Gaussian 16 GINC-CIBELES15 PAULAPLA Optimization metconazole_trans CONF15 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-2587740/Gau-14760.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2587740/" chk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_trans/water/CONF15/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 CONF15 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 1.7342 1.417 0.9699 1.3368 1.4531 1.3308 1.3101 1.3135 1.3426 1.5556 1.5646 1.5317 1.5331 1.5253 1.532 1.5465 1.5361 1.0935 1.5259 1.0923 1.092 1.0929 1.09 1.0877 1.0922 1.5036 1.092 1.091 1.0926 1.0886 1.0921 1.0903 1.0916 1.0914 1.3909 1.394 1.0786 1.3884 1.0831 1.3854 1.0838 1.3843 1.0815 1.3869 1.0815 1.0784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 107.44 122.8364 109.2582 127.8943 102.844 102.1945 105.7015 108.5928 109.2372 104.9665 111.6243 116.1494 100.9768 113.7691 112.0237 112.105 109.9203 107.9588 104.9304 117.6667 106.4828 111.7269 109.3198 106.4429 104.6186 109.9792 111.9648 110.8231 112.6027 106.9027 106.2542 110.1718 112.1108 109.7417 112.4763 106.1198 113.7978 106.0459 108.4763 111.75 109.2581 107.2472 111.2018 110.8287 110.7515 109.2851 108.0995 106.523 112.0979 112.651 109.692 107.9943 106.7718 107.3558 114.0673 111.9754 109.4566 107.3545 106.8629 106.7495 121.6004 120.2806 118.1075 110.7317 122.8266 126.4416 121.3963 119.8305 118.7726 121.436 119.8878 118.6759 119.0772 120.2115 120.7113 119.0442 120.2663 120.6894 114.9707 121.5777 123.4516 119.5858 119.4768 120.9372 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 175.0241 -72.7906 54.7895 -178.9395 -0.0627 40.5319 163.7787 -81.2994 -138.1245 -14.8776 100.0442 0.238 -179.6691 179.0422 -0.865 -0.1321 179.7961 -0.2942 179.6088 0.2682 -179.6585 76.5656 -43.7172 -166.5083 -38.1414 -158.4242 78.7847 -164.7751 74.9421 -47.849 -92.7979 142.2863 23.0492 19.8757 -105.0401 135.7228 143.6691 18.7533 -100.4838 -62.8622 177.059 58.535 -179.3922 60.529 -57.995 60.3355 -59.7433 -178.2673 42.4109 -76.6494 164.6517 163.8716 44.8114 -73.8875 -76.0513 164.8884 46.1896 -61.154 60.8995 -179.5846 -174.9476 -52.8941 66.6218 63.8391 -174.1073 -54.5915 -50.4075 71.7674 -170.0591 61.004 -176.821 -58.6476 -176.4338 -54.2588 63.9146 6.405 -112.4074 129.6541 134.9814 16.169 -101.7695 -107.464 133.7236 15.7851 -178.3795 59.845 -58.1597 60.1492 -61.6263 -179.631 -59.1214 179.1031 61.0984 -30.8316 88.263 -153.8512 87.6571 -153.2483 -35.3625 -152.6547 -33.56 84.3258 -107.2802 71.462 15.3896 -165.8683 130.9432 -50.3147 178.449 -1.8317 -0.3195 179.3998 -178.407 1.7979 0.3784 -179.4167 -0.0238 -179.9978 -179.746 0.2801 -0.092 179.9802 179.7054 -0.2223 -179.8394 0.3233 0.1344 -179.7029 179.8962 -0.2664 -0.1764 179.661 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1985.0509414800 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= 1.15D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 8.31D-07 NBFU= 622 Berny optimization. local minimum Step number 15 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00162 0.00199 0.00355 0.00386 0.00431 0.00489 0.00705 0.01098 0.01424 0.01594 0.01754 0.02184 0.02219 0.02227 0.02251 0.02263 0.02268 0.02275 0.02280 0.02283 0.02412 0.02658 0.02685 0.03670 0.03937 0.04178 0.04383 0.04489 0.04644 0.04792 0.05030 0.05190 0.05249 0.05404 0.05421 0.05491 0.05666 0.05687 0.05732 0.06250 0.06386 0.06669 0.07105 0.07295 0.07498 0.08088 0.09269 0.09533 0.09991 0.10240 0.10874 0.12773 0.13060 0.13144 0.15534 0.15613 0.15988 0.15995 0.16000 0.16000 0.16000 0.16002 0.16008 0.16023 0.16059 0.16104 0.16606 0.17009 0.17956 0.19879 0.20945 0.21991 0.22417 0.23235 0.23623 0.23877 0.24750 0.24843 0.25005 0.26026 0.27348 0.27932 0.28350 0.28754 0.29282 0.29423 0.29966 0.30201 0.30999 0.32987 0.34422 0.34522 0.34546 0.34551 0.34559 0.34587 0.34606 0.34613 0.34673 0.34753 0.34860 0.35016 0.35099 0.35233 0.35490 0.35553 0.35652 0.35813 0.35856 0.36163 0.36193 0.36668 0.39161 0.43093 0.43282 0.44590 0.47076 0.47608 0.48000 0.49949 0.50915 0.53589 0.53893 0.57162 0.59911 0.63789 -2.41699537e-08 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 3.34718 2.73706 1.83848 2.57519 2.77570 2.53404 2.50046 2.51247 2.56744 2.96301 2.97065 2.90190 2.91784 2.89733 2.91401 2.94156 2.92232 2.06383 2.90155 2.06619 2.06597 2.06540 2.06273 2.05517 2.06179 2.85571 2.06343 2.06086 2.06790 2.06043 2.06824 2.06090 2.06581 2.06664 2.64194 2.64713 2.03794 2.63695 2.04917 2.63177 2.05045 2.62544 2.04616 2.63007 2.04628 2.03870 1.86813 2.14245 1.90444 2.23615 1.79807 1.79324 1.84460 1.88244 1.89423 1.83782 1.95805 2.03614 1.75666 1.98605 1.95395 1.95658 1.92023 1.88848 1.83047 2.04493 1.84845 1.95904 1.91568 1.86083 1.83061 1.90749 1.94808 1.93050 1.96939 1.87772 1.85383 1.91226 1.95357 1.91737 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-0.00004 -0.00006 -0.00005 -0.00007 -0.00009 0.00004 0.00003 0.00003 0.00003 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 3.34721 2.73709 1.83847 2.57520 2.77569 2.53403 2.50045 2.51247 2.56743 2.96299 2.97065 2.90190 2.91785 2.89732 2.91402 2.94155 2.92232 2.06383 2.90153 2.06620 2.06598 2.06541 2.06273 2.05518 2.06179 2.85571 2.06343 2.06085 2.06791 2.06044 2.06824 2.06090 2.06582 2.06664 2.64194 2.64713 2.03794 2.63696 2.04917 2.63178 2.05045 2.62544 2.04616 2.63007 2.04628 2.03871 1.86813 2.14246 1.90443 2.23615 1.79807 1.79324 1.84453 1.88246 1.89417 1.83785 1.95807 2.03619 1.75667 1.98603 1.95396 1.95657 1.92025 1.88847 1.83048 2.04497 1.84846 1.95900 1.91567 1.86082 1.83063 1.90748 1.94810 1.93049 1.96941 1.87769 1.85384 1.91225 1.95359 1.91736 1.96394 1.86318 1.99041 1.84694 1.88643 1.94186 1.90036 1.89483 1.94694 1.92543 1.91876 1.91134 1.88557 1.87394 1.94759 1.95433 1.90800 1.88999 1.87641 1.88486 1.97445 1.94621 1.90138 1.88504 1.87775 1.87531 2.12163 2.09757 2.06374 1.93052 2.14182 2.21084 2.11818 2.08773 2.07728 2.11888 2.08619 2.07812 2.07262 2.10572 2.10485 2.07204 2.10738 2.10377 1.99850 2.12487 2.15982 2.08189 2.08040 2.12090 2.99161 -1.33269 0.88817 -3.12357 0.00123 0.80656 2.94673 -1.30931 -2.31487 -0.17469 1.85245 0.00223 -3.13664 3.12587 -0.01300 -0.00434 3.13812 -0.00454 3.13419 0.00564 -3.13685 1.32834 -0.76759 -2.91569 -0.66165 -2.75758 1.37751 -2.89365 1.29360 -0.85449 -1.61756 2.48029 0.40824 0.34583 -1.83951 2.37163 2.52989 0.34455 -1.72750 -1.08041 3.11537 1.02770 -3.11194 1.08385 -1.00382 1.04922 -1.03818 -3.12585 0.73551 -1.33472 2.87361 2.85246 0.78223 -1.29262 -1.32845 2.88451 0.80965 -1.10001 1.02184 3.10988 -3.07909 -0.95724 1.13079 1.08347 -3.07787 -0.98983 -0.89118 1.23773 -2.97859 1.04677 -3.10750 -1.04064 -3.09352 -0.96461 1.10225 0.11154 -1.95852 2.26135 2.34990 0.27985 -1.78347 -1.86729 2.34584 0.28252 -3.11080 1.04395 -1.01946 1.05274 -1.07569 -3.13911 -1.04538 3.10937 1.04596 -0.53730 1.52938 -2.68060 1.51733 -2.69918 -0.62597 -2.66152 -0.59484 1.47837 -1.83439 1.28329 0.30215 -2.86336 2.33798 -0.82753 3.11545 -0.02683 -0.00268 3.13822 -3.11543 0.02683 0.00303 -3.13789 -0.00087 3.14066 3.14141 -0.00024 0.00017 -3.13887 3.14109 0.00205 -3.14071 0.00423 0.00095 -3.13730 3.14105 -0.00389 -0.00309 3.13516 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.001118 0.000247 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.208505e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 1.7712 1.4484 0.9729 1.3627 1.4688 1.341 1.3232 1.3295 1.3586 1.568 1.572 1.5356 1.5441 1.5332 1.542 1.5566 1.5464 1.0921 1.5354 1.0934 1.0933 1.093 1.0915 1.0876 1.0911 1.5112 1.0919 1.0906 1.0943 1.0903 1.0945 1.0906 1.0932 1.0936 1.3981 1.4008 1.0784 1.3954 1.0844 1.3927 1.0851 1.3893 1.0828 1.3918 1.0828 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 107.0362 122.7535 109.1163 128.1222 103.0219 102.7452 105.6876 107.856 108.5315 105.2992 112.1878 116.6623 100.6491 113.7921 111.9533 112.1037 110.0213 108.2019 104.8782 117.166 105.9085 112.2445 109.7606 106.6174 104.8864 109.2913 111.617 110.6093 112.8379 107.5853 106.2169 109.5643 111.9313 109.8573 112.5233 106.754 114.0392 105.8223 108.0854 111.2581 108.8845 108.5689 111.5517 110.3188 109.9355 109.5122 108.0349 107.3702 