Gaussian 16 GINC-CIBELES25 PAULAPLA Optimization metconazole_trans CONF28 water EM64L-G16RevC.01 26-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 44 44 85 85 624 (5D, 7F) 6-311+G(d,p) 126 126 C1[X(C17H22ClN3O)] C1[X(C17H22ClN3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 297.6543999999998 0 1 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44ClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2587750/Gau-23659.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2587750/" chk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_trans/water/CONF28/o #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 metconazole_trans CONF28 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 35 16 14 14 14 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 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 2 2 2 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 -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 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 6 38 4 11 16 21 16 21 7 8 11 9 13 14 10 12 23 10 24 25 26 27 28 29 15 30 31 32 33 34 35 36 37 17 18 39 19 40 20 41 22 42 22 43 44 1.7343 1.4168 0.9628 1.3364 1.4477 1.3331 1.308 1.312 1.345 1.5532 1.5605 1.5385 1.5327 1.5257 1.5317 1.5468 1.5352 1.0952 1.5273 1.0922 1.092 1.0928 1.0899 1.0872 1.091 1.5033 1.092 1.0901 1.0889 1.092 1.0925 1.0917 1.0914 1.09 1.3944 1.3909 1.0779 1.3852 1.0838 1.3888 1.0831 1.3869 1.0815 1.3843 1.0815 1.0787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 11 3 16 2 2 2 7 7 8 6 6 6 9 9 13 6 6 6 10 10 12 7 7 7 10 10 24 8 8 8 9 9 26 3 3 3 6 6 28 8 8 8 15 15 30 7 7 7 32 32 33 7 7 7 35 35 36 12 12 17 3 3 5 15 15 19 15 15 20 17 17 22 18 18 22 4 4 5 1 1 19 2 3 3 3 4 5 6 6 6 6 6 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 38 11 16 16 21 21 7 8 11 8 11 11 9 13 14 13 14 14 10 12 23 12 23 23 10 24 25 24 25 25 9 26 27 26 27 27 6 28 29 28 29 29 15 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 17 18 18 5 39 39 19 40 40 20 41 41 22 42 42 22 43 43 5 44 44 19 20 20 109.3563 123.1267 109.4181 127.346 102.5673 101.9497 105.8281 108.7296 108.5382 105.0469 111.4849 116.6517 101.2732 113.6965 111.5587 111.9978 110.2227 108.0189 105.023 117.4413 107.0468 111.8904 109.3686 105.8448 104.8815 109.8862 111.9256 110.765 112.5554 106.8741 106.3964 109.987 112.1276 109.9442 112.2926 106.1255 113.4349 107.8515 106.5818 112.5277 109.16 106.9217 110.9461 110.8431 110.1084 109.4156 108.5245 106.8905 112.666 109.6286 112.2526 107.2599 107.9822 106.7621 112.0252 109.4752 113.9838 106.7819 107.3692 106.8345 120.0222 121.9053 118.0639 110.7185 123.1184 126.1441 121.4967 119.789 118.7137 121.3816 119.8447 118.7727 119.0172 120.267 120.7157 119.1086 120.2159 120.6755 115.3443 121.4608 123.1929 119.4584 119.6102 120.9311 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 38 38 11 16 4 4 4 16 16 16 4 4 11 11 3 3 21 21 16 16 2 2 2 8 8 8 11 11 11 2 2 2 7 7 7 11 11 11 2 2 2 7 7 7 8 8 8 6 6 6 13 13 13 14 14 14 6 6 6 9 9 9 14 14 14 6 6 6 9 9 9 13 13 13 6 6 6 12 12 12 23 23 23 6 6 6 10 10 10 23 23 23 7 7 7 24 24 24 25 25 25 8 8 30 30 31 31 12 12 18 18 12 12 17 17 15 15 40 40 15 15 41 41 17 17 42 42 18 18 43 43 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 6 6 6 4 4 11 11 11 11 11 11 16 16 16 16 21 21 16 16 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 7 8 11 21 21 6 28 29 6 28 29 5 39 5 39 5 44 3 39 4 44 9 13 14 9 13 14 9 13 14 10 12 23 10 12 23 10 12 23 3 28 29 3 28 29 3 28 29 10 24 25 10 24 25 10 24 25 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 9 26 27 9 26 27 9 26 27 15 30 31 15 30 31 15 30 31 8 26 27 8 26 27 8 26 27 17 18 17 18 17 18 19 40 19 40 20 41 20 41 22 42 22 42 22 43 22 43 1 20 1 20 1 19 1 19 -156.7964 -44.3974 83.4288 176.8158 0.3646 -94.3895 30.9413 145.4577 81.3993 -153.2699 -38.7534 -0.5022 -179.006 -176.7635 4.7327 -0.1239 179.3796 0.3916 178.8398 -0.1631 -179.657 76.9494 -43.3549 -165.8093 -38.0001 -158.3045 79.2412 -165.2282 74.4674 -47.9869 -92.1036 142.8439 24.0929 20.8122 -104.2403 137.0087 144.8174 19.7649 -98.9861 -46.4893 -169.2753 72.189 -162.6667 74.5472 -43.9885 76.6886 -46.0974 -164.6331 41.1402 -77.9525 163.4703 162.6404 43.5476 -75.0296 -77.0712 163.836 45.2588 60.9425 -179.696 -61.2222 -53.1088 66.2527 -175.2735 -174.6726 -55.3111 63.1627 70.1135 -171.6301 -52.0567 -178.199 -59.9426 59.6308 -55.5431 62.7133 -177.7133 4.6988 -114.3383 127.8263 133.1655 14.1284 -103.707 -109.8886 131.0743 13.2389 -174.1599 64.0641 -53.9999 64.2791 -57.4969 -175.5609 -54.7706 -176.5466 65.3894 -28.9183 90.1468 -151.9424 89.5823 -151.3527 -33.4418 -150.8382 -31.7731 86.1377 72.6258 -106.2822 -164.7671 16.3249 -48.4719 132.62 -178.6655 1.6338 0.284 -179.4167 178.7365 -1.6356 -0.1921 179.4358 -0.1027 -179.9803 179.6012 -0.2764 -0.0783 179.9204 -179.7101 0.2886 -179.9902 -0.1794 -0.1132 179.6976 -179.9213 0.2682 0.0801 -179.7305 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 646 A 624 A 985 646 1974.3558285628 44 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= 624 RedAO= T EigKep= 1.14D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 8.62D-07 NBFU= 622 Berny optimization. local minimum Step number 18 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00195 0.00243 0.00327 0.00374 0.00397 0.00556 0.00690 0.00790 0.01116 0.01594 0.01709 0.02198 0.02217 0.02234 0.02237 0.02249 0.02266 0.02273 0.02278 0.02284 0.02338 0.02657 0.02671 0.03779 0.04255 0.04383 0.04473 0.04739 0.04837 0.04933 0.05167 0.05252 0.05380 0.05397 0.05517 0.05543 0.05672 0.05727 0.05764 0.06131 0.06369 0.07055 0.07136 0.07261 0.07379 0.08233 0.09272 0.09500 0.09994 0.10568 0.10752 0.12785 0.13083 0.13449 0.15429 0.15707 0.15976 0.15995 0.15999 0.16000 0.16000 0.16004 0.16019 0.16026 0.16071 0.16181 0.16351 0.16831 0.17830 0.19747 0.21729 0.21991 0.22259 0.23247 0.23498 0.24671 0.24918 0.25001 0.25213 0.26007 0.26362 0.27797 0.28210 0.28652 0.29126 0.29326 0.30069 0.30609 0.32177 0.32757 0.33902 0.34275 0.34531 0.34565 0.34568 0.34589 0.34625 0.34653 0.34678 0.34733 0.34790 0.34876 0.35100 0.35168 0.35545 0.35628 0.35791 0.35812 0.35825 0.36179 0.36201 0.36633 0.38934 0.40558 0.43072 0.43259 0.47100 0.47376 0.48040 0.49081 0.50109 0.53365 0.54834 0.55632 0.60290 0.62800 -5.66555686e-10 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 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 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 3.34752 2.73345 1.82359 2.57482 2.76403 2.53876 2.49788 2.51005 2.57249 2.95958 2.96358 2.92047 2.91667 2.89792 2.91326 2.94255 2.92091 2.06727 2.90313 2.06581 2.06593 2.06521 2.06268 2.05340 2.05903 2.85512 2.06361 2.05946 2.06095 2.06798 2.06793 2.06562 2.06662 2.06066 2.64773 2.64231 2.03705 2.63172 2.05026 2.63717 2.04920 2.63005 2.04629 2.62540 2.04619 2.03893 1.89344 2.15562 1.90671 2.21838 1.79368 1.78901 1.84099 1.88748 1.88607 1.83836 1.95393 2.04572 1.76232 1.98274 1.94748 1.95394 1.92476 1.89088 1.83191 2.03874 1.85852 1.95915 1.91637 1.85564 1.83428 1.90598 1.94784 1.92980 1.96814 1.87773 1.85678 1.90979 1.95389 1.91905 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3.10035 -1.11043 -0.96818 1.11795 -3.09284 -3.09439 -1.00826 1.06414 1.18312 -3.03118 -0.94564 3.12690 -1.08740 0.99814 -1.01226 1.05663 -3.14101 0.08401 -1.98843 2.23274 2.31562 0.24318 -1.81884 -1.90748 2.30327 0.24125 -3.06806 1.09050 -0.96999 1.09831 -1.02631 -3.08680 -0.99743 -3.12206 1.10064 -0.50622 1.56014 -2.65027 1.54837 -2.66846 -0.59568 -2.63177 -0.56542 1.50735 1.29060 -1.83238 -2.86005 0.30016 -0.81472 2.34549 -3.12221 0.02117 0.00141 -3.13841 3.12154 -0.02215 -0.00181 3.13770 0.00129 -3.13724 3.14111 0.00259 -0.00051 3.14036 -3.14002 0.00085 3.14098 -0.00372 -0.00368 3.13481 -3.14136 0.00334 0.00095 -3.13753 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000600 0.000102 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.246664e-10 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 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 6 38 4 11 16 21 16 21 7 8 11 9 13 14 10 12 23 10 24 25 26 27 28 29 15 30 31 32 33 34 35 36 37 17 18 39 19 40 20 41 22 42 22 43 44 1.7714 1.4465 0.965 1.3625 1.4627 1.3435 1.3218 1.3283 1.3613 1.5661 1.5683 1.5454 1.5434 1.5335 1.5416 1.5571 1.5457 1.094 1.5363 1.0932 1.0932 1.0929 1.0915 1.0866 1.0896 1.5109 1.092 1.0898 1.0906 1.0943 1.0943 1.0931 1.0936 1.0905 1.4011 1.3983 1.078 1.3926 1.0849 1.3955 1.0844 1.3918 1.0829 1.3893 1.0828 1.079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 4 4 11 3 16 2 2 2 7 7 8 6 6 6 9 9 13 6 6 6 10 10 12 7 7 7 10 10 24 8 8 8 9 9 26 3 3 3 6 6 28 8 8 8 15 15 30 7 7 7 32 32 33 7 7 7 35 35 36 12 12 17 3 3 5 15 15 19 15 15 20 17 17 22 18 18 22 4 4 5 1 1 19 2 3 3 3 4 5 6 6 6 6 6 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 38 11 16 16 21 21 7 8 11 8 11 11 9 13 14 13 14 14 10 12 23 12 23 23 10 24 25 24 25 25 9 26 27 26 27 27 6 28 29 28 29 29 15 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 17 18 18 5 39 39 19 40 40 20 41 41 22 42 42 22 43 43 5 44 44 19 20 20 108.4861 123.5077 109.2463 127.1039 102.7705 102.5025 105.4812 108.1444 108.0641 105.3304 111.952 117.211 100.9735 113.6026 111.5822 111.9525 110.2804 108.3392 104.9609 116.8111 106.4855 112.251 109.8 106.3206 105.0963 109.2046 111.6031 110.5695 112.7661 107.5858 106.3855 109.4231 111.9496 109.9534 112.376 106.7569 113.8369 107.9474 105.9664 112.003 108.6656 108.1133 111.5977 110.1782 109.3432 109.3923 108.6344 107.5965 111.9361 109.2601 111.7595 107.9587 108.3393 107.4153 111.6019 108.9281 112.9957 107.5025 108.0186 107.5758 120.1844 121.6178 118.1896 110.6329 122.7003 126.6616 121.436 119.5317 119.0322 121.3848 119.6115 119.0036 118.7233 120.7104 120.5661 118.764 120.6606 120.5754 114.8457 121.6821 123.4708 119.2113 119.2864 121.5021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 38 38 11 16 4 4 4 16 16 16 4 4 11 11 3 3 21 21 16 16 2 2 2 8 8 8 11 11 11 2 2 2 7 7 7 11 11 11 2 2 2 7 7 7 8 8 8 6 6 6 13 13 13 14 14 14 6 6 6 9 9 9 14 14 14 6 6 6 9 9 9 13 13 13 6 6 6 12 12 12 23 23 23 6 6 6 10 10 10 23 23 23 7 7 7 24 24 24 25 25 25 8 8 30 30 31 31 12 12 18 18 12 12 17 17 15 15 40 40 15 15 41 41 17 17 42 42 18 18 43 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 6 6 6 4 4 11 11 11 11 11 11 16 16 16 16 21 21 16 16 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 7 8 11 21 21 6 28 29 6 28 29 5 39 5 39 5 44 3 39 4 44 9 13 14 9 13 14 9 13 14 10 12 23 10 12 23 10 12 23 3 28 29 3 28 29 3 28 29 10 24 25 10 24 25 10 24 25 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 9 26 27 9 26 27 9 26 27 15 30 31 15 30 31 15 30 31 8 26 27 8 26 27 8 26 27 17 18 17 18 17 18 19 40 19 40 20 41 20 41 22 42 22 42 22 43 22 43 1 20 1 20 1 19 1 -161.7656 -49.4653 78.3435 176.341 0.4005 -90.3444 34.661 150.2927 84.8484 -150.1462 -34.5144 -0.4831 -179.7003 -176.2386 4.5442 -0.2012 179.3925 0.3339 179.5126 -0.075 -179.6606 76.4879 -43.5312 -166.3576 -37.779 -157.7981 79.3755 -166.2192 73.7618 -49.0647 -91.7349 143.221 24.6714 20.6664 -104.3778 137.0727 145.8932 20.849 -97.7005 -46.2875 -169.0992 71.5311 -162.0197 75.1685 -44.2011 76.1258 -46.686 -166.0556 40.9644 -77.6758 163.5053 162.1549 43.5147 -75.3043 -77.1414 164.2184 45.3995 58.1112 177.6374 -63.6228 -55.4725 64.0537 -177.2065 -177.2966 -57.7703 60.9695 67.7894 -173.6724 -54.1793 179.1606 -62.3013 57.1919 -57.9952 60.543 -179.9638 4.8146 -113.9263 127.9287 132.677 13.936 -104.2089 -109.2891 131.97 13.825 -175.7902 62.4781 -55.5792 62.9249 -58.8068 -176.8641 -57.1516 -178.8833 63.0594 -29.0042 89.3882 -151.8507 