Gaussian 16 GINC-DEPAZ22 PAULAPLA Optimization oxpoconazole CONF50 water EM64L-G16RevC.01 2-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=Water) 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-2927487/Gau-17274.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2927487/" chk=/home/paulapla/almacen/ADAMA/censo_results/oxpoconazole/water/CONF50/opt-b3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 CONF50 water 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 1.7346 1.4074 1.4066 1.2159 1.4944 1.4899 1.3344 1.4276 1.3732 1.3576 1.3025 1.3705 1.5362 1.5155 1.5317 1.5254 1.5217 1.0894 1.098 1.5299 1.0883 1.0929 1.0906 1.09 1.0869 1.0901 1.0905 1.0873 1.0884 1.0908 1.0914 1.534 1.0919 1.0916 1.5033 1.0924 1.0925 1.3941 1.3918 1.36 1.0761 1.0787 1.3856 1.0835 1.3885 1.0833 1.078 1.3867 1.0816 1.3841 1.0815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 107.0324 110.2825 119.908 128.4659 128.1335 124.3771 107.1071 105.4914 101.6733 110.4301 107.615 110.7454 112.7938 112.9462 98.7658 112.5238 114.6524 109.3595 109.5337 111.2203 104.1353 109.141 111.8542 112.1975 111.516 108.0008 113.9082 109.5049 108.0932 109.5472 109.8418 105.6071 109.7081 111.1006 111.6403 108.023 107.4949 108.7393 111.7408 109.2567 112.3304 107.9297 108.4098 106.9705 113.3249 111.8968 108.3249 108.9416 106.5853 107.4667 111.9595 110.2275 111.0371 108.9315 108.2277 106.2627 125.8739 117.8114 116.3127 111.3648 108.8684 109.896 109.9559 109.8843 106.7573 120.3574 121.5014 118.0233 105.1419 122.6764 132.0771 111.6561 122.1759 126.1531 121.437 119.7855 118.7768 121.4774 119.7391 118.7815 110.5892 121.9711 127.4344 119.081 120.282 120.6365 119.0218 120.2053 120.7727 119.4904 119.5546 120.9548 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 35.8493 -81.7273 154.5777 -44.9463 -164.9333 75.6178 -13.5277 103.821 -128.4892 178.6142 -64.0371 63.6527 -11.3297 103.9512 -127.6256 155.2049 -89.5142 38.909 3.3297 -176.1428 -162.0758 18.4517 -110.2096 69.3072 61.7581 -118.7252 173.8956 -2.7964 0.8261 -175.8659 -174.6568 6.6664 -1.2604 -179.9371 1.124 179.7368 -0.5739 178.6467 -53.3354 -176.3802 69.0378 -165.1728 71.7824 -42.7996 67.2208 -55.8241 -170.406 60.519 -58.8542 179.5746 171.8464 52.4731 -69.098 -61.6303 178.9965 57.4253 32.6176 150.5195 -88.1731 -85.0928 32.8091 154.1165 152.7846 -89.3136 31.9938 -50.1968 -169.5621 71.9002 58.501 -60.8643 -179.402 179.6059 60.2406 -58.2971 -81.1494 42.5121 160.7993 168.9285 -67.41 50.8772 47.9258 171.5873 -70.1255 148.0519 -90.5232 26.9593 -88.9263 32.4985 149.981 26.6446 148.0695 -94.448 -63.803 174.7987 58.2011 174.0286 52.6302 -63.9673 58.9 -62.4983 -179.0959 -70.3687 105.6051 50.3939 -133.6323 167.6205 -16.4057 175.7093 -3.9989 -0.4021 179.8897 -175.4146 4.0553 0.65 -179.8802 -0.1715 -179.3388 176.0765 -3.0908 -0.2169 -179.9706 179.4941 -0.2596 -0.2719 179.5846 -179.7466 0.1099 -179.5264 0.6137 0.2264 -179.6335 179.7662 -0.374 -0.0895 179.7703 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2479.2237175854 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 702 RedAO= T EigKep= 1.17D-06 NBF= 702 NBsUse= 702 1.00D-06 EigRej= -1.00D+00 NBFU= 702 Berny optimization. local minimum Step number 16 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00203 0.00375 0.00410 0.00502 0.00598 0.00614 0.00679 0.01231 0.01430 0.01706 0.01754 0.01899 0.02205 0.02220 0.02261 0.02265 0.02272 0.02278 0.02297 0.02307 0.02327 0.02352 0.02473 0.02483 0.02632 0.03583 0.04049 0.04383 0.04543 0.04627 0.04712 0.04861 0.05013 0.05104 0.05313 0.05445 0.05596 0.05681 0.05721 0.05814 0.05956 0.05982 0.06062 0.06945 0.07889 0.08352 0.08409 0.08566 0.09221 0.09469 0.10547 0.11216 0.12340 0.12585 0.13281 0.13900 0.15222 0.15526 0.15859 0.15888 0.15979 0.15995 0.15998 0.15999 0.15999 0.16001 0.16004 0.16006 0.16007 0.16022 0.16058 0.16305 0.16621 0.18309 0.19552 0.20885 0.21926 0.22006 0.22749 0.23273 0.23515 0.24659 0.24949 0.25019 0.25040 0.25594 0.26386 0.27236 0.28395 0.28911 0.29485 0.29700 0.29967 0.30272 0.31169 0.31617 0.32085 0.33283 0.33921 0.34502 0.34532 0.34545 0.34627 0.34651 0.34715 0.34735 0.34762 0.34786 0.34815 0.34844 0.34948 0.34997 0.35181 0.35437 0.35577 0.35606 0.35773 0.35800 0.35809 0.36162 0.36299 0.36646 0.40864 0.41288 0.41846 0.43072 0.43155 0.45095 0.46979 0.47108 0.47455 0.48028 0.48218 0.50647 0.50685 0.53137 0.57713 0.63869 0.84897 0.95750 -5.02213976e-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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1.85790 1.89931 1.91897 1.93743 1.89864 1.89687 1.91203 1.93330 1.90099 1.94722 1.89562 1.89982 1.88562 1.96295 1.94118 1.88012 1.90959 1.87765 1.88964 1.96724 1.92381 1.92132 1.90267 1.88505 1.86025 2.19472 2.05330 2.03513 1.95174 1.89589 1.91548 1.91412 1.91297 1.87185 2.09957 2.11944 2.06190 1.83770 2.12929 2.31560 1.94627 2.12618 2.21060 2.11957 2.08725 2.07620 2.11967 2.08720 2.07619 1.92895 2.12621 2.22799 2.07244 2.10718 2.10352 2.07155 2.10600 2.10556 2.07990 2.08221 2.12106 0.55979 -1.47922 2.62708 -0.76807 -2.85869 1.32648 -0.14822 1.89723 -2.14704 3.09129 -1.14645 1.09247 -0.27484 1.73543 -2.31157 2.75647 -1.51645 0.71974 0.01954 -3.13278 -3.00258 0.12828 -1.78279 1.36863 1.21896 -1.91280 3.03477 -0.07446 0.01390 -3.09533 -3.04543 0.11302 -0.01907 3.13938 0.01567 3.13940 -0.00646 3.12651 -0.98039 -3.13670 1.14561 -2.93247 1.19441 -0.80647 1.12609 -1.03022 -3.03110 1.03704 -1.04084 3.12384 2.98133 0.90344 -1.21506 -1.10116 3.10414 0.98564 0.60680 2.65082 -1.48464 -1.41677 0.62726 2.77498 2.71037 -1.52880 0.61893 -0.94188 -3.02569 1.17753 0.94307 -1.14074 3.06248 3.07738 0.99356 -1.08640 -1.42631 0.72255 2.79073 2.93447 -1.19985 0.86833 0.80005 2.94891 -1.26609 2.38378 -1.76923 0.27798 -1.76266 0.36751 2.41472 0.28691 2.41708 -1.81890 -1.09153 3.07677 1.03531 3.04961 0.93472 -1.10674 1.03492 -1.07998 -3.12144 -1.19232 1.87541 0.91198 -2.30348 2.96259 -0.25287 3.05595 -0.06564 -0.01418 -3.13577 -3.05624 0.06847 0.01303 3.13774 -0.00480 -3.13715 3.09946 -0.03288 0.00071 -3.13083 3.12242 -0.00911 0.00154 3.12923 -3.12328 0.00441 -3.12164 0.01462 0.00992 -3.13701 3.12053 -0.01572 -0.00716 3.13978 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.000874 0.000174 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.613740e-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 1.7706 1.4279 1.4279 1.23 1.5128 1.5108 1.336 1.4469 1.3845 1.3665 1.3162 1.3851 1.5406 1.5195 1.536 1.5321 1.5281 1.0884 1.0934 1.5418 1.089 1.0915 1.0916 1.0913 1.0885 1.0918 1.0931 1.0887 1.0896 1.0915 1.0937 1.5445 1.0932 1.0924 1.5119 1.0946 1.0939 1.4008 1.3982 1.3668 1.0762 1.0786 1.392 1.0847 1.3956 1.0846 1.0785 1.3916 1.0828 1.3887 1.0827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 107.4034 110.158 119.9012 129.6496 128.0102 124.384 107.2247 105.437 102.0609 110.4259 107.1421 109.9166 112.5523 114.0345 98.686 110.8269 114.9024 109.8398 109.8303 111.9422 104.2923 108.3675 111.0563 112.2721 111.3228 109.415 113.4847 108.632 107.1676 110.6698 110.1372 106.4509 108.8239 109.9469 111.0061 108.785 108.6826 109.5514 110.7682 108.9184 111.5675 108.6121 108.8519 108.0388 112.468 111.2211 107.7237 109.4114 107.5815 108.2693 112.7141 110.226 110.0834 109.0157 108.0056 106.5846 125.7477 117.6461 116.6036 111.8264 108.6265 109.7489 109.6707 109.605 107.2495 120.2967 121.4346 118.1381 105.2927 121.9992 132.6749 111.5138 121.8202 126.658 121.4423 119.5904 118.9577 121.4483 119.5879 118.9569 110.5214 121.8222 127.6542 118.7427 120.7326 120.5221 118.6914 120.6646 120.6391 119.1699 119.3026 121.5268 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 32.0733 -84.7529 150.5187 -44.0073 -163.7886 76.0035 -8.4911 108.7022 -123.0158 177.1234 -65.6833 62.5987 -15.7484 99.4305 -132.4452 157.9276 -86.8935 41.2308 1.1215 -179.4889 -172.0278 7.3617 -102.1531 78.4063 69.8347 -109.606 173.8844 -4.2646 0.8015 -177.3475 -174.4884 6.473 -1.0908 179.8706 0.8894 179.871 -0.3584 179.1394 -56.167 -179.7154 65.6423 -168.0115 68.4401 -46.2022 64.527 -59.0214 -173.6637 59.43 -59.6248 178.9953 170.8291 51.7744 -69.6055 -63.0798 177.8655 56.4856 34.7686 151.8803 -85.0627 -81.1751 35.9367 158.9937 155.2928 -87.5955 35.4615 -53.9718 -173.3654 67.4608 54.0286 -65.365 175.4612 176.3154 56.9219 -62.252 -81.7225 41.3974 159.8964 168.1319 -68.7482 49.7508 45.8396 168.9595 -72.5415 136.5846 -101.365 15.9313 -100.9881 21.0622 138.3586 16.4456 138.4959 -104.2077 -62.5404 176.2854 59.3179 174.7291 53.5549 -63.4126 59.2952 -61.879 -178.8465 -68.308 107.459 52.2596 -131.9734 169.751 -14.482 175.092 -3.7626 -0.8125 -179.667 -175.1082 3.924 0.7473 179.7794 -0.2857 -179.7467 177.5791 -1.8819 0.0401 -179.3836 178.9017 -0.522 0.0879 179.2927 -178.9501 0.2546 -178.8564 0.8386 0.5686 -179.7365 178.7936 -0.9009 -0.4114 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0656044066 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.256135 0.000000 8.596866 4.131426 0.000000 7.000000 2.250546 2.271731 0.000000 8.276707 4.576013 2.266285 2.346810 0.000000 9.131778 6.607473 4.126229 4.445140 2.201076 0.000000 6.975072 1.407408 2.809987 1.494352 3.738962 5.873486 0.000000 6.071300 2.318830 3.655396 1.489901 2.922611 4.610088 2.448771 0.000000 5.203391 1.406563 4.445032 2.293824 4.305161 6.057828 2.262503 1.531745 0.000000 6.591607 2.418729 3.011408 2.493881 4.372219 6.324609 1.536237 3.391780 2.978774 0.000000 8.401192 2.359737 3.078863 2.506883 4.352212 6.550866 1.515472 3.617273 3.548701 2.544011 0.000000 6.992120 3.043752 4.539368 2.507550 3.425327 4.917131 3.409135 1.525391 2.494423 4.669889 4.132790 0.000000 5.485898 3.616615 4.170812 2.535099 2.976344 4.009771 3.637027 1.521704 2.494098 4.121728 4.942322 2.514505 0.000000 6.667769 2.915821 4.413289 3.860069 5.884632 7.851690 2.570118 4.562205 3.702270 1.529871 3.152571 5.734785 5.357613 0.000000 7.885394 3.521489 1.215900 1.334437 1.427564 3.561803 2.449975 2.544409 3.574241 3.042668 3.066034 3.389267 3.079905 4.533822 0.000000 6.022047 4.047194 5.386146 4.907587 6.754360 8.506520 3.849514 5.404237 4.449267 2.539431 4.650808 6.724584 5.860576 1.533964 5.512007 0.000000 4.521434 3.983906 5.839910 4.922155 6.739200 8.323738 4.131256 5.006889 3.925949 3.043290 5.268622 6.348890 5.212538 2.508618 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4.204206 4.394277 2.805423 1.088473 4.666795 5.422532 3.497236 2.924174 4.992071 5.694203 4.945570 5.355584 6.101591 6.323680 6.206470 7.014536 7.213794 7.503749 5.229266 4.856263 2.591991 3.757637 1.771307 1.780655 0.000000 7.067387 2.724793 4.613546 2.715598 4.070676 5.851889 3.159982 2.173891 2.711714 4.630553 3.435375 1.091831 3.484398 5.531552 3.662539 6.599020 6.275485 4.012608 5.260932 6.046338 6.573555 5.185612 6.122256 6.650244 6.414076 2.752744 3.776673 5.200266 4.814469 4.100607 2.745467 4.203141 0.000000 6.154257 3.570893 5.526989 3.440692 4.351367 5.613834 4.209315 2.151330 2.776495 5.428397 4.932879 1.093094 2.741900 6.404308 4.366830 7.163386 6.494151 4.226560 5.224811 6.215565 6.482793 5.049644 5.919000 6.202553 5.901441 2.471931 3.644033 6.077224 5.251944 5.594794 4.425415 5.679536 1.774476 0.000000 7.518917 3.931618 4.403607 2.832208 3.024706 4.372041 3.968389 2.181495 3.471227 5.257451 4.443284 1.088685 2.822162 6.477892 3.285936 7.451880 7.081787 2.601596 4.075161 7.086201 7.058903 3.580558 7.064854 7.038587 7.027039 3.676196 4.313502 5.612121 5.230113 5.344447 3.862721 4.906211 1.773555 1.765532 0.000000 6.408825 4.501852 4.415552 3.025616 2.572060 3.094263 4.395546 2.189736 3.468165 5.045052 5.489358 2.715726 1.089551 6.419843 3.242321 6.957896 6.377080 2.866539 2.744560 6.691607 5.860429 3.139261 6.532703 5.669675 6.014907 3.904585 3.670264 5.339304 4.520884 6.389594 5.392088 5.819538 3.757171 2.937660 2.570126 0.000000 5.403491 3.890405 4.087720 