111.5876 111.9746 109.3197 108.2896 107.5106 107.9955 113.1254 111.5094 108.9409 108.0058 107.5876 107.4481 121.5606 120.1819 118.2438 110.6105 122.7164 126.6729 121.3627 119.6177 119.0196 121.403 119.5294 119.0676 118.7525 120.6494 120.5981 118.719 120.7442 120.5366 114.5051 121.7462 123.7487 119.2833 119.198 121.5184 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 171.4129 -76.3516 50.8921 -178.9599 0.0828 46.213 168.8316 -75.0177 -132.6372 -10.0187 106.1321 0.1213 -179.7203 179.098 -0.7437 -0.264 179.8002 -0.263 179.5709 0.3346 -179.7311 76.1019 -43.9868 -167.0648 -37.9158 -158.0045 78.9175 -165.7944 74.1169 -48.9611 -92.6763 142.1123 23.3939 19.8208 -105.3906 135.891 144.9529 19.7415 -98.9769 -61.899 178.5052 58.8872 -178.303 62.1013 -57.5167 60.1192 -59.4766 -179.0946 42.1448 -76.4707 164.6465 163.438 44.8225 -74.0603 -76.1096 165.2749 46.3921 -63.0296 58.5439 178.18 -176.4226 -54.8491 64.787 62.0747 -176.3518 -56.7157 -51.0713 70.9062 -170.6705 59.9635 -178.059 -59.6357 -177.2574 -55.2799 63.1434 6.3863 -112.2201 129.5585 134.6333 16.0269 -102.1945 -106.9918 134.4017 16.1804 -178.2225 59.8269 -58.3988 60.3313 -61.6192 -179.8449 -59.8846 178.1649 59.9392 -30.7846 87.6286 -153.5841 86.9375 -154.6494 -35.862 -152.4911 -34.0779 84.7094 -105.1049 73.5252 17.31 -164.0598 133.956 -47.4139 178.5023 -1.5372 -0.1535 179.807 -178.5012 1.5366 0.1738 -179.7884 -0.0494 179.9467 179.9898 -0.0141 0.0095 -179.844 179.9719 0.1183 -179.9499 0.242 0.054 -179.754 179.9693 -0.2225 -0.1768 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0553486073 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 8.871378 0.000000 8.813716 2.935392 0.000000 8.896843 2.754860 1.336812 0.000000 9.015703 4.845800 2.175744 2.236970 0.000000 8.266678 1.416971 2.500759 2.941217 4.573444 0.000000 8.851001 2.370798 3.866162 4.435756 6.000784 1.555584 0.000000 6.707047 2.422685 3.126371 3.446453 4.765658 1.564573 2.474838 0.000000 8.079881 2.854684 4.867236 5.201169 6.871776 2.382953 1.533104 2.457846 0.000000 6.591938 3.172338 4.583328 4.901664 6.308314 2.467037 2.420673 1.546479 1.525911 0.000000 8.954883 2.404985 1.453136 2.450584 3.587196 1.531664 2.553806 2.627952 3.774342 3.793760 0.000000 6.023259 3.741104 3.196790 3.815178 4.371360 2.653142 3.514288 1.536055 3.687836 2.551428 2.986303 0.000000 10.322575 2.752990 4.533781 4.980512 6.702858 2.580539 1.525331 3.845159 2.537127 3.794387 3.228395 4.955559 0.000000 8.918033 3.736781 4.313817 5.227500 6.328395 2.560142 1.532034 3.144602 2.509590 3.030518 2.931002 3.567422 2.472817 0.000000 4.520043 4.850378 4.503521 4.895291 5.271824 3.955281 4.705165 2.508177 4.457417 3.009828 4.465936 1.503627 6.195588 4.757880 0.000000 8.882840 4.252432 1.330845 2.175269 1.313453 3.688198 4.976612 4.031459 5.981162 5.517891 2.501676 3.601942 5.713253 5.131356 4.752186 0.000000 3.988173 5.918884 5.691754 6.214853 6.502720 4.905732 5.306341 3.497834 4.898837 3.474438 5.455559 2.527284 6.831278 5.070995 1.390881 5.884916 0.000000 3.985974 5.190244 4.872619 4.917547 5.253768 4.620189 5.601248 3.167425 5.252791 3.793714 5.159522 2.513516 7.011566 5.918096 1.393959 5.073997 2.388419 0.000000 2.700797 7.049250 6.908848 7.301473 7.512996 6.159062 6.563239 4.668966 5.967035 4.505207 6.778554 3.808036 8.078815 6.388597 2.423701 7.045164 1.388421 2.771282 0.000000 2.701437 6.440916 6.242344 6.221154 6.449762 5.929323 6.803523 4.422053 6.261167 4.755864 6.537837 3.796851 8.230519 7.083631 2.424267 6.374761 2.772188 1.385450 2.411188 0.000000 8.996811 4.044318 2.069286 1.310061 1.342640 4.141913 5.654950 4.397752 6.395847 5.916652 3.475292 4.411883 6.256592 6.300616 5.296775 2.067088 6.637559 5.116954 7.619086 6.323073 0.000000 1.734179 7.260570 7.129421 7.290620 7.478198 6.580182 7.208142 5.031458 6.560806 5.043611 7.228238 4.289161 8.693938 7.271635 2.785867 7.242878 2.390032 2.389260 1.384331 1.386877 7.471384 0.000000 6.502754 2.392643 3.256881 3.148342 4.611320 2.148164 3.285936 1.093545 3.093906 2.169432 3.164869 2.122791 4.468934 4.179442 2.695406 4.165374 3.875224 2.834449 4.845355 4.050704 4.012431 4.901888 0.000000 8.484708 2.636016 5.176763 5.250373 7.152001 2.740980 2.165131 2.937901 1.092273 2.169434 4.216086 4.370714 2.672915 3.446733 5.072945 6.394223 5.641434 5.636768 6.611407 6.604875 6.482700 7.030848 3.231404 0.000000 8.405472 3.897262 5.827004 6.253880 7.850151 3.368674 2.189790 3.396537 1.091977 2.191264 4.634177 4.424844 2.925115 2.673873 5.069169 6.889663 5.239756 5.971380 6.236947 6.866466 7.443769 6.970597 4.096433 1.754720 0.000000 6.247492 4.113169 5.076641 5.597091 6.720051 3.151598 2.893769 2.179841 2.156265 1.092909 4.233029 2.546879 4.333878 2.938691 2.808782 5.838764 2.853113 3.866520 3.917030 4.711649 6.524433 4.718038 2.966935 3.031466 2.388364 0.000000 6.079028 3.660940 5.286079 5.382351 6.847323 3.289761 3.365175 2.201966 2.188200 1.089998 4.678589 3.165638 4.594986 4.097723 3.180309 6.215389 3.596328 3.640805 4.341633 4.376877 6.334205 4.673400 2.335536 2.410960 2.722213 1.744721 0.000000 8.791286 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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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3840809 0.1471242 0.1178384 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= 640 638 638 639 640 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 1970.1335458340 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 -0.0548833806 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 1965.4972246603 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 -0.0547965339 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 1972.7077885546 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 -0.0553368973 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 1970.5167648537 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 -0.0550405429 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 1969.5694776408 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 -0.0550204378 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 1970.2367672806 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 -0.0550488442 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 1969.9631929546 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 -0.0550308944 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 1969.9974282792 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 -0.0550367584 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 1969.8419497665 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 -0.0550270164 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 1969.7145289699 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 -0.0550183210 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 1969.6548148353 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 -0.0550153832 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 1969.6006449568 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 -0.0550128698 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 1969.7420799862 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 -0.0550203918 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 1969.6214448420 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 -0.0550135738 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= 1.20D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 8.83D-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= 640 638 638 639 640 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1360.45793600441 -1360.70367526816 -0.245739263752 -1361.03283415970 -0.329158891535 -1361.05075210644 -0.017917946745 -1361.06253167856 -0.011779572118 -1361.06300495119 -0.000473272632 -1361.06305201598 -0.000047064781 -1361.06305459345 -0.000002577474 -1361.06305484619 -0.000000252737 -1361.06305488687 -0.000000040679 -1361.06305488873 -0.000000001861 -1361.06305488906 -0.000000000337 -1361.06305488900 0.000000000062 -1361.06305488905 -0.000000000053 -1361.06305489 14 1.356601489200e+03 -7.157797984689e+03 2.455130678435e+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. -9.93268891e-01 -8.91330502e-01 1.68395088e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 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 0.012067612 0.008663601 0.005473477 -0.005372109 -0.006554246 0.013598262 -0.005139581 0.006540229 -0.007736449 -0.006910660 -0.000453049 0.017280332 0.012117003 -0.009254135 -0.004131130 0.003447583 0.004462746 -0.011596942 -0.003653332 0.000914067 -0.001637499 0.003054141 -0.000679374 0.002781741 -0.002494601 0.004366584 0.003537184 0.001906300 0.005639025 0.001993739 -0.005699297 0.002551734 -0.005620280 0.001257989 -0.002481701 -0.005600231 -0.005138540 -0.001741394 0.000116874 0.000719280 0.002864192 -0.006686794 -0.001043964 -0.001718673 -0.001401490 -0.000283632 0.005448540 -0.015736535 -0.002453546 0.002285346 -0.003778603 -0.000092392 -0.004671711 0.002191697 0.000253443 0.004620115 -0.002407014 0.002583464 -0.002494404 0.003696632 0.007918606 -0.010544454 0.011737364 -0.006248732 -0.004380652 -0.002706918 -0.001098980 -0.000875186 -0.000630771 -0.000079508 -0.001434984 0.000576620 -0.000774714 0.000664449 -0.000811825 0.000310593 -0.000594250 -0.000821417 0.000557863 0.000068619 0.001255401 0.000821686 0.000968856 0.000853716 -0.000169184 -0.000045409 0.001671232 -0.000829733 0.000355221 0.000357878 -0.000197644 -0.000816994 0.001060822 0.000626380 -0.001156852 -0.000850187 0.000825805 -0.000580457 0.001526136 -0.000543397 0.001923638 -0.000305199 0.000743502 -0.000330754 0.001204215 -0.000441420 -0.001502277 -0.000246988 -0.001412262 0.001250172 0.000746037 0.001403832 -0.001945082 0.000227649 -0.000472625 0.000585102 0.000133594 -0.001079393 0.000079155 -0.000532824 -0.000879044 -0.000897974 0.000051697 0.000675192 0.001107663 -0.000096755 0.001108471 0.000101536 0.000705686 0.000109545 -0.000306583 0.000557866 0.017280332 0.004368329 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1361.06651282084 -1361.06664127911 -0.000128458273 -1361.06664193686 -0.000000657742 -1361.06664282095 -0.000000884091 -1361.06664285292 -0.000000031974 -1361.06664287327 -0.000000020350 -1361.06664287419 -0.000000000921 -1361.06664287436 -0.000000000166 -1361.06664287420 0.000000000154 -1361.06664287418 0.000000000029 -1361.06664287 10 1.355967121811e+03 -7.126409700584e+03 2.439801885367e+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) PT80126.500S Mon Jul 26 22:28:07 2021 -1.02309932e+00 -9.26028835e-01 1.78387891e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1361.0666429 3.069E-9 5.786E-6 -8.1594177,-3.545725,11.7051427,-6.2645323,8.8489837,-4.6501996 C01 [X(C17H22Cl1N3O1)] -1.1832568 0.3807679 -1.8818621 -0.000001708 0.000004438 0.000003777 -0.000001162 -0.000010419 0.000003493 -0.000019220 -0.000002271 -0.000007487 0.000018054 0.000011915 0.000011776 0.000014806 0.000009522 0.000008173 0.000002320 0.000014121 -0.000014647 -0.000003679 -0.000007129 0.000006020 -0.000003950 -0.000002145 -0.000003784 0.000005848 0.000000574 -0.000006409 -0.000002424 -0.000008477 0.000005473 0.000017727 -0.000007292 0.000011638 0.000001425 0.000001521 0.000008788 0.000009782 0.000000418 -0.000007509 -0.000000835 -0.000001496 0.000005237 -0.000004816 0.000002411 -0.000002364 0.000003665 0.000003542 -0.000010666 -0.000005108 0.000002824 0.000000658 -0.000002450 -0.000001972 0.000002712 -0.000001857 0.000000772 0.000002087 -0.000001365 0.000003471 0.000001290 -0.000012633 -0.000019780 -0.000009323 0.000003746 0.000005719 0.000004174 0.000000583 0.000000264 0.000000844 -0.000003746 -0.000001192 0.000000519 -0.000004400 -0.000000438 0.000002079 0.000001446 0.000001657 -0.000000894 0.000001302 0.000003223 0.000000604 -0.000002999 -0.000004006 -0.000005284 -0.000000664 -0.000000683 -0.000002721 0.000001641 -0.000000606 -0.000001114 0.000002648 0.000004868 -0.000000882 -0.000000726 -0.000004744 -0.000000616 -0.000002187 -0.000004253 0.000001816 -0.000003618 -0.000002990 -0.000001461 -0.000001498 -0.000001072 -0.000004196 0.000000327 -0.000001880 -0.000003452 -0.000000287 -0.000000039 -0.000001351 -0.000005745 0.000003117 -0.000002806 0.000003279 -0.000000292 -0.000000347 -0.000000952 0.000002252 0.000001073 0.000001153 0.000001574 0.000001241 -0.000003641 0.000003395 0.000000811 -0.000001636 0.000000952 0.000002151 0.000003553 0.000000626 0.000000881 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-CIBELES15 PAULAPLA Optimization metconazole_trans CONF15 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 CONF15 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/CONF15/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 1.7712 1.4484 0.9729 1.3627 1.4688 1.341 1.3232 1.3295 1.3586 1.568 1.572 1.5356 1.5441 1.5332 1.542 1.5566 1.5464 1.0921 1.5354 1.0934 1.0933 1.093 1.0915 1.0876 1.0911 1.5112 1.0919 1.0906 1.0943 1.0903 1.0945 1.0906 1.0932 1.0936 1.3981 1.4008 1.0784 1.3954 1.0844 1.3927 1.0851 1.3893 1.0828 1.3918 1.0828 1.0788 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 20 107.0362 122.7535 109.1163 128.1222 103.0219 102.7452 105.6876 107.856 108.5315 105.2992 112.1878 116.6623 100.6491 113.7921 111.9533 112.1037 110.0213 108.2019 104.8782 117.166 105.9085 112.2445 109.7606 106.6174 104.8864 109.2913 111.617 110.6093 112.8379 107.5853 106.2169 109.5643 111.9313 109.8573 112.5233 106.754 114.0392 105.8223 108.0854 111.2581 108.8845 108.5689 111.5517 110.3188 109.9355 109.5122 108.0349 107.3702 111.5876 111.9746 109.3197 108.2896 107.5106 107.9955 113.1254 111.5094 108.9409 108.0058 107.5876 107.4481 121.5606 120.1819 118.2438 110.6105 122.7164 126.6729 121.3627 119.6177 119.0196 121.403 119.5294 119.0676 118.7525 120.6494 120.5981 118.719 120.7442 120.5366 114.5051 121.7462 123.7487 119.2833 119.198 121.5184 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 19 171.4129 -76.3516 50.8921 -178.9599 0.0828 46.213 168.8316 -75.0177 -132.6372 -10.0187 106.1321 0.1213 -179.7203 179.098 -0.7437 -0.264 179.8002 -0.263 179.5709 0.3346 -179.7311 76.1019 -43.9868 -167.0648 -37.9158 -158.0045 78.9175 -165.7944 74.1169 -48.9611 -92.6763 142.1123 23.3939 19.8208 -105.3906 135.891 144.9529 19.7415 -98.9769 -61.899 178.5052 58.8872 -178.303 62.1013 -57.5167 60.1192 -59.4766 -179.0946 42.1448 -76.4707 164.6465 163.438 44.8225 -74.0603 -76.1096 165.2749 46.3921 -63.0296 58.5439 178.18 -176.4226 -54.8491 64.787 62.0747 -176.3518 -56.7157 -51.0713 70.9062 -170.6705 59.9635 -178.059 -59.6357 -177.2574 -55.2799 63.1434 6.3863 -112.2201 129.5585 134.6333 16.0269 -102.1945 -106.9918 134.4017 16.1804 -178.2225 59.8269 -58.3988 60.3313 -61.6192 -179.8449 -59.8846 178.1649 59.9392 -30.7846 87.6286 -153.5841 86.9375 -154.6494 -35.862 -152.4911 -34.0779 84.7094 -105.1049 73.5252 17.31 -164.0598 133.956 -47.4139 178.5023 -1.5372 -0.1535 179.807 -178.5012 1.5366 0.1738 -179.7884 -0.0494 179.9467 179.9898 -0.0141 0.0095 -179.844 179.9719 0.1183 -179.9499 0.242 0.054 -179.754 179.9693 -0.2225 -0.1768 179.6314 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00119 0.00221 0.00271 0.00286 0.00371 0.00438 0.00657 0.00808 0.01004 0.01368 0.01575 0.01722 0.01748 0.01863 0.02035 0.02226 0.02255 0.02430 0.02539 0.02642 0.02849 0.02882 0.03681 0.03855 0.03899 0.04033 0.04036 0.04279 0.04337 0.04415 0.04453 0.04559 0.04595 0.04670 0.04838 0.04946 0.05060 0.05328 0.05472 0.05727 0.06013 0.06402 0.06573 0.07260 0.07296 0.07581 0.08175 0.08614 0.08987 0.09523 0.10250 0.11131 0.11179 0.11432 0.11748 0.11834 0.11925 0.11964 0.12156 0.12518 0.12573 0.14045 0.14585 0.14906 0.14969 0.15167 0.15801 0.17397 0.18017 0.18609 0.19012 0.19229 0.19335 0.19933 0.20268 0.20460 0.20869 0.22305 0.22763 0.23369 0.24730 0.24856 0.25694 0.26288 0.26758 0.27297 0.28171 0.28583 0.29417 0.29658 0.31134 0.31885 0.32754 0.32925 0.32988 0.33142 0.33202 0.33379 0.33514 0.33530 0.33771 0.33846 0.34019 0.34354 0.34441 0.34718 0.34783 0.35239 0.35421 0.35733 0.35998 0.36145 0.36908 0.37236 0.37452 0.40543 0.40823 0.41551 0.41789 0.44312 0.46066 0.46266 0.48261 0.50132 0.52773 0.56119 Angle between quadratic step and forces= 72.86 degrees. 