88.7143 -152.8933 -34.1322 -150.7909 -32.3985 86.3626 73.9458 -104.9881 -163.8693 17.1968 -46.6806 134.3854 -178.8898 1.2123 0.0803 -179.8177 178.8513 -1.2682 -0.1032 179.7773 0.0742 -179.7504 179.9726 0.1481 -0.0291 179.9296 -179.9103 0.0484 179.9646 -0.2132 -0.2106 179.6116 -179.9868 0.1911 0.0544 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0549185164 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 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44ClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.823553 0.000000 9.018468 2.773050 0.000000 8.328728 3.749135 1.336359 0.000000 9.975032 4.014342 2.176256 2.241798 0.000000 8.254117 1.416792 2.496919 3.357165 4.357874 0.000000 8.911703 2.370697 3.836372 4.784296 5.750552 1.553215 0.000000 6.704118 2.421196 3.282762 3.590508 5.001431 1.560469 2.471031 0.000000 8.177189 2.864669 4.882725 5.651928 6.649935 2.385864 1.532685 2.461447 0.000000 6.674557 3.165118 4.704944 5.126384 6.445088 2.465541 2.425688 1.546781 1.527255 0.000000 8.928550 2.400103 1.447694 2.448715 3.578948 1.538545 2.555401 2.637435 3.782751 3.809363 0.000000 6.023792 3.739619 3.505715 3.339350 5.273131 2.645737 3.499550 1.535204 3.679047 2.553439 2.995197 0.000000 10.376053 2.749073 4.376871 5.561002 6.035246 2.577812 1.525729 3.840300 2.535509 3.794454 3.222197 4.941958 0.000000 9.024748 3.730218 4.357015 5.141911 6.476025 2.550855 1.531675 3.139255 2.513588 3.052705 2.920414 3.543083 2.473790 0.000000 4.520858 4.827153 4.774553 4.350572 6.248705 3.943538 4.721246 2.503385 4.489991 3.049747 4.458038 1.503323 6.206050 4.789313 0.000000 9.953350 2.996434 1.333071 2.178866 1.312046 3.300804 4.571409 4.243962 5.590662 5.591698 2.492855 4.710817 4.754014 5.324023 5.891787 0.000000 3.985499 5.144840 5.046297 4.421517 6.073287 4.585385 5.611274 3.168755 5.315917 3.870648 5.093830 2.510389 7.008271 5.935646 1.394420 5.972997 0.000000 3.989039 5.903248 6.006247 5.628045 7.599592 4.915313 5.350824 3.488274 4.930075 3.496111 5.493015 2.530789 6.875241 5.158681 1.390920 7.179321 2.388302 0.000000 2.701320 6.388690 6.405045 5.711644 7.278981 5.898559 6.831908 4.422026 6.344938 4.844192 6.475893 3.794952 8.245063 7.132476 2.425168 7.279670 1.385194 2.772873 0.000000 2.701204 7.022414 7.195050 6.699751 8.607282 6.163810 6.620740 4.661014 6.025292 4.550329 6.799973 3.810499 8.134519 6.496854 2.423855 8.309640 2.770475 1.388759 2.411119 0.000000 8.976648 4.310942 2.063303 1.307950 1.344955 4.298955 5.776369 4.596204 6.607627 6.129223 3.465345 4.504750 6.371332 6.303785 5.350767 2.064248 5.138840 6.685548 6.317748 7.642063 0.000000 1.734296 7.218093 7.351734 6.722213 8.454825 6.567391 7.257557 5.027661 6.642215 5.118309 7.206284 4.289560 8.735371 7.359812 2.786563 8.339928 2.388738 2.390681 1.386911 1.384299 7.471536 0.000000 6.428134 2.406393 3.376513 3.529167 4.673452 2.153288 3.296091 1.095236 3.118514 2.171576 3.170271 2.115314 4.479582 4.180779 2.645642 4.120040 2.790919 3.808269 3.993179 4.769069 4.292907 4.829748 0.000000 8.571343 2.662065 5.145019 5.984593 6.651500 2.756172 2.163497 2.958091 1.092158 2.169804 4.232760 4.381102 2.660621 3.446538 5.110613 5.620953 5.712624 5.661954 6.694257 6.653712 6.774847 7.104659 3.281634 0.000000 8.545583 3.910051 5.846010 6.616701 7.686810 3.367601 2.188925 3.392598 1.091967 2.191868 4.635932 4.400723 2.932024 2.672546 5.104213 6.589620 6.048999 5.277568 6.978098 6.317560 7.627957 7.083479 4.115623 1.754294 0.000000 6.353906 4.115793 5.267270 5.568666 7.144362 3.163319 2.918568 2.177679 2.159938 1.092804 4.268301 2.541652 4.356892 2.991300 2.855978 6.302156 3.947403 2.893172 4.812363 3.987357 6.685625 4.814644 2.954870 3.028337 2.384952 0.000000 6.183841 3.633155 5.390257 5.714709 6.903381 3.276451 3.361025 2.202351 2.187046 1.089878 4.683364 3.182671 4.579980 4.119900 3.236757 6.165025 3.760298 3.612278 4.507974 4.386487 6.594317 4.770775 2.332571 2.400050 2.732084 1.744605 0.000000 8.633937 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9.097720 9.763303 9.532762 8.630793 8.862948 7.344269 6.391857 8.610866 2.472248 4.955502 0.000000 2.872749 7.950624 8.196990 7.721746 9.752200 7.002504 7.271843 5.544594 6.613719 5.221711 7.665611 4.697918 8.786426 6.982536 3.417079 9.391890 3.870029 2.158960 3.406512 1.082797 8.753927 2.152449 5.790486 7.308915 6.734200 4.483937 5.083224 7.165974 8.605932 4.707210 5.409953 9.222187 9.092553 9.370941 7.682002 7.367382 5.976311 7.854273 10.070430 4.954944 2.473546 4.298571 0.000000 8.987442 5.279400 3.137445 2.099868 2.153461 5.273809 6.795987 5.349439 7.522611 6.892057 4.504916 5.092832 7.462967 7.306032 5.721592 3.140217 5.308574 7.053869 6.351793 7.884579 1.078956 7.562167 4.918745 7.664875 8.551247 7.403489 7.256069 4.712865 5.155160 5.804074 4.097559 7.463979 8.524933 7.205591 7.077934 8.393147 7.157363 4.597271 4.168343 4.378509 7.597557 6.395762 8.919770 0.000000 C17H22ClN3O 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 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44ClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4012353 0.1398686 0.1125698 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= 638 638 638 638 638 MxSgAt= 44 MxSgA2= 44. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 1956.6269518306 44 44 44 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 -0.0543121469 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 646 A 624 A 624 985 646 85 85 1961.9801096426 44 44 44 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 -0.0548673965 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 646 A 624 A 624 985 646 85 85 1954.0966409229 44 44 44 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 -0.0546701963 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 646 A 624 A 624 985 646 85 85 1956.4445870170 44 44 44 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 -0.0543986519 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 646 A 624 A 624 985 646 85 85 1958.7688042461 44 44 44 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 -0.0546777828 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 646 A 624 A 624 985 646 85 85 1958.8817932074 44 44 44 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 -0.0546088473 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 646 A 624 A 624 985 646 85 85 1958.8341299340 44 44 44 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 -0.0546187794 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 646 A 624 A 624 985 646 85 85 1958.6564357157 44 44 44 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 -0.0546107707 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 646 A 624 A 624 985 646 85 85 1958.6388520303 44 44 44 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 -0.0546064538 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 646 A 624 A 624 985 646 85 85 1958.6382293600 44 44 44 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 -0.0546095292 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 646 A 624 A 624 985 646 85 85 1958.6633333251 44 44 44 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 -0.0546142685 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 646 A 624 A 624 985 646 85 85 1958.6876706703 44 44 44 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 -0.0546153321 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 646 A 624 A 624 985 646 85 85 1958.6535527406 44 44 44 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 -0.0546113300 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 646 A 624 A 624 985 646 85 85 1958.6761134228 44 44 44 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 -0.0546142495 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 646 A 624 A 624 985 646 85 85 1958.6785427214 44 44 44 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 -0.0546149435 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 646 A 624 A 624 985 646 85 85 1958.6495091629 44 44 44 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 -0.0546110480 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 646 A 624 A 624 985 646 85 85 1958.6769674074 44 44 44 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 -0.0546148327 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= 624 RedAO= T EigKep= 1.23D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 9.20D-07 NBFU= 622 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= 639 637 638 638 639 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1360.45928692227 -1360.70672413689 -0.247437214618 -1361.03305719613 -0.326333059237 -1361.05147300867 -0.018415812545 -1361.06109483568 -0.009621827004 -1361.06150678980 -0.000411954126 -1361.06155302185 -0.000046232049 -1361.06155569235 -0.000002670499 -1361.06155592288 -0.000000230530 -1361.06155595892 -0.000000036041 -1361.06155596079 -0.000000001870 -1361.06155596120 -0.000000000406 -1361.06155596110 0.000000000101 -1361.06155596131 -0.000000000216 -1361.06155596 14 1.356605870781e+03 -7.136319226748e+03 2.444344060776e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830302963 LenY= 2829885001 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. -9.25308721e-01 -1.57908956e+00 7.57102917e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 17 8 7 7 7 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 0.012054437 0.008623243 0.005560659 -0.005265613 -0.006496380 0.013046743 -0.010773831 0.004562516 -0.002204436 0.014390831 0.009279419 -0.008127228 0.002606327 -0.013839865 0.007806886 0.003808868 0.004596161 -0.010181522 -0.003778511 0.000799245 -0.001574081 0.002837286 -0.000629213 0.002679386 -0.002710244 0.004309482 0.003220335 0.001612057 0.005737529 0.001925898 -0.004817255 0.001897371 -0.006938361 0.001462467 -0.002001608 -0.005288131 -0.004923866 -0.001975362 0.000543131 0.000468193 0.002769343 -0.006961771 -0.000958151 -0.001616576 -0.001471161 -0.016079580 -0.001818873 0.002741025 -0.000002779 -0.004795537 0.001884491 -0.002683125 0.002426705 -0.003599300 0.002765396 -0.002617788 0.003426346 0.000041622 0.004780474 -0.002171622 0.015755498 -0.007859079 0.001685382 -0.006275472 -0.004324765 -0.002753332 -0.001312138 -0.001169382 -0.000255070 0.000029754 -0.001434572 0.000613433 -0.000759686 0.000596072 -0.000803290 0.000258046 -0.000556976 -0.000923955 0.000548639 0.000117556 0.001307743 0.000441593 0.000577595 0.001004091 0.000114225 -0.000044278 0.001625581 -0.000836337 0.000378477 0.000368631 -0.000236846 -0.000324957 0.000924997 0.001103086 -0.000556586 0.001651390 -0.000698852 0.001832612 -0.000470116 0.000575944 -0.001095118 -0.000911809 -0.000082814 -0.001544976 -0.000121598 -0.001579666 0.001042770 0.000692956 0.000957256 -0.000156202 0.001299652 0.001572721 -0.001026169 0.000768297 -0.000222641 0.001267469 -0.000273222 -0.000726742 -0.000833440 0.000145728 -0.001077835 0.000072184 -0.000530726 0.001143670 0.000056752 0.000675556 0.000649749 0.001109025 -0.000035224 0.000604316 -0.000114298 -0.000002383 0.016079580 0.004353182 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1361.06508359262 -1361.06514633317 -0.000062740551 -1361.06514682562 -0.000000492446 -1361.06514708399 -0.000000258376 -1361.06514711264 -0.000000028645 -1361.06514711538 -0.000000002737 -1361.06514711583 -0.000000000455 -1361.06514711563 0.000000000200 -1361.06514711553 0.000000000101 -1361.06514711561 -0.000000000085 -1361.06514712 10 1.355965312805e+03 -7.104508399679e+03 2.428848051717e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830302963 LenY= 2829885001 