2.715103 3.049064 3.897864 3.729308 2.175790 2.834054 3.878945 5.112386 3.481665 1.091491 5.172725 3.106296 5.449173 4.831018 3.975464 3.038172 5.354599 4.174143 4.378839 5.311033 4.105122 4.703509 3.532806 2.522208 4.242283 3.096830 5.864580 5.356376 5.447179 4.321358 3.783396 3.764432 1.780155 0.000000 4.697310 3.989796 5.347998 3.446811 4.028853 4.785168 4.379746 2.132801 2.627270 4.921280 5.676538 2.852871 1.093652 6.020113 4.195403 6.308281 5.408120 4.481687 4.264256 5.491960 4.863726 4.895694 5.069676 4.373690 4.479710 2.754154 2.640825 5.526666 4.243600 6.358204 5.653334 6.258715 3.802133 2.627690 3.304283 1.761551 1.770831 0.000000 7.790444 3.780663 4.559635 4.490548 6.353324 8.308672 3.168531 5.475541 4.788628 2.176621 3.302448 6.505133 6.405898 1.093159 4.944035 2.163516 3.463032 7.451650 7.019407 4.122119 4.447697 8.536225 5.429961 5.687067 6.075385 5.593556 4.610335 2.334297 2.991061 2.843609 4.357050 3.383137 6.190148 7.238949 7.135493 7.208470 6.021045 6.977390 0.000000 6.536089 2.503769 4.948169 4.027090 6.263469 8.286389 2.581964 4.604021 3.573695 2.174242 2.974115 5.502376 5.669005 1.092397 4.914166 2.149874 2.744980 7.228519 7.061578 2.860209 3.927165 8.372004 4.065964 4.886527 4.918562 4.166130 3.520542 2.991588 2.806349 2.413278 3.804557 3.596870 5.122116 6.066825 6.319364 6.580329 5.491360 6.035559 1.752150 0.000000 6.559959 4.638397 6.442527 5.850544 7.821635 9.570609 4.634055 6.361046 5.247506 3.498667 5.253350 7.534418 7.013579 2.159559 6.552918 1.094609 2.144373 8.993147 8.284585 2.773465 3.307665 9.960175 4.124493 4.507624 4.811734 5.817891 4.696004 4.037008 3.639809 4.740050 6.194234 5.611664 7.356136 7.993527 8.353394 7.997544 6.513443 7.277082 2.436046 2.473938 0.000000 6.538795 4.642752 5.442969 5.164473 6.768252 8.305077 4.269197 5.799840 4.995454 2.808225 5.140361 7.168274 6.186655 2.173498 5.615300 1.093942 2.143041 8.055254 7.010980 3.415193 2.628180 8.873522 4.577050 4.021121 4.795549 5.788321 4.282904 3.073506 2.659260 4.967922 6.144937 5.291584 7.197089 7.708241 7.844591 7.087348 5.483549 6.588320 2.515983 3.057614 1.762111 0.000000 9.303473 5.182546 3.603375 3.329721 2.157389 3.320553 4.593243 3.589991 5.029435 5.701095 4.719554 3.133692 4.008527 7.085300 2.855872 8.201640 8.161709 1.076237 3.237856 8.461462 8.106192 2.240706 8.687858 8.340569 8.612728 5.554112 5.709131 5.630538 5.824445 5.781217 4.221207 4.687559 3.475589 3.968429 2.208220 3.430335 4.589289 4.847746 7.489300 7.161720 9.140432 8.381596 0.000000 8.160996 5.678619 3.137763 3.612596 2.141226 2.142650 4.786387 4.104372 5.165444 4.712792 5.724557 5.114860 3.465901 6.202340 2.768776 6.682946 6.637478 3.242277 1.078564 7.521489 6.024051 3.203940 7.827211 6.387256 7.286447 6.066906 4.994581 4.353664 4.253386 6.658478 6.049551 5.492508 5.829410 5.783979 4.845110 3.206441 2.893865 4.426405 6.653998 6.835195 7.758832 6.347484 4.216319 0.000000 4.872737 3.615946 7.007302 5.567493 7.821807 9.621024 4.427507 5.502935 4.033798 4.057068 5.171541 6.375931 6.272191 3.101961 6.683220 2.724347 2.153964 8.753398 8.467812 1.084748 3.387400 9.777883 2.139245 3.872067 3.375552 4.122645 3.687253 5.044026 4.054867 4.658417 5.754761 5.968689 6.134208 6.536964 7.383529 7.333064 6.115720 6.208227 3.906070 2.504460 2.654374 3.765716 8.742941 8.177196 0.000000 4.875300 4.844381 5.813356 5.065178 6.338363 7.435425 4.742603 5.190589 4.480358 3.579723 6.074124 6.678224 5.015575 3.730049 5.579260 2.745321 2.151486 7.607505 6.277614 3.387629 1.084564 8.170098 3.871230 2.142372 3.375084 5.165718 3.450153 4.024531 2.683310 6.204830 6.882462 6.370367 7.038277 6.986594 7.338347 5.929023 4.161728 5.189500 4.500692 4.384253 3.585117 2.385231 8.121309 5.536333 4.289411 0.000000 10.272195 7.387307 5.305714 5.336196 3.241763 2.157970 6.804903 5.308238 6.840797 7.594129 7.236794 5.080899 4.886834 9.105696 4.626818 9.967619 9.775475 2.198244 3.175422 10.228349 9.353638 1.078450 10.272694 9.394081 9.851164 7.329178 7.258261 7.413991 7.413229 8.320145 6.892733 7.107332 5.794288 5.552137 4.099421 3.875032 5.292522 5.592671 9.568954 9.358716 11.005646 9.943039 2.756007 4.193559 10.724931 9.190043 0.000000 2.870804 4.444420 8.189137 6.286562 8.340692 9.837734 5.616988 5.606205 4.124194 5.569721 6.623478 6.294130 6.026400 5.142846 7.527907 4.681286 3.417614 9.106443 8.875760 2.156490 3.869504 9.967411 1.082782 3.405264 2.153921 3.681430 3.749237 6.634994 5.199491 6.365448 6.934997 7.548237 6.278121 6.038476 7.354496 7.074758 6.045672 5.535442 6.121222 4.601121 4.857087 5.533132 9.133276 8.667198 2.470584 4.953981 10.800697 0.000000 2.873150 5.492069 7.191944 5.844818 6.964606 7.707600 5.869037 5.297961 4.561696 5.232244 7.351391 6.599156 4.699665 5.546407 6.564949 4.695395 3.417591 8.007571 6.812140 3.870082 2.159013 8.391062 3.406424 1.082696 2.152512 4.821525 3.514938 5.896538 4.216537 7.573511 7.897477 7.870647 7.164409 6.521506 7.307369 5.601075 4.051546 4.357242 6.519013 5.844415 5.425191 4.703961 8.537592 6.230841 4.954727 2.472984 9.273380 4.298004 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3202777 0.1343938 0.1136625 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= 724 723 723 724 724 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 2468.5312207788 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 -0.0655758603 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2480.7196156134 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 -0.0672850649 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2476.8346489520 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 -0.0667884975 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2465.6729764390 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 -0.0656159367 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2483.1095233344 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 -0.0670327403 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2472.4594915670 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 -0.0662149538 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2479.2970452391 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 -0.0667931261 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2478.4644192465 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 -0.0667553636 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2478.9306172744 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 -0.0668386771 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2478.0995619165 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 -0.0667684811 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2477.5902140007 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 -0.0667258350 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2477.5354415749 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 -0.0667150183 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2477.9220137112 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 -0.0667415997 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2477.9357254555 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 -0.0667408261 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2477.8206986846 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 -0.0667302898 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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= 1.25D-06 NBF= 702 NBsUse= 702 1.00D-06 EigRej= -1.00D+00 NBFU= 702 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= 723 723 723 723 723 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.04730166072 -1513.31980187996 -0.272500219243 -1513.69627415382 -0.376472273857 -1513.39275752450 0.303516629322 -1513.74206543496 -0.349307910464 -1513.76853125473 -0.026465819766 -1513.76885420891 -0.000322954186 -1513.76886156195 -0.000007353034 -1513.76886353770 -0.000001975751 -1513.76886365187 -0.000000114177 -1513.76886366225 -0.000000010374 -1513.76886366329 -0.000000001046 -1513.76886366347 -0.000000000179 -1513.76886366356 -0.000000000083 -1513.76886366347 0.000000000087 -1513.76886366351 -0.000000000044 -1513.76886366 16 1.508750978791e+03 -8.502648238503e+03 3.000959252160e+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. 1.43096676e+00 8.44870671e-01 1.62570013e+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 -0.008123114 -0.005117899 -0.012044284 0.005576813 0.014050005 -0.006311948 0.003801302 0.005096701 0.019965719 0.002198439 -0.003541477 0.003117223 0.000093975 0.001718932 -0.000355902 -0.006009651 -0.014367202 0.000965247 0.003539198 0.003151960 0.011020053 -0.003959547 -0.002528433 -0.006996045 -0.012255408 -0.002325645 -0.009447176 -0.003794970 -0.002593282 0.003354491 0.005402366 0.001704175 0.001528427 0.004770013 -0.002080546 -0.003639110 -0.005042351 -0.004184944 -0.000436971 0.003200896 0.003282793 0.000979551 -0.001819108 0.000805186 -0.010812859 -0.001443690 0.002123078 0.003226345 -0.000383486 0.001433514 0.001977705 0.009515429 0.000359162 -0.005402815 -0.012235158 0.006002419 0.009676683 0.002391567 0.004063122 -0.000754409 -0.000709679 -0.002449583 0.004028291 0.008845813 -0.007666543 -0.007054260 0.000886683 0.003084740 -0.004173140 -0.002870444 -0.004017562 0.001718110 0.004497765 0.002504914 0.006024575 0.001223177 0.000248604 0.000413105 0.001745898 0.000045018 0.001052829 0.001233801 -0.000996249 -0.000025282 0.001738412 0.000021017 -0.001264055 -0.001835320 0.001085631 -0.000768471 -0.000555803 -0.001210774 -0.001880802 -0.001057134 -0.001769977 0.001354443 0.000490377 0.001756414 0.001119493 -0.001748538 0.000496562 -0.001176568 -0.000187359 -0.000497193 0.001030404 0.001753778 -0.000705613 0.000648797 0.000499043 0.000827490 0.001595729 -0.000256918 0.001269590 -0.001675186 0.001112530 0.000199400 0.000907897 0.000160340 -0.000897243 -0.001232243 -0.000146002 0.001621851 -0.000395988 -0.000343811 -0.001024144 0.000821202 -0.000671596 0.000761400 0.000200833 0.000247349 0.001120191 -0.000080988 0.000957646 0.000621657 0.000226577 0.000386230 -0.000355205 0.000952896 0.000284858 -0.000383120 -0.000255031 -0.000324516 0.000105504 -0.001193880 -0.000780095 -0.000848399 -0.000529210 0.019965719 0.004374703 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1513.77310406654 -1513.77311092964 -0.000006863099 -1513.77311096663 -0.000000036989 -1513.77311100561 -0.000000038978 -1513.77311100701 -0.000000001403 -1513.77311100722 -0.000000000212 -1513.77311100730 -0.000000000082 -1513.77311100739 -0.000000000090 -1513.77311101 8 1.508093150619e+03 -8.499362573413e+03 2.999731212562e+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) PT267278.400S Thu Dec 2 17:54:03 2021 1.62148954e+00 5.70522241e-01 1.41763027e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1513.773111 9.597E-9 3.984E-6 4.1777851,-8.6739573,4.4961721,5.3695783,-16.0595168,14.54668 C01 [X(C19H24Cl1N3O2)] 0.0075716 1.960043 -1.0595158 -0.000006261 -0.000004705 -0.000002434 0.000005493 -0.000009398 0.000009590 0.000001824 -0.000000398 0.000001867 0.000004855 0.000012887 0.000006222 0.000001888 -0.000001943 0.000003317 -0.000000577 0.000002458 -0.000009519 -0.000004839 -0.000002323 -0.000020739 -0.000006846 -0.000001645 -0.000012202 0.000002772 -0.000000511 -0.000001161 -0.000000897 0.000001496 0.000005473 0.000000158 0.000002637 -0.000000741 -0.000004715 0.000004706 0.000006213 0.000002967 0.000000272 0.000001053 -0.000003822 0.000000672 0.000000875 0.000005449 -0.000002423 -0.000006254 0.000002833 -0.000002162 -0.000001875 0.000000710 -0.000001520 0.000003322 0.000001996 0.000005094 -0.000007361 0.000002042 0.000004653 0.000007315 -0.000002586 0.000001782 0.000003236 0.000000433 -0.000003887 0.000002442 0.000008903 -0.000004331 0.000005110 -0.000005086 -0.000002564 -0.000001855 -0.000003611 -0.000002416 0.000001855 