1 2 0.00027808 0.00000004 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 3.34718 2.73706 1.83848 2.57519 2.77570 2.53404 2.50046 2.51247 2.56744 2.96301 2.97065 2.90190 2.91784 2.89733 2.91401 2.94156 2.92232 2.06383 2.90155 2.06619 2.06597 2.06540 2.06273 2.05517 2.06179 2.85571 2.06343 2.06086 2.06790 2.06043 2.06824 2.06090 2.06581 2.06664 2.64194 2.64713 2.03794 2.63695 2.04917 2.63177 2.05045 2.62544 2.04616 2.63007 2.04628 2.03870 1.86813 2.14245 1.90444 2.23615 1.79807 1.79324 1.84460 1.88244 1.89423 1.83782 1.95805 2.03614 1.75666 1.98605 1.95395 1.95658 1.92023 1.88848 1.83047 2.04493 1.84845 1.95904 1.91568 1.86083 1.83061 1.90749 1.94808 1.93050 1.96939 1.87772 1.85383 1.91226 1.95357 1.91737 1.96390 1.86321 1.99036 1.84695 1.88645 1.94182 1.90039 1.89489 1.94694 1.92543 1.91874 1.91135 1.88556 1.87396 1.94757 1.95433 1.90799 1.89001 1.87641 1.88488 1.97441 1.94621 1.90138 1.88506 1.87776 1.87532 2.12163 2.09757 2.06374 1.93052 2.14181 2.21086 2.11818 2.08772 2.07728 2.11888 2.08618 2.07812 2.07262 2.10573 2.10483 2.07204 2.10738 2.10376 1.99849 2.12487 2.15982 2.08189 2.08040 2.12090 2.99172 -1.33259 0.88824 -3.12344 0.00145 0.80657 2.94667 -1.30931 -2.31496 -0.17486 1.85235 0.00212 -3.13671 3.12585 -0.01298 -0.00461 3.13811 -0.00459 3.13410 0.00584 -3.13690 1.32823 -0.76771 -2.91583 -0.66176 -2.75770 1.37737 -2.89366 1.29358 -0.85453 -1.61751 2.48033 0.40830 0.34594 -1.83941 2.37175 2.52991 0.34455 -1.72747 -1.08034 3.11550 1.02778 -3.11197 1.08387 -1.00386 1.04928 -1.03806 -3.12579 0.73557 -1.33467 2.87362 2.85253 0.78230 -1.29260 -1.32836 2.88459 0.80970 -1.10007 1.02178 3.10983 -3.07916 -0.95730 1.13075 1.08341 -3.07792 -0.98988 -0.89136 1.23755 -2.97876 1.04656 -3.10772 -1.04084 -3.09372 -0.96482 1.10206 0.11146 -1.95861 2.26122 2.34979 0.27972 -1.78363 -1.86736 2.34575 0.28240 -3.11057 1.04418 -1.01925 1.05298 -1.07546 -3.13889 -1.04518 3.10956 1.04614 -0.53729 1.52941 -2.68055 1.51734 -2.69914 -0.62591 -2.66147 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-0.00008 -0.00002 -0.00011 -0.00003 0.00005 -0.00005 0.00004 -0.00003 -0.00012 -0.00003 -0.00001 -0.00001 0.00003 -0.00000 -0.00000 0.00004 -0.00000 -0.00000 0.00004 0.00026 0.00025 0.00024 0.00025 0.00024 0.00023 0.00023 0.00022 0.00022 0.00025 0.00023 0.00023 0.00026 0.00024 0.00024 0.00027 0.00024 0.00025 0.00014 0.00016 0.00020 0.00016 0.00019 0.00023 0.00013 0.00016 0.00020 -0.00027 -0.00026 -0.00025 -0.00028 -0.00027 -0.00026 -0.00025 -0.00024 -0.00023 -0.00008 -0.00011 -0.00013 -0.00009 -0.00012 -0.00014 -0.00011 -0.00014 -0.00017 0.00015 0.00013 0.00014 0.00013 0.00012 0.00010 -0.00001 -0.00002 0.00000 -0.00000 0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00002 -0.00001 -0.00000 0.00005 -0.00002 0.00002 -0.00004 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 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-0.00003 -0.00004 0.00018 0.00001 0.00006 0.00007 -0.00015 0.00002 0.00010 0.00009 0.00011 0.00010 0.00009 0.00011 0.00002 0.00001 0.00004 -0.00012 -0.00010 -0.00012 -0.00014 -0.00013 -0.00015 -0.00007 -0.00006 -0.00008 -0.00002 -0.00011 -0.00003 0.00005 -0.00005 0.00004 -0.00003 -0.00012 -0.00003 -0.00001 -0.00001 0.00003 -0.00000 -0.00000 0.00004 -0.00000 -0.00000 0.00004 0.00026 0.00025 0.00024 0.00025 0.00024 0.00023 0.00023 0.00022 0.00022 0.00025 0.00023 0.00023 0.00026 0.00024 0.00024 0.00027 0.00024 0.00025 0.00014 0.00016 0.00020 0.00016 0.00019 0.00023 0.00013 0.00016 0.00020 -0.00027 -0.00026 -0.00025 -0.00028 -0.00027 -0.00026 -0.00025 -0.00024 -0.00023 -0.00008 -0.00011 -0.00013 -0.00009 -0.00012 -0.00014 -0.00011 -0.00014 -0.00017 0.00015 0.00013 0.00014 0.00013 0.00012 0.00010 -0.00001 -0.00002 0.00000 -0.00000 0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00002 -0.00001 3.34718 2.73711 1.83846 2.57521 2.77566 2.53405 2.50046 2.51248 2.56744 2.96300 2.97064 2.90190 2.91785 2.89731 2.91402 2.94155 2.92231 2.06384 2.90152 2.06620 2.06598 2.06541 2.06274 2.05518 2.06180 2.85570 2.06343 2.06085 2.06791 2.06044 2.06824 2.06090 2.06582 2.06664 2.64195 2.64713 2.03793 2.63696 2.04917 2.63178 2.05045 2.62545 2.04617 2.63008 2.04628 2.03870 1.86814 2.14246 1.90444 2.23615 1.79807 1.79325 1.84456 1.88245 1.89418 1.83784 1.95807 2.03618 1.75667 1.98605 1.95394 1.95658 1.92025 1.88847 1.83048 2.04496 1.84846 1.95901 1.91567 1.86082 1.83061 1.90748 1.94810 1.93050 1.96942 1.87768 1.85383 1.91224 1.95359 1.91736 1.96395 1.86317 1.99042 1.84696 1.88644 1.94187 1.90034 1.89482 1.94695 1.92543 1.91876 1.91134 1.88557 1.87394 1.94760 1.95433 1.90801 1.88998 1.87640 1.88485 1.97444 1.94619 1.90140 1.88502 1.87775 1.87532 2.12164 2.09757 2.06374 1.93051 2.14182 2.21085 2.11818 2.08773 2.07727 2.11888 2.08619 2.07811 2.07264 2.10571 2.10484 2.07205 2.10736 2.10377 1.99849 2.12487 2.15982 2.08190 2.08041 2.12088 2.99159 -1.33271 0.88813 -3.12350 0.00131 0.80665 2.94686 -1.30919 -2.31478 -0.17458 1.85256 0.00217 -3.13667 3.12582 -0.01302 -0.00443 3.13811 -0.00453 3.13417 0.00569 -3.13688 1.32833 -0.76762 -2.91572 -0.66166 -2.75761 1.37748 -2.89364 1.29359 -0.85450 -1.61762 2.48023 0.40818 0.34580 -1.83954 2.37160 2.52983 0.34449 -1.72755 -1.08036 3.11539 1.02775 -3.11193 1.08383 -1.00382 1.04925 -1.03818 -3.12583 0.73555 -1.33468 2.87365 2.85253 0.78230 -1.29256 -1.32837 2.88459 0.80973 -1.09981 1.02204 3.11007 -3.07891 -0.95706 1.13097 1.08364 -3.07770 -0.98966 -0.89111 1.23777 -2.97853 1.04683 -3.10748 -1.04060 -3.09345 -0.96457 1.10231 0.11160 -1.95845 2.26143 2.34995 0.27991 -1.78340 -1.86723 2.34591 0.28260 -3.11084 1.04391 -1.01951 1.05270 -1.07573 -3.13915 -1.04543 3.10933 1.04591 -0.53737 1.52930 -2.68068 1.51726 -2.69926 -0.62605 -2.66158 -0.59491 1.47829 -1.83428 1.28339 0.30226 -2.86325 2.33809 -0.82742 3.11544 -0.02685 -0.00267 3.13822 -3.11542 0.02684 0.00303 -3.13789 -0.00087 3.14066 3.14142 -0.00024 0.00017 -3.13886 3.14109 0.00206 -3.14070 0.00423 0.00095 -3.13730 3.14104 -0.00389 -0.00310 3.13515 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.001274 0.000278 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.114623e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 1.7712 1.4484 0.9729 1.3627 1.4688 1.341 1.3232 1.3295 1.3586 1.568 1.572 1.5356 1.5441 1.5332 1.542 1.5566 1.5464 1.0921 1.5354 1.0934 1.0933 1.093 1.0915 1.0876 1.0911 1.5112 1.0919 1.0906 1.0943 1.0903 1.0945 1.0906 1.0932 1.0936 1.3981 1.4008 1.0784 1.3954 1.0844 1.3927 1.0851 1.3893 1.0828 1.3918 1.0828 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 107.0362 122.7535 109.1163 128.1222 103.0219 102.7452 105.6876 107.856 108.5315 105.2992 112.1878 116.6623 100.6491 113.7921 111.9533 112.1037 110.0213 108.2019 104.8782 117.166 105.9085 112.2445 109.7606 106.6174 104.8864 109.2913 111.617 110.6093 112.8379 107.5853 106.2169 109.5643 111.9313 109.8573 112.5233 106.754 114.0392 105.8223 108.0854 111.2581 108.8845 108.5689 111.5517 110.3188 109.9355 109.5122 108.0349 107.3702 111.5876 111.9746 109.3197 108.2896 107.5106 107.9955 113.1254 111.5094 108.9409 108.0058 107.5876 107.4481 121.5606 120.1819 118.2438 110.6105 122.7164 126.6729 121.3627 119.6177 119.0196 121.403 119.5294 119.0676 118.7525 120.6494 120.5981 118.719 120.7442 120.5366 114.5051 121.7462 123.7487 119.2833 119.198 121.5184 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 171.4129 -76.3516 50.8921 -178.9599 0.0828 46.213 168.8316 -75.0177 -132.6372 -10.0187 106.1321 0.1213 -179.7203 179.098 -0.7437 -0.264 179.8002 -0.263 179.5709 0.3346 -179.7311 76.1019 -43.9868 -167.0648 -37.9158 -158.0045 78.9175 -165.7944 74.1169 -48.9611 -92.6763 142.1123 23.3939 19.8208 -105.3906 135.891 144.9529 19.7415 -98.9769 -61.899 178.5052 58.8872 -178.303 62.1013 -57.5167 60.1192 -59.4766 -179.0946 42.1448 -76.4707 164.6465 163.438 44.8225 -74.0603 -76.1096 165.2749 46.3921 -63.0296 58.5439 178.18 -176.4226 -54.8491 64.787 62.0747 -176.3518 -56.7157 -51.0713 70.9062 -170.6705 59.9635 -178.059 -59.6357 -177.2574 -55.2799 63.1434 6.3863 -112.2201 129.5585 134.6333 16.0269 -102.1945 -106.9918 134.4017 16.1804 -178.2225 59.8269 -58.3988 60.3313 -61.6192 -179.8449 -59.8846 178.1649 59.9392 -30.7846 87.6286 -153.5841 