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) PT94911.400S Mon Jul 26 23:34:09 2021 -1.01365879e+00 -1.55591813e+00 8.67566242e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1361.0651471 2.322E-9 4.998E-6 0.8795091,-9.7506768,8.8711677,-7.5253785,5.9534596,-2.3938192 C01 [X(C17H22Cl1N3O1)] -1.6385124 0.6004197 -1.0750954 -0.000011055 0.000010371 0.000007344 -0.000000852 -0.000005536 -0.000001493 0.000000672 0.000003918 -0.000000085 0.000008390 0.000001855 0.000004700 0.000009085 -0.000000931 0.000005830 0.000001268 0.000003176 -0.000004612 0.000000855 -0.000006017 -0.000004722 -0.000000478 -0.000001928 0.000002078 -0.000005921 -0.000005430 -0.000002649 -0.000004158 0.000001067 -0.000006122 0.000008230 -0.000006067 0.000001163 -0.000000055 0.000001287 -0.000000405 0.000000820 -0.000006508 -0.000006792 0.000001443 -0.000003995 -0.000005059 -0.000001245 0.000003433 0.000003327 0.000007241 -0.000001143 0.000001007 -0.000002778 0.000006103 0.000004981 -0.000003295 0.000004405 0.000003269 -0.000006277 0.000008433 0.000006056 -0.000007205 0.000004970 0.000003839 0.000008902 0.000002006 0.000005009 -0.000003357 0.000010551 0.000007874 -0.000001289 0.000001728 0.000000537 -0.000005801 -0.000002842 -0.000005584 -0.000004912 -0.000004912 -0.000007760 -0.000004567 -0.000000543 -0.000001337 -0.000007913 -0.000000419 -0.000001590 0.000005651 -0.000002018 -0.000000254 0.000005856 -0.000004787 -0.000001875 0.000002067 -0.000000338 0.000000947 0.000002176 0.000001838 0.000003777 -0.000000558 -0.000006577 -0.000006874 -0.000000298 -0.000008874 -0.000008821 0.000003677 -0.000007592 -0.000006313 0.000004450 -0.000006222 -0.000004802 0.000000503 -0.000007124 -0.000006821 0.000001035 -0.000003496 -0.000003072 0.000000448 0.000001224 -0.000000404 0.000007252 -0.000002575 -0.000000800 -0.000001215 0.000006345 0.000005881 -0.000002520 0.000002462 0.000000950 -0.000005361 0.000010233 0.000008546 -0.000007012 0.000006464 0.000003465 0.000008101 0.000004007 0.000007663 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44ClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES25 PAULAPLA Optimization metconazole_trans CONF28 water EM64L-G16RevC.01 126 C1[X(C17H22ClN3O)] 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 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44ClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization metconazole_trans CONF28 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 35 16 14 14 14 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 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 2 2 2 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 14.2400000 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 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/metconazole_trans/water/CONF28/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 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 6 38 4 11 16 21 16 21 7 8 11 9 13 14 10 12 23 10 24 25 26 27 28 29 15 30 31 32 33 34 35 36 37 17 18 39 19 40 20 41 22 42 22 43 44 1.7714 1.4465 0.965 1.3625 1.4627 1.3435 1.3218 1.3283 1.3613 1.5661 1.5683 1.5454 1.5434 1.5335 1.5416 1.5571 1.5457 1.094 1.5363 1.0932 1.0932 1.0929 1.0915 1.0866 1.0896 1.5109 1.092 1.0898 1.0906 1.0943 1.0943 1.0931 1.0936 1.0905 1.4011 1.3983 1.078 1.3926 1.0849 1.3955 1.0844 1.3918 1.0829 1.3893 1.0828 1.079 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 4 4 11 3 16 2 2 2 7 7 8 6 6 6 9 9 13 6 6 6 10 10 12 7 7 7 10 10 24 8 8 8 9 9 26 3 3 3 6 6 28 8 8 8 15 15 30 7 7 7 32 32 33 7 7 7 35 35 36 12 12 17 3 3 5 15 15 19 15 15 20 17 17 22 18 18 22 4 4 5 1 1 19 2 3 3 3 4 5 6 6 6 6 6 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 38 11 16 16 21 21 7 8 11 8 11 11 9 13 14 13 14 14 10 12 23 12 23 23 10 24 25 24 25 25 9 26 27 26 27 27 6 28 29 28 29 29 15 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 17 18 18 5 39 39 19 40 40 20 41 41 22 42 42 22 43 43 5 44 44 19 20 20 108.4861 123.5077 109.2463 127.1039 102.7705 102.5025 105.4812 108.1444 108.0641 105.3304 111.952 117.211 100.9735 113.6026 111.5822 111.9525 110.2804 108.3392 104.9609 116.8111 106.4855 112.251 109.8 106.3206 105.0963 109.2046 111.6031 110.5695 112.7661 107.5858 106.3855 109.4231 111.9496 109.9534 112.376 106.7569 113.8369 107.9474 105.9664 112.003 108.6656 108.1133 111.5977 110.1782 109.3432 109.3923 108.6344 107.5965 111.9361 109.2601 111.7595 107.9587 108.3393 107.4153 111.6019 108.9281 112.9957 107.5025 108.0186 107.5758 120.1844 121.6178 118.1896 110.6329 122.7003 126.6616 121.436 119.5317 119.0322 121.3848 119.6115 119.0036 118.7233 120.7104 120.5661 118.764 120.6606 120.5754 114.8457 121.6821 123.4708 119.2113 119.2864 121.5021 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 38 38 38 11 16 4 4 4 16 16 16 4 4 11 11 3 3 21 21 16 16 2 2 2 8 8 8 11 11 11 2 2 2 7 7 7 11 11 11 2 2 2 7 7 7 8 8 8 6 6 6 13 13 13 14 14 14 6 6 6 9 9 9 14 14 14 6 6 6 9 9 9 13 13 13 6 6 6 12 12 12 23 23 23 6 6 6 10 10 10 23 23 23 7 7 7 24 24 24 25 25 25 8 8 30 30 31 31 12 12 18 18 12 12 17 17 15 15 40 40 15 15 41 41 17 17 42 42 18 18 43 43 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 6 6 6 4 4 11 11 11 11 11 11 16 16 16 16 21 21 16 16 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 7 8 11 21 21 6 28 29 6 28 29 5 39 5 39 5 44 3 39 4 44 9 13 14 9 13 14 9 13 14 10 12 23 10 12 23 10 12 23 3 28 29 3 28 29 3 28 29 10 24 25 10 24 25 10 24 25 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 9 26 27 9 26 27 9 26 27 15 30 31 15 30 31 15 30 31 8 26 27 8 26 27 8 26 27 17 18 17 18 17 18 19 40 19 40 20 41 20 41 22 42 22 42 22 43 22 43 1 20 1 20 1 19 1 19 -161.7656 -49.4653 78.3435 176.341 0.4005 -90.3444 34.661 150.2927 84.8484 -150.1462 -34.5144 -0.4831 -179.7003 -176.2386 4.5442 -0.2012 179.3925 0.3339 179.5126 -0.075 -179.6606 76.4879 -43.5312 -166.3576 -37.779 -157.7981 79.3755 -166.2192 73.7618 -49.0647 -91.7349 143.221 24.6714 20.6664 -104.3778 137.0727 145.8932 20.849 -97.7005 -46.2875 -169.0992 71.5311 -162.0197 75.1685 -44.2011 76.1258 -46.686 -166.0556 40.9644 -77.6758 163.5053 162.1549 43.5147 -75.3043 -77.1414 164.2184 45.3995 58.1112 177.6374 -63.6228 -55.4725 64.0537 -177.2065 -177.2966 -57.7703 60.9695 67.7894 -173.6724 -54.1793 179.1606 -62.3013 57.1919 -57.9952 60.543 -179.9638 4.8146 -113.9263 127.9287 132.677 13.936 -104.2089 -109.2891 131.97 13.825 -175.7902 62.4781 -55.5792 62.9249 -58.8068 -176.8641 -57.1516 -178.8833 63.0594 -29.0042 89.3882 -151.8507 88.7143 -152.8933 -34.1322 -150.7909 -32.3985 86.3626 73.9458 -104.9881 -163.8693 17.1968 -46.6806 134.3854 -178.8898 1.2123 0.0803 -179.8177 178.8513 -1.2682 -0.1032 179.7773 0.0742 -179.7504 179.9726 0.1481 -0.0291 179.9296 -179.9103 0.0484 179.9646 -0.2132 -0.2106 179.6116 -179.9868 0.1911 0.0544 -179.7676 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00124 0.00184 0.00261 0.00304 0.00339 0.00437 0.00471 0.00696 0.00855 0.01181 0.01606 0.01736 0.01756 0.01890 0.02055 0.02254 0.02305 0.02424 0.02548 0.02657 0.02847 0.02886 0.03642 0.03830 0.03887 0.04028 0.04055 0.04234 0.04320 0.04430 0.04468 0.04530 0.04571 0.04656 0.04839 0.04935 0.05109 0.05542 0.05616 0.05734 0.05819 0.06410 0.06582 0.07141 0.07269 0.07668 0.08044 0.08641 0.09038 0.09583 0.10386 0.11192 0.11194 0.11474 0.11727 0.11852 0.11991 0.12042 0.12172 0.12543 0.12586 0.13511 0.14665 0.14814 0.14961 0.15147 0.15786 0.16192 0.17812 0.18025 0.18952 0.19007 0.19274 0.20182 0.20298 0.20420 0.20625 0.21830 0.22307 0.22457 0.24736 0.24881 0.25370 0.26083 0.26629 0.27304 0.27682 0.28428 0.28765 0.29409 0.30693 0.31774 0.32348 0.32752 0.32777 0.32930 0.33025 0.33172 0.33390 0.33489 0.33546 0.33780 0.33839 0.34104 0.34329 0.34432 0.34753 0.34939 0.35451 0.35470 0.35745 0.35998 0.36142 0.37065 0.37497 0.37813 0.39870 0.40804 0.41695 0.41750 0.46046 0.46224 0.48957 0.50104 0.51815 0.54975 Angle between quadratic step and forces= 76.23 degrees. 1 2 0.00012448 0.00000001 0.00000000 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 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 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 3.34752 2.73345 1.82359 2.57482 2.76403 2.53876 2.49788 2.51005 2.57249 2.95958 2.96358 2.92047 2.91667 2.89792 2.91326 2.94255 2.92091 2.06727 2.90313 2.06581 2.06593 2.06521 2.06268 2.05340 2.05903 2.85512 2.06361 2.05946 2.06095 2.06798 2.06793 2.06562 2.06662 2.06066 2.64773 2.64231 2.03705 2.63172 2.05026 2.63717 2.04920 2.63005 2.04629 2.62540 2.04619 2.03893 1.89344 2.15562 1.90671 2.21838 1.79368 1.78901 1.84099 1.88748 1.88607 1.83836 1.95393 2.04572 1.76232 1.98274 1.94748 1.95394 1.92476 1.89088 1.83191 2.03874 1.85852 1.95915 1.91637 1.85564 1.83428 1.90598 1.94784 1.92980 1.96814 1.87773 1.85678 1.90979 1.95389 1.91905 1.96133 1.86326 1.98683 1.88404 1.84946 1.95482 1.89657 1.88693 1.94775 1.92297 1.90840 1.90926 1.89603 1.87791 1.95365 1.90695 1.95057 1.88423 1.89088 1.87475 1.94782 1.90115 1.97215 1.87627 1.88528 1.87755 2.09761 2.12263 2.06280 1.93091 2.14152 2.21066 2.11946 2.08622 2.07750 2.11856 2.08761 2.07700 2.07211 2.10679 2.10428 2.07282 2.10592 2.10444 2.00444 2.12375 2.15497 2.08063 2.08194 2.12061 -2.82334 -0.86333 1.36735 3.07773 0.00699 -1.57681 0.60495 2.62310 1.48088 -2.62055 -0.60239 -0.00843 -3.13636 -3.07594 0.07931 -0.00351 3.13099 0.00583 3.13309 -0.00131 -3.13567 1.33497 -0.75976 -2.90349 -0.65937 -2.75410 1.38536 -2.90107 1.28739 -0.85634 -1.60108 2.49968 0.43060 0.36070 -1.82174 2.39237 2.54632 0.36388 -1.70520 -0.80787 -2.95134 1.24845 -2.82778 1.31194 -0.77145 1.32865 -0.81482 -2.89822 0.71496 -1.35570 2.85371 2.83014 0.75947 -1.31431 -1.34637 2.86615 0.79237 1.01423 3.10036 -1.11043 -0.96818 1.11795 -3.09284 -3.09441 -1.00828 1.06412 1.18315 -3.03116 -0.94561 3.12694 -1.08736 0.99819 -1.01221 1.05667 -3.14096 0.08403 -1.98839 2.23278 2.31565 0.24323 -1.81879 -1.90745 2.30331 0.24129 -3.06812 1.09045 -0.97004 1.09825 -1.02637 -3.08686 -0.99748 -3.12210 1.10059 -0.50622 1.56012 -2.65029 1.54836 -2.66849 -0.59572 -2.63180 -0.56546 1.50731 1.29060 -1.83239 -2.86006 0.30014 -0.81473 2.34547 -3.12222 0.02116 0.00140 -3.13841 3.12154 -0.02213 -0.00180 3.13771 0.00129 -3.13724 3.14111 0.00258 -0.00051 3.14036 -3.14003 0.00084 3.14098 -0.00372 -0.00368 3.13481 -3.14136 0.00334 0.00095 -3.13754 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 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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0.00009 0.00008 0.00008 0.00009 0.00012 0.00011 0.00013 -0.00002 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 -0.00005 -0.00006 -0.00006 -0.00004 -0.00006 -0.00006 -0.00004 -0.00006 -0.00006 -0.00005 -0.00007 -0.00007 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00002 -0.00002 -0.00002 -0.00012 -0.00011 -0.00013 -0.00012 -0.00012 -0.00013 -0.00013 -0.00012 -0.00014 -0.00010 -0.00013 -0.00013 -0.00012 -0.00015 -0.00015 -0.00012 -0.00015 -0.00015 0.00002 0.00001 0.00001 0.00004 0.00003 0.00002 0.00002 0.00001 0.00001 0.00008 0.00011 0.00011 0.00011 0.00014 0.00013 0.00011 0.00014 0.00013 0.00003 0.00003 0.00005 0.00005 0.00005 0.00006 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00000 0.00001 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 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-0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 3.34751 2.73346 1.82359 2.57483 2.76402 2.53876 2.49788 2.51005 2.57249 2.95957 2.96356 2.92047 2.91667 2.89792 2.91326 2.94256 2.92091 2.06727 2.90315 2.06581 2.06593 2.06521 2.06268 2.05341 2.05904 2.85512 2.06360 2.05946 2.06095 