0.000002742 0.000002976 0.000011378 -0.000005455 0.000000739 0.000000308 0.000000865 -0.000003790 -0.000000317 0.000001470 0.000000446 -0.000000969 -0.000001734 -0.000000245 0.000003802 -0.000001205 0.000002149 -0.000003110 0.000002652 0.000002097 -0.000002840 0.000000409 0.000001895 -0.000002846 0.000000406 0.000000619 -0.000003773 -0.000001320 0.000001217 -0.000001982 -0.000000899 -0.000000055 -0.000003192 -0.000000411 0.000000055 0.000000715 -0.000000668 -0.000000842 0.000000571 -0.000001612 -0.000000145 0.000000004 -0.000000898 0.000000450 -0.000000127 -0.000000184 0.000000857 -0.000000019 0.000000088 0.000000918 0.000001486 -0.000000291 -0.000000125 0.000001989 0.000000035 -0.000000368 -0.000002114 0.000003000 -0.000000217 0.000000165 -0.000002187 -0.000000912 0.000000729 0.000000507 -0.000001562 0.000002469 0.000003966 0.000001686 -0.000002045 -0.000002973 -0.000001240 0.000002180 0.000000613 -0.000003033 0.000003790 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-DEPAZ22 PAULAPLA Optimization oxpoconazole CONF50 water 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 CONF50 water 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/water/CONF50/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 1.7706 1.4279 1.4279 1.23 1.5128 1.5108 1.336 1.4469 1.3845 1.3665 1.3162 1.3851 1.5406 1.5195 1.536 1.5321 1.5281 1.0884 1.0934 1.5418 1.089 1.0915 1.0916 1.0913 1.0885 1.0918 1.0931 1.0887 1.0896 1.0915 1.0937 1.5445 1.0932 1.0924 1.5119 1.0946 1.0939 1.4008 1.3982 1.3668 1.0762 1.0786 1.392 1.0847 1.3956 1.0846 1.0785 1.3916 1.0828 1.3887 1.0827 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 24 107.4034 110.158 119.9012 129.6496 128.0102 124.384 107.2247 105.437 102.0609 110.4259 107.1421 109.9166 112.5523 114.0345 98.686 110.8269 114.9024 109.8398 109.8303 111.9422 104.2923 108.3675 111.0563 112.2721 111.3228 109.415 113.4847 108.632 107.1676 110.6698 110.1372 106.4509 108.8239 109.9469 111.0061 108.785 108.6826 109.5514 110.7682 108.9184 111.5675 108.6121 108.8519 108.0388 112.468 111.2211 107.7237 109.4114 107.5815 108.2693 112.7141 110.226 110.0834 109.0157 108.0056 106.5846 125.7477 117.6461 116.6036 111.8264 108.6265 109.7489 109.6707 109.605 107.2495 120.2967 121.4346 118.1381 105.2927 121.9992 132.6749 111.5138 121.8202 126.658 121.4423 119.5904 118.9577 121.4483 119.5879 118.9569 110.5214 121.8222 127.6542 118.7427 120.7326 120.5221 118.6914 120.6646 120.6391 119.1699 119.3026 121.5268 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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-62.5404 176.2854 59.3179 174.7291 53.5549 -63.4126 59.2952 -61.879 -178.8465 -68.308 107.459 52.2596 -131.9734 169.751 -14.482 175.092 -3.7626 -0.8125 -179.667 -175.1082 3.924 0.7473 179.7794 -0.2857 -179.7467 177.5791 -1.8819 0.0401 -179.3836 178.9017 -0.522 0.0879 179.2927 -178.9501 0.2546 -178.8564 0.8386 0.5686 -179.7365 178.7936 -0.9009 -0.4114 179.8941 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00129 0.00186 0.00247 0.00330 0.00393 0.00429 0.00486 0.00548 0.00637 0.01010 0.01126 0.01367 0.01413 0.01665 0.01713 0.01802 0.01982 0.02128 0.02237 0.02277 0.02593 0.02629 0.02640 0.02872 0.02924 0.03721 0.03761 0.03852 0.03951 0.04237 0.04274 0.04370 0.04431 0.04459 0.04487 0.04600 0.04632 0.04688 0.04762 0.04936 0.05325 0.05462 0.06047 0.06118 0.06577 0.06680 0.07079 0.07368 0.07587 0.07758 0.09191 0.09320 0.09876 0.10109 0.10651 0.11079 0.11184 0.11450 0.11826 0.11853 0.11875 0.12098 0.12363 0.12389 0.12399 0.12560 0.13155 0.13781 0.14382 0.14388 0.14525 0.14991 0.15086 0.15208 0.15579 0.16653 0.17938 0.17976 0.18970 0.19107 0.19263 0.20015 0.20355 0.21192 0.22394 0.22778 0.23207 0.23604 0.23874 0.24603 0.24827 0.24926 0.26284 0.27019 0.27754 0.28311 0.28766 0.29445 0.29743 0.30881 0.31527 0.32589 0.32754 0.32957 0.33272 0.33386 0.33500 0.33599 0.33676 0.33818 0.33877 0.33936 0.33951 0.34223 0.34489 0.34602 0.34714 0.34939 0.35025 0.35079 0.35453 0.35630 0.35701 0.36000 0.36138 0.37126 0.37355 0.37759 0.40272 0.40823 0.41659 0.43001 0.45964 0.46056 0.46208 0.48950 0.50264 0.51812 0.56815 0.74823 0.78744 Angle between quadratic step and forces= 74.82 degrees. 1 2 0.00019144 0.00000001 0.00000001 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 3.34602 2.69843 2.69840 2.32439 2.85876 2.85504 2.52469 2.73420 2.61634 2.58232 2.48733 2.61746 2.91132 2.87138 2.90263 2.89528 2.88777 2.05674 2.06619 2.91365 2.05797 2.06270 2.06280 2.06225 2.05692 2.06326 2.06565 2.05732 2.05895 2.06262 2.06670 2.91872 2.06577 2.06433 2.85716 2.06851 2.06725 2.64712 2.64229 2.58294 2.03379 2.03819 2.63044 2.04988 2.63737 2.04953 2.03798 2.62969 2.04616 2.62431 2.04600 1.87454 1.92262 2.09267 2.26281 2.23420 2.17091 1.87142 1.84022 1.78130 1.92730 1.86998 1.91841 1.96441 1.99028 1.72240 1.93429 2.00543 1.91707 1.91690 1.95376 1.82024 1.89137 1.93830 1.95952 1.94295 1.90965 1.98068 1.89599 1.87043 1.93155 1.92226 1.85792 1.89934 1.91894 1.93742 1.89866 1.89687 1.91203 1.93327 1.90098 1.94722 1.89564 1.89982 1.88563 1.96294 1.94117 1.88013 1.90959 1.87765 1.88966 1.96723 1.92381 1.92132 1.90268 1.88505 1.86025 2.19471 2.05331 2.03512 1.95174 1.89589 1.91548 1.91411 1.91297 1.87186 2.09957 2.11943 2.06190 1.83770 2.12929 2.31561 1.94628 2.12616 2.21060 2.11957 2.08725 2.07620 2.11967 2.08720 2.07619 1.92896 2.12620 2.22799 2.07245 2.10718 2.10351 2.07156 2.10600 2.10555 2.07991 2.08222 2.12104 0.55979 -1.47922 2.62705 -0.76807 -2.85865 1.32651 -0.14820 1.89721 -2.14703 3.09139 -1.14639 1.09255 -0.27486 1.73539 -2.31160 2.75636 -1.51658 0.71961 0.01957 -3.13267 -3.00245 0.12849 -1.78291 1.36845 1.21884 -1.91299 3.03486 -0.07443 0.01399 -3.09530 -3.04540 0.11298 -0.01904 3.13934 0.01552 3.13934 -0.00626 3.12657 -0.98030 -3.13663 1.14567 -2.93235 1.19450 -0.80638 1.12621 -1.03012 -3.03100 1.03725 -1.04065 3.12406 2.98153 0.90363 -1.21484 -1.10095 3.10434 0.98586 0.60683 2.65081 -1.48462 -1.41677 0.62721 2.77496 2.71037 -1.52883 0.61892 -0.94199 -3.02580 1.17741 0.94298 -1.14083 3.06238 3.07728 0.99347 -1.08650 -1.42633 0.72252 2.79072 2.93445 -1.19988 0.86832 0.80005 2.94890 -1.26609 2.38385 -1.76915 0.27805 -1.76257 0.36761 2.41481 0.28703 2.41721 -1.81877 -1.09154 3.07676 1.03529 3.04960 0.93471 -1.10676 1.03490 -1.07999 -3.12146 -1.19220 1.87551 0.91210 -2.30337 2.96271 -0.25276 3.05593 -0.06567 -0.01418 -3.13578 -3.05621 0.06849 0.01304 3.13774 -0.00499 -3.13717 3.09934 -0.03285 0.00070 -3.13084 3.12242 -0.00911 0.00153 3.12925 -3.12327 0.00444 -3.12163 0.01464 0.00992 -3.13699 3.12054 -0.01572 -0.00718 3.13974 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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0.00002 0.00000 0.00003 -0.00004 -0.00001 0.00000 -0.00003 0.00004 -0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00000 -0.00000 -0.00002 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00003 -0.00001 0.00000 -0.00003 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00004 -0.00002 -0.00007 -0.00006 -0.00000 0.00005 -0.00000 -0.00008 -0.00003 -0.00008 -0.00000 0.00001 0.00001 0.00009 0.00010 0.00010 -0.00001 -0.00006 -0.00011 -0.00015 0.00012 0.00017 0.00012 0.00016 -0.00004 -0.00003 -0.00003 -0.00002 -0.00000 0.00003 -0.00001 0.00002 0.00005 0.00001 -0.00007 -0.00001 -0.00003 -0.00001 0.00000 -0.00007 -0.00004 -0.00003 -0.00005 -0.00003 -0.00002 -0.00021 -0.00020 -0.00021 -0.00019 -0.00018 -0.00020 -0.00022 -0.00021 -0.00023 -0.00000 0.00004 0.00002 0.00003 0.00006 0.00004 -0.00000 0.00004 0.00002 0.00017 0.00016 0.00018 0.00014 0.00014 0.00016 0.00016 0.00016 0.00018 0.00006 0.00008 0.00006 0.00009 0.00010 0.00008 0.00005 0.00006 0.00004 -0.00018 -0.00019 -0.00020 -0.00022 -0.00024 -0.00025 -0.00024 -0.00025 -0.00026 0.00000 0.00001 0.00002 0.00001 0.00001 0.00003 0.00003 0.00003 0.00005 -0.00015 -0.00013 -0.00016 -0.00014 -0.00017 -0.00015 0.00002 0.00003 0.00000 0.00001 -0.00003 -0.00002 -0.00001 0.00001 0.00007 0.00000 0.00006 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00004 -0.00000 -0.00001 -0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00004 3.34606 2.69837 2.69839 2.32439 2.85872 2.85510 2.52469 2.73420 2.61634 2.58232 2.48734 2.61746 2.91136 2.87141 2.90262 2.89526 2.88776 2.05674 2.06619 2.91366 2.05797 2.06270 2.06280 2.06226 2.05691 2.06326 2.06565 2.05732 2.05895 2.06262 2.06671 2.91871 2.06577 2.06433 2.85715 2.06852 2.06725 2.64712 2.64229 2.58294 2.03379 2.03819 2.63045 2.04988 2.63737 2.04953 2.03798 2.62968 2.04616 2.62431 2.04600 1.87455 1.92261 2.09269 2.26281 2.23419 2.17091 1.87143 1.84023 1.78131 1.92734 1.86997 1.91840 1.96443 1.99023 1.72237 1.93427 2.00544 1.91710 1.91690 1.95377 1.82024 1.89139 1.93830 1.95955 1.94291 1.90964 1.98068 1.89595 1.87047 1.93155 1.92226 1.85791 1.89931 1.91897 1.93743 1.89864 1.89688 1.91203 1.93330 1.90099 1.94722 1.89562 1.89982 1.88562 1.96295 1.94118 1.88012 1.90959 1.87765 1.88964 1.96727 1.92380 1.92132 1.90266 1.88505 1.86025 2.19471 2.05330 2.03513 1.95176 1.89587 1.91549 1.91411 1.91297 1.87185 2.09957 2.11944 2.06190 1.83770 2.12930 2.31561 1.94627 2.12617 2.21060 2.11957 2.08724 2.07620 2.11967 2.08720 2.07619 1.92896 2.12621 2.22798 2.07244 2.10718 2.10352 2.07155 2.10600 2.10556 2.07990 2.08221 2.12106 0.55980 -1.47923 2.62708 -0.76809 -2.85872 1.32645 -0.14820 1.89726 -2.14704 3.09130 -1.14642 1.09247 -0.27486 1.73540 -2.31159 2.75645 -1.51647 0.71972 0.01956 -3.13273 -3.00256 0.12833 -1.78278 1.36861 1.21896 -1.91283 3.03481 -0.07446 0.01395 -3.09532 -3.04540 0.11301 -0.01905 3.13936 0.01557 3.13936 -0.00633 3.12656 -0.98033 -3.13663 1.14568 -2.93242 1.19446 -0.80641 1.12616 -1.03014 -3.03102 1.03704 -1.04085 3.12385 2.98134 0.90345 -1.21504 -1.10117 3.10413 0.98563 0.60683 2.65085 -1.48461 -1.41675 0.62728 2.77501 2.71037 -1.52879 0.61894 -0.94182 -3.02563 1.17759 0.94312 -1.14069 3.06254 3.07745 0.99364 -1.08632 -1.42626 0.72260 2.79078 2.93454 -1.19978 0.86840 0.80010 2.94896 -1.26604 2.38367 -1.76935 0.27785 -1.76280 0.36737 2.41457 0.28679 2.41696 -1.81903 -1.09153 3.07677 1.03532 3.04961 0.93472 -1.10673 1.03493 -1.07996 -3.12141 -1.19235 1.87539 0.91194 -2.30351 2.96254 -0.25291 3.05596 -0.06563 -0.01418 -3.13577 -3.05625 0.06847 0.01303 3.13775 -0.00492 -3.13717 3.09940 -0.03286 0.00071 -3.13083 3.12242 -0.00911 0.00154 3.12923 -3.12328 0.00440 -3.12164 0.01462 0.00992 -3.13701 3.12053 -0.01572 -0.00715 3.13978 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.000860 0.000191 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.733125e-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 1.7706 1.4279 1.4279 1.23 1.5128 1.5108 1.336 1.4469 1.3845 1.3665 1.3162 1.3851 1.5406 1.5195 1.536 1.5321 1.5281 1.0884 1.0934 1.5418 1.089 1.0915 1.0916 1.0913 1.0885 1.0918 1.0931 1.0887 1.0896 1.0915 1.0937 1.5445 1.0932 1.0924 1.5119 1.0946 1.0939 1.4008 1.3982 1.3668 1.0762 1.0786 1.392 1.0847 1.3956 1.0846 1.0785 1.3916 1.0828 1.3887 1.0827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 107.4034 110.158 119.9012 129.6496 128.0102 124.384 107.2247 105.437 102.0609 110.4259 107.1421 109.9166 112.5523 114.0345 98.686 110.8269 114.9024 109.8398 109.8303 111.9422 104.2923 108.3675 111.0563 112.2721 111.3228 109.415 113.4847 108.632 107.1676 110.6698 110.1372 106.4509 108.8239 109.9469 111.0061 108.785 108.6826 109.5514 110.7682 108.9184 111.5675 108.6121 108.8519 108.0388 112.468 111.2211 107.7237 109.4114 107.5815 108.2693 112.7141 110.226 110.0834 109.0157 108.0056 106.5846 125.7477 117.6461 116.6036 111.8264 108.6265 109.7489 109.6707 109.605 107.2495 120.2967 121.4346 118.1381 105.2927 121.9992 132.6749 111.5138 121.8202 126.658 121.4423 119.5904 118.9577 121.4483 119.5879 118.9569 110.5214 121.8222 127.6542 118.7427 120.7326 120.5221 118.6914 120.6646 120.6391 