86.9375 -154.6494 -35.862 -152.4911 -34.0779 84.7094 -105.1049 73.5252 17.31 -164.0598 133.956 -47.4139 178.5023 -1.5372 -0.1535 179.807 -178.5012 1.5366 0.1738 -179.7884 -0.0494 179.9467 179.9898 -0.0141 0.0095 -179.844 179.9719 0.1183 -179.9499 0.242 0.054 -179.754 179.9693 -0.2225 -0.1768 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1969.6214448420 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 -0.0550135738 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 8.948563 0.000000 8.878727 2.946244 0.000000 9.079022 2.778017 1.362732 0.000000 9.022658 4.855927 2.195682 2.255662 0.000000 8.336072 1.448389 2.520570 3.012339 4.599603 0.000000 8.941489 2.405087 3.902866 4.502446 6.049842 1.567956 0.000000 6.770881 2.442397 3.155528 3.563856 4.783040 1.571999 2.496078 0.000000 8.175453 2.875814 4.902338 5.281874 6.907356 2.395280 1.544055 2.472963 0.000000 6.674022 3.192745 4.622878 5.014772 6.337649 2.480082 2.441268 1.556608 1.535433 0.000000 9.021184 2.422757 1.468838 2.486040 3.624194 1.535617 2.575883 2.644951 3.798475 3.821864 0.000000 6.073485 3.767969 3.231509 3.952307 4.393207 2.661285 3.539824 1.546425 3.714401 2.576233 3.004300 0.000000 10.421433 2.782838 4.562872 5.004582 6.752554 2.597849 1.533200 3.870218 2.552723 3.819439 3.248236 4.985956 0.000000 9.003833 3.782741 4.370859 5.317025 6.403658 2.577626 1.542030 3.171845 2.528302 3.058145 2.969685 3.596715 2.491100 0.000000 4.562694 4.885183 4.537576 5.043697 5.276176 3.976107 4.744466 2.528234 4.499716 3.047464 4.490583 1.511175 6.240376 4.797019 0.000000 8.846025 4.259150 1.340955 2.202742 1.329542 3.690968 5.009063 4.010276 5.995782 5.514715 2.527356 3.567420 5.761348 5.186051 4.700619 0.000000 4.028675 5.944695 5.740608 6.368578 6.536271 4.917720 5.330537 3.504632 4.917678 3.485242 5.486966 2.539643 6.863235 5.098741 1.398056 5.862803 0.000000 4.026809 5.240642 4.890082 5.060972 5.210827 4.659242 5.663346 3.208578 5.326559 3.861563 5.182559 2.524752 7.078310 5.973710 1.400800 4.983951 2.402150 0.000000 2.734021 7.084203 6.958713 7.461654 7.536211 6.182813 6.601294 4.687397 6.002223 4.530960 6.815913 3.826749 8.124609 6.427742 2.435656 7.014571 1.395416 2.787523 0.000000 2.734874 6.496259 6.265925 6.367940 6.406374 5.974927 6.873407 4.466093 6.343051 4.827664 6.568516 3.814975 8.306668 7.146589 2.436140 6.288775 2.788385 1.392672 2.426714 0.000000 9.137336 4.065995 2.102487 1.323189 1.358631 4.203976 5.724739 4.487996 6.468847 6.009821 3.521668 4.525804 6.298027 6.397143 5.415223 2.100139 6.771801 5.214076 7.754291 6.422034 0.000000 1.771250 7.301717 7.160982 7.440749 7.461244 6.611263 7.260065 5.058313 6.618830 5.090520 7.257698 4.302294 8.753291 7.320200 2.791445 7.176961 2.396355 2.395689 1.389322 1.391775 7.584405 0.000000 6.580735 2.388982 3.258385 3.249715 4.595352 2.145952 3.300474 1.092133 3.108082 2.182958 3.161023 2.133112 4.483766 4.201883 2.724229 4.112508 3.891976 2.892027 4.875512 4.111165 4.079674 4.943117 0.000000 8.587071 2.632298 5.186881 5.296819 7.160082 2.741097 2.166812 2.943477 1.093381 2.175982 4.220045 4.389242 2.676670 3.460758 5.112162 6.387455 5.659315 5.711760 6.648350 6.691625 6.521926 7.093450 3.235956 0.000000 8.510758 3.919277 5.866643 6.335504 7.893192 3.380877 2.196156 3.413818 1.093266 2.203594 4.661436 4.455140 2.937194 2.687986 5.116866 6.912107 5.263904 6.051206 6.278866 6.956981 7.521191 7.038112 4.114572 1.764371 0.000000 6.324752 4.133132 5.116422 5.714043 6.752324 3.156526 2.908956 2.181059 2.166149 1.092964 4.258548 2.562404 4.357933 2.960648 2.838026 5.833517 2.859589 3.920998 3.940156 4.772997 6.624388 4.759802 2.975035 3.042495 2.406193 0.000000 6.174144 3.669982 5.316721 5.491020 6.860209 3.301528 3.385559 2.209915 2.198420 1.091549 4.701366 3.191752 4.618078 4.126918 3.224701 6.196879 3.611820 3.724003 4.374329 4.466979 6.418342 4.734625 2.351185 2.420678 2.738396 1.753242 0.000000 8.842956 3.377785 2.052157 3.320307 3.882602 2.179889 2.849361 2.915392 4.084174 3.976502 1.087552 2.794170 3.697994 2.648285 4.289434 2.599686 5.109367 5.184487 6.480747 6.538542 4.130172 7.073828 3.650904 4.734588 4.792876 4.130503 4.952252 0.000000 10.090541 2.646642 2.083954 2.872390 4.142012 2.152454 2.778213 3.559360 4.185861 4.555458 1.091050 4.073395 2.898680 3.214915 5.563116 3.121166 6.519903 6.250099 7.862120 7.635185 3.949980 8.328498 4.037073 4.493087 4.973122 5.036638 5.445277 1.768863 0.000000 6.533173 4.261293 3.610696 4.589132 4.900289 2.924393 3.412063 2.180918 3.763135 2.836600 3.073303 1.091918 4.861608 3.003681 2.139675 3.865710 2.633824 3.402840 4.022059 4.566295 5.205248 4.790037 3.048623 4.632944 4.311128 2.485702 3.654929 2.513138 4.053831 0.000000 6.500252 3.881930 2.537045 3.287797 3.353168 2.907383 4.081022 2.175038 4.512890 3.516918 2.770156 1.090558 5.380936 4.180001 2.119767 2.600679 3.296748 2.712981 4.477127 4.060226 3.639057 4.759282 2.459049 5.086204 5.344429 3.630520 4.098073 2.597764 3.852513 1.758583 0.000000 11.030163 3.130741 4.282591 4.821729 6.424655 2.892408 2.186948 4.355412 3.510257 4.601719 2.992452 5.281066 1.094288 2.762132 6.665909 5.405532 7.356741 7.512969 8.680049 8.811833 6.060091 9.313469 4.975452 3.698681 3.929601 5.079142 5.476699 3.409707 2.325589 5.089861 5.492014 0.000000 10.635682 2.467821 4.781426 4.922497 6.904627 2.861965 2.188746 4.101859 2.786544 4.065858 3.677905 5.415320 1.090333 3.463358 6.593900 6.075285 7.324333 7.254639 8.518514 8.455789 6.244319 9.007953 4.470671 2.461169 3.293535 4.808235 4.665369 4.358567 3.308308 5.490355 5.768411 1.770636 0.000000 10.883698 3.799226 5.584019 6.087840 7.779098 3.532305 2.158441 4.618993 2.826038 4.249694 4.207179 5.681578 1.094463 2.683647 6.853481 6.732332 7.295452 7.785858 8.524306 8.949645 7.374684 9.260737 5.310879 3.010753 2.787915 4.630281 5.019846 4.485588 3.861164 5.424919 6.196114 1.765227 1.767489 0.000000 8.092097 4.166954 4.374144 5.394851 6.208954 2.797081 2.210923 2.863071 2.810492 2.773397 3.161997 2.885910 3.470500 1.090579 3.954419 4.996854 4.119672 5.231904 5.456564 6.344903 6.340712 6.417629 3.954419 3.853638 2.990444 2.372205 3.835278 2.618072 3.707627 2.114258 3.578759 3.763824 4.349157 3.715264 0.000000 9.737470 4.106921 4.156853 5.231336 6.141033 2.928756 2.192954 3.799133 3.492353 4.012112 2.753270 4.043242 2.708002 1.093180 5.381456 4.864219 5.767157 6.539856 7.138929 7.780601 6.252397 8.019094 4.786106 4.313833 3.717330 3.946447 5.094980 2.276735 2.764679 3.385793 4.384197 2.525135 3.743909 2.971293 1.766763 0.000000 9.481910 4.559903 5.447809 6.349638 7.496409 3.509971 2.160703 4.020357 2.746136 3.523587 4.025439 4.499191 2.734071 1.093618 5.541349 6.275288 5.635442 6.758868 6.885154 7.838453 7.464488 7.872666 5.034818 3.662456 2.458478 3.297906 4.501617 3.717604 4.146803 3.855454 5.186689 3.135221 3.721432 2.467600 1.762422 1.762945 0.000000 8.892208 0.972881 2.485842 1.951842 4.125328 1.967231 3.251946 2.712086 3.741758 3.775044 2.492296 3.824126 3.661022 4.493598 4.891891 3.744726 6.096841 5.041745 7.190948 6.309471 3.195515 7.261266 2.370205 3.509551 4.814087 4.696431 4.160140 3.513919 2.793953 4.467197 3.691874 3.831951 3.338149 4.713559 4.758402 4.708215 5.366750 0.000000 8.899341 4.937709 2.127059 3.230336 2.154849 4.102021 5.213303 4.362002 6.266177 5.762407 2.841489 3.630937 6.030623 5.065661 4.755639 1.078430 5.738087 5.240103 6.918495 6.505203 3.156699 7.231040 4.675765 6.813514 7.076110 5.889120 6.537589 2.477925 3.428133 3.650039 2.720575 5.623470 6.514065 6.905604 4.771646 4.637195 6.122758 4.575191 0.000000 4.876654 6.081098 5.899660 6.699057 6.905015 4.898624 5.037944 3.683251 4.713127 3.472565 5.416397 2.746820 6.550026 4.529916 2.151483 6.054438 1.084372 3.388470 2.142693 3.872727 7.208732 3.376317 4.328175 5.599378 4.891445 2.594873 3.821337 4.890838 6.378819 2.401875 3.597303 7.021308 7.143310 6.861795 3.488970 5.190262 4.948324 6.360673 5.793141 0.000000 4.876126 4.784545 4.316466 4.261745 4.455281 4.421721 5.646932 3.162545 5.447390 4.121074 4.848459 2.719720 6.944296 6.147537 2.153568 4.427850 3.388080 1.085054 3.872555 2.141310 4.312759 3.377165 