2.06798 2.06793 2.06562 2.06662 2.06065 2.64773 2.64231 2.03705 2.63172 2.05026 2.63717 2.04920 2.63005 2.04630 2.62540 2.04619 2.03893 1.89343 2.15562 1.90670 2.21838 1.79369 1.78900 1.84099 1.88747 1.88605 1.83837 1.95395 2.04572 1.76232 1.98274 1.94749 1.95394 1.92474 1.89088 1.83190 2.03872 1.85854 1.95917 1.91638 1.85563 1.83428 1.90599 1.94783 1.92981 1.96813 1.87773 1.85679 1.90981 1.95388 1.91906 1.96130 1.86326 1.98682 1.88405 1.84946 1.95482 1.89657 1.88693 1.94775 1.92299 1.90838 1.90926 1.89603 1.87792 1.95365 1.90695 1.95057 1.88423 1.89088 1.87475 1.94783 1.90115 1.97214 1.87627 1.88529 1.87755 2.09761 2.12263 2.06280 1.93091 2.14152 2.21066 2.11946 2.08622 2.07750 2.11856 2.08762 2.07700 2.07212 2.10679 2.10427 2.07283 2.10592 2.10444 2.00444 2.12376 2.15497 2.08063 2.08194 2.12060 -2.82315 -0.86313 1.36753 3.07768 0.00700 -1.57670 0.60506 2.62322 1.48092 -2.62051 -0.60235 -0.00844 -3.13637 -3.07589 0.07937 -0.00352 3.13098 0.00583 3.13309 -0.00130 -3.13567 1.33493 -0.75979 -2.90353 -0.65940 -2.75413 1.38532 -2.90113 1.28734 -0.85640 -1.60100 2.49976 0.43069 0.36078 -1.82166 2.39246 2.54643 0.36400 -1.70507 -0.80789 -2.95137 1.24842 -2.82779 1.31191 -0.77148 1.32860 -0.81488 -2.89827 0.71493 -1.35575 2.85365 2.83009 0.75941 -1.31437 -1.34642 2.86608 0.79230 1.01419 3.10031 -1.11047 -0.96822 1.11791 -3.09287 -3.09443 -1.00830 1.06410 1.18303 -3.03127 -0.94573 3.12682 -1.08748 0.99806 -1.01233 1.05655 -3.14110 0.08393 -1.98852 2.23264 2.31553 0.24308 -1.81894 -1.90757 2.30316 0.24114 -3.06810 1.09046 -0.97003 1.09828 -1.02635 -3.08684 -0.99746 -3.12209 1.10060 -0.50613 1.56023 -2.65018 1.54846 -2.66835 -0.59559 -2.63169 -0.56532 1.50744 1.29063 -1.83235 -2.86001 0.30019 -0.81468 2.34552 -3.12220 0.02117 0.00141 -3.13841 3.12153 -0.02215 -0.00181 3.13769 0.00129 -3.13724 3.14112 0.00259 -0.00051 3.14036 -3.14002 0.00085 3.14097 -0.00373 -0.00368 3.13481 -3.14136 0.00334 0.00096 -3.13753 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000615 0.000124 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.139543e-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 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 6 38 4 11 16 21 16 21 7 8 11 9 13 14 10 12 23 10 24 25 26 27 28 29 15 30 31 32 33 34 35 36 37 17 18 39 19 40 20 41 22 42 22 43 44 1.7714 1.4465 0.965 1.3625 1.4627 1.3435 1.3218 1.3283 1.3613 1.5661 1.5683 1.5454 1.5434 1.5335 1.5416 1.5571 1.5457 1.094 1.5363 1.0932 1.0932 1.0929 1.0915 1.0866 1.0896 1.5109 1.092 1.0898 1.0906 1.0943 1.0943 1.0931 1.0936 1.0905 1.4011 1.3983 1.078 1.3926 1.0849 1.3955 1.0844 1.3918 1.0829 1.3893 1.0828 1.079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 4 4 11 3 16 2 2 2 7 7 8 6 6 6 9 9 13 6 6 6 10 10 12 7 7 7 10 10 24 8 8 8 9 9 26 3 3 3 6 6 28 8 8 8 15 15 30 7 7 7 32 32 33 7 7 7 35 35 36 12 12 17 3 3 5 15 15 19 15 15 20 17 17 22 18 18 22 4 4 5 1 1 19 2 3 3 3 4 5 6 6 6 6 6 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 38 11 16 16 21 21 7 8 11 8 11 11 9 13 14 13 14 14 10 12 23 12 23 23 10 24 25 24 25 25 9 26 27 26 27 27 6 28 29 28 29 29 15 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 17 18 18 5 39 39 19 40 40 20 41 41 22 42 42 22 43 43 5 44 44 19 20 20 108.4861 123.5077 109.2463 127.1039 102.7705 102.5025 105.4812 108.1444 108.0641 105.3304 111.952 117.211 100.9735 113.6026 111.5822 111.9525 110.2804 108.3392 104.9609 116.8111 106.4855 112.251 109.8 106.3206 105.0963 109.2046 111.6031 110.5695 112.7661 107.5858 106.3855 109.4231 111.9496 109.9534 112.376 106.7569 113.8369 107.9474 105.9664 112.003 108.6656 108.1133 111.5977 110.1782 109.3432 109.3923 108.6344 107.5965 111.9361 109.2601 111.7595 107.9587 108.3393 107.4153 111.6019 108.9281 112.9957 107.5025 108.0186 107.5758 120.1844 121.6178 118.1896 110.6329 122.7003 126.6616 121.436 119.5317 119.0322 121.3848 119.6115 119.0036 118.7233 120.7104 120.5661 118.764 120.6606 120.5754 114.8457 121.6821 123.4708 119.2113 119.2864 121.5021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 38 38 11 16 4 4 4 16 16 16 4 4 11 11 3 3 21 21 16 16 2 2 2 8 8 8 11 11 11 2 2 2 7 7 7 11 11 11 2 2 2 7 7 7 8 8 8 6 6 6 13 13 13 14 14 14 6 6 6 9 9 9 14 14 14 6 6 6 9 9 9 13 13 13 6 6 6 12 12 12 23 23 23 6 6 6 10 10 10 23 23 23 7 7 7 24 24 24 25 25 25 8 8 30 30 31 31 12 12 18 18 12 12 17 17 15 15 40 40 15 15 41 41 17 17 42 42 18 18 43 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 6 6 6 4 4 11 11 11 11 11 11 16 16 16 16 21 21 16 16 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 7 8 11 21 21 6 28 29 6 28 29 5 39 5 39 5 44 3 39 4 44 9 13 14 9 13 14 9 13 14 10 12 23 10 12 23 10 12 23 3 28 29 3 28 29 3 28 29 10 24 25 10 24 25 10 24 25 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 9 26 27 9 26 27 9 26 27 15 30 31 15 30 31 15 30 31 8 26 27 8 26 27 8 26 27 17 18 17 18 17 18 19 40 19 40 20 41 20 41 22 42 22 42 22 43 22 43 1 20 1 20 1 19 1 -161.7656 -49.4653 78.3435 176.341 0.4005 -90.3444 34.661 150.2927 84.8484 -150.1462 -34.5144 -0.4831 -179.7003 -176.2386 4.5442 -0.2012 179.3925 0.3339 179.5126 -0.075 -179.6606 76.4879 -43.5312 -166.3576 -37.779 -157.7981 79.3755 -166.2192 73.7618 -49.0647 -91.7349 143.221 24.6714 20.6664 -104.3778 137.0727 145.8932 20.849 -97.7005 -46.2875 -169.0992 71.5311 -162.0197 75.1685 -44.2011 76.1258 -46.686 -166.0556 40.9644 -77.6758 163.5053 162.1549 43.5147 -75.3043 -77.1414 164.2184 45.3995 58.1112 177.6374 -63.6228 -55.4725 64.0537 -177.2065 -177.2966 -57.7703 60.9695 67.7894 -173.6724 -54.1793 179.1606 -62.3013 57.1919 -57.9952 60.543 -179.9638 4.8146 -113.9263 127.9287 132.677 13.936 -104.2089 -109.2891 131.97 13.825 -175.7902 62.4781 -55.5792 62.9249 -58.8068 -176.8641 -57.1516 -178.8833 63.0594 -29.0042 89.3882 -151.8507 88.7143 -152.8933 -34.1322 -150.7909 -32.3985 86.3626 73.9458 -104.9881 -163.8693 17.1968 -46.6806 134.3854 -178.8898 1.2123 0.0803 -179.8177 178.8513 -1.2682 -0.1032 179.7773 0.0742 -179.7504 179.9726 0.1481 -0.0291 179.9296 -179.9103 0.0484 179.9646 -0.2132 -0.2106 179.6116 -179.9868 0.1911 0.0544 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 646 A 624 A 624 985 646 85 85 1958.6769674074 44 44 44 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 -0.0546148327 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 8.940272 0.000000 9.131201 2.796594 0.000000 8.394758 3.751151 1.362537 0.000000 10.157484 4.058960 2.196990 2.261081 0.000000 8.335160 1.446479 2.520884 3.372040 4.412114 0.000000 8.981978 2.398846 3.873816 4.826794 5.810104 1.566141 0.000000 6.777473 2.442250 3.314171 3.592994 5.065547 1.568258 2.492178 0.000000 8.245937 2.880410 4.919570 5.676679 6.710940 2.399012 1.543435 2.476780 0.000000 6.734709 3.183935 4.745056 5.142282 6.514180 2.478897 2.444873 1.557130 1.536270 0.000000 9.012473 2.422198 1.462664 2.489235 3.613434 1.545445 2.578918 2.657887 3.809399 3.839520 0.000000 6.074388 3.769092 3.538645 3.354777 5.341231 2.652407 3.521211 1.545677 3.702993 2.576145 3.013607 0.000000 10.459459 2.768234 4.406097 5.603822 6.078465 2.593782 1.533516 3.864009 2.550200 3.817568 3.241711 4.968262 0.000000 9.063273 3.772156 4.412405 5.218046 6.550821 2.570145 1.541632 3.167733 2.531461 3.078382 2.960776 3.568339 2.493191 0.000000 4.563791 4.878605 4.827211 4.372294 6.348608 3.968097 4.748972 2.528046 4.518798 3.074292 4.490159 1.510863 6.241665 4.805787 0.000000 10.129490 3.057379 1.343456 2.206391 1.328262 3.357224 4.626225 4.314085 5.655228 5.666694 2.512989 4.775112 4.790314 5.384523 5.987707 0.000000 4.027104 5.228051 5.120607 4.438896 6.202297 4.640731 5.668301 3.212743 5.368646 3.909808 5.149617 2.524781 7.075861 5.976892 1.401118 6.104606 0.000000 4.029060 5.942629 6.054561 5.661343 7.699769 4.923885 5.353318 3.504337 4.937794 3.507000 5.513354 2.540244 6.885861 5.142059 1.398252 7.267400 2.401911 0.000000 2.735211 6.483951 6.489835 5.738350 7.427295 5.961464 6.892445 4.472062 6.402084 4.886824 6.538433 3.815223 8.318641 7.170042 2.436788 7.428021 1.392645 2.788317 0.000000 2.734213 7.080325 7.258951 6.740014 8.730878 6.188678 6.635166 4.689757 6.043161 4.568954 6.833734 3.827403 8.158057 6.485393 2.436191 8.421277 2.787236 1.395531 2.426493 0.000000 9.098232 4.331938 2.097605 1.321823 1.361302 4.338761 5.834469 4.631589 6.652366 6.171890 3.514196 4.553926 6.422325 6.390802 5.416285 2.097687 5.209121 6.760934 6.400359 7.730278 0.000000 1.771434 7.293668 7.423994 6.752379 8.592405 6.608630 7.291651 5.063533 6.676930 5.145154 7.251023 4.302993 8.781297 7.367178 2.792357 8.470699 2.395707 2.396580 1.391763 1.389302 7.555912 0.000000 6.547477 2.407103 3.385050 3.492349 4.721564 2.151706 3.310390 1.093950 3.131873 2.185270 3.171733 2.129828 4.492286 4.204493 2.698152 4.179342 2.870386 3.859157 4.084943 4.839615 4.296136 4.910219 0.000000 8.663876 2.652013 5.158135 5.979133 6.687997 2.756294 2.165006 2.962836 1.093181 2.176069 4.239220 4.397355 2.662934 3.459882 5.143554 5.666290 5.772821 5.681402 6.766704 6.689500 6.788672 7.158861 3.283811 0.000000 8.599900 3.926217 5.886081 6.650752 7.748768 3.380811 2.195417 3.410286 1.093245 2.203443 4.665489 4.427936 2.944345 2.685512 5.130100 6.652016 6.095443 5.279447 7.025935 6.325001 7.679201 7.107616 4.132960 1.764199 0.000000 6.381452 4.133013 5.304092 5.589379 7.210284 3.167327 2.929980 2.179632 2.168034 1.092863 4.293449 2.554602 4.377056 3.007727 2.858403 6.368789 3.958614 2.880634 4.823245 3.978240 6.731800 4.810370 2.964751 3.038718 2.400466 0.000000 6.265078 3.643789 5.423848 5.712594 6.967171 3.289839 3.381119 2.210587 2.197331 1.091523 4.709669 3.207362 4.602310 4.147110 3.272886 6.239898 3.807063 3.646139 4.564268 4.430348 6.620810 4.819420 2.348642 2.410894 2.746957 1.753173 0.000000 8.696575 3.375234 2.073552 2.632152 4.236063 2.197147 2.969403 2.856482 4.161605 3.993128 1.086615 2.666711 3.850168 2.798965 4.151945 3.307468 4.980859 5.041597 6.343641 6.394249 3.846826 6.929599 3.550159 4.808348 4.886616 4.174148 4.942221 0.000000 10.061679 2.746909 2.050214 3.283077 3.906842 2.157189 2.678479 3.553049 4.122368 4.511970 1.089594 4.030339 2.817047 3.015052 5.524722 2.648623 6.227703 6.472694 7.613551 7.819594 4.111926 8.297204 4.092364 4.482415 4.872075 4.973529 5.418057 1.761855 0.000000 6.531356 4.271897 3.958825 3.924101 5.962162 2.932447 3.392058 2.178547 3.725461 2.812032 3.124962 1.092014 4.848739 2.972979 2.137951 5.263052 3.401525 2.632340 4.564527 4.020286 5.214273 4.788262 3.045736 4.613321 4.246581 2.451241 3.642506 2.494232 3.991539 0.000000 6.507590 3.868202 2.868174 2.397950 4.531935 2.867473 4.026386 2.166271 4.484628 3.510742 2.726702 1.089819 5.323999 4.100203 2.126655 4.123428 2.718260 3.305075 4.065861 4.485388 3.610474 4.766637 2.466469 5.085374 5.298895 3.617507 4.116572 2.340242 3.793520 1.760613 0.000000 10.661250 2.447528 4.567508 5.783668 5.937069 2.853721 2.188758 4.091307 2.787649 4.056141 3.666164 5.397160 1.090607 3.465213 6.588693 4.707132 7.248040 7.334476 8.461036 8.537894 6.431055 9.024847 4.476627 2.452370 3.311281 4.816422 4.636966 4.472696 3.296408 5.476348 5.718710 0.000000 10.944078 3.782874 5.449559 6.621126 7.164652 3.528136 2.157854 4.612488 2.816139 4.247409 4.203806 5.662593 1.094326 2.694139 6.861297 5.868463 7.794856 7.326467 8.977908 8.572197 7.488956 9.306347 5.318825 2.979965 2.789434 4.650950 5.005184 4.661211 3.749684 5.403916 6.137672 1.767186 0.000000 11.057917 3.123313 4.092332 5.373004 5.709629 2.895196 2.189378 4.354856 3.509946 4.605501 2.987250 5.268745 1.094303 2.758228 6.667042 4.382988 7.500663 7.384295 8.811351 8.713748 6.138337 9.333900 