119.1699 119.3026 121.5268 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 32.0733 -84.7529 150.5187 -44.0073 -163.7886 76.0035 -8.4911 108.7022 -123.0158 177.1234 -65.6833 62.5987 -15.7484 99.4305 -132.4452 157.9276 -86.8935 41.2308 1.1215 -179.4889 -172.0278 7.3617 -102.1531 78.4063 69.8347 -109.606 173.8844 -4.2646 0.8015 -177.3475 -174.4884 6.473 -1.0908 179.8706 0.8894 179.871 -0.3584 179.1394 -56.167 -179.7154 65.6423 -168.0115 68.4401 -46.2022 64.527 -59.0214 -173.6637 59.43 -59.6248 178.9953 170.8291 51.7744 -69.6055 -63.0798 177.8655 56.4856 34.7686 151.8803 -85.0627 -81.1751 35.9367 158.9937 155.2928 -87.5955 35.4615 -53.9718 -173.3654 67.4608 54.0286 -65.365 175.4612 176.3154 56.9219 -62.252 -81.7225 41.3974 159.8964 168.1319 -68.7482 49.7508 45.8396 168.9595 -72.5415 136.5846 -101.365 15.9313 -100.9881 21.0622 138.3586 16.4456 138.4959 -104.2077 -62.5404 176.2854 59.3179 174.7291 53.5549 -63.4126 59.2952 -61.879 -178.8465 -68.308 107.459 52.2596 -131.9734 169.751 -14.482 175.092 -3.7626 -0.8125 -179.667 -175.1082 3.924 0.7473 179.7794 -0.2857 -179.7467 177.5791 -1.8819 0.0401 -179.3836 178.9017 -0.522 0.0879 179.2927 -178.9501 0.2546 -178.8564 0.8386 0.5686 -179.7365 178.7936 -0.9009 -0.4114 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2477.8206986846 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 -0.0667302898 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.789626 0.000000 8.746190 4.169284 0.000000 6.834614 2.286988 2.284284 0.000000 8.286740 4.634816 2.293024 2.368473 0.000000 9.189334 6.640465 4.192871 4.455453 2.217892 0.000000 6.752025 1.427949 2.826229 1.512789 3.779354 5.899431 0.000000 5.825367 2.341200 3.709728 1.510823 2.955070 4.622915 2.479187 0.000000 4.784315 1.427929 4.505816 2.311455 4.325931 6.031068 2.301682 1.536007 0.000000 6.626421 2.438854 3.057123 2.499967 4.382708 6.296333 1.540602 3.459997 3.050602 0.000000 8.092132 2.372099 3.057836 2.522003 4.404319 6.619573 1.519471 3.604720 3.565469 2.566921 0.000000 6.632104 3.029972 4.501270 2.505190 3.491497 5.044472 3.372559 1.532118 2.510800 4.680145 4.003895 0.000000 5.493918 3.659039 4.297966 2.561662 2.963307 3.926334 3.708593 1.528142 2.507403 4.264791 4.972023 2.536208 0.000000 6.720180 2.953582 4.435803 3.884385 5.908124 7.836345 2.577576 4.657255 3.822360 1.541838 3.151507 5.761513 5.540011 0.000000 7.898343 3.557845 1.230013 1.336010 1.446877 3.597960 2.467492 2.577489 3.604734 3.060606 3.072589 3.377270 3.142527 4.553631 0.000000 6.070642 3.925650 5.530079 4.897871 6.795850 8.496558 3.811227 5.415719 4.405641 2.569414 4.644936 6.675732 5.991373 1.544522 5.574776 0.000000 4.562432 3.699660 6.001852 4.858830 6.780521 8.338884 4.008514 4.944539 3.746122 3.074517 5.143656 6.215665 5.328655 2.531401 5.737506 1.511946 0.000000 9.024643 5.337096 3.334010 3.238840 1.384506 2.261433 4.655746 3.507726 5.010868 5.534176 5.041472 3.442546 3.561173 7.013090 2.545087 7.994074 7.918981 0.000000 8.440025 5.601239 3.064664 3.396712 1.366507 1.316238 4.757434 3.802803 5.093060 5.021323 5.558004 4.530300 3.264408 6.558546 2.488765 7.215015 7.137821 2.214651 0.000000 4.025230 3.560779 6.746609 5.249632 7.368183 9.011201 4.324335 5.068518 3.624827 3.828610 5.345505 6.100545 5.608417 3.168087 6.339178 2.526877 1.400796 8.354883 7.876385 0.000000 4.027480 4.299787 6.077319 4.955553 6.520549 7.766594 4.506307 4.879605 3.906484 3.550956 5.851734 6.278041 4.848327 3.525911 5.709122 2.538921 1.398238 7.700208 6.629210 2.400977 0.000000 9.527995 6.496250 4.301925 4.366850 2.187081 1.385099 5.839451 4.461271 5.980061 6.552002 6.347253 4.460940 4.068517 8.074004 3.602118 8.918392 8.765507 1.366833 2.149776 9.274511 8.357457 0.000000 2.733771 4.048121 7.458238 5.686111 7.681725 9.143469 5.038993 5.128607 3.676500 4.780220 6.177282 6.047299 5.453918 4.415545 6.850748 3.814957 2.435993 8.563424 8.126941 1.391970 2.786732 9.387257 0.000000 2.733241 4.719985 6.855308 5.415413 6.866170 7.907572 5.200499 4.941653 3.958835 4.561869 6.627678 6.229468 4.660864 4.684898 6.268683 3.826124 2.437028 7.921042 6.913417 2.787397 1.395636 8.474126 2.426115 0.000000 1.770635 4.584638 7.486292 5.743350 7.426624 8.600805 5.416707 5.049020 3.826907 5.069081 6.750965 6.098869 4.971719 5.023856 6.797802 4.301212 2.791968 8.337638 7.657636 2.395203 2.395274 8.984717 1.391572 1.388724 0.000000 4.377000 2.050122 5.514367 3.261317 5.142488 6.728215 3.233836 2.193423 1.088381 4.051580 4.298531 2.614267 3.007499 4.608548 4.558456 5.091174 4.244603 5.635193 5.918337 3.775911 4.435605 6.568111 3.502167 4.212486 3.729567 0.000000 4.128817 2.087188 4.713453 2.771148 4.623308 6.154834 2.697800 2.185446 1.093383 2.862577 4.139617 3.446030 2.594413 3.565395 3.908351 3.792098 2.936823 5.508645 5.141739 3.029225 2.867738 6.343197 3.069141 2.909784 2.989148 1.780787 0.000000 7.561556 3.363728 2.442387 2.790656 4.178229 6.025062 2.152093 4.031792 3.952846 1.089033 2.793482 5.220506 4.721080 2.179140 2.850803 3.159936 3.915843 5.393041 4.726529 4.825096 4.253986 6.356499 5.809339 5.342882 6.008918 4.999904 3.785493 0.000000 5.838250 2.702245 3.419459 2.590907 4.275224 5.950629 2.134857 3.212296 2.778699 1.091532 3.471148 4.634116 3.663967 2.174280 3.184022 2.568978 2.632793 5.500313 4.686279 3.541567 2.713454 6.363500 4.302974 3.647630 4.323161 3.790725 2.252235 1.746628 0.000000 8.174894 2.598307 4.002346 3.446911 5.462974 7.671741 2.137920 4.375237 3.981907 2.824292 1.091586 4.776148 5.762939 2.827645 4.099402 4.337270 4.960628 6.125436 6.573753 5.034682 5.893989 7.429985 5.989711 6.738422 6.757071 4.598348 4.482820 3.174845 3.811487 0.000000 8.368253 2.616666 3.500540 2.709468 4.409496 6.601209 2.152000 3.536082 3.690894 3.501906 1.091296 3.498722 4.996059 4.139434 3.295767 5.592320 5.920100 4.750887 5.692740 5.950042 6.585248 6.108448 6.615007 7.200203 7.192054 4.241401 4.490588 3.774856 4.272547 1.774737 0.000000 8.900478 3.331433 2.496732 2.862574 4.263127 6.425107 2.163170 4.204206 4.394277 2.805423 1.088473 4.666795 5.422532 3.497236 2.924174 4.992071 5.694203 4.945570 5.355584 6.101591 6.323680 6.206470 7.014536 7.213794 7.503749 5.229266 4.856263 2.591991 3.757637 1.771307 1.780655 0.000000 7.067387 2.724793 4.613546 2.715598 4.070676 5.851889 3.159982 2.173891 2.711714 4.630553 3.435375 1.091831 3.484398 5.531552 3.662539 6.599020 6.275485 4.012608 5.260932 6.046338 6.573555 5.185612 6.122256 6.650244 6.414076 2.752744 3.776673 5.200266 4.814469 4.100607 2.745467 4.203141 0.000000 6.154257 3.570893 5.526989 3.440692 4.351367 5.613834 4.209315 2.151330 2.776495 5.428397 4.932879 1.093094 2.741900 6.404308 4.366830 7.163386 6.494151 4.226560 5.224811 6.215565 6.482793 5.049644 5.919000 6.202553 5.901441 2.471931 3.644033 6.077224 5.251944 5.594794 4.425415 5.679536 1.774476 0.000000 7.518917 3.931618 4.403607 2.832208 3.024706 4.372041 3.968389 2.181495 3.471227 5.257451 4.443284 1.088685 2.822162 6.477892 3.285936 7.451880 7.081787 2.601596 4.075161 7.086201 7.058903 3.580558 7.064854 7.038587 7.027039 3.676196 4.313502 5.612121 5.230113 5.344447 3.862721 4.906211 1.773555 1.765532 0.000000 6.408825 4.501852 4.415552 3.025616 2.572060 3.094263 4.395546 2.189736 3.468165 5.045052 5.489358 2.715726 1.089551 6.419843 3.242321 6.957896 6.377080 2.866539 2.744560 6.691607 5.860429 3.139261 6.532703 5.669675 6.014907 3.904585 3.670264 5.339304 4.520884 6.389594 5.392088 5.819538 3.757171 2.937660 2.570126 0.000000 5.403491 3.890405 4.087720 2.715103 3.049064 3.897864 3.729308 2.175790 2.834054 3.878945 5.112386 3.481665 1.091491 5.172725 3.106296 5.449173 4.831018 3.975464 3.038172 5.354599 4.174143 4.378839 5.311033 4.105122 4.703509 3.532806 2.522208 4.242283 3.096830 5.864580 5.356376 5.447179 4.321358 3.783396 3.764432 1.780155 0.000000 4.697310 3.989796 5.347998 3.446811 4.028853 4.785168 4.379746 2.132801 2.627270 4.921280 5.676538 2.852871 1.093652 6.020113 4.195403 6.308281 5.408120 4.481687 4.264256 5.491960 4.863726 4.895694 5.069676 4.373690 4.479710 2.754154 2.640825 5.526666 4.243600 6.358204 5.653334 6.258715 3.802133 2.627690 3.304283 1.761551 1.770831 0.000000 7.790444 3.780663 4.559635 4.490548 6.353324 8.308672 3.168531 5.475541 4.788628 2.176621 3.302448 6.505133 6.405898 1.093159 4.944035 2.163516 3.463032 7.451650 7.019407 4.122119 4.447697 8.536225 5.429961 5.687067 6.075385 5.593556 4.610335 2.334297 2.991061 2.843609 4.357050 3.383137 6.190148 7.238949 7.135493 7.208470 6.021045 6.977390 0.000000 6.536089 2.503769 4.948169 4.027090 6.263469 8.286389 2.581964 4.604021 3.573695 2.174242 2.974115 5.502376 5.669005 1.092397 4.914166 2.149874 2.744980 7.228519 7.061578 2.860209 3.927165 8.372004 4.065964 4.886527 4.918562 4.166130 3.520542 2.991588 2.806349 2.413278 3.804557 3.596870 5.122116 6.066825 6.319364 6.580329 5.491360 6.035559 1.752150 0.000000 6.559959 4.638397 6.442527 5.850544 7.821635 9.570609 4.634055 6.361046 5.247506 3.498667 5.253350 7.534418 7.013579 2.159559 6.552918 1.094609 2.144373 8.993147 8.284585 2.773465 3.307665 9.960175 4.124493 4.507624 4.811734 5.817891 4.696004 4.037008 3.639809 4.740050 6.194234 5.611664 7.356136 7.993527 8.353394 7.997544 6.513443 7.277082 2.436046 2.473938 0.000000 6.538795 4.642752 5.442969 5.164473 6.768252 8.305077 4.269197 5.799840 4.995454 2.808225 5.140361 7.168274 6.186655 2.173498 5.615300 1.093942 2.143041 8.055254 7.010980 3.415193 2.628180 8.873522 4.577050 4.021121 4.795549 5.788321 4.282904 3.073506 2.659260 4.967922 6.144937 5.291584 7.197089 7.708241 7.844591 7.087348 5.483549 6.588320 2.515983 3.057614 1.762111 0.000000 9.303473 5.182546 3.603375 3.329721 2.157389 3.320553 4.593243 3.589991 5.029435 5.701095 4.719554 3.133692 4.008527 7.085300 2.855872 8.201640 8.161709 1.076237 3.237856 8.461462 8.106192 2.240706 8.687858 8.340569 8.612728 5.554112 5.709131 5.630538 5.824445 5.781217 4.221207 4.687559 3.475589 3.968429 2.208220 3.430335 4.589289 4.847746 7.489300 7.161720 9.140432 8.381596 0.000000 8.160996 5.678619 3.137763 3.612596 2.141226 2.142650 4.786387 4.104372 5.165444 4.712792 5.724557 5.114860 3.465901 6.202340 2.768776 6.682946 6.637478 3.242277 1.078564 7.521489 6.024051 3.203940 7.827211 6.387256 7.286447 6.066906 4.994581 4.353664 4.253386 6.658478 6.049551 5.492508 5.829410 5.783979 4.845110 3.206441 2.893865 4.426405 6.653998 6.835195 7.758832 6.347484 4.216319 0.000000 4.872737 3.615946 7.007302 5.567493 7.821807 9.621024 4.427507 5.502935 4.033798 4.057068 5.171541 6.375931 6.272191 3.101961 6.683220 2.724347 2.153964 8.753398 8.467812 1.084748 3.387400 9.777883 2.139245 3.872067 3.375552 4.122645 3.687253 5.044026 4.054867 4.658417 5.754761 5.968689 6.134208 6.536964 7.383529 7.333064 6.115720 6.208227 3.906070 2.504460 2.654374 3.765716 8.742941 8.177196 0.000000 4.875300 4.844381 5.813356 5.065178 6.338363 7.435425 4.742603 5.190589 4.480358 3.579723 6.074124 6.678224 5.015575 3.730049 5.579260 2.745321 2.151486 7.607505 6.277614 3.387629 1.084564 8.170098 3.871230 2.142372 3.375084 5.165718 3.450153 4.024531 2.683310 6.204830 6.882462 6.370367 7.038277 6.986594 7.338347 5.929023 4.161728 5.189500 4.500692 4.384253 3.585117 2.385231 8.121309 5.536333 4.289411 0.000000 10.272195 7.387307 5.305714 5.336196 3.241763 2.157970 6.804903 5.308238 6.840797 7.594129 7.236794 5.080899 4.886834 9.105696 4.626818 9.967619 9.775475 2.198244 3.175422 10.228349 9.353638 1.078450 10.272694 9.394081 9.851164 7.329178 7.258261 7.413991 7.413229 8.320145 6.892733 7.107332 5.794288 5.552137 4.099421 3.875032 5.292522 5.592671 9.568954 9.358716 11.005646 9.943039 2.756007 4.193559 10.724931 9.190043 0.000000 2.870804 4.444420 8.189137 6.286562 8.340692 9.837734 5.616988 5.606205 4.124194 5.569721 6.623478 6.294130 6.026400 5.142846 7.527907 4.681286 3.417614 9.106443 8.875760 2.156490 3.869504 9.967411 1.082782 3.405264 2.153921 3.681430 3.749237 6.634994 5.199491 6.365448 6.934997 7.548237 6.278121 6.038476 7.354496 7.074758 6.045672 5.535442 6.121222 4.601121 4.857087 5.533132 9.133276 8.667198 2.470584 4.953981 10.800697 0.000000 2.873150 5.492069 7.191944 5.844818 6.964606 7.707600 5.869037 5.297961 4.561696 5.232244 7.351391 6.599156 4.699665 5.546407 6.564949 4.695395 3.417591 8.007571 6.812140 3.870082 2.159013 8.391062 3.406424 1.082696 2.152512 4.821525 3.514938 5.896538 4.216537 7.573511 7.897477 7.870647 7.164409 6.521506 7.307369 5.601075 4.051546 4.357242 6.519013 5.844415 5.425191 4.703961 8.537592 6.230841 4.954727 2.472984 9.273380 4.298004 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3202777 0.1343938 0.1136625 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= 1.25D-06 NBF= 702 NBsUse= 702 1.00D-06 EigRej= -1.00D+00 NBFU= 702 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= 723 723 723 723 723 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.77311100740 -1513.77311100742 -0.000000000017 -1513.77311101 2 1.508093150803e+03 -8.499362568245e+03 2.999731207209e+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= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 15163 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 147 IRICut= 367 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 5.82D-14 1.00D-09 XBig12= 2.60D+02 6.30D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 5.82D-14 1.00D-09 XBig12= 4.28D+01 1.11D+00. 