943421 -0.5823097277 0 3.7320341377 1.3588088192 -1.9170322045 0 1.4838481078 2.4686283743 1.8882533286 0 1.0586408099 0.9051018574 2.569175619 0 4.6357891179 0.5042831812 1.6707214667 0 3.4406565419 0.2278731037 2.9492245367 0 3.8467639331 1.8849598337 2.4588189434 0 3.392531614 -2.5477854605 -1.5413659788 0 4.6171346819 -1.7847329717 -0.5046477598 0 4.4817830886 -1.3365083909 -2.2124274411 0 1.1959316948 -1.2831972309 -2.0167124637 0 1.1773350983 0.4798793533 -1.8266804425 0 2.2446138477 -0.2820732468 -3.0172538582 0 0.2972011969 1.8713194645 -0.2335719274 0 -0.1287714828 0.3037843247 0.4382521551 0 -0.9754026537 3.0005375366 1.6068190455 0 -1.3777015469 1.4449158622 2.2926157929 0 3.4456269546 -3.9011461078 1.3805861627 0 0.0333033443 -2.4742163521 -0.6467592686 0 -3.6208299713 2.8458716926 2.0583578877 0 -1.6095211657 0.9789940752 -1.2474804349 0 2.2662243813 -5.9658553729 -0.0251287518 0 -5.7328021643 2.8272556262 0.7817656124 0 -3.7098799249 0.960020535 -2.5172832162