4.987211 3.691617 3.932487 5.105509 5.466548 3.583944 2.235739 5.092942 5.433594 1.771426 1.764051 0.000000 9.742679 4.077487 4.132291 4.997402 6.253912 2.895846 2.193680 3.761802 3.495265 4.012441 2.701608 3.972651 2.733468 1.093080 5.342161 5.068466 6.481834 5.774283 7.741704 7.155911 6.141708 8.012848 4.752028 4.315523 3.726352 3.974973 5.094065 2.418940 2.504085 3.332563 4.246469 3.761235 3.022446 2.544780 0.000000 9.611126 4.550327 5.463473 6.308247 7.570421 3.506974 2.160182 4.039404 2.772240 3.579131 4.006570 4.494094 2.714234 1.093610 5.589651 6.364876 6.808179 5.724690 7.918065 7.000471 7.467171 7.981042 5.062645 3.672849 2.487213 3.387009 4.562912 3.868955 3.919817 3.835561 5.125374 3.711379 2.453504 3.093299 1.763473 0.000000 8.148901 4.171872 4.547073 5.084455 6.726129 2.808538 2.208886 2.869217 2.791382 2.782371 3.195475 2.874117 3.471593 1.090452 3.974232 5.688745 5.248738 4.165620 6.376897 5.512441 6.344994 6.466199 3.962830 3.838729 2.947100 2.400959 3.847915 2.758599 3.557880 2.092437 3.529641 4.348361 3.712486 3.773214 1.766724 1.762180 0.000000 8.552110 0.965005 2.629457 3.325781 3.531358 1.977048 3.232749 2.511380 3.555963 3.498175 2.726417 3.714307 3.730228 4.509640 4.670728 2.792883 4.771174 5.864744 5.999004 6.910917 3.736719 6.947909 2.080441 3.299929 4.640827 4.462711 3.783930 3.638694 3.253130 4.423684 3.663027 3.374678 4.745544 4.021062 4.793465 5.360842 4.745993 0.000000 10.919721 2.990371 2.128762 3.232923 2.153164 3.521317 4.529215 4.739531 5.618766 5.911817 2.821325 5.424235 4.345440 5.393496 6.707344 1.077961 6.910498 7.934983 8.243481 9.130067 3.154338 9.245327 4.673551 5.519145 6.564861 6.673457 6.501624 3.751459 2.570873 5.827457 4.916517 4.151396 5.394112 3.851159 5.049539 6.268456 5.891409 2.958703 0.000000 4.875975 4.767949 4.492416 3.732941 5.293490 4.391791 5.638877 3.167470 5.487532 4.168132 4.789947 2.719835 6.926019 6.128766 2.153792 5.332539 1.084949 3.387932 2.140819 3.872160 4.321201 3.376833 2.563241 5.758896 6.351528 4.457843 4.092086 4.778013 5.863305 3.746894 2.583326 6.994534 7.755018 7.275293 6.538241 7.045310 5.543969 4.158600 6.179061 0.000000 4.876796 6.084276 6.232948 6.000595 8.076472 4.914399 5.062354 3.680887 4.712547 3.472063 5.468064 2.747844 6.578075 4.584100 2.151610 7.499164 3.388401 1.084392 3.872674 2.142640 7.202033 3.376398 4.297624 5.596605 4.877651 2.592374 3.823212 4.893198 6.322240 2.401155 3.605580 7.156410 6.894363 7.062492 5.224441 5.041532 3.542451 6.171885 8.085832 4.289570 0.000000 2.873267 6.993306 6.962003 6.122737 7.602764 6.645577 7.685657 5.217694 7.188955 5.710578 7.195874 4.681063 9.050922 8.083164 3.418325 7.767543 2.156925 3.871158 1.082852 3.406111 6.583670 2.154614 4.649051 7.435838 7.871233 5.770402 5.290961 7.086531 8.273248 5.517328 4.787083 9.097720 9.763303 9.532762 8.630793 8.862948 7.344269 6.391857 8.610866 2.472248 4.955502 0.000000 2.872749 7.950624 8.196990 7.721746 9.752200 7.002504 7.271843 5.544594 6.613719 5.221711 7.665611 4.697918 8.786426 6.982536 3.417079 9.391890 3.870029 2.158960 3.406512 1.082797 8.753927 2.152449 5.790486 7.308915 6.734200 4.483937 5.083224 7.165974 8.605932 4.707210 5.409953 9.222187 9.092553 9.370941 7.682002 7.367382 5.976311 7.854273 10.070430 4.954944 2.473546 4.298571 0.000000 8.987442 5.279400 3.137445 2.099868 2.153461 5.273809 6.795987 5.349439 7.522611 6.892057 4.504916 5.092832 7.462967 7.306032 5.721592 3.140217 5.308574 7.053869 6.351793 7.884579 1.078956 7.562167 4.918745 7.664875 8.551247 7.403489 7.256069 4.712865 5.155160 5.804074 4.097559 7.463979 8.524933 7.205591 7.077934 8.393147 7.157363 4.597271 4.168343 4.378509 7.597557 6.395762 8.919770 0.000000 C17H22ClN3O 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 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44ClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4012353 0.1398686 0.1125698 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= 624 RedAO= T EigKep= 1.23D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 9.20D-07 NBFU= 622 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= 639 638 639 639 639 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1361.06514711572 -1361.06514712 1 1.355965312234e+03 -7.104508401750e+03 2.428848054358e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830302963 LenY= 2829885001 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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. 13617 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 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= 132 IRICut= 330 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 4.56D-14 1.00D-09 XBig12= 2.43D+02 7.43D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 4.56D-14 1.00D-09 XBig12= 3.76D+01 1.07D+00. 132 vectors produced by pass 2 Test12= 4.56D-14 1.00D-09 XBig12= 2.60D-01 3.95D-02. 132 vectors produced by pass 3 Test12= 4.56D-14 1.00D-09 XBig12= 1.26D-03 3.15D-03. 132 vectors produced by pass 4 Test12= 4.56D-14 1.00D-09 XBig12= 3.32D-06 2.31D-04. 111 vectors produced by pass 5 Test12= 4.56D-14 1.00D-09 XBig12= 7.45D-09 1.11D-05. 38 vectors produced by pass 6 Test12= 4.56D-14 1.00D-09 XBig12= 1.03D-11 3.14D-07. 3 vectors produced by pass 7 Test12= 4.56D-14 1.00D-09 XBig12= 1.05D-14 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 812 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 329.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 378.601 2.513 334.770 1.193 -34.076 275.524 383.295 0.127 343.397 3.113 -41.991 288.977 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT67840.300S Tue Jul 27 00:44:55 2021 -1.01365879e+00 -1.55591804e+00 8.67566158e-01 3.78600886e+02 2.51291016e+00 3.34770094e+02 1.19264712e+00 -3.40761083e+01 2.75524220e+02 -10.8790 -5.3662 -0.0024 -0.0015 -0.0014 4.2001 21.1904 31.9156 40.0009 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.0546 31.8730 39.9690 47.7819 62.0590 91.0333 97.8869 138.2012 161.1074 179.7676 205.7299 214.3090 238.8772 259.9193 277.0444 295.0125 307.6927 325.7066 340.4615 367.0730 369.3050 386.4451 403.7772 417.1379 421.2779 424.6423 441.3209 490.6146 545.7977 547.8481 583.0223 623.5280 644.1579 655.5327 666.6401 686.5566 712.4357 731.8465 765.8571 794.7639 821.0408 839.5522 852.1552 862.6704 879.9319 887.9588 901.2242 907.1467 919.4579 935.9390 960.3727 965.8165 971.3350 989.5314 991.7684 998.3744 1017.7925 1022.0812 1025.6308 1042.0234 1064.1663 1090.9708 1103.2818 1117.6352 1126.4894 1134.1217 1145.9444 1186.2960 1203.6111 1208.3274 1213.6456 1227.0756 1238.1011 1244.1680 1257.6736 1277.3292 1279.7718 1289.7327 1316.1887 1322.9210 1333.7969 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AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44ClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C17H22ClN3O)] 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 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44ClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_trans/water/CONF2 #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 metconazole_trans CONF28 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 35 16 14 14 14 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 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 2 2 2 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 14.2400000 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 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 646 A 624 A 624 985 646 85 85 1958.6769674074 44 44 44 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 -0.0546148327 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.940272 0.000000 9.131201 2.796594 0.000000 8.394758 3.751151 1.362537 0.000000 10.157484 4.058960 2.196990 2.261081 0.000000 8.335160 1.446479 2.520884 3.372040 4.412114 0.000000 8.981978 2.398846 3.873816 4.826794 5.810104 1.566141 0.000000 6.777473 2.442250 3.314171 3.592994 5.065547 1.568258 2.492178 0.000000 8.245937 2.880410 4.919570 5.676679 6.710940 2.399012 1.543435 2.476780 0.000000 6.734709 3.183935 4.745056 5.142282 6.514180 2.478897 2.444873 1.557130 1.536270 0.000000 9.012473 2.422198 1.462664 2.489235 3.613434 1.545445 2.578918 2.657887 3.809399 3.839520 0.000000 6.074388 3.769092 3.538645 3.354777 5.341231 2.652407 3.521211 1.545677 3.702993 2.576145 3.013607 0.000000 10.459459 2.768234 4.406097 5.603822 6.078465 2.593782 1.533516 3.864009 2.550200 3.817568 3.241711 4.968262 0.000000 9.063273 3.772156 4.412405 5.218046 6.550821 2.570145 1.541632 3.167733 2.531461 3.078382 2.960776 3.568339 2.493191 0.000000 4.563791 4.878605 4.827211 4.372294 6.348608 3.968097 4.748972 2.528046 4.518798 3.074292 4.490159 1.510863 6.241665 4.805787 0.000000 10.129490 3.057379 1.343456 2.206391 1.328262 3.357224 4.626225 4.314085 5.655228 5.666694 2.512989 4.775112 4.790314 5.384523 5.987707 0.000000 4.027104 5.228051 5.120607 4.438896 6.202297 4.640731 5.668301 3.212743 5.368646 3.909808 5.149617 2.524781 7.075861 5.976892 1.401118 6.104606 0.000000 4.029060 5.942629 6.054561 5.661343 7.699769 4.923885 5.353318 3.504337 4.937794 3.507000 5.513354 2.540244 6.885861 5.142059 1.398252 7.267400 2.401911 0.000000 2.735211 6.483951 6.489835 5.738350 7.427295 5.961464 6.892445 4.472062 6.402084 4.886824 6.538433 3.815223 8.318641 7.170042 2.436788 7.428021 1.392645 2.788317 0.000000 2.734213 7.080325 7.258951 6.740014 8.730878 6.188678 6.635166 4.689757 6.043161 4.568954 6.833734 3.827403 8.158057 6.485393 2.436191 8.421277 2.787236 1.395531 2.426493 0.000000 9.098232 4.331938 2.097605 1.321823 1.361302 4.338761 5.834469 4.631589 6.652366 6.171890 3.514196 4.553926 6.422325 6.390802 5.416285 2.097687 5.209121 6.760934 6.400359 7.730278 0.000000 1.771434 7.293668 7.423994 6.752379 8.592405 6.608630 7.291651 5.063533 6.676930 5.145154 7.251023 4.302993 8.781297 7.367178 2.792357 8.470699 2.395707 2.396580 1.391763 1.389302 7.555912 0.000000 6.547477 2.407103 3.385050 3.492349 4.721564 2.151706 3.310390 1.093950 3.131873 2.185270 3.171733 2.129828 4.492286 4.204493 2.698152 4.179342 2.870386 3.859157 4.084943 4.839615 4.296136 4.910219 0.000000 8.663876 2.652013 5.158135 5.979133 6.687997 2.756294 2.165006 2.962836 1.093181 2.176069 4.239220 4.397355 2.662934 3.459882 5.143554 5.666290 5.772821 5.681402 6.766704 6.689500 6.788672 7.158861 3.283811 0.000000 8.599900 3.926217 5.886081 6.650752 7.748768 3.380811 2.195417 3.410286 1.093245 2.203443 4.665489 4.427936 2.944345 2.685512 5.130100 6.652016 6.095443 5.279447 7.025935 6.325001 7.679201 7.107616 4.132960 1.764199 0.000000 6.381452 4.133013 5.304092 5.589379 7.210284 3.167327 2.929980 2.179632 2.168034 1.092863 4.293449 2.554602 4.377056 3.007727 2.858403 6.368789 3.958614 2.880634 4.823245 3.978240 6.731800 4.810370 2.964751 3.038718 2.400466 0.000000 6.265078 3.643789 5.423848 5.712594 6.967171 3.289839 3.381119 2.210587 2.197331 1.091523 4.709669 3.207362 4.602310 4.147110 3.272886 6.239898 3.807063 3.646139 4.564268 4.430348 6.620810 4.819420 2.348642 2.410894 2.746957 1.753173 0.000000 8.696575 3.375234 2.073552 2.632152 4.236063 2.197147 2.969403 2.856482 4.161605 3.993128 1.086615 2.666711 3.850168 2.798965 4.151945 3.307468 4.980859 5.041597 6.343641 6.394249 3.846826 6.929599 3.550159 4.808348 4.886616 4.174148 4.942221 0.000000 10.061679 2.746909 2.050214 3.283077 3.906842 2.157189 2.678479 3.553049 4.122368 4.511970 1.089594 4.030339 2.817047 3.015052 5.524722 2.648623 6.227703 6.472694 7.613551 7.819594 4.111926 8.297204 4.092364 4.482415 4.872075 4.973529 5.418057 1.761855 0.000000 