147 vectors produced by pass 2 Test12= 5.82D-14 1.00D-09 XBig12= 2.79D-01 5.70D-02. 147 vectors produced by pass 3 Test12= 5.82D-14 1.00D-09 XBig12= 1.13D-03 2.94D-03. 147 vectors produced by pass 4 Test12= 5.82D-14 1.00D-09 XBig12= 3.20D-06 1.81D-04. 131 vectors produced by pass 5 Test12= 5.82D-14 1.00D-09 XBig12= 6.32D-09 7.46D-06. 38 vectors produced by pass 6 Test12= 5.82D-14 1.00D-09 XBig12= 8.88D-12 2.35D-07. 3 vectors produced by pass 7 Test12= 5.82D-14 1.00D-09 XBig12= 1.10D-14 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 907 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 367.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 337.271 -4.402 407.873 30.943 -4.028 358.246 336.130 -5.489 419.496 35.334 -2.776 379.823 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT196831.600S Thu Dec 2 20:24:01 2021 1.62148937e+00 5.70522182e-01 1.41763030e+00 3.37271148e+02 -4.40248540e+00 4.07872740e+02 3.09425708e+01 -4.02789586e+00 3.58245970e+02 -11.9521 -6.5249 -0.0014 0.0006 0.0012 1.7889 16.5155 26.7164 33.1158 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 2-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=Water) 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/water/CONF50/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction oxpoconazole CONF50 water 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 2477.8206986846 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 -0.0667302898 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.789626 0.000000 8.746190 4.169284 0.000000 6.834614 2.286988 2.284284 0.000000 8.286740 4.634816 2.293024 2.368473 0.000000 9.189334 6.640465 4.192871 4.455453 2.217892 0.000000 6.752025 1.427949 2.826229 1.512789 3.779354 5.899431 0.000000 5.825367 2.341200 3.709728 1.510823 2.955070 4.622915 2.479187 0.000000 4.784315 1.427929 4.505816 2.311455 4.325931 6.031068 2.301682 1.536007 0.000000 6.626421 2.438854 3.057123 2.499967 4.382708 6.296333 1.540602 3.459997 3.050602 0.000000 8.092132 2.372099 3.057836 2.522003 4.404319 6.619573 1.519471 3.604720 3.565469 2.566921 0.000000 6.632104 3.029972 4.501270 2.505190 3.491497 5.044472 3.372559 1.532118 2.510800 4.680145 4.003895 0.000000 5.493918 3.659039 4.297966 2.561662 2.963307 3.926334 3.708593 1.528142 2.507403 4.264791 4.972023 2.536208 0.000000 6.720180 2.953582 4.435803 3.884385 5.908124 7.836345 2.577576 4.657255 3.822360 1.541838 3.151507 5.761513 5.540011 0.000000 7.898343 3.557845 1.230013 1.336010 1.446877 3.597960 2.467492 2.577489 3.604734 3.060606 3.072589 3.377270 3.142527 4.553631 0.000000 6.070642 3.925650 5.530079 4.897871 6.795850 8.496558 3.811227 5.415719 4.405641 2.569414 4.644936 6.675732 5.991373 1.544522 5.574776 0.000000 4.562432 3.699660 6.001852 4.858830 6.780521 8.338884 4.008514 4.944539 3.746122 3.074517 5.143656 6.215665 5.328655 2.531401 5.737506 1.511946 0.000000 9.024643 5.337096 3.334010 3.238840 1.384506 2.261433 4.655746 3.507726 5.010868 5.534176 5.041472 3.442546 3.561173 7.013090 2.545087 7.994074 7.918981 0.000000 8.440025 5.601239 3.064664 3.396712 1.366507 1.316238 4.757434 3.802803 5.093060 5.021323 5.558004 4.530300 3.264408 6.558546 2.488765 7.215015 7.137821 2.214651 0.000000 4.025230 3.560779 6.746609 5.249632 7.368183 9.011201 4.324335 5.068518 3.624827 3.828610 5.345505 6.100545 5.608417 3.168087 6.339178 2.526877 1.400796 8.354883 7.876385 0.000000 4.027480 4.299787 6.077319 4.955553 6.520549 7.766594 4.506307 4.879605 3.906484 3.550956 5.851734 6.278041 4.848327 3.525911 5.709122 2.538921 1.398238 7.700208 6.629210 2.400977 0.000000 9.527995 6.496250 4.301925 4.366850 2.187081 1.385099 5.839451 4.461271 5.980061 6.552002 6.347253 4.460940 4.068517 8.074004 3.602118 8.918392 8.765507 1.366833 2.149776 9.274511 8.357457 0.000000 2.733771 4.048121 7.458238 5.686111 7.681725 9.143469 5.038993 5.128607 3.676500 4.780220 6.177282 6.047299 5.453918 4.415545 6.850748 3.814957 2.435993 8.563424 8.126941 1.391970 2.786732 9.387257 0.000000 2.733241 4.719985 6.855308 5.415413 6.866170 7.907572 5.200499 4.941653 3.958835 4.561869 6.627678 6.229468 4.660864 4.684898 6.268683 3.826124 2.437028 7.921042 6.913417 2.787397 1.395636 8.474126 2.426115 0.000000 1.770635 4.584638 7.486292 5.743350 7.426624 8.600805 5.416707 5.049020 3.826907 5.069081 6.750965 6.098869 4.971719 5.023856 6.797802 4.301212 2.791968 8.337638 7.657636 2.395203 2.395274 8.984717 1.391572 1.388724 0.000000 4.377000 2.050122 5.514367 3.261317 5.142488 6.728215 3.233836 2.193423 1.088381 4.051580 4.298531 2.614267 3.007499 4.608548 4.558456 5.091174 4.244603 5.635193 5.918337 3.775911 4.435605 6.568111 3.502167 4.212486 3.729567 0.000000 4.128817 2.087188 4.713453 2.771148 4.623308 6.154834 2.697800 2.185446 1.093383 2.862577 4.139617 3.446030 2.594413 3.565395 3.908351 3.792098 2.936823 5.508645 5.141739 3.029225 2.867738 6.343197 3.069141 2.909784 2.989148 1.780787 0.000000 7.561556 3.363728 2.442387 2.790656 4.178229 6.025062 2.152093 4.031792 3.952846 1.089033 2.793482 5.220506 4.721080 2.179140 2.850803 3.159936 3.915843 5.393041 4.726529 4.825096 4.253986 6.356499 5.809339 5.342882 6.008918 4.999904 3.785493 0.000000 5.838250 2.702245 3.419459 2.590907 4.275224 5.950629 2.134857 3.212296 2.778699 1.091532 3.471148 4.634116 3.663967 2.174280 3.184022 2.568978 2.632793 5.500313 4.686279 3.541567 2.713454 6.363500 4.302974 3.647630 4.323161 3.790725 2.252235 1.746628 0.000000 8.174894 2.598307 4.002346 3.446911 5.462974 7.671741 2.137920 4.375237 3.981907 2.824292 1.091586 4.776148 5.762939 2.827645 4.099402 4.337270 4.960628 6.125436 6.573753 5.034682 5.893989 7.429985 5.989711 6.738422 6.757071 4.598348 4.482820 3.174845 3.811487 0.000000 8.368253 2.616666 3.500540 2.709468 4.409496 6.601209 2.152000 3.536082 3.690894 3.501906 1.091296 3.498722 4.996059 4.139434 3.295767 5.592320 5.920100 4.750887 5.692740 5.950042 6.585248 6.108448 6.615007 7.200203 7.192054 4.241401 4.490588 3.774856 4.272547 1.774737 0.000000 8.900478 3.331433 2.496732 2.862574 4.263127 6.425107 2.163170 4.204206 4.394277 2.805423 1.088473 4.666795 5.422532 3.497236 2.924174 4.992071 5.694203 4.945570 5.355584 6.101591 6.323680 6.206470 7.014536 7.213794 7.503749 5.229266 4.856263 2.591991 3.757637 1.771307 1.780655 0.000000 7.067387 2.724793 4.613546 2.715598 4.070676 5.851889 3.159982 2.173891 2.711714 4.630553 3.435375 1.091831 3.484398 5.531552 3.662539 6.599020 6.275485 4.012608 5.260932 6.046338 6.573555 5.185612 6.122256 6.650244 6.414076 2.752744 3.776673 5.200266 4.814469 4.100607 2.745467 4.203141 0.000000 6.154257 3.570893 5.526989 3.440692 4.351367 5.613834 4.209315 2.151330 2.776495 5.428397 4.932879 1.093094 2.741900 6.404308 4.366830 7.163386 6.494151 4.226560 5.224811 6.215565 6.482793 5.049644 5.919000 6.202553 5.901441 2.471931 3.644033 6.077224 5.251944 5.594794 4.425415 5.679536 1.774476 0.000000 7.518917 3.931618 4.403607 2.832208 3.024706 4.372041 3.968389 2.181495 3.471227 5.257451 4.443284 1.088685 2.822162 6.477892 3.285936 7.451880 7.081787 2.601596 4.075161 7.086201 7.058903 3.580558 7.064854 7.038587 7.027039 3.676196 4.313502 5.612121 5.230113 5.344447 3.862721 4.906211 1.773555 1.765532 0.000000 6.408825 4.501852 4.415552 3.025616 2.572060 3.094263 4.395546 2.189736 3.468165 5.045052 5.489358 2.715726 1.089551 6.419843 3.242321 6.957896 6.377080 2.866539 2.744560 6.691607 5.860429 3.139261 6.532703 5.669675 6.014907 3.904585 3.670264 5.339304 4.520884 6.389594 5.392088 5.819538 3.757171 2.937660 2.570126 0.000000 5.403491 3.890405 4.087720 2.715103 3.049064 3.897864 3.729308 2.175790 2.834054 3.878945 5.112386 3.481665 1.091491 5.172725 3.106296 5.449173 4.831018 3.975464 3.038172 5.354599 4.174143 4.378839 5.311033 4.105122 4.703509 3.532806 2.522208 4.242283 3.096830 5.864580 5.356376 5.447179 4.321358 3.783396 3.764432 1.780155 0.000000 4.697310 3.989796 5.347998 3.446811 4.028853 4.785168 4.379746 2.132801 2.627270 4.921280 5.676538 2.852871 1.093652 6.020113 4.195403 6.308281 5.408120 4.481687 4.264256 5.491960 4.863726 4.895694 5.069676 4.373690 4.479710 2.754154 2.640825 5.526666 4.243600 6.358204 5.653334 6.258715 3.802133 2.627690 3.304283 1.761551 1.770831 0.000000 7.790444 3.780663 4.559635 4.490548 6.353324 8.308672 3.168531 5.475541 4.788628 2.176621 3.302448 6.505133 6.405898 1.093159 4.944035 2.163516 3.463032 7.451650 7.019407 4.122119 4.447697 8.536225 5.429961 5.687067 6.075385 5.593556 4.610335 2.334297 2.991061 2.843609 4.357050 3.383137 6.190148 7.238949 7.135493 7.208470 6.021045 6.977390 0.000000 6.536089 2.503769 4.948169 4.027090 6.263469 8.286389 2.581964 4.604021 3.573695 2.174242 2.974115 5.502376 5.669005 1.092397 4.914166 2.149874 2.744980 7.228519 7.061578 2.860209 3.927165 8.372004 4.065964 4.886527 4.918562 4.166130 3.520542 2.991588 2.806349 2.413278 3.804557 3.596870 5.122116 6.066825 6.319364 6.580329 5.491360 6.035559 1.752150 0.000000 6.559959 4.638397 6.442527 5.850544 7.821635 9.570609 4.634055 6.361046 5.247506 3.498667 5.253350 7.534418 7.013579 2.159559 6.552918 1.094609 2.144373 8.993147 8.284585 2.773465 3.307665 9.960175 4.124493 4.507624 4.811734 5.817891 4.696004 4.037008 3.639809 4.740050 6.194234 5.611664 7.356136 7.993527 8.353394 7.997544 6.513443 7.277082 2.436046 2.473938 0.000000 6.538795 4.642752 5.442969 5.164473 6.768252 8.305077 4.269197 5.799840 4.995454 2.808225 5.140361 7.168274 6.186655 2.173498 5.615300 1.093942 2.143041 8.055254 7.010980 3.415193 2.628180 8.873522 4.577050 4.021121 4.795549 5.788321 4.282904 3.073506 2.659260 4.967922 6.144937 5.291584 7.197089 7.708241 7.844591 7.087348 5.483549 6.588320 2.515983 3.057614 1.762111 0.000000 9.303473 5.182546 3.603375 3.329721 2.157389 3.320553 4.593243 3.589991 5.029435 5.701095 4.719554 3.133692 4.008527 7.085300 2.855872 8.201640 8.161709 1.076237 3.237856 8.461462 8.106192 2.240706 8.687858 8.340569 8.612728 5.554112 5.709131 5.630538 5.824445 5.781217 4.221207 4.687559 3.475589 3.968429 2.208220 3.430335 4.589289 4.847746 7.489300 7.161720 9.140432 8.381596 0.000000 8.160996 5.678619 3.137763 3.612596 2.141226 2.142650 4.786387 4.104372 5.165444 4.712792 5.724557 5.114860 3.465901 6.202340 2.768776 6.682946 6.637478 3.242277 1.078564 