2.570315 5.691987 6.309918 4.424267 4.008106 5.027067 5.873744 3.747355 2.580711 7.308071 7.012782 7.762490 5.542845 6.624719 7.022945 4.409907 4.875390 4.289412 0.000000 2.872977 7.952103 7.883940 8.459537 8.515074 6.990417 7.230305 5.542658 6.574958 5.189496 7.634774 4.697058 8.742403 6.909062 3.416531 7.929251 2.158727 3.870302 1.082783 3.406815 8.782179 2.152693 5.827926 7.275238 6.689505 4.449865 5.039496 7.217556 8.653134 4.708791 5.401324 9.323444 9.195147 9.032720 5.910340 7.640743 7.232760 8.132693 7.745776 2.473497 4.955326 0.000000 2.872316 7.008805 6.778473 6.692743 6.679385 6.664476 7.668333 5.210788 7.121348 5.645488 7.242151 4.681326 9.042555 8.065204 3.417990 6.766360 3.871216 2.157296 3.406067 1.082843 6.609735 2.154307 4.670784 7.347490 7.789749 5.716137 5.183507 7.310748 8.287140 5.519452 4.783292 9.541990 9.094328 9.736406 7.316031 8.681433 8.786709 6.714862 7.083868 4.955545 2.473455 4.298551 0.000000 9.470170 4.659324 3.141847 2.101640 2.153682 5.033470 6.563965 5.243997 7.192202 6.718052 4.509117 5.369102 7.070563 7.357218 6.096732 3.143427 7.481984 5.677322 8.353022 6.764470 1.078834 8.022423 4.658324 7.119436 8.270270 7.404524 6.993983 5.183105 4.874698 6.141762 4.514640 6.871881 6.883545 8.159850 7.317364 7.258865 8.407075 3.710616 4.171515 8.017262 4.673884 9.410273 6.784595 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3840809 0.1471242 0.1178384 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= 1.20D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 8.83D-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= 638 638 638 638 638 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1361.06664287425 -1361.06664287 1 1.355967121586e+03 -7.126409703017e+03 2.439801888025e+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. 13610 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= 820000000 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= 2.24D+02 7.32D+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= 3.34D+01 1.13D+00. 132 vectors produced by pass 2 Test12= 4.56D-14 1.00D-09 XBig12= 2.39D-01 4.78D-02. 132 vectors produced by pass 3 Test12= 4.56D-14 1.00D-09 XBig12= 1.15D-03 2.74D-03. 132 vectors produced by pass 4 Test12= 4.56D-14 1.00D-09 XBig12= 2.59D-06 2.63D-04. 113 vectors produced by pass 5 Test12= 4.56D-14 1.00D-09 XBig12= 5.87D-09 1.06D-05. 40 vectors produced by pass 6 Test12= 4.56D-14 1.00D-09 XBig12= 8.35D-12 3.05D-07. 3 vectors produced by pass 7 Test12= 4.56D-14 1.00D-09 XBig12= 8.57D-15 9.75D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 816 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 329.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 357.394 5.715 329.026 -4.876 -28.391 302.233 358.504 4.598 336.871 -4.424 -33.599 320.396 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT67795.300S Mon Jul 26 23:38:51 2021 -1.02309922e+00 -9.26028786e-01 1.78387902e+00 3.57393908e+02 5.71548853e+00 3.29026163e+02 -4.87643577e+00 -2.83908588e+01 3.02232553e+02 -6.3940 -3.9757 0.0016 0.0020 0.0024 6.5823 18.1132 35.4146 40.4231 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 17.5803 35.3838 40.4064 54.1694 65.9510 78.7641 132.5207 138.2203 157.6322 185.5405 213.7279 223.5427 243.4609 263.6295 268.1362 303.2750 313.0208 322.7871 351.4189 365.2076 382.7982 397.6898 404.0576 418.2733 420.7283 439.1557 489.9807 509.9871 547.2910 560.9313 583.4060 623.9733 644.2086 652.2960 664.2411 684.6133 715.2656 732.2767 766.1381 797.0631 821.5136 836.7311 853.9301 870.5907 883.7578 890.0673 908.0415 911.5260 926.7476 935.5024 959.3171 964.2418 971.4181 986.8467 993.1823 1006.2860 1020.0037 1025.4580 1029.6764 1039.7901 1067.2055 1090.9156 1104.8644 1121.3173 1133.4320 1143.9248 1158.0875 1188.6092 1202.6475 1213.4742 1223.9285 1227.1998 1236.3660 1240.8792 1256.9600 1277.5202 1291.7476 1305.9534 1319.5825 1330.0586 1334.2080 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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 26-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/CONF1 #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 CONF15 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 1969.6214448420 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 -0.0550135738 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.948563 0.000000 8.878727 2.946244 0.000000 9.079022 2.778017 1.362732 0.000000 9.022658 4.855927 2.195682 2.255662 0.000000 8.336072 1.448389 2.520570 3.012339 4.599603 0.000000 8.941489 2.405087 3.902866 4.502446 6.049842 1.567956 0.000000 6.770881 2.442397 3.155528 3.563856 4.783040 1.571999 2.496078 0.000000 8.175453 2.875814 4.902338 5.281874 6.907356 2.395280 1.544055 2.472963 0.000000 6.674022 3.192745 4.622878 5.014772 6.337649 2.480082 2.441268 1.556608 1.535433 0.000000 9.021184 2.422757 1.468838 2.486040 3.624194 1.535617 2.575883 2.644951 3.798475 3.821864 0.000000 6.073485 3.767969 3.231509 3.952307 4.393207 2.661285 3.539824 1.546425 3.714401 2.576233 3.004300 0.000000 10.421433 2.782838 4.562872 5.004582 6.752554 2.597849 1.533200 3.870218 2.552723 3.819439 3.248236 4.985956 0.000000 9.003833 3.782741 4.370859 5.317025 6.403658 2.577626 1.542030 3.171845 2.528302 3.058145 2.969685 3.596715 2.491100 0.000000 4.562694 4.885183 4.537576 5.043697 5.276176 3.976107 4.744466 2.528234 4.499716 3.047464 4.490583 1.511175 6.240376 4.797019 0.000000 8.846025 4.259150 1.340955 2.202742 1.329542 3.690968 5.009063 4.010276 5.995782 5.514715 2.527356 3.567420 5.761348 5.186051 4.700619 0.000000 4.028675 5.944695 5.740608 6.368578 6.536271 4.917720 5.330537 3.504632 4.917678 3.485242 5.486966 2.539643 6.863235 5.098741 1.398056 5.862803 0.000000 4.026809 5.240642 4.890082 5.060972 5.210827 4.659242 5.663346 3.208578 5.326559 3.861563 5.182559 2.524752 7.078310 5.973710 1.400800 4.983951 2.402150 0.000000 2.734021 7.084203 6.958713 7.461654 7.536211 6.182813 6.601294 4.687397 6.002223 4.530960 6.815913 3.826749 8.124609 6.427742 2.435656 7.014571 1.395416 2.787523 0.000000 2.734874 6.496259 6.265925 6.367940 6.406374 5.974927 6.873407 4.466093 6.343051 4.827664 6.568516 3.814975 8.306668 7.146589 2.436140 6.288775 2.788385 1.392672 2.426714 0.000000 9.137336 4.065995 2.102487 1.323189 1.358631 4.203976 5.724739 4.487996 6.468847 6.009821 3.521668 4.525804 6.298027 6.397143 5.415223 2.100139 6.771801 5.214076 7.754291 6.422034 0.000000 1.771250 7.301717 7.160982 7.440749 7.461244 6.611263 7.260065 5.058313 6.618830 5.090520 7.257698 4.302294 8.753291 7.320200 2.791445 7.176961 2.396355 2.395689 1.389322 1.391775 7.584405 0.000000 6.580735 2.388982 3.258385 3.249715 4.595352 2.145952 3.300474 1.092133 3.108082 2.182958 3.161023 2.133112 4.483766 4.201883 2.724229 4.112508 3.891976 2.892027 4.875512 4.111165 4.079674 4.943117 0.000000 8.587071 2.632298 5.186881 5.296819 7.160082 2.741097 2.166812 2.943477 1.093381 2.175982 4.220045 4.389242 2.676670 3.460758 5.112162 6.387455 5.659315 5.711760 6.648350 6.691625 6.521926 7.093450 3.235956 0.000000 8.510758 3.919277 5.866643 6.335504 7.893192 3.380877 2.196156 3.413818 1.093266 2.203594 4.661436 4.455140 2.937194 2.687986 5.116866 6.912107 5.263904 6.051206 6.278866 6.956981 7.521191 7.038112 4.114572 1.764371 0.000000 6.324752 4.133132 5.116422 5.714043 6.752324 3.156526 2.908956 2.181059 2.166149 1.092964 4.258548 2.562404 4.357933 2.960648 2.838026 5.833517 2.859589 3.920998 3.940156 4.772997 6.624388 4.759802 2.975035 3.042495 2.406193 0.000000 6.174144 3.669982 5.316721 5.491020 6.860209 3.301528 3.385559 2.209915 2.198420 1.091549 4.701366 3.191752 4.618078 4.126918 3.224701 6.196879 3.611820 3.724003 4.374329 4.466979 6.418342 4.734625 2.351185 2.420678 2.738396 1.753242 0.000000 8.842956 3.377785 2.052157 3.320307 3.882602 2.179889 2.849361 2.915392 4.084174 3.976502 1.087552 2.794170 3.697994 2.648285 4.289434 2.599686 5.109367 5.184487 6.480747 6.538542 4.130172 7.073828 3.650904 4.734588 4.792876 4.130503 4.952252 0.000000 10.090541 2.646642 2.083954 2.872390 4.142012 2.152454 2.778213 3.559360 4.185861 4.555458 1.091050 4.073395 2.898680 