6.531356 4.271897 3.958825 3.924101 5.962162 2.932447 3.392058 2.178547 3.725461 2.812032 3.124962 1.092014 4.848739 2.972979 2.137951 5.263052 3.401525 2.632340 4.564527 4.020286 5.214273 4.788262 3.045736 4.613321 4.246581 2.451241 3.642506 2.494232 3.991539 0.000000 6.507590 3.868202 2.868174 2.397950 4.531935 2.867473 4.026386 2.166271 4.484628 3.510742 2.726702 1.089819 5.323999 4.100203 2.126655 4.123428 2.718260 3.305075 4.065861 4.485388 3.610474 4.766637 2.466469 5.085374 5.298895 3.617507 4.116572 2.340242 3.793520 1.760613 0.000000 10.661250 2.447528 4.567508 5.783668 5.937069 2.853721 2.188758 4.091307 2.787649 4.056141 3.666164 5.397160 1.090607 3.465213 6.588693 4.707132 7.248040 7.334476 8.461036 8.537894 6.431055 9.024847 4.476627 2.452370 3.311281 4.816422 4.636966 4.472696 3.296408 5.476348 5.718710 0.000000 10.944078 3.782874 5.449559 6.621126 7.164652 3.528136 2.157854 4.612488 2.816139 4.247409 4.203806 5.662593 1.094326 2.694139 6.861297 5.868463 7.794856 7.326467 8.977908 8.572197 7.488956 9.306347 5.318825 2.979965 2.789434 4.650950 5.005184 4.661211 3.749684 5.403916 6.137672 1.767186 0.000000 11.057917 3.123313 4.092332 5.373004 5.709629 2.895196 2.189378 4.354856 3.509946 4.605501 2.987250 5.268745 1.094303 2.758228 6.667042 4.382988 7.500663 7.384295 8.811351 8.713748 6.138337 9.333900 4.987211 3.691617 3.932487 5.105509 5.466548 3.583944 2.235739 5.092942 5.433594 1.771426 1.764051 0.000000 9.742679 4.077487 4.132291 4.997402 6.253912 2.895846 2.193680 3.761802 3.495265 4.012441 2.701608 3.972651 2.733468 1.093080 5.342161 5.068466 6.481834 5.774283 7.741704 7.155911 6.141708 8.012848 4.752028 4.315523 3.726352 3.974973 5.094065 2.418940 2.504085 3.332563 4.246469 3.761235 3.022446 2.544780 0.000000 9.611126 4.550327 5.463473 6.308247 7.570421 3.506974 2.160182 4.039404 2.772240 3.579131 4.006570 4.494094 2.714234 1.093610 5.589651 6.364876 6.808179 5.724690 7.918065 7.000471 7.467171 7.981042 5.062645 3.672849 2.487213 3.387009 4.562912 3.868955 3.919817 3.835561 5.125374 3.711379 2.453504 3.093299 1.763473 0.000000 8.148901 4.171872 4.547073 5.084455 6.726129 2.808538 2.208886 2.869217 2.791382 2.782371 3.195475 2.874117 3.471593 1.090452 3.974232 5.688745 5.248738 4.165620 6.376897 5.512441 6.344994 6.466199 3.962830 3.838729 2.947100 2.400959 3.847915 2.758599 3.557880 2.092437 3.529641 4.348361 3.712486 3.773214 1.766724 1.762180 0.000000 8.552110 0.965005 2.629457 3.325781 3.531358 1.977048 3.232749 2.511380 3.555963 3.498175 2.726417 3.714307 3.730228 4.509640 4.670728 2.792883 4.771174 5.864744 5.999004 6.910917 3.736719 6.947909 2.080441 3.299929 4.640827 4.462711 3.783930 3.638694 3.253130 4.423684 3.663027 3.374678 4.745544 4.021062 4.793465 5.360842 4.745993 0.000000 10.919721 2.990371 2.128762 3.232923 2.153164 3.521317 4.529215 4.739531 5.618766 5.911817 2.821325 5.424235 4.345440 5.393496 6.707344 1.077961 6.910498 7.934983 8.243481 9.130067 3.154338 9.245327 4.673551 5.519145 6.564861 6.673457 6.501624 3.751459 2.570873 5.827457 4.916517 4.151396 5.394112 3.851159 5.049539 6.268456 5.891409 2.958703 0.000000 4.875975 4.767949 4.492416 3.732941 5.293490 4.391791 5.638877 3.167470 5.487532 4.168132 4.789947 2.719835 6.926019 6.128766 2.153792 5.332539 1.084949 3.387932 2.140819 3.872160 4.321201 3.376833 2.563241 5.758896 6.351528 4.457843 4.092086 4.778013 5.863305 3.746894 2.583326 6.994534 7.755018 7.275293 6.538241 7.045310 5.543969 4.158600 6.179061 0.000000 4.876796 6.084276 6.232948 6.000595 8.076472 4.914399 5.062354 3.680887 4.712547 3.472063 5.468064 2.747844 6.578075 4.584100 2.151610 7.499164 3.388401 1.084392 3.872674 2.142640 7.202033 3.376398 4.297624 5.596605 4.877651 2.592374 3.823212 4.893198 6.322240 2.401155 3.605580 7.156410 6.894363 7.062492 5.224441 5.041532 3.542451 6.171885 8.085832 4.289570 0.000000 2.873267 6.993306 6.962003 6.122737 7.602764 6.645577 7.685657 5.217694 7.188955 5.710578 7.195874 4.681063 9.050922 8.083164 3.418325 7.767543 2.156925 3.871158 1.082852 3.406111 6.583670 2.154614 4.649051 7.435838 7.871233 5.770402 5.290961 7.086531 8.273248 5.517328 4.787083 9.097720 9.763303 9.532762 8.630793 8.862948 7.344269 6.391857 8.610866 2.472248 4.955502 0.000000 2.872749 7.950624 8.196990 7.721746 9.752200 7.002504 7.271843 5.544594 6.613719 5.221711 7.665611 4.697918 8.786426 6.982536 3.417079 9.391890 3.870029 2.158960 3.406512 1.082797 8.753927 2.152449 5.790486 7.308915 6.734200 4.483937 5.083224 7.165974 8.605932 4.707210 5.409953 9.222187 9.092553 9.370941 7.682002 7.367382 5.976311 7.854273 10.070430 4.954944 2.473546 4.298571 0.000000 8.987442 5.279400 3.137445 2.099868 2.153461 5.273809 6.795987 5.349439 7.522611 6.892057 4.504916 5.092832 7.462967 7.306032 5.721592 3.140217 5.308574 7.053869 6.351793 7.884579 1.078956 7.562167 4.918745 7.664875 8.551247 7.403489 7.256069 4.712865 5.155160 5.804074 4.097559 7.463979 8.524933 7.205591 7.077934 8.393147 7.157363 4.597271 4.168343 4.378509 7.597557 6.395762 8.919770 0.000000 C17H22ClN3O 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 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44ClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4012353 0.1398686 0.1125698 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= 624 RedAO= T EigKep= 1.23D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 9.20D-07 NBFU= 622 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= 639 637 638 638 639 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1361.06514711583 -1361.06514712 1 1.355965312764e+03 -7.104508400576e+03 2.428848052654e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830302963 LenY= 2829885001 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. PT588.700S Tue Jul 27 00:45:36 2021 GINC-CIBELES25 PAULAPLA 27-Jul-2021 0 Wavefunction metconazole_trans CONF28 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1361.0651471 RMSD=1.817e-09 Dipole=-1.6385124,0.6004197,-1.0750954 Quadrupole=0.8795094,-9.7506771,8.8711677,-7.5253784,5.9534594,-2.393819 PG=C01 [X(C17H22Cl1N3O1)] 0 4.8628725042 3.623493407 1.1754859041 0 -2.4888081918 -1.4636848253 1.1321733238 0 -1.1105957674 -3.0098281644 -0.746897436 0 0.2451802993 -3.0852760505 -0.8595304272 0 -0.5580781061 -4.9114441146 0.2045996805 0 -2.0969588891 -0.7865153254 -0.0844598815 0 -3.2790745174 0.1837136331 -0.4221821163 0 -0.8782570813 0.1438102891 0.2452285366 0 -3.0321224499 1.3143274412 0.5990516876 0 -1.5097371629 1.5202297849 0.6076586174 0 -1.8940214998 -1.8542697507 -1.1831489641 0 0.2163506489 0.2693132497 -0.8388380849 0 -4.6638000432 -0.452250199 -0.2496837467 0 -3.1716548872 0.7294801374 -1.8599680211 0 1.3786796785 1.1080106126 -0.3610476704 0 -1.5632094779 -4.1009615024 -0.1070212357 0 2.2870389123 0.5876581434 0.5702140422 0 1.5699870806 2.4186446696 -0.8090975022 0 3.3542992156 1.3456229472 1.0455091107 0 2.6318582719 3.19711547 -0.3465837938 0 0.5228594185 -4.2395960889 -0.2784500193 0 3.5103287474 2.6474883607 0.5788139928 0 -0.3907522925 -0.2837386836 1.1262892548 0 -3.3817267548 0.9923616828 1.5835106912 0 -3.5803611781 2.2224407334 0.3345714722 0 -1.2290298258 2.2589272704 -0.1472450977 0 -1.1466681373 1.896028629 1.5659790116 0 -1.4178890459 -1.4419226305 -2.0685864547 0 -2.8686514961 -2.2453271791 -1.4736401937 0 -0.2009141598 0.7112493594 -1.7460739292 0 0.5855617457 -0.7233793352 -1.0956464603 0 -4.8208453307 -0.8172439704 0.7659636372 0 -5.4336381079 0.2959130418 -0.462170172 0 -4.816715499 -1.285413794 -0.9424711207 0 -3.3285558889 -0.0576840287 -2.6019782328 0 -3.9483669091 1.4842145588 -2.0118775395 0 -2.2100217798 1.200498463 -2.0660954365 0 -1.7008286645 -1.8469858198 1.5364047992 0 -2.6092110712 -4.2657607868 0.0947754303 0 2.1609137858 -0.4279814642 0.9303299179 0 0.8828099696 2.8432661612 -1.532554544 0 4.0517045122 0.9302783733 1.762226278 0 2.7695941975 4.210475388 -0.7023655148 0 1.5339528422 -4.6094046461 -0.2071930613 Gaussian 16 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C17H22ClN3O)] 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 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44ClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_trans/water/CONF2 #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 metconazole_trans CONF28 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 35 16 14 14 14 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 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 2 2 2 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 14.2400000 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 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 646 A 624 A 624 985 646 85 85 1958.6769674074 44 44 44 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 -0.0546148327 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.940272 0.000000 9.131201 2.796594 0.000000 8.394758 3.751151 1.362537 0.000000 10.157484 4.058960 2.196990 2.261081 0.000000 8.335160 1.446479 2.520884 3.372040 4.412114 0.000000 8.981978 2.398846 3.873816 4.826794 5.810104 1.566141 0.000000 6.777473 2.442250 3.314171 3.592994 5.065547 1.568258 2.492178 0.000000 8.245937 2.880410 4.919570 5.676679 6.710940 2.399012 1.543435 2.476780 0.000000 6.734709 3.183935 4.745056 5.142282 6.514180 2.478897 2.444873 1.557130 1.536270 0.000000 9.012473 2.422198 1.462664 2.489235 3.613434 1.545445 2.578918 2.657887 3.809399 3.839520 0.000000 6.074388 3.769092 3.538645 3.354777 5.341231 2.652407 3.521211 1.545677 3.702993 2.576145 3.013607 0.000000 10.459459 2.768234 4.406097 5.603822 6.078465 2.593782 1.533516 3.864009 2.550200 3.817568 3.241711 4.968262 0.000000 9.063273 3.772156 4.412405 5.218046 6.550821 2.570145 1.541632 3.167733 2.531461 3.078382 2.960776 3.568339 2.493191 0.000000 4.563791 4.878605 4.827211 4.372294 6.348608 3.968097 4.748972 2.528046 4.518798 3.074292 4.490159 1.510863 6.241665 4.805787 0.000000 10.129490 3.057379 1.343456 2.206391 1.328262 3.357224 4.626225 4.314085 5.655228 5.666694 2.512989 4.775112 4.790314 5.384523 5.987707 0.000000 4.027104 5.228051 5.120607 4.438896 6.202297 4.640731 5.668301 3.212743 5.368646 3.909808 5.149617 2.524781 7.075861 5.976892 1.401118 6.104606 0.000000 4.029060 5.942629 6.054561 5.661343 7.699769 4.923885 5.353318 3.504337 4.937794 3.507000 5.513354 2.540244 6.885861 5.142059 1.398252 7.267400 2.401911 0.000000 2.735211 6.483951 6.489835 5.738350 7.427295 5.961464 6.892445 4.472062 6.402084 4.886824 6.538433 3.815223 8.318641 7.170042 2.436788 7.428021 1.392645 2.788317 0.000000 2.734213 7.080325 7.258951 6.740014 8.730878 6.188678 6.635166 4.689757 6.043161 4.568954 6.833734 3.827403 8.158057 6.485393 2.436191 8.421277 2.787236 1.395531 2.426493 0.000000 9.098232 4.331938 2.097605 1.321823 1.361302 4.338761 5.834469 4.631589 6.652366 6.171890 3.514196 4.553926 6.422325 6.390802 5.416285 2.097687 5.209121 6.760934 6.400359 7.730278 0.000000 1.771434 7.293668 7.423994 6.752379 8.592405 6.608630 7.291651 5.063533 6.676930 5.145154 7.251023 4.302993 8.781297 7.367178 2.792357 8.470699 2.395707 2.396580 1.391763 1.389302 7.555912 0.000000 6.547477 2.407103 3.385050 3.492349 4.721564 2.151706 3.310390 1.093950 3.131873 2.185270 3.171733 2.129828 4.492286 4.204493 2.698152 4.179342 2.870386 3.859157 4.084943 4.839615 4.296136 4.910219 0.000000 8.663876 2.652013 5.158135 5.979133 6.687997 2.756294 2.165006 2.962836 1.093181 2.176069 4.239220 4.397355 2.662934 3.459882 5.143554 5.666290 5.772821 5.681402 6.766704 6.689500 6.788672 7.158861 3.283811 0.000000 