7.521489 6.024051 3.203940 7.827211 6.387256 7.286447 6.066906 4.994581 4.353664 4.253386 6.658478 6.049551 5.492508 5.829410 5.783979 4.845110 3.206441 2.893865 4.426405 6.653998 6.835195 7.758832 6.347484 4.216319 0.000000 4.872737 3.615946 7.007302 5.567493 7.821807 9.621024 4.427507 5.502935 4.033798 4.057068 5.171541 6.375931 6.272191 3.101961 6.683220 2.724347 2.153964 8.753398 8.467812 1.084748 3.387400 9.777883 2.139245 3.872067 3.375552 4.122645 3.687253 5.044026 4.054867 4.658417 5.754761 5.968689 6.134208 6.536964 7.383529 7.333064 6.115720 6.208227 3.906070 2.504460 2.654374 3.765716 8.742941 8.177196 0.000000 4.875300 4.844381 5.813356 5.065178 6.338363 7.435425 4.742603 5.190589 4.480358 3.579723 6.074124 6.678224 5.015575 3.730049 5.579260 2.745321 2.151486 7.607505 6.277614 3.387629 1.084564 8.170098 3.871230 2.142372 3.375084 5.165718 3.450153 4.024531 2.683310 6.204830 6.882462 6.370367 7.038277 6.986594 7.338347 5.929023 4.161728 5.189500 4.500692 4.384253 3.585117 2.385231 8.121309 5.536333 4.289411 0.000000 10.272195 7.387307 5.305714 5.336196 3.241763 2.157970 6.804903 5.308238 6.840797 7.594129 7.236794 5.080899 4.886834 9.105696 4.626818 9.967619 9.775475 2.198244 3.175422 10.228349 9.353638 1.078450 10.272694 9.394081 9.851164 7.329178 7.258261 7.413991 7.413229 8.320145 6.892733 7.107332 5.794288 5.552137 4.099421 3.875032 5.292522 5.592671 9.568954 9.358716 11.005646 9.943039 2.756007 4.193559 10.724931 9.190043 0.000000 2.870804 4.444420 8.189137 6.286562 8.340692 9.837734 5.616988 5.606205 4.124194 5.569721 6.623478 6.294130 6.026400 5.142846 7.527907 4.681286 3.417614 9.106443 8.875760 2.156490 3.869504 9.967411 1.082782 3.405264 2.153921 3.681430 3.749237 6.634994 5.199491 6.365448 6.934997 7.548237 6.278121 6.038476 7.354496 7.074758 6.045672 5.535442 6.121222 4.601121 4.857087 5.533132 9.133276 8.667198 2.470584 4.953981 10.800697 0.000000 2.873150 5.492069 7.191944 5.844818 6.964606 7.707600 5.869037 5.297961 4.561696 5.232244 7.351391 6.599156 4.699665 5.546407 6.564949 4.695395 3.417591 8.007571 6.812140 3.870082 2.159013 8.391062 3.406424 1.082696 2.152512 4.821525 3.514938 5.896538 4.216537 7.573511 7.897477 7.870647 7.164409 6.521506 7.307369 5.601075 4.051546 4.357242 6.519013 5.844415 5.425191 4.703961 8.537592 6.230841 4.954727 2.472984 9.273380 4.298004 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3202777 0.1343938 0.1136625 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= 1.25D-06 NBF= 702 NBsUse= 702 1.00D-06 EigRej= -1.00D+00 NBFU= 702 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= 723 723 723 723 723 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.77311100750 -1513.77311101 1 1.508093150493e+03 -8.499362567625e+03 2.999731206900e+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. PT2023.700S Thu Dec 2 20:25:37 2021 GINC-DEPAZ22 PAULAPLA 02-Dec-2021 0 Wavefunction oxpoconazole CONF50 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.773111 RMSD=2.792e-09 Dipole=0.0075716,1.9600428,-1.0595158 Quadrupole=4.1777872,-8.6739601,4.4961729,5.3695784,-16.0595162,14.5466797 PG=C01 [X(C19H24Cl1N3O2)] 0 -4.0426495185 1.327163624 -2.9385918112 0 1.2724100397 1.4264473846 -0.6451117441 0 2.4193668396 -1.1921370202 2.3897580714 0 1.6425589941 -0.6130817883 0.3211314523 0 1.9679892986 -2.8841312725 0.9094300875 0 1.3133337472 -4.999947113 1.0268801301 0 1.6874930047 0.8723857184 0.6037916531 0 1.0017983342 -0.868135461 -1.0231001307 0 0.3524388957 0.5075889459 -1.2353102606 0 0.6770854171 1.2266308446 1.7115109083 0 3.0974678975 1.372708917 0.8691971727 0 2.0671279657 -1.1115084939 -2.0969849351 0 -0.0725959479 -1.9548144569 -1.0279829555 0 0.4393658468 2.7423317432 1.8644967851 0 2.0292983107 -1.4816388184 1.2597286468 0 -1.0535796201 3.097152924 2.0398913792 0 -1.8705886742 2.7046464921 0.8297604571 0 2.8582118555 -3.609407513 0.1359082467 0 1.0697078327 -3.7715051149 1.4319233394 0 -1.6968094473 3.3749663256 -0.3879020985 0 -2.7491438661 1.6174450786 0.8644559304 0 2.4346443065 -4.9062840834 0.2191738174 0 -2.3613842462 2.9688903685 -1.5416015946 0 -3.4275351903 1.1927013921 -0.2788627158 0 -3.2151018694 1.8722213664 -1.4712043277 0 0.2481827983 0.7562898881 -2.2897539078 0 -0.6256677538 0.5646721425 -0.7499904819 0 1.0236645289 0.7952750154 2.6494918365 0 -0.2594244942 0.7222022882 1.4666768071 0 3.0836528769 2.4637032409 0.9023692235 0 3.763099912 1.0539724955 0.0652889387 0 3.4711663369 0.9996464221 1.8210096183 0 2.7879444715 -0.2917602574 -2.1200401798 0 1.5787482898 -1.1741814444 -3.0729010024 0 2.6011353898 -2.0448185601 -1.9266809394 0 0.3495398513 -2.9574556188 -1.0882535632 0 -0.7115404597 -1.8826436098 -0.1460004139 0 -0.6943602995 -1.8042851473 -1.9150138964 0 1.0000878308 3.1283939255 2.7197994902 0 0.8108951085 3.2710824852 0.9837477759 0 -1.139236347 4.175320441 2.2083744956 0 -1.4503648491 2.597438679 2.9284605736 0 3.6955406714 -3.1456073489 -0.3560833381 0 0.2669301909 -3.4539185214 2.0784426935 0 -1.016701117 4.2182420344 -0.4428223398 0 -2.8986474137 1.0792089559 1.7940949556 0 2.8741756132 -5.7740879155 -0.2464270273 0 -2.2109382935 3.4893848647 -2.4790809053 0 -4.0962988552 0.3421222609 -0.2401091372 Gaussian 16 2-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=Water) 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/water/CONF50/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 CONF50 water 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 2477.8206986846 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 -0.0667302898 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.789626 0.000000 8.746190 4.169284 0.000000 6.834614 2.286988 2.284284 0.000000 8.286740 4.634816 2.293024 2.368473 0.000000 9.189334 6.640465 4.192871 4.455453 2.217892 0.000000 6.752025 1.427949 2.826229 1.512789 3.779354 5.899431 0.000000 5.825367 2.341200 3.709728 1.510823 2.955070 4.622915 2.479187 0.000000 4.784315 1.427929 4.505816 2.311455 4.325931 6.031068 2.301682 1.536007 0.000000 6.626421 2.438854 3.057123 2.499967 4.382708 6.296333 1.540602 3.459997 3.050602 0.000000 8.092132 2.372099 3.057836 2.522003 4.404319 6.619573 1.519471 3.604720 3.565469 2.566921 0.000000 6.632104 3.029972 4.501270 2.505190 3.491497 5.044472 3.372559 1.532118 2.510800 4.680145 4.003895 0.000000 5.493918 3.659039 4.297966 2.561662 2.963307 3.926334 3.708593 1.528142 2.507403 4.264791 4.972023 2.536208 0.000000 6.720180 2.953582 4.435803 3.884385 5.908124 7.836345 2.577576 4.657255 3.822360 1.541838 3.151507 5.761513 5.540011 0.000000 7.898343 3.557845 1.230013 1.336010 1.446877 3.597960 2.467492 2.577489 3.604734 3.060606 3.072589 3.377270 3.142527 4.553631 0.000000 6.070642 3.925650 5.530079 4.897871 6.795850 8.496558 3.811227 5.415719 4.405641 2.569414 4.644936 6.675732 5.991373 1.544522 5.574776 0.000000 4.562432 3.699660 6.001852 4.858830 6.780521 8.338884 4.008514 4.944539 3.746122 3.074517 5.143656 6.215665 5.328655 2.531401 5.737506 1.511946 0.000000 9.024643 5.337096 3.334010 3.238840 1.384506 2.261433 4.655746 3.507726 5.010868 5.534176 5.041472 3.442546 3.561173 7.013090 2.545087 7.994074 7.918981 0.000000 8.440025 5.601239 3.064664 3.396712 1.366507 1.316238 4.757434 3.802803 5.093060 5.021323 5.558004 4.530300 3.264408 6.558546 2.488765 7.215015 7.137821 2.214651 0.000000 4.025230 3.560779 6.746609 5.249632 7.368183 9.011201 4.324335 5.068518 3.624827 3.828610 5.345505 6.100545 5.608417 3.168087 6.339178 2.526877 1.400796 8.354883 7.876385 0.000000 4.027480 4.299787 6.077319 4.955553 6.520549 7.766594 4.506307 4.879605 3.906484 3.550956 5.851734 6.278041 4.848327 3.525911 5.709122 2.538921 1.398238 7.700208 6.629210 2.400977 0.000000 9.527995 6.496250 4.301925 4.366850 2.187081 1.385099 5.839451 4.461271 5.980061 6.552002 6.347253 4.460940 4.068517 8.074004 3.602118 8.918392 8.765507 1.366833 2.149776 9.274511 8.357457 0.000000 2.733771 4.048121 7.458238 5.686111 7.681725 9.143469 5.038993 5.128607 3.676500 4.780220 6.177282 6.047299 5.453918 4.415545 6.850748 3.814957 2.435993 8.563424 8.126941 1.391970 2.786732 9.387257 0.000000 2.733241 4.719985 6.855308 5.415413 6.866170 7.907572 5.200499 4.941653 3.958835 4.561869 6.627678 6.229468 4.660864 4.684898 6.268683 3.826124 2.437028 7.921042 6.913417 2.787397 1.395636 8.474126 2.426115 0.000000 1.770635 4.584638 7.486292 5.743350 7.426624 8.600805 5.416707 5.049020 3.826907 5.069081 6.750965 6.098869 4.971719 5.023856 6.797802 4.301212 2.791968 8.337638 7.657636 2.395203 2.395274 8.984717 1.391572 1.388724 0.000000 4.377000 2.050122 5.514367 3.261317 5.142488 6.728215 3.233836 2.193423 1.088381 4.051580 4.298531 2.614267 3.007499 4.608548 4.558456 5.091174 4.244603 5.635193 5.918337 3.775911 4.435605 6.568111 3.502167 4.212486 3.729567 0.000000 4.128817 2.087188 4.713453 2.771148 4.623308 6.154834 2.697800 2.185446 1.093383 2.862577 4.139617 3.446030 2.594413 3.565395 3.908351 3.792098 2.936823 5.508645 5.141739 3.029225 2.867738 6.343197 3.069141 2.909784 2.989148 1.780787 0.000000 7.561556 3.363728 2.442387 2.790656 4.178229 6.025062 2.152093 4.031792 3.952846 1.089033 2.793482 5.220506 4.721080 2.179140 2.850803 3.159936 3.915843 5.393041 4.726529 4.825096 4.253986 6.356499 5.809339 5.342882 6.008918 4.999904 3.785493 0.000000 5.838250 2.702245 3.419459 2.590907 4.275224 5.950629 2.134857 3.212296 2.778699 1.091532 3.471148 4.634116 3.663967 2.174280 3.184022 2.568978 2.632793 5.500313 4.686279 3.541567 2.713454 6.363500 4.302974 3.647630 4.323161 3.790725 2.252235 1.746628 0.000000 8.174894 2.598307 4.002346 3.446911 5.462974 7.671741 2.137920 4.375237 3.981907 2.824292 1.091586 4.776148 5.762939 2.827645 4.099402 4.337270 4.960628 6.125436 6.573753 5.034682 5.893989 7.429985 5.989711 6.738422 6.757071 4.598348 4.482820 3.174845 3.811487 0.000000 8.368253 2.616666 3.500540 2.709468 4.409496 6.601209 2.152000 3.536082 3.690894 3.501906 1.091296 3.498722 4.996059 4.139434 3.295767 5.592320 5.920100 4.750887 5.692740 5.950042 6.585248 6.108448 6.615007 7.200203 7.192054 4.241401 4.490588 3.774856 4.272547 1.774737 0.000000 8.900478 3.331433 2.496732 2.862574 4.263127 6.425107 2.163170 4.204206 4.394277 2.805423 1.088473 4.666795 5.422532 3.497236 2.924174 4.992071 5.694203 4.945570 5.355584 6.101591 6.323680 6.206470 7.014536 7.213794 7.503749 5.229266 4.856263 2.591991 3.757637 1.771307 1.780655 0.000000 7.067387 2.724793 4.613546 2.715598 4.070676 5.851889 3.159982 2.173891 2.711714 4.630553 3.435375 1.091831 3.484398 5.531552 3.662539 6.599020 6.275485 4.012608 5.260932 6.046338 6.573555 5.185612 6.122256 6.650244 6.414076 2.752744 3.776673 5.200266 4.814469 4.100607 2.745467 4.203141 0.000000 6.154257 3.570893 5.526989 3.440692 4.351367 5.613834 4.209315 2.151330 2.776495 5.428397 4.932879 1.093094 2.741900 6.404308 4.366830 7.163386 6.494151 4.226560 5.224811 6.215565 6.482793 5.049644 5.919000 6.202553 5.901441 2.471931 3.644033 6.077224 5.251944 5.594794 4.425415 5.679536 1.774476 0.000000 7.518917 3.931618 4.403607 2.832208 3.024706 4.372041 3.968389 2.181495 3.471227 5.257451 4.443284 1.088685 2.822162 6.477892 3.285936 7.451880 7.081787 2.601596 4.075161 7.086201 7.058903 3.580558 7.064854 7.038587 7.027039 3.676196 4.313502 5.612121 5.230113 5.344447 3.862721 4.906211 1.773555 1.765532 0.000000 6.408825 4.501852 4.415552 3.025616 2.572060 3.094263 4.395546 2.189736 3.468165 5.045052 5.489358 2.715726 1.089551 6.419843 3.242321 6.957896 6.377080 2.866539 2.744560 6.691607 5.860429 3.139261 6.532703 5.669675 6.014907 3.904585 3.670264 5.339304 4.520884 6.389594 5.392088 5.819538 3.757171 2.937660 2.570126 0.000000 5.403491 3.890405 4.087720 2.715103 3.049064 3.897864 3.729308 2.175790 2.834054 3.878945 5.112386 3.481665 1.091491 5.172725 3.106296 5.449173 4.831018 3.975464 3.038172 5.354599 4.174143 4.378839 5.311033 4.105122 4.703509 3.532806 2.522208 4.242283 3.096830 5.864580 5.356376 5.447179 4.321358 3.783396 3.764432 1.780155 0.000000 4.697310 3.989796 5.347998 3.446811 4.028853 4.785168 4.379746 2.132801 2.627270 4.921280 5.676538 2.852871 1.093652 6.020113 4.195403 6.308281 5.408120 4.481687 4.264256 5.491960 4.863726 4.895694 5.069676 4.373690 4.479710 2.754154 2.640825 5.526666 4.243600 6.358204 5.653334 6.258715 3.802133 2.627690 3.304283 1.761551 1.770831 0.000000 7.790444 3.780663 4.559635 4.490548 6.353324 8.308672 3.168531 5.475541 4.788628 2.176621 3.302448 6.505133 6.405898 1.093159 4.944035 2.163516 3.463032 7.451650 7.019407 4.122119 4.447697 8.536225 5.429961 5.687067 6.075385 5.593556 4.610335 2.334297 2.991061 2.843609 4.357050 3.383137 6.190148 7.238949 7.135493 7.208470 6.021045 6.977390 0.000000 6.536089 2.503769 4.948169 4.027090 6.263469 8.286389 2.581964 4.604021 3.573695 2.174242 2.974115 5.502376 5.669005 1.092397 4.914166 2.149874 2.744980 7.228519 7.061578 2.860209 3.927165 8.372004 4.065964 4.886527 4.918562 4.166130 3.520542 2.991588 2.806349 2.413278 3.804557 3.596870 5.122116 6.066825 6.319364 6.580329 5.491360 6.035559 1.752150 0.000000 6.559959 4.638397 6.442527 5.850544 7.821635 9.570609 4.634055 6.361046 5.247506 3.498667 5.253350 7.534418 7.013579 2.159559 6.552918 1.094609 2.144373 8.993147 8.284585 2.773465 3.307665 9.960175 4.124493 4.507624 4.811734 5.817891 4.696004 4.037008 3.639809 4.740050 6.194234 5.611664 7.356136 7.993527 8.353394 7.997544 6.513443 7.277082 2.436046 2.473938 0.000000 6.538795 4.642752 5.442969 5.164473 6.768252 8.305077 4.269197 5.799840 4.995454 2.808225 5.140361 7.168274 6.186655 2.173498 5.615300 1.093942 2.143041 8.055254 7.010980 3.415193 2.628180 8.873522 4.577050 4.021121 4.795549 5.788321 4.282904 3.073506 2.659260 4.967922 6.144937 5.291584 7.197089 7.708241 7.844591 7.087348 5.483549 6.588320 2.515983 3.057614 1.762111 0.000000 9.303473 5.182546 3.603375 3.329721 2.157389 3.320553 4.593243 3.589991 5.029435 5.701095 4.719554 3.133692 4.008527 7.085300 2.855872 8.201640 8.161709 1.076237 3.237856 8.461462 8.106192 2.240706 8.687858 8.340569 8.612728 5.554112 5.709131 5.630538 5.824445 5.781217 4.221207 4.687559 3.475589 3.968429 2.208220 3.430335 4.589289 4.847746 7.489300 7.161720 9.140432 8.381596 0.000000 8.160996 5.678619 3.137763 3.612596 2.141226 2.142650 4.786387 4.104372 5.165444 4.712792 5.724557 5.114860 3.465901 6.202340 2.768776 6.682946 6.637478 3.242277 1.078564 7.521489 6.024051 3.203940 7.827211 6.387256 7.286447 6.066906 4.994581 4.353664 4.253386 6.658478 6.049551 5.492508 5.829410 5.783979 4.845110 3.206441 2.893865 4.426405 6.653998 6.835195 7.758832 6.347484 4.216319 0.000000 4.872737 3.615946 7.007302 5.567493 7.821807 9.621024 4.427507 5.502935 4.033798 4.057068 5.171541 6.375931 6.272191 3.101961 6.683220 2.724347 2.153964 8.753398 8.467812 1.084748 3.387400 9.777883 2.139245 3.872067 3.375552 4.122645 3.687253 5.044026 4.054867 4.658417 5.754761 5.968689 6.134208 6.536964 7.383529 7.333064 6.115720 6.208227 3.906070 2.504460 2.654374 3.765716 8.742941 8.177196 0.000000 4.875300 4.844381 5.813356 5.065178 6.338363 7.435425 4.742603 5.190589 4.480358 3.579723 6.074124 6.678224 5.015575 3.730049 5.579260 2.745321 2.151486 7.607505 6.277614 3.387629 1.084564 8.170098 3.871230 2.142372 3.375084 5.165718 3.450153 4.024531 2.683310 6.204830 6.882462 6.370367 7.038277 6.986594 7.338347 5.929023 4.161728 5.189500 4.500692 4.384253 3.585117 2.385231 8.121309 5.536333 4.289411 0.000000 10.272195 7.387307 5.305714 5.336196 3.241763 2.157970 6.804903 5.308238 6.840797 7.594129 7.236794 5.080899 4.886834 9.105696 4.626818 9.967619 9.775475 2.198244 3.175422 10.228349 9.353638 1.078450 10.272694 9.394081 9.851164 7.329178 7.258261 7.413991 7.413229 8.320145 6.892733 7.107332 5.794288 5.552137 4.099421 3.875032 5.292522 5.592671 9.568954 9.358716 11.005646 9.943039 2.756007 4.193559 10.724931 9.190043 0.000000 2.870804 4.444420 8.189137 6.286562 8.340692 9.837734 5.616988 5.606205 4.124194 5.569721 6.623478 6.294130 6.026400 5.142846 7.527907 4.681286 3.417614 9.106443 8.875760 2.156490 3.869504 9.967411 1.082782 3.405264 2.153921 3.681430 3.749237 6.634994 5.199491 6.365448 6.934997 7.548237 6.278121 6.038476 7.354496 7.074758 6.045672 5.535442 6.121222 4.601121 4.857087 5.533132 9.133276 8.667198 2.470584 4.953981 10.800697 0.000000 2.873150 5.492069 7.191944 5.844818 6.964606 7.707600 5.869037 5.297961 4.561696 5.232244 7.351391 6.599156 4.699665 5.546407 6.564949 4.695395 3.417591 8.007571 6.812140 3.870082 2.159013 8.391062 3.406424 1.082696 2.152512 4.821525 3.514938 5.896538 4.216537 7.573511 7.897477 7.870647 7.164409 6.521506 7.307369 5.601075 4.051546 4.357242 6.519013 5.844415 5.425191 4.703961 8.537592 6.230841 4.954727 2.472984 9.273380 4.298004 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3202777 0.1343938 0.1136625 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= 1.25D-06 NBF= 702 NBsUse= 702 1.00D-06 EigRej= -1.00D+00 NBFU= 702 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= 723 723 723 723 723 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.77311100750 -1513.77311101 1 1.508093150493e+03 -8.499362567625e+03 2.999731206900e+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 5.0867 243.74 0.0066 0.000 93 97 0.10164 93 98 0.16130 94 97 0.13730 94 98 0.26974 95 97 0.48655 95 98 -0.21238 96 97 0.25770 96 98 -0.11715 -1513.58617951 2 Singlet-A 5.3373 232.30 0.0148 0.000 91 99 -0.10814 95 99 -0.28634 96 98 -0.18695 96 99 0.57226 96 101 0.11785 3 Singlet-A 5.5805 222.17 0.1557 0.000 93 97 -0.13092 94 97 -0.20780 95 97 0.18245 95 98 0.48939 96 97 0.25076 96 98 0.29391 4 Singlet-A 5.6085 221.07 0.0063 0.000 95 97 -0.36717 96 97 0.58950 5 Singlet-A 5.7034 217.39 0.0001 0.000 95 98 -0.34129 96 98 0.58172 96 99 0.18085 6 Singlet-A 5.7830 214.40 0.0017 0.000 95 99 0.52514 95 100 0.20086 95 101 0.18519 95 102 0.17312 96 99 0.25374 96 100 0.11276 7 Singlet-A 5.8190 213.07 0.0022 0.000 95 99 0.34177 95 100 -0.30315 95 101 -0.21194 95 102 -0.32824 96 99 0.16038 96 100 -0.15779 96 101 -0.11760 96 102 -0.17160 8 Singlet-A 5.8909 210.47 0.0065 0.000 89 99 0.21983 91 98 -0.14438 91 99 0.57128 91 101 0.12862 93 99 -0.10475 96 99 0.15928 9 Singlet-A 6.0020 206.57 0.0151 0.000 92 97 -0.19546 93 97 0.47929 94 97 -0.47392 10 Singlet-A 6.0733 204.15 0.0068 0.000 91 99 0.11289 92 98 0.16865 93 98 -0.41611 94 98 0.45453 94 99 -0.14130 96 101 0.12555 PT73199S Thu Dec 2 21:20:28 2021 GINC-DEPAZ22 PAULAPLA 02-Dec-2021 0 Electronic spectrum oxpoconazole CONF50 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.773111 RMSD=2.614e-09 PG=C01 [X(C19H24Cl1N3O2)] 0 -4.0426495185 1.327163624 -2.9385918112 0 1.2724100397 1.4264473846 -0.6451117441 0 2.4193668396 -1.1921370202 2.3897580714 0 1.6425589941 -0.6130817883 0.3211314523 0 1.9679892986 -2.8841312725 0.9094300875 0 1.3133337472 -4.999947113 1.0268801301 0 1.6874930047 0.8723857184 0.6037916531 0 1.0017983342 -0.868135461 -1.0231001307 0 0.3524388957 0.5075889459 -1.2353102606 0 0.6770854171 1.2266308446 1.7115109083 0 3.0974678975 1.372708917 0.8691971727 0 2.0671279657 -1.1115084939 -2.0969849351 0 -0.0725959479 -1.9548144569 -1.0279829555 0 0.4393658468 2.7423317432 1.8644967851 0 2.0292983107 -1.4816388184 1.2597286468 0 -1.0535796201 3.097152924 2.0398913792 0 -1.8705886742 2.7046464921 0.8297604571 0 2.8582118555 -3.609407513 0.1359082467 0 1.0697078327 -3.7715051149 1.4319233394 0 -1.6968094473 3.3749663256 -0.3879020985 0 -2.7491438661 1.6174450786 0.8644559304 0 2.4346443065 -4.9062840834 0.2191738174 0 -2.3613842462 2.9688903685 -1.5416015946 0 -3.4275351903 1.1927013921 -0.2788627158 0 -3.2151018694 1.8722213664 -1.4712043277 0 0.2481827983 0.7562898881 -2.2897539078 0 -0.6256677538 0.5646721425 -0.7499904819 0 1.0236645289 0.7952750154 2.6494918365 0 -0.2594244942 0.7222022882 1.4666768071 0 3.0836528769 2.4637032409 0.9023692235 0 3.763099912 1.0539724955 0.0652889387 0 3.4711663369 0.9996464221 1.8210096183 0 2.7879444715 -0.2917602574 -2.1200401798 0 1.5787482898 -1.1741814444 -3.0729010024 0 2.6011353898 -2.0448185601 -1.9266809394 0 0.3495398513 -2.9574556188 -1.0882535632 0 -0.7115404597 -1.8826436098 -0.1460004139 0 -0.6943602995 -1.8042851473 -1.9150138964 0 1.0000878308 3.1283939255 2.7197994902 0 0.8108951085 3.2710824852 0.9837477759 0 -1.139236347 4.175320441 2.2083744956 0 -1.4503648491 2.597438679 2.9284605736 0 3.6955406714 -3.1456073489 -0.3560833381 0 0.2669301909 -3.4539185214 2.0784426935 0 -1.016701117 4.2182420344 -0.4428223398 0 -2.8986474137 1.0792089559 1.7940949556 0 2.8741756132 -5.7740879155 -0.2464270273 0 -2.2109382935 3.4893848647 -2.4790809053 0 -4.0962988552 0.3421222609 -0.2401091372 Gaussian 16 2-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=Water) 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/water/CONF50/opt #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point oxpoconazole CONF50 water 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 2477.8206986846 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 -0.0667302898 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.789626 0.000000 8.746190 4.169284 0.000000 6.834614 2.286988 2.284284 0.000000 8.286740 4.634816 2.293024 2.368473 0.000000 9.189334 6.640465 4.192871 4.455453 2.217892 0.000000 6.752025 1.427949 2.826229 1.512789 3.779354 5.899431 0.000000 5.825367 2.341200 3.709728 1.510823 2.955070 4.622915 2.479187 0.000000 4.784315 1.427929 4.505816 2.311455 4.325931 6.031068 2.301682 1.536007 0.000000 6.626421 2.438854 3.057123 2.499967 4.382708 6.296333 1.540602 3.459997 3.050602 0.000000 8.092132 2.372099 3.057836 2.522003 4.404319 6.619573 1.519471 3.604720 3.565469 2.566921 0.000000 6.632104 3.029972 4.501270 2.505190 3.491497 5.044472 3.372559 1.532118 2.510800 4.680145 4.003895 0.000000 5.493918 3.659039 4.297966 2.561662 2.963307 3.926334 3.708593 1.528142 2.507403 4.264791 4.972023 2.536208 0.000000 6.720180 2.953582 4.435803 3.884385 5.908124 7.836345 2.577576 4.657255 3.822360 1.541838 3.151507 5.761513 5.540011 0.000000 7.898343 3.557845 1.230013 1.336010 1.446877 3.597960 2.467492 2.577489 3.604734 3.060606 3.072589 3.377270 3.142527 4.553631 0.000000 6.070642 3.925650 5.530079 4.897871 6.795850 8.496558 3.811227 5.415719 4.405641 2.569414 4.644936 6.675732 5.991373 1.544522 5.574776 0.000000 4.562432 3.699660 6.001852 4.858830 6.780521 8.338884 4.008514 4.944539 3.746122 3.074517 5.143656 6.215665 5.328655 2.531401 5.737506 1.511946 0.000000 9.024643 5.337096 3.334010 3.238840 1.384506 2.261433 4.655746 3.507726 5.010868 5.534176 5.041472 3.442546 3.561173 7.013090 2.545087 7.994074 7.918981 0.000000 8.440025 5.601239 3.064664 3.396712 1.366507 1.316238 4.757434 3.802803 5.093060 5.021323 5.558004 4.530300 3.264408 6.558546 2.488765 7.215015 7.137821 2.214651 0.000000 4.025230 3.560779 6.746609 5.249632 7.368183 9.011201 4.324335 5.068518 3.624827 3.828610 5.345505 6.100545 5.608417 3.168087 6.339178 2.526877 1.400796 8.354883 7.876385 0.000000 4.027480 4.299787 6.077319 4.955553 6.520549 7.766594 4.506307 4.879605 3.906484 3.550956 5.851734 6.278041 4.848327 3.525911 5.709122 2.538921 1.398238 7.700208 6.629210 2.400977 0.000000 9.527995 6.496250 4.301925 4.366850 2.187081 1.385099 5.839451 4.461271 5.980061 6.552002 6.347253 4.460940 4.068517 8.074004 3.602118 8.918392 8.765507 1.366833 2.149776 9.274511 8.357457 0.000000 2.733771 4.048121 7.458238 5.686111 7.681725 9.143469 5.038993 5.128607 3.676500 4.780220 6.177282 6.047299 5.453918 4.415545 6.850748 3.814957 2.435993 8.563424 8.126941 1.391970 2.786732 9.387257 0.000000 2.733241 4.719985 6.855308 