8.599900 3.926217 5.886081 6.650752 7.748768 3.380811 2.195417 3.410286 1.093245 2.203443 4.665489 4.427936 2.944345 2.685512 5.130100 6.652016 6.095443 5.279447 7.025935 6.325001 7.679201 7.107616 4.132960 1.764199 0.000000 6.381452 4.133013 5.304092 5.589379 7.210284 3.167327 2.929980 2.179632 2.168034 1.092863 4.293449 2.554602 4.377056 3.007727 2.858403 6.368789 3.958614 2.880634 4.823245 3.978240 6.731800 4.810370 2.964751 3.038718 2.400466 0.000000 6.265078 3.643789 5.423848 5.712594 6.967171 3.289839 3.381119 2.210587 2.197331 1.091523 4.709669 3.207362 4.602310 4.147110 3.272886 6.239898 3.807063 3.646139 4.564268 4.430348 6.620810 4.819420 2.348642 2.410894 2.746957 1.753173 0.000000 8.696575 3.375234 2.073552 2.632152 4.236063 2.197147 2.969403 2.856482 4.161605 3.993128 1.086615 2.666711 3.850168 2.798965 4.151945 3.307468 4.980859 5.041597 6.343641 6.394249 3.846826 6.929599 3.550159 4.808348 4.886616 4.174148 4.942221 0.000000 10.061679 2.746909 2.050214 3.283077 3.906842 2.157189 2.678479 3.553049 4.122368 4.511970 1.089594 4.030339 2.817047 3.015052 5.524722 2.648623 6.227703 6.472694 7.613551 7.819594 4.111926 8.297204 4.092364 4.482415 4.872075 4.973529 5.418057 1.761855 0.000000 6.531356 4.271897 3.958825 3.924101 5.962162 2.932447 3.392058 2.178547 3.725461 2.812032 3.124962 1.092014 4.848739 2.972979 2.137951 5.263052 3.401525 2.632340 4.564527 4.020286 5.214273 4.788262 3.045736 4.613321 4.246581 2.451241 3.642506 2.494232 3.991539 0.000000 6.507590 3.868202 2.868174 2.397950 4.531935 2.867473 4.026386 2.166271 4.484628 3.510742 2.726702 1.089819 5.323999 4.100203 2.126655 4.123428 2.718260 3.305075 4.065861 4.485388 3.610474 4.766637 2.466469 5.085374 5.298895 3.617507 4.116572 2.340242 3.793520 1.760613 0.000000 10.661250 2.447528 4.567508 5.783668 5.937069 2.853721 2.188758 4.091307 2.787649 4.056141 3.666164 5.397160 1.090607 3.465213 6.588693 4.707132 7.248040 7.334476 8.461036 8.537894 6.431055 9.024847 4.476627 2.452370 3.311281 4.816422 4.636966 4.472696 3.296408 5.476348 5.718710 0.000000 10.944078 3.782874 5.449559 6.621126 7.164652 3.528136 2.157854 4.612488 2.816139 4.247409 4.203806 5.662593 1.094326 2.694139 6.861297 5.868463 7.794856 7.326467 8.977908 8.572197 7.488956 9.306347 5.318825 2.979965 2.789434 4.650950 5.005184 4.661211 3.749684 5.403916 6.137672 1.767186 0.000000 11.057917 3.123313 4.092332 5.373004 5.709629 2.895196 2.189378 4.354856 3.509946 4.605501 2.987250 5.268745 1.094303 2.758228 6.667042 4.382988 7.500663 7.384295 8.811351 8.713748 6.138337 9.333900 4.987211 3.691617 3.932487 5.105509 5.466548 3.583944 2.235739 5.092942 5.433594 1.771426 1.764051 0.000000 9.742679 4.077487 4.132291 4.997402 6.253912 2.895846 2.193680 3.761802 3.495265 4.012441 2.701608 3.972651 2.733468 1.093080 5.342161 5.068466 6.481834 5.774283 7.741704 7.155911 6.141708 8.012848 4.752028 4.315523 3.726352 3.974973 5.094065 2.418940 2.504085 3.332563 4.246469 3.761235 3.022446 2.544780 0.000000 9.611126 4.550327 5.463473 6.308247 7.570421 3.506974 2.160182 4.039404 2.772240 3.579131 4.006570 4.494094 2.714234 1.093610 5.589651 6.364876 6.808179 5.724690 7.918065 7.000471 7.467171 7.981042 5.062645 3.672849 2.487213 3.387009 4.562912 3.868955 3.919817 3.835561 5.125374 3.711379 2.453504 3.093299 1.763473 0.000000 8.148901 4.171872 4.547073 5.084455 6.726129 2.808538 2.208886 2.869217 2.791382 2.782371 3.195475 2.874117 3.471593 1.090452 3.974232 5.688745 5.248738 4.165620 6.376897 5.512441 6.344994 6.466199 3.962830 3.838729 2.947100 2.400959 3.847915 2.758599 3.557880 2.092437 3.529641 4.348361 3.712486 3.773214 1.766724 1.762180 0.000000 8.552110 0.965005 2.629457 3.325781 3.531358 1.977048 3.232749 2.511380 3.555963 3.498175 2.726417 3.714307 3.730228 4.509640 4.670728 2.792883 4.771174 5.864744 5.999004 6.910917 3.736719 6.947909 2.080441 3.299929 4.640827 4.462711 3.783930 3.638694 3.253130 4.423684 3.663027 3.374678 4.745544 4.021062 4.793465 5.360842 4.745993 0.000000 10.919721 2.990371 2.128762 3.232923 2.153164 3.521317 4.529215 4.739531 5.618766 5.911817 2.821325 5.424235 4.345440 5.393496 6.707344 1.077961 6.910498 7.934983 8.243481 9.130067 3.154338 9.245327 4.673551 5.519145 6.564861 6.673457 6.501624 3.751459 2.570873 5.827457 4.916517 4.151396 5.394112 3.851159 5.049539 6.268456 5.891409 2.958703 0.000000 4.875975 4.767949 4.492416 3.732941 5.293490 4.391791 5.638877 3.167470 5.487532 4.168132 4.789947 2.719835 6.926019 6.128766 2.153792 5.332539 1.084949 3.387932 2.140819 3.872160 4.321201 3.376833 2.563241 5.758896 6.351528 4.457843 4.092086 4.778013 5.863305 3.746894 2.583326 6.994534 7.755018 7.275293 6.538241 7.045310 5.543969 4.158600 6.179061 0.000000 4.876796 6.084276 6.232948 6.000595 8.076472 4.914399 5.062354 3.680887 4.712547 3.472063 5.468064 2.747844 6.578075 4.584100 2.151610 7.499164 3.388401 1.084392 3.872674 2.142640 7.202033 3.376398 4.297624 5.596605 4.877651 2.592374 3.823212 4.893198 6.322240 2.401155 3.605580 7.156410 6.894363 7.062492 5.224441 5.041532 3.542451 6.171885 8.085832 4.289570 0.000000 2.873267 6.993306 6.962003 6.122737 7.602764 6.645577 7.685657 5.217694 7.188955 5.710578 7.195874 4.681063 9.050922 8.083164 3.418325 7.767543 2.156925 3.871158 1.082852 3.406111 6.583670 2.154614 4.649051 7.435838 7.871233 5.770402 5.290961 7.086531 8.273248 5.517328 4.787083 9.097720 9.763303 9.532762 8.630793 8.862948 7.344269 6.391857 8.610866 2.472248 4.955502 0.000000 2.872749 7.950624 8.196990 7.721746 9.752200 7.002504 7.271843 5.544594 6.613719 5.221711 7.665611 4.697918 8.786426 6.982536 3.417079 9.391890 3.870029 2.158960 3.406512 1.082797 8.753927 2.152449 5.790486 7.308915 6.734200 4.483937 5.083224 7.165974 8.605932 4.707210 5.409953 9.222187 9.092553 9.370941 7.682002 7.367382 5.976311 7.854273 10.070430 4.954944 2.473546 4.298571 0.000000 8.987442 5.279400 3.137445 2.099868 2.153461 5.273809 6.795987 5.349439 7.522611 6.892057 4.504916 5.092832 7.462967 7.306032 5.721592 3.140217 5.308574 7.053869 6.351793 7.884579 1.078956 7.562167 4.918745 7.664875 8.551247 7.403489 7.256069 4.712865 5.155160 5.804074 4.097559 7.463979 8.524933 7.205591 7.077934 8.393147 7.157363 4.597271 4.168343 4.378509 7.597557 6.395762 8.919770 0.000000 C17H22ClN3O 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 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44ClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4012353 0.1398686 0.1125698 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= 624 RedAO= T EigKep= 1.23D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 9.20D-07 NBFU= 622 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= 639 637 638 638 639 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1361.06514711583 -1361.06514712 1 1.355965312764e+03 -7.104508400576e+03 2.428848052654e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830302963 LenY= 2829885001 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 5.0865 243.75 0.0085 0.000 84 86 -0.15343 84 87 -0.32196 85 86 0.56628 85 87 -0.22043 -1360.87822238 2 Singlet-A 5.5895 221.81 0.2307 0.000 84 86 0.25925 85 86 0.26198 85 87 0.59320 3 Singlet-A 5.7950 213.95 0.0003 0.000 85 88 -0.13209 85 89 0.50327 85 90 -0.40401 85 91 0.20122 4 Singlet-A 5.8828 210.76 0.0005 0.000 85 88 0.68786 5 Singlet-A 6.0511 204.90 0.0026 0.000 85 89 0.34844 85 90 0.55489 85 91 0.24488 6 Singlet-A 6.2625 197.98 0.0078 0.000 82 86 -0.10453 83 86 0.68200 7 Singlet-A 6.3460 195.37 0.3200 0.000 83 86 -0.13432 84 86 0.27385 84 87 0.48523 85 86 0.26976 85 87 -0.18746 8 Singlet-A 6.3677 194.71 0.0452 0.000 82 87 -0.12328 83 87 0.66705 84 86 -0.12629 9 Singlet-A 6.3830 194.24 0.0101 0.000 81 88 0.13128 85 89 -0.28644 85 91 0.54085 85 92 -0.24435 10 Singlet-A 6.3903 194.02 0.0186 0.000 80 88 0.22736 81 88 0.60484 84 87 -0.10065 85 91 -0.12330 PT35914S Tue Jul 27 01:24:00 2021 GINC-CIBELES25 PAULAPLA 27-Jul-2021 0 Electronic spectrum metconazole_trans CONF28 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1361.0651471 RMSD=1.607e-09 PG=C01 [X(C17H22Cl1N3O1)] 0 4.8628725042 3.623493407 1.1754859041 0 -2.4888081918 -1.4636848253 1.1321733238 0 -1.1105957674 -3.0098281644 -0.746897436 0 0.2451802993 -3.0852760505 -0.8595304272 0 -0.5580781061 -4.9114441146 0.2045996805 0 -2.0969588891 -0.7865153254 -0.0844598815 0 -3.2790745174 0.1837136331 -0.4221821163 0 -0.8782570813 0.1438102891 0.2452285366 0 -3.0321224499 1.3143274412 0.5990516876 0 -1.5097371629 1.5202297849 0.6076586174 0 -1.8940214998 -1.8542697507 -1.1831489641 0 0.2163506489 0.2693132497 -0.8388380849 0 -4.6638000432 -0.452250199 -0.2496837467 0 -3.1716548872 0.7294801374 -1.8599680211 0 1.3786796785 1.1080106126 -0.3610476704 0 -1.5632094779 -4.1009615024 -0.1070212357 0 2.2870389123 0.5876581434 0.5702140422 0 1.5699870806 2.4186446696 -0.8090975022 0 3.3542992156 1.3456229472 1.0455091107 0 2.6318582719 3.19711547 -0.3465837938 0 0.5228594185 -4.2395960889 -0.2784500193 0 3.5103287474 2.6474883607 0.5788139928 0 -0.3907522925 -0.2837386836 1.1262892548 0 -3.3817267548 0.9923616828 1.5835106912 0 -3.5803611781 2.2224407334 0.3345714722 0 -1.2290298258 2.2589272704 -0.1472450977 0 -1.1466681373 1.896028629 1.5659790116 0 -1.4178890459 -1.4419226305 -2.0685864547 0 -2.8686514961 -2.2453271791 -1.4736401937 0 -0.2009141598 0.7112493594 -1.7460739292 0 0.5855617457 -0.7233793352 -1.0956464603 0 -4.8208453307 -0.8172439704 0.7659636372 0 -5.4336381079 0.2959130418 -0.462170172 0 -4.816715499 -1.285413794 -0.9424711207 0 -3.3285558889 -0.0576840287 -2.6019782328 0 -3.9483669091 1.4842145588 -2.0118775395 0 -2.2100217798 1.200498463 -2.0660954365 0 -1.7008286645 -1.8469858198 1.5364047992 0 -2.6092110712 -4.2657607868 0.0947754303 0 2.1609137858 -0.4279814642 0.9303299179 0 0.8828099696 2.8432661612 -1.532554544 0 4.0517045122 0.9302783733 1.762226278 0 2.7695941975 4.210475388 -0.7023655148 0 1.5339528422 -4.6094046461 -0.2071930613 Gaussian 16 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C17H22ClN3O)] 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 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44ClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_trans/water/CONF2 #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 metconazole_trans CONF28 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 35 16 14 14 14 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 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 2 2 2 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 14.2400000 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 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 1196 A 1064 A 1064 1535 1196 85 85 1958.6769674074 44 44 44 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 -0.0546148327 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.940272 0.000000 9.131201 2.796594 0.000000 8.394758 3.751151 1.362537 0.000000 10.157484 4.058960 2.196990 2.261081 0.000000 8.335160 1.446479 2.520884 3.372040 4.412114 0.000000 8.981978 2.398846 3.873816 4.826794 5.810104 1.566141 0.000000 6.777473 2.442250 3.314171 3.592994 5.065547 1.568258 2.492178 0.000000 8.245937 2.880410 4.919570 5.676679 6.710940 2.399012 1.543435 2.476780 0.000000 6.734709 3.183935 4.745056 5.142282 6.514180 2.478897 2.444873 1.557130 1.536270 0.000000 9.012473 2.422198 1.462664 2.489235 3.613434 1.545445 2.578918 2.657887 3.809399 3.839520 0.000000 6.074388 3.769092 3.538645 3.354777 5.341231 2.652407 3.521211 1.545677 3.702993 2.576145 3.013607 0.000000 10.459459 2.768234 