5.415413 6.866170 7.907572 5.200499 4.941653 3.958835 4.561869 6.627678 6.229468 4.660864 4.684898 6.268683 3.826124 2.437028 7.921042 6.913417 2.787397 1.395636 8.474126 2.426115 0.000000 1.770635 4.584638 7.486292 5.743350 7.426624 8.600805 5.416707 5.049020 3.826907 5.069081 6.750965 6.098869 4.971719 5.023856 6.797802 4.301212 2.791968 8.337638 7.657636 2.395203 2.395274 8.984717 1.391572 1.388724 0.000000 4.377000 2.050122 5.514367 3.261317 5.142488 6.728215 3.233836 2.193423 1.088381 4.051580 4.298531 2.614267 3.007499 4.608548 4.558456 5.091174 4.244603 5.635193 5.918337 3.775911 4.435605 6.568111 3.502167 4.212486 3.729567 0.000000 4.128817 2.087188 4.713453 2.771148 4.623308 6.154834 2.697800 2.185446 1.093383 2.862577 4.139617 3.446030 2.594413 3.565395 3.908351 3.792098 2.936823 5.508645 5.141739 3.029225 2.867738 6.343197 3.069141 2.909784 2.989148 1.780787 0.000000 7.561556 3.363728 2.442387 2.790656 4.178229 6.025062 2.152093 4.031792 3.952846 1.089033 2.793482 5.220506 4.721080 2.179140 2.850803 3.159936 3.915843 5.393041 4.726529 4.825096 4.253986 6.356499 5.809339 5.342882 6.008918 4.999904 3.785493 0.000000 5.838250 2.702245 3.419459 2.590907 4.275224 5.950629 2.134857 3.212296 2.778699 1.091532 3.471148 4.634116 3.663967 2.174280 3.184022 2.568978 2.632793 5.500313 4.686279 3.541567 2.713454 6.363500 4.302974 3.647630 4.323161 3.790725 2.252235 1.746628 0.000000 8.174894 2.598307 4.002346 3.446911 5.462974 7.671741 2.137920 4.375237 3.981907 2.824292 1.091586 4.776148 5.762939 2.827645 4.099402 4.337270 4.960628 6.125436 6.573753 5.034682 5.893989 7.429985 5.989711 6.738422 6.757071 4.598348 4.482820 3.174845 3.811487 0.000000 8.368253 2.616666 3.500540 2.709468 4.409496 6.601209 2.152000 3.536082 3.690894 3.501906 1.091296 3.498722 4.996059 4.139434 3.295767 5.592320 5.920100 4.750887 5.692740 5.950042 6.585248 6.108448 6.615007 7.200203 7.192054 4.241401 4.490588 3.774856 4.272547 1.774737 0.000000 8.900478 3.331433 2.496732 2.862574 4.263127 6.425107 2.163170 4.204206 4.394277 2.805423 1.088473 4.666795 5.422532 3.497236 2.924174 4.992071 5.694203 4.945570 5.355584 6.101591 6.323680 6.206470 7.014536 7.213794 7.503749 5.229266 4.856263 2.591991 3.757637 1.771307 1.780655 0.000000 7.067387 2.724793 4.613546 2.715598 4.070676 5.851889 3.159982 2.173891 2.711714 4.630553 3.435375 1.091831 3.484398 5.531552 3.662539 6.599020 6.275485 4.012608 5.260932 6.046338 6.573555 5.185612 6.122256 6.650244 6.414076 2.752744 3.776673 5.200266 4.814469 4.100607 2.745467 4.203141 0.000000 6.154257 3.570893 5.526989 3.440692 4.351367 5.613834 4.209315 2.151330 2.776495 5.428397 4.932879 1.093094 2.741900 6.404308 4.366830 7.163386 6.494151 4.226560 5.224811 6.215565 6.482793 5.049644 5.919000 6.202553 5.901441 2.471931 3.644033 6.077224 5.251944 5.594794 4.425415 5.679536 1.774476 0.000000 7.518917 3.931618 4.403607 2.832208 3.024706 4.372041 3.968389 2.181495 3.471227 5.257451 4.443284 1.088685 2.822162 6.477892 3.285936 7.451880 7.081787 2.601596 4.075161 7.086201 7.058903 3.580558 7.064854 7.038587 7.027039 3.676196 4.313502 5.612121 5.230113 5.344447 3.862721 4.906211 1.773555 1.765532 0.000000 6.408825 4.501852 4.415552 3.025616 2.572060 3.094263 4.395546 2.189736 3.468165 5.045052 5.489358 2.715726 1.089551 6.419843 3.242321 6.957896 6.377080 2.866539 2.744560 6.691607 5.860429 3.139261 6.532703 5.669675 6.014907 3.904585 3.670264 5.339304 4.520884 6.389594 5.392088 5.819538 3.757171 2.937660 2.570126 0.000000 5.403491 3.890405 4.087720 2.715103 3.049064 3.897864 3.729308 2.175790 2.834054 3.878945 5.112386 3.481665 1.091491 5.172725 3.106296 5.449173 4.831018 3.975464 3.038172 5.354599 4.174143 4.378839 5.311033 4.105122 4.703509 3.532806 2.522208 4.242283 3.096830 5.864580 5.356376 5.447179 4.321358 3.783396 3.764432 1.780155 0.000000 4.697310 3.989796 5.347998 3.446811 4.028853 4.785168 4.379746 2.132801 2.627270 4.921280 5.676538 2.852871 1.093652 6.020113 4.195403 6.308281 5.408120 4.481687 4.264256 5.491960 4.863726 4.895694 5.069676 4.373690 4.479710 2.754154 2.640825 5.526666 4.243600 6.358204 5.653334 6.258715 3.802133 2.627690 3.304283 1.761551 1.770831 0.000000 7.790444 3.780663 4.559635 4.490548 6.353324 8.308672 3.168531 5.475541 4.788628 2.176621 3.302448 6.505133 6.405898 1.093159 4.944035 2.163516 3.463032 7.451650 7.019407 4.122119 4.447697 8.536225 5.429961 5.687067 6.075385 5.593556 4.610335 2.334297 2.991061 2.843609 4.357050 3.383137 6.190148 7.238949 7.135493 7.208470 6.021045 6.977390 0.000000 6.536089 2.503769 4.948169 4.027090 6.263469 8.286389 2.581964 4.604021 3.573695 2.174242 2.974115 5.502376 5.669005 1.092397 4.914166 2.149874 2.744980 7.228519 7.061578 2.860209 3.927165 8.372004 4.065964 4.886527 4.918562 4.166130 3.520542 2.991588 2.806349 2.413278 3.804557 3.596870 5.122116 6.066825 6.319364 6.580329 5.491360 6.035559 1.752150 0.000000 6.559959 4.638397 6.442527 5.850544 7.821635 9.570609 4.634055 6.361046 5.247506 3.498667 5.253350 7.534418 7.013579 2.159559 6.552918 1.094609 2.144373 8.993147 8.284585 2.773465 3.307665 9.960175 4.124493 4.507624 4.811734 5.817891 4.696004 4.037008 3.639809 4.740050 6.194234 5.611664 7.356136 7.993527 8.353394 7.997544 6.513443 7.277082 2.436046 2.473938 0.000000 6.538795 4.642752 5.442969 5.164473 6.768252 8.305077 4.269197 5.799840 4.995454 2.808225 5.140361 7.168274 6.186655 2.173498 5.615300 1.093942 2.143041 8.055254 7.010980 3.415193 2.628180 8.873522 4.577050 4.021121 4.795549 5.788321 4.282904 3.073506 2.659260 4.967922 6.144937 5.291584 7.197089 7.708241 7.844591 7.087348 5.483549 6.588320 2.515983 3.057614 1.762111 0.000000 9.303473 5.182546 3.603375 3.329721 2.157389 3.320553 4.593243 3.589991 5.029435 5.701095 4.719554 3.133692 4.008527 7.085300 2.855872 8.201640 8.161709 1.076237 3.237856 8.461462 8.106192 2.240706 8.687858 8.340569 8.612728 5.554112 5.709131 5.630538 5.824445 5.781217 4.221207 4.687559 3.475589 3.968429 2.208220 3.430335 4.589289 4.847746 7.489300 7.161720 9.140432 8.381596 0.000000 8.160996 5.678619 3.137763 3.612596 2.141226 2.142650 4.786387 4.104372 5.165444 4.712792 5.724557 5.114860 3.465901 6.202340 2.768776 6.682946 6.637478 3.242277 1.078564 7.521489 6.024051 3.203940 7.827211 6.387256 7.286447 6.066906 4.994581 4.353664 4.253386 6.658478 6.049551 5.492508 5.829410 5.783979 4.845110 3.206441 2.893865 4.426405 6.653998 6.835195 7.758832 6.347484 4.216319 0.000000 4.872737 3.615946 7.007302 5.567493 7.821807 9.621024 4.427507 5.502935 4.033798 4.057068 5.171541 6.375931 6.272191 3.101961 6.683220 2.724347 2.153964 8.753398 8.467812 1.084748 3.387400 9.777883 2.139245 3.872067 3.375552 4.122645 3.687253 5.044026 4.054867 4.658417 5.754761 5.968689 6.134208 6.536964 7.383529 7.333064 6.115720 6.208227 3.906070 2.504460 2.654374 3.765716 8.742941 8.177196 0.000000 4.875300 4.844381 5.813356 5.065178 6.338363 7.435425 4.742603 5.190589 4.480358 3.579723 6.074124 6.678224 5.015575 3.730049 5.579260 2.745321 2.151486 7.607505 6.277614 3.387629 1.084564 8.170098 3.871230 2.142372 3.375084 5.165718 3.450153 4.024531 2.683310 6.204830 6.882462 6.370367 7.038277 6.986594 7.338347 5.929023 4.161728 5.189500 4.500692 4.384253 3.585117 2.385231 8.121309 5.536333 4.289411 0.000000 10.272195 7.387307 5.305714 5.336196 3.241763 2.157970 6.804903 5.308238 6.840797 7.594129 7.236794 5.080899 4.886834 9.105696 4.626818 9.967619 9.775475 2.198244 3.175422 10.228349 9.353638 1.078450 10.272694 9.394081 9.851164 7.329178 7.258261 7.413991 7.413229 8.320145 6.892733 7.107332 5.794288 5.552137 4.099421 3.875032 5.292522 5.592671 9.568954 9.358716 11.005646 9.943039 2.756007 4.193559 10.724931 9.190043 0.000000 2.870804 4.444420 8.189137 6.286562 8.340692 9.837734 5.616988 5.606205 4.124194 5.569721 6.623478 6.294130 6.026400 5.142846 7.527907 4.681286 3.417614 9.106443 8.875760 2.156490 3.869504 9.967411 1.082782 3.405264 2.153921 3.681430 3.749237 6.634994 5.199491 6.365448 6.934997 7.548237 6.278121 6.038476 7.354496 7.074758 6.045672 5.535442 6.121222 4.601121 4.857087 5.533132 9.133276 8.667198 2.470584 4.953981 10.800697 0.000000 2.873150 5.492069 7.191944 5.844818 6.964606 7.707600 5.869037 5.297961 4.561696 5.232244 7.351391 6.599156 4.699665 5.546407 6.564949 4.695395 3.417591 8.007571 6.812140 3.870082 2.159013 8.391062 3.406424 1.082696 2.152512 4.821525 3.514938 5.896538 4.216537 7.573511 7.897477 7.870647 7.164409 6.521506 7.307369 5.601075 4.051546 4.357242 6.519013 5.844415 5.425191 4.703961 8.537592 6.230841 4.954727 2.472984 9.273380 4.298004 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3202777 0.1343938 0.1136625 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= 1196 1.00D-06 EigRej= 9.09D-07 NBFU= 1196 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= 1335 1333 1333 1333 1335 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.77946206531 -1513.84727258183 -0.067810516525 -1513.84722552439 0.000047057448 -1513.84759304625 -0.000367521865 -1513.84763558525 -0.000042538999 -1513.84764017977 -0.000004594520 -1513.84764074975 -0.000000569975 -1513.84764078562 -0.000000035871 -1513.84764079198 -0.000000006360 -1513.84764079214 -0.000000000159 -1513.84764079204 0.000000000095 -1513.84764079174 0.000000000304 -1513.84764079 12 1.507786243844e+03 -8.499477013727e+03 3.000078029867e+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. PT69062.600S Thu Dec 2 22:12:11 2021 GINC-DEPAZ22 PAULAPLA 02-Dec-2021 0 Single Point oxpoconazole CONF50water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.8476408 RMSD=2.479e-09 Dipole=0.002548,1.9696589,-1.0431335 Quadrupole=4.1203957,-8.4294413,4.3090456,5.3211954,-16.0221292,14.2796992 PG=C01 [X(C19H24Cl1N3O2)] 0 -4.0426495185 1.327163624 -2.9385918112 0 1.2724100397 1.4264473846 -0.6451117441 0 2.4193668396 -1.1921370202 2.3897580714 0 1.6425589941 -0.6130817883 0.3211314523 0 1.9679892986 -2.8841312725 0.9094300875 0 1.3133337472 -4.999947113 1.0268801301 0 1.6874930047 0.8723857184 0.6037916531 0 1.0017983342 -0.868135461 -1.0231001307 0 0.3524388957 0.5075889459 -1.2353102606 0 0.6770854171 1.2266308446 1.7115109083 0 3.0974678975 1.372708917 0.8691971727 0 2.0671279657 -1.1115084939 -2.0969849351 0 -0.0725959479 -1.9548144569 -1.0279829555 0 0.4393658468 2.7423317432 1.8644967851 0 2.0292983107 -1.4816388184 1.2597286468 0 -1.0535796201 3.097152924 2.0398913792 0 -1.8705886742 2.7046464921 0.8297604571 0 2.8582118555 -3.609407513 0.1359082467 0 1.0697078327 -3.7715051149 1.4319233394 0 -1.6968094473 3.3749663256 -0.3879020985 0 -2.7491438661 1.6174450786 0.8644559304 0 2.4346443065 -4.9062840834 0.2191738174 0 -2.3613842462 2.9688903685 -1.5416015946 0 -3.4275351903 1.1927013921 -0.2788627158 0 -3.2151018694 1.8722213664 -1.4712043277 0 0.2481827983 0.7562898881 -2.2897539078 0 -0.6256677538 0.5646721425 -0.7499904819 0 1.0236645289 0.7952750154 2.6494918365 0 -0.2594244942 0.7222022882 1.4666768071 0 3.0836528769 2.4637032409 0.9023692235 0 3.763099912 1.0539724955 0.0652889387 0 3.4711663369 0.9996464221 1.8210096183 0 2.7879444715 -0.2917602574 -2.1200401798 0 1.5787482898 -1.1741814444 -3.0729010024 0 2.6011353898 -2.0448185601 -1.9266809394 0 0.3495398513 -2.9574556188 -1.0882535632 0 -0.7115404597 -1.8826436098 -0.1460004139 0 -0.6943602995 -1.8042851473 -1.9150138964 0 1.0000878308 3.1283939255 2.7197994902 0 0.8108951085 3.2710824852 0.9837477759 0 -1.139236347 4.175320441 2.2083744956 0 -1.4503648491 2.597438679 2.9284605736 0 3.6955406714 -3.1456073489 -0.3560833381 0 0.2669301909 -3.4539185214 2.0784426935 0 -1.016701117 4.2182420344 -0.4428223398 0 -2.8986474137 1.0792089559 1.7940949556 0 2.8741756132 -5.7740879155 -0.2464270273 0 -2.2109382935 3.4893848647 -2.4790809053 0 -4.0962988552 0.3421222609 -0.2401091372