4.406097 5.603822 6.078465 2.593782 1.533516 3.864009 2.550200 3.817568 3.241711 4.968262 0.000000 9.063273 3.772156 4.412405 5.218046 6.550821 2.570145 1.541632 3.167733 2.531461 3.078382 2.960776 3.568339 2.493191 0.000000 4.563791 4.878605 4.827211 4.372294 6.348608 3.968097 4.748972 2.528046 4.518798 3.074292 4.490159 1.510863 6.241665 4.805787 0.000000 10.129490 3.057379 1.343456 2.206391 1.328262 3.357224 4.626225 4.314085 5.655228 5.666694 2.512989 4.775112 4.790314 5.384523 5.987707 0.000000 4.027104 5.228051 5.120607 4.438896 6.202297 4.640731 5.668301 3.212743 5.368646 3.909808 5.149617 2.524781 7.075861 5.976892 1.401118 6.104606 0.000000 4.029060 5.942629 6.054561 5.661343 7.699769 4.923885 5.353318 3.504337 4.937794 3.507000 5.513354 2.540244 6.885861 5.142059 1.398252 7.267400 2.401911 0.000000 2.735211 6.483951 6.489835 5.738350 7.427295 5.961464 6.892445 4.472062 6.402084 4.886824 6.538433 3.815223 8.318641 7.170042 2.436788 7.428021 1.392645 2.788317 0.000000 2.734213 7.080325 7.258951 6.740014 8.730878 6.188678 6.635166 4.689757 6.043161 4.568954 6.833734 3.827403 8.158057 6.485393 2.436191 8.421277 2.787236 1.395531 2.426493 0.000000 9.098232 4.331938 2.097605 1.321823 1.361302 4.338761 5.834469 4.631589 6.652366 6.171890 3.514196 4.553926 6.422325 6.390802 5.416285 2.097687 5.209121 6.760934 6.400359 7.730278 0.000000 1.771434 7.293668 7.423994 6.752379 8.592405 6.608630 7.291651 5.063533 6.676930 5.145154 7.251023 4.302993 8.781297 7.367178 2.792357 8.470699 2.395707 2.396580 1.391763 1.389302 7.555912 0.000000 6.547477 2.407103 3.385050 3.492349 4.721564 2.151706 3.310390 1.093950 3.131873 2.185270 3.171733 2.129828 4.492286 4.204493 2.698152 4.179342 2.870386 3.859157 4.084943 4.839615 4.296136 4.910219 0.000000 8.663876 2.652013 5.158135 5.979133 6.687997 2.756294 2.165006 2.962836 1.093181 2.176069 4.239220 4.397355 2.662934 3.459882 5.143554 5.666290 5.772821 5.681402 6.766704 6.689500 6.788672 7.158861 3.283811 0.000000 8.599900 3.926217 5.886081 6.650752 7.748768 3.380811 2.195417 3.410286 1.093245 2.203443 4.665489 4.427936 2.944345 2.685512 5.130100 6.652016 6.095443 5.279447 7.025935 6.325001 7.679201 7.107616 4.132960 1.764199 0.000000 6.381452 4.133013 5.304092 5.589379 7.210284 3.167327 2.929980 2.179632 2.168034 1.092863 4.293449 2.554602 4.377056 3.007727 2.858403 6.368789 3.958614 2.880634 4.823245 3.978240 6.731800 4.810370 2.964751 3.038718 2.400466 0.000000 6.265078 3.643789 5.423848 5.712594 6.967171 3.289839 3.381119 2.210587 2.197331 1.091523 4.709669 3.207362 4.602310 4.147110 3.272886 6.239898 3.807063 3.646139 4.564268 4.430348 6.620810 4.819420 2.348642 2.410894 2.746957 1.753173 0.000000 8.696575 3.375234 2.073552 2.632152 4.236063 2.197147 2.969403 2.856482 4.161605 3.993128 1.086615 2.666711 3.850168 2.798965 4.151945 3.307468 4.980859 5.041597 6.343641 6.394249 3.846826 6.929599 3.550159 4.808348 4.886616 4.174148 4.942221 0.000000 10.061679 2.746909 2.050214 3.283077 3.906842 2.157189 2.678479 3.553049 4.122368 4.511970 1.089594 4.030339 2.817047 3.015052 5.524722 2.648623 6.227703 6.472694 7.613551 7.819594 4.111926 8.297204 4.092364 4.482415 4.872075 4.973529 5.418057 1.761855 0.000000 6.531356 4.271897 3.958825 3.924101 5.962162 2.932447 3.392058 2.178547 3.725461 2.812032 3.124962 1.092014 4.848739 2.972979 2.137951 5.263052 3.401525 2.632340 4.564527 4.020286 5.214273 4.788262 3.045736 4.613321 4.246581 2.451241 3.642506 2.494232 3.991539 0.000000 6.507590 3.868202 2.868174 2.397950 4.531935 2.867473 4.026386 2.166271 4.484628 3.510742 2.726702 1.089819 5.323999 4.100203 2.126655 4.123428 2.718260 3.305075 4.065861 4.485388 3.610474 4.766637 2.466469 5.085374 5.298895 3.617507 4.116572 2.340242 3.793520 1.760613 0.000000 10.661250 2.447528 4.567508 5.783668 5.937069 2.853721 2.188758 4.091307 2.787649 4.056141 3.666164 5.397160 1.090607 3.465213 6.588693 4.707132 7.248040 7.334476 8.461036 8.537894 6.431055 9.024847 4.476627 2.452370 3.311281 4.816422 4.636966 4.472696 3.296408 5.476348 5.718710 0.000000 10.944078 3.782874 5.449559 6.621126 7.164652 3.528136 2.157854 4.612488 2.816139 4.247409 4.203806 5.662593 1.094326 2.694139 6.861297 5.868463 7.794856 7.326467 8.977908 8.572197 7.488956 9.306347 5.318825 2.979965 2.789434 4.650950 5.005184 4.661211 3.749684 5.403916 6.137672 1.767186 0.000000 11.057917 3.123313 4.092332 5.373004 5.709629 2.895196 2.189378 4.354856 3.509946 4.605501 2.987250 5.268745 1.094303 2.758228 6.667042 4.382988 7.500663 7.384295 8.811351 8.713748 6.138337 9.333900 4.987211 3.691617 3.932487 5.105509 5.466548 3.583944 2.235739 5.092942 5.433594 1.771426 1.764051 0.000000 9.742679 4.077487 4.132291 4.997402 6.253912 2.895846 2.193680 3.761802 3.495265 4.012441 2.701608 3.972651 2.733468 1.093080 5.342161 5.068466 6.481834 5.774283 7.741704 7.155911 6.141708 8.012848 4.752028 4.315523 3.726352 3.974973 5.094065 2.418940 2.504085 3.332563 4.246469 3.761235 3.022446 2.544780 0.000000 9.611126 4.550327 5.463473 6.308247 7.570421 3.506974 2.160182 4.039404 2.772240 3.579131 4.006570 4.494094 2.714234 1.093610 5.589651 6.364876 6.808179 5.724690 7.918065 7.000471 7.467171 7.981042 5.062645 3.672849 2.487213 3.387009 4.562912 3.868955 3.919817 3.835561 5.125374 3.711379 2.453504 3.093299 1.763473 0.000000 8.148901 4.171872 4.547073 5.084455 6.726129 2.808538 2.208886 2.869217 2.791382 2.782371 3.195475 2.874117 3.471593 1.090452 3.974232 5.688745 5.248738 4.165620 6.376897 5.512441 6.344994 6.466199 3.962830 3.838729 2.947100 2.400959 3.847915 2.758599 3.557880 2.092437 3.529641 4.348361 3.712486 3.773214 1.766724 1.762180 0.000000 8.552110 0.965005 2.629457 3.325781 3.531358 1.977048 3.232749 2.511380 3.555963 3.498175 2.726417 3.714307 3.730228 4.509640 4.670728 2.792883 4.771174 5.864744 5.999004 6.910917 3.736719 6.947909 2.080441 3.299929 4.640827 4.462711 3.783930 3.638694 3.253130 4.423684 3.663027 3.374678 4.745544 4.021062 4.793465 5.360842 4.745993 0.000000 10.919721 2.990371 2.128762 3.232923 2.153164 3.521317 4.529215 4.739531 5.618766 5.911817 2.821325 5.424235 4.345440 5.393496 6.707344 1.077961 6.910498 7.934983 8.243481 9.130067 3.154338 9.245327 4.673551 5.519145 6.564861 6.673457 6.501624 3.751459 2.570873 5.827457 4.916517 4.151396 5.394112 3.851159 5.049539 6.268456 5.891409 2.958703 0.000000 4.875975 4.767949 4.492416 3.732941 5.293490 4.391791 5.638877 3.167470 5.487532 4.168132 4.789947 2.719835 6.926019 6.128766 2.153792 5.332539 1.084949 3.387932 2.140819 3.872160 4.321201 3.376833 2.563241 5.758896 6.351528 4.457843 4.092086 4.778013 5.863305 3.746894 2.583326 6.994534 7.755018 7.275293 6.538241 7.045310 5.543969 4.158600 6.179061 0.000000 4.876796 6.084276 6.232948 6.000595 8.076472 4.914399 5.062354 3.680887 4.712547 3.472063 5.468064 2.747844 6.578075 4.584100 2.151610 7.499164 3.388401 1.084392 3.872674 2.142640 7.202033 3.376398 4.297624 5.596605 4.877651 2.592374 3.823212 4.893198 6.322240 2.401155 3.605580 7.156410 6.894363 7.062492 5.224441 5.041532 3.542451 6.171885 8.085832 4.289570 0.000000 2.873267 6.993306 6.962003 6.122737 7.602764 6.645577 7.685657 5.217694 7.188955 5.710578 7.195874 4.681063 9.050922 8.083164 3.418325 7.767543 2.156925 3.871158 1.082852 3.406111 6.583670 2.154614 4.649051 7.435838 7.871233 5.770402 5.290961 7.086531 8.273248 5.517328 4.787083 9.097720 9.763303 9.532762 8.630793 8.862948 7.344269 6.391857 8.610866 2.472248 4.955502 0.000000 2.872749 7.950624 8.196990 7.721746 9.752200 7.002504 7.271843 5.544594 6.613719 5.221711 7.665611 4.697918 8.786426 6.982536 3.417079 9.391890 3.870029 2.158960 3.406512 1.082797 8.753927 2.152449 5.790486 7.308915 6.734200 4.483937 5.083224 7.165974 8.605932 4.707210 5.409953 9.222187 9.092553 9.370941 7.682002 7.367382 5.976311 7.854273 10.070430 4.954944 2.473546 4.298571 0.000000 8.987442 5.279400 3.137445 2.099868 2.153461 5.273809 6.795987 5.349439 7.522611 6.892057 4.504916 5.092832 7.462967 7.306032 5.721592 3.140217 5.308574 7.053869 6.351793 7.884579 1.078956 7.562167 4.918745 7.664875 8.551247 7.403489 7.256069 4.712865 5.155160 5.804074 4.097559 7.463979 8.524933 7.205591 7.077934 8.393147 7.157363 4.597271 4.168343 4.378509 7.597557 6.395762 8.919770 0.000000 C17H22ClN3O 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 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44ClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4012353 0.1398686 0.1125698 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= 1064 RedAO= T EigKep= 1.24D-06 NBF= 1064 NBsUse= 1060 1.00D-06 EigRej= 8.79D-07 NBFU= 1060 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= 1177 1177 1177 1177 1177 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1361.07110252407 -1361.12687457856 -0.055772054492 -1361.12684072442 0.000033854141 -1361.12714783325 -0.000307108831 -1361.12717493006 -0.000027096815 -1361.12717835760 -0.000003427534 -1361.12717864183 -0.000000284229 -1361.12717866549 -0.000000023667 -1361.12717866915 -0.000000003658 -1361.12717866959 -0.000000000434 -1361.12717866946 0.000000000128 -1361.12717866948 -0.000000000021 -1361.12717867 12 1.355692038291e+03 -7.104590123290e+03 2.429141018287e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2828264135 LenY= 2826832523 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. PT24916.800S Tue Jul 27 01:51:51 2021 GINC-CIBELES25 PAULAPLA 27-Jul-2021 0 Single Point metconazole_transCONF28 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1361.1271787 RMSD=3.311e-09 Dipole=-1.655988,0.5734855,-1.0572575 Quadrupole=0.8572306,-9.7144468,8.8572163,-7.4719183,5.6368506,-2.4146405 PG=C01 [X(C17H22Cl1N3O1)] 0 4.8628725042 3.623493407 1.1754859041 0 -2.4888081918 -1.4636848253 1.1321733238 0 -1.1105957674 -3.0098281644 -0.746897436 0 0.2451802993 -3.0852760505 -0.8595304272 0 -0.5580781061 -4.9114441146 0.2045996805 0 -2.0969588891 -0.7865153254 -0.0844598815 0 -3.2790745174 0.1837136331 -0.4221821163 0 -0.8782570813 0.1438102891 0.2452285366 0 -3.0321224499 1.3143274412 0.5990516876 0 -1.5097371629 1.5202297849 0.6076586174 0 -1.8940214998 -1.8542697507 -1.1831489641 0 0.2163506489 0.2693132497 -0.8388380849 0 -4.6638000432 -0.452250199 -0.2496837467 0 -3.1716548872 0.7294801374 -1.8599680211 0 1.3786796785 1.1080106126 -0.3610476704 0 -1.5632094779 -4.1009615024 -0.1070212357 0 2.2870389123 0.5876581434 0.5702140422 0 1.5699870806 2.4186446696 -0.8090975022 0 3.3542992156 1.3456229472 1.0455091107 0 2.6318582719 3.19711547 -0.3465837938 0 0.5228594185 -4.2395960889 -0.2784500193 0 3.5103287474 2.6474883607 0.5788139928 0 -0.3907522925 -0.2837386836 1.1262892548 0 -3.3817267548 0.9923616828 1.5835106912 0 -3.5803611781 2.2224407334 0.3345714722 0 -1.2290298258 2.2589272704 -0.1472450977 0 -1.1466681373 1.896028629 1.5659790116 0 -1.4178890459 -1.4419226305 -2.0685864547 0 -2.8686514961 -2.2453271791 -1.4736401937 0 -0.2009141598 0.7112493594 -1.7460739292 0 0.5855617457 -0.7233793352 -1.0956464603 0 -4.8208453307 -0.8172439704 0.7659636372 0 -5.4336381079 0.2959130418 -0.462170172 0 -4.816715499 -1.285413794 -0.9424711207 0 -3.3285558889 -0.0576840287 -2.6019782328 0 -3.9483669091 1.4842145588 -2.0118775395 0 -2.2100217798 1.200498463 -2.0660954365 0 -1.7008286645 -1.8469858198 1.5364047992 0 -2.6092110712 -4.2657607868 0.0947754303 0 2.1609137858 -0.4279814642 0.9303299179 0 0.8828099696 2.8432661612 -1.532554544 0 4.0517045122 0.9302783733 1.762226278 0 2.7695941975 4.210475388 -0.7023655148 0 1.5339528422 -4.6094046461 -0.2071930613