3.214915 5.563116 3.121166 6.519903 6.250099 7.862120 7.635185 3.949980 8.328498 4.037073 4.493087 4.973122 5.036638 5.445277 1.768863 0.000000 6.533173 4.261293 3.610696 4.589132 4.900289 2.924393 3.412063 2.180918 3.763135 2.836600 3.073303 1.091918 4.861608 3.003681 2.139675 3.865710 2.633824 3.402840 4.022059 4.566295 5.205248 4.790037 3.048623 4.632944 4.311128 2.485702 3.654929 2.513138 4.053831 0.000000 6.500252 3.881930 2.537045 3.287797 3.353168 2.907383 4.081022 2.175038 4.512890 3.516918 2.770156 1.090558 5.380936 4.180001 2.119767 2.600679 3.296748 2.712981 4.477127 4.060226 3.639057 4.759282 2.459049 5.086204 5.344429 3.630520 4.098073 2.597764 3.852513 1.758583 0.000000 11.030163 3.130741 4.282591 4.821729 6.424655 2.892408 2.186948 4.355412 3.510257 4.601719 2.992452 5.281066 1.094288 2.762132 6.665909 5.405532 7.356741 7.512969 8.680049 8.811833 6.060091 9.313469 4.975452 3.698681 3.929601 5.079142 5.476699 3.409707 2.325589 5.089861 5.492014 0.000000 10.635682 2.467821 4.781426 4.922497 6.904627 2.861965 2.188746 4.101859 2.786544 4.065858 3.677905 5.415320 1.090333 3.463358 6.593900 6.075285 7.324333 7.254639 8.518514 8.455789 6.244319 9.007953 4.470671 2.461169 3.293535 4.808235 4.665369 4.358567 3.308308 5.490355 5.768411 1.770636 0.000000 10.883698 3.799226 5.584019 6.087840 7.779098 3.532305 2.158441 4.618993 2.826038 4.249694 4.207179 5.681578 1.094463 2.683647 6.853481 6.732332 7.295452 7.785858 8.524306 8.949645 7.374684 9.260737 5.310879 3.010753 2.787915 4.630281 5.019846 4.485588 3.861164 5.424919 6.196114 1.765227 1.767489 0.000000 8.092097 4.166954 4.374144 5.394851 6.208954 2.797081 2.210923 2.863071 2.810492 2.773397 3.161997 2.885910 3.470500 1.090579 3.954419 4.996854 4.119672 5.231904 5.456564 6.344903 6.340712 6.417629 3.954419 3.853638 2.990444 2.372205 3.835278 2.618072 3.707627 2.114258 3.578759 3.763824 4.349157 3.715264 0.000000 9.737470 4.106921 4.156853 5.231336 6.141033 2.928756 2.192954 3.799133 3.492353 4.012112 2.753270 4.043242 2.708002 1.093180 5.381456 4.864219 5.767157 6.539856 7.138929 7.780601 6.252397 8.019094 4.786106 4.313833 3.717330 3.946447 5.094980 2.276735 2.764679 3.385793 4.384197 2.525135 3.743909 2.971293 1.766763 0.000000 9.481910 4.559903 5.447809 6.349638 7.496409 3.509971 2.160703 4.020357 2.746136 3.523587 4.025439 4.499191 2.734071 1.093618 5.541349 6.275288 5.635442 6.758868 6.885154 7.838453 7.464488 7.872666 5.034818 3.662456 2.458478 3.297906 4.501617 3.717604 4.146803 3.855454 5.186689 3.135221 3.721432 2.467600 1.762422 1.762945 0.000000 8.892208 0.972881 2.485842 1.951842 4.125328 1.967231 3.251946 2.712086 3.741758 3.775044 2.492296 3.824126 3.661022 4.493598 4.891891 3.744726 6.096841 5.041745 7.190948 6.309471 3.195515 7.261266 2.370205 3.509551 4.814087 4.696431 4.160140 3.513919 2.793953 4.467197 3.691874 3.831951 3.338149 4.713559 4.758402 4.708215 5.366750 0.000000 8.899341 4.937709 2.127059 3.230336 2.154849 4.102021 5.213303 4.362002 6.266177 5.762407 2.841489 3.630937 6.030623 5.065661 4.755639 1.078430 5.738087 5.240103 6.918495 6.505203 3.156699 7.231040 4.675765 6.813514 7.076110 5.889120 6.537589 2.477925 3.428133 3.650039 2.720575 5.623470 6.514065 6.905604 4.771646 4.637195 6.122758 4.575191 0.000000 4.876654 6.081098 5.899660 6.699057 6.905015 4.898624 5.037944 3.683251 4.713127 3.472565 5.416397 2.746820 6.550026 4.529916 2.151483 6.054438 1.084372 3.388470 2.142693 3.872727 7.208732 3.376317 4.328175 5.599378 4.891445 2.594873 3.821337 4.890838 6.378819 2.401875 3.597303 7.021308 7.143310 6.861795 3.488970 5.190262 4.948324 6.360673 5.793141 0.000000 4.876126 4.784545 4.316466 4.261745 4.455281 4.421721 5.646932 3.162545 5.447390 4.121074 4.848459 2.719720 6.944296 6.147537 2.153568 4.427850 3.388080 1.085054 3.872555 2.141310 4.312759 3.377165 2.570315 5.691987 6.309918 4.424267 4.008106 5.027067 5.873744 3.747355 2.580711 7.308071 7.012782 7.762490 5.542845 6.624719 7.022945 4.409907 4.875390 4.289412 0.000000 2.872977 7.952103 7.883940 8.459537 8.515074 6.990417 7.230305 5.542658 6.574958 5.189496 7.634774 4.697058 8.742403 6.909062 3.416531 7.929251 2.158727 3.870302 1.082783 3.406815 8.782179 2.152693 5.827926 7.275238 6.689505 4.449865 5.039496 7.217556 8.653134 4.708791 5.401324 9.323444 9.195147 9.032720 5.910340 7.640743 7.232760 8.132693 7.745776 2.473497 4.955326 0.000000 2.872316 7.008805 6.778473 6.692743 6.679385 6.664476 7.668333 5.210788 7.121348 5.645488 7.242151 4.681326 9.042555 8.065204 3.417990 6.766360 3.871216 2.157296 3.406067 1.082843 6.609735 2.154307 4.670784 7.347490 7.789749 5.716137 5.183507 7.310748 8.287140 5.519452 4.783292 9.541990 9.094328 9.736406 7.316031 8.681433 8.786709 6.714862 7.083868 4.955545 2.473455 4.298551 0.000000 9.470170 4.659324 3.141847 2.101640 2.153682 5.033470 6.563965 5.243997 7.192202 6.718052 4.509117 5.369102 7.070563 7.357218 6.096732 3.143427 7.481984 5.677322 8.353022 6.764470 1.078834 8.022423 4.658324 7.119436 8.270270 7.404524 6.993983 5.183105 4.874698 6.141762 4.514640 6.871881 6.883545 8.159850 7.317364 7.258865 8.407075 3.710616 4.171515 8.017262 4.673884 9.410273 6.784595 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3840809 0.1471242 0.1178384 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= 1.20D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 8.83D-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= 638 638 638 638 638 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1361.06664287425 -1361.06664287 1 1.355967121857e+03 -7.126409701910e+03 2.439801886647e+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. PT584.800S Mon Jul 26 23:39:31 2021 GINC-CIBELES15 PAULAPLA 26-Jul-2021 0 Wavefunction metconazole_trans CONF15 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1361.0666429 RMSD=2.368e-09 Dipole=-1.183257,0.3807678,-1.881862 Quadrupole=-8.1594186,-3.5457238,11.7051424,-6.2645325,8.8489831,-4.650201 PG=C01 [X(C17H22Cl1N3O1)] 0 4.8529503466 3.4273090572 1.2745248218 0 -2.6405119535 -1.4630802038 1.1802272579 0 -1.0429186458 -2.8568173572 -0.8656327696 0 -0.9456635989 -3.4951819467 0.3343967835 0 0.6693449997 -4.2167094632 -1.0653011236 0 -2.2185122644 -0.789474711 -0.0305591024 0 -3.3460114115 0.2518262033 -0.3513762851 0 -0.9470623661 0.0686115561 0.3133642898 0 -3.0312769312 1.3441820523 0.6935191428 0 -1.5016789203 1.4768843445 0.6769515423 0 -2.06281475 -1.8367760746 -1.1427815352 0 0.1688389893 0.1368543644 -0.7550632889 0 -4.7656406936 -0.3054047085 -0.1937457914 0 -3.2101706584 0.8283217988 -1.7751234326 0 1.3452730951 0.9563452663 -0.2774794044 0 -0.073324309 -3.3003643403 -1.6788446466 0 1.5797801495 2.2484959438 -0.7569713035 0 2.2178539751 0.4392895725 0.6886970226 0 2.6496437119 3.0132531078 -0.2903611937 0 3.2918704383 1.1842029452 1.1694545967 0 0.0951836938 -4.2941176144 0.1636111897 0 3.491343745 2.4683894099 0.6713452051 0 -0.5043468988 -0.3936364045 1.1982848197 0 -3.3783555161 1.0144718975 1.676529288 0 -3.5411756564 2.282872946 0.4609415627 0 -1.1998113095 2.1976131972 -0.0872449776 0 -1.1031220362 1.8393784519 1.6262828418 0 -1.7712119819 -1.373563412 -2.0825529937 0 -3.0182375114 -2.343509068 -1.286933646 0 -0.219703478 0.5625718983 -1.6824700279 0 0.5273306526 -0.8675613848 -0.9829897579 0 -4.9581239514 -1.1216560084 -0.8967042108 0 -4.9498878485 -0.6729276908 0.8161086989 0 -5.4909772812 0.4870978096 -0.4027353764 0 -2.2099952003 1.2058433729 -1.9907360762 0 -3.461233638 0.0834218249 -2.5348162871 0 -3.9094841566 1.6613848335 -1.8889983056 0 -2.0276753354 -2.2052840334 1.3218695882 0 0.0549025958 -2.9361106731 -2.6857646355 0 0.9199976835 2.6695739081 -1.5074659625 0 2.0573281316 -0.5627290783 1.0727962947 0 2.8210337864 4.0125543332 -0.670416949 0 3.9613032984 0.772990667 1.9146473478 0 0.4439450376 -4.9475451498 0.9480094786 Gaussian 16 26-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/CONF1 #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 CONF15 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 1969.6214448420 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 -0.0550135738 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.948563 0.000000 8.878727 2.946244 0.000000 9.079022 2.778017 1.362732 0.000000 9.022658 4.855927 2.195682 2.255662 0.000000 8.336072 1.448389 2.520570 3.012339 4.599603 0.000000 8.941489 2.405087 3.902866 4.502446 6.049842 1.567956 0.000000 6.770881 2.442397 3.155528 3.563856 4.783040 1.571999 2.496078 0.000000 8.175453 2.875814 4.902338 5.281874 6.907356 2.395280 1.544055 2.472963 0.000000 6.674022 3.192745 4.622878 5.014772 6.337649 2.480082 2.441268 1.556608 1.535433 0.000000 9.021184 2.422757 1.468838 2.486040 3.624194 1.535617 2.575883 2.644951 3.798475 3.821864 0.000000 6.073485 3.767969 3.231509 3.952307 4.393207 2.661285 3.539824 1.546425 3.714401 2.576233 3.004300 0.000000 10.421433 2.782838 4.562872 5.004582 6.752554 2.597849 1.533200 3.870218 2.552723 3.819439 3.248236 4.985956 0.000000 9.003833 3.782741 4.370859 5.317025 6.403658 2.577626 1.542030 3.171845 2.528302 3.058145 2.969685 3.596715 2.491100 0.000000 4.562694 4.885183 4.537576 5.043697 5.276176 3.976107 4.744466 2.528234 4.499716 3.047464 4.490583 1.511175 6.240376 4.797019 0.000000 8.846025 4.259150 1.340955 2.202742 1.329542 3.690968 5.009063 4.010276 5.995782 5.514715 2.527356 3.567420 5.761348 5.186051 4.700619 0.000000 4.028675 5.944695 5.740608 6.368578 6.536271 4.917720 5.330537 3.504632 4.917678 3.485242 5.486966 2.539643 6.863235 5.098741 1.398056 5.862803 0.000000 4.026809 5.240642 4.890082 5.060972 5.210827 4.659242 5.663346 3.208578 5.326559 3.861563 5.182559 2.524752 7.078310 5.973710 1.400800 4.983951 2.402150 0.000000 2.734021 7.084203 6.958713 7.461654 7.536211 6.182813 6.601294 4.687397 6.002223 4.530960 6.815913 3.826749 8.124609 6.427742 2.435656 7.014571 1.395416 2.787523 0.000000 2.734874 6.496259 6.265925 6.367940 6.406374 5.974927 6.873407 4.466093 6.343051 4.827664 6.568516 3.814975 8.306668 7.146589 2.436140 6.288775 2.788385 1.392672 2.426714 0.000000 9.137336 4.065995 2.102487 1.323189 1.358631 4.203976 5.724739 4.487996 6.468847 6.009821 3.521668 4.525804 6.298027 6.397143 5.415223 2.100139 6.771801 5.214076 7.754291 6.422034 0.000000 1.771250 7.301717 7.160982 7.440749 7.461244 6.611263 7.260065 5.058313 6.618830 5.090520 7.257698 4.302294 8.753291 7.320200 2.791445 7.176961 2.396355 2.395689 1.389322 1.391775 7.584405 0.000000 6.580735 2.388982 3.258385 3.249715 4.595352 2.145952 3.300474 1.092133 3.108082 2.182958 3.161023 2.133112 4.483766 4.201883 2.724229 4.112508 3.891976 2.892027 4.875512 4.111165 4.079674 4.943117 0.000000 8.587071 2.632298 5.186881 5.296819 7.160082 2.741097 2.166812 2.943477 1.093381 2.175982 4.220045 4.389242 2.676670 3.460758 5.112162 6.387455 5.659315 5.711760 6.648350 6.691625 6.521926 7.093450 3.235956 0.000000 8.510758 3.919277 5.866643 6.335504 7.893192 3.380877 2.196156 3.413818 1.093266 2.203594 4.661436 4.455140 2.937194 2.687986 5.116866 6.912107 5.263904 6.051206 6.278866 6.956981 7.521191 7.038112 4.114572 1.764371 0.000000 6.324752 4.133132 5.116422 5.714043 6.752324 3.156526 2.908956 2.181059 2.166149 1.092964 4.258548 2.562404 4.357933 2.960648 2.838026 5.833517 2.859589 3.920998 3.940156 4.772997 6.624388 4.759802 2.975035 3.042495 2.406193 0.000000 6.174144 3.669982 5.316721 5.491020 6.860209 3.301528 3.385559 2.209915 2.198420 1.091549 4.701366 3.191752 4.618078 4.126918 3.224701 6.196879 3.611820 3.724003 4.374329 4.466979 6.418342 4.734625 2.351185 2.420678 2.738396 1.753242 0.000000 8.842956 3.377785 2.052157 3.320307 3.882602 2.179889 2.849361 2.915392 4.084174 3.976502 1.087552 2.794170 3.697994 2.648285 4.289434 2.599686 5.109367 5.184487 6.480747 6.538542 4.130172 7.073828 3.650904 4.734588 4.792876 4.130503 4.952252 0.000000 10.090541 2.646642 2.083954 2.872390 4.142012 2.152454 2.778213 3.559360 4.185861 4.555458 1.091050 4.073395 2.898680 3.214915 5.563116 3.121166 6.519903 6.250099 7.862120 7.635185 3.949980 8.328498 4.037073 4.493087 4.973122 5.036638 5.445277 1.768863 0.000000 6.533173 4.261293 3.610696 4.589132 4.900289 2.924393 3.412063 2.180918 3.763135 2.836600 3.073303 1.091918 4.861608 3.003681 2.139675 3.865710 2.633824 3.402840 4.022059 4.566295 5.205248 4.790037 3.048623 4.632944 4.311128 2.485702 3.654929 2.513138 4.053831 0.000000 6.500252 3.881930 2.537045 3.287797 3.353168 2.907383 4.081022 2.175038 4.512890 3.516918 2.770156 1.090558 5.380936 4.180001 2.119767 2.600679 3.296748 2.712981 4.477127 4.060226 3.639057 4.759282 2.459049 5.086204 5.344429 3.630520 4.098073 2.597764 3.852513 1.758583 0.000000 11.030163 3.130741 4.282591 4.821729 6.424655 2.892408 2.186948 4.355412 3.510257 4.601719 2.992452 5.281066 1.094288 2.762132 6.665909 5.405532 7.356741 7.512969 8.680049 8.811833 6.060091 9.313469 4.975452 3.698681 3.929601 5.079142 5.476699 3.409707 2.325589 5.089861 5.492014 0.000000 10.635682 2.467821 4.781426 4.922497 6.904627 2.861965 2.188746 4.101859 2.786544 4.065858 3.677905 5.415320 1.090333 3.463358 6.593900 6.075285 7.324333 7.254639 8.518514 8.455789 6.244319 9.007953 4.470671 2.461169 3.293535 4.808235 4.665369 4.358567 3.308308 5.490355 5.768411 1.770636 0.000000 10.883698 3.799226 5.584019 6.087840 7.779098 3.532305 2.158441 4.618993 2.826038 4.249694 4.207179 5.681578 1.094463 2.683647 6.853481 6.732332 7.295452 7.785858 8.524306 8.949645 7.374684 9.260737 5.310879 3.010753 2.787915 4.630281 5.019846 4.485588 3.861164 5.424919 6.196114 1.765227 1.767489 0.000000 8.092097 4.166954 4.374144 5.394851 6.208954 2.797081 2.210923 2.863071 2.810492 2.773397 3.161997 2.885910 3.470500 1.090579 3.954419 4.996854 4.119672 5.231904 5.456564 6.344903 6.340712 6.417629 3.954419 3.853638 2.990444 2.372205 3.835278 2.618072 3.707627 2.114258 3.578759 3.763824 4.349157 3.715264 0.000000 9.737470 4.106921 4.156853 5.231336 6.141033 2.928756 2.192954 3.799133 3.492353 4.012112 2.753270 4.043242 2.708002 1.093180 5.381456 4.864219 5.767157 6.539856 7.138929 7.780601 6.252397 8.019094 4.786106 4.313833 3.717330 3.946447 5.094980 2.276735 2.764679 3.385793 4.384197 2.525135 3.743909 2.971293 1.766763 0.000000 9.481910 4.559903 5.447809 6.349638 7.496409 3.509971 2.160703 4.020357 2.746136 3.523587 4.025439 4.499191 2.734071 1.093618 5.541349 6.275288 5.635442 6.758868 6.885154 7.838453 7.464488 7.872666 5.034818 3.662456 2.458478 3.297906 4.501617 3.717604 4.146803 3.855454 5.186689 3.135221 3.721432 2.467600 1.762422 1.762945 0.000000 8.892208 0.972881 2.485842 1.951842 4.125328 1.967231 3.251946 2.712086 3.741758 3.775044 2.492296 3.824126 3.661022 4.493598 4.891891 3.744726 6.096841 5.041745 7.190948 6.309471 3.195515 7.261266 2.370205 3.509551 4.814087 4.696431 4.160140 3.513919 2.793953 4.467197 3.691874 3.831951 3.338149 4.713559 4.758402 4.708215 5.366750 0.000000 8.899341 4.937709 2.127059 3.230336 2.154849 4.102021 5.213303 4.362002 6.266177 5.762407 2.841489 3.630937 6.030623 5.065661 4.755639 1.078430 5.738087 5.240103 6.918495 6.505203 3.156699 7.231040 4.675765 6.813514 7.076110 5.889120 6.537589 2.477925 3.428133 3.650039 2.720575 5.623470 6.514065 6.905604 4.771646 4.637195 6.122758 4.575191 0.000000 4.876654 6.081098 5.899660 6.699057 6.905015 4.898624 5.037944 3.683251 4.713127 3.472565 5.416397 2.746820 6.550026 4.529916 2.151483 6.054438 1.084372 3.388470 2.142693 3.872727 7.208732 3.376317 4.328175 5.599378 4.891445 2.594873 3.821337 4.890838 6.378819 2.401875 3.597303 7.021308 7.143310 6.861795 3.488970 5.190262 4.948324 6.360673 5.793141 0.000000 4.876126 4.784545 4.316466 4.261745 4.455281 4.421721 5.646932 3.162545 5.447390 4.121074 4.848459 2.719720 6.944296 6.147537 2.153568 4.427850 3.388080 1.085054 3.872555 2.141310 4.312759 3.377165 2.570315 5.691987 6.309918 4.424267 4.008106 5.027067 5.873744 3.747355 2.580711 7.308071 7.012782 7.762490 5.542845 6.624719 7.022945 4.409907 4.875390 4.289412 0.000000 2.872977 7.952103 7.883940 8.459537 8.515074 6.990417 7.230305 5.542658 6.574958 5.189496 7.634774 4.697058 8.742403 6.909062 3.416531 7.929251 2.158727 3.870302 1.082783 3.406815 8.782179 2.152693 5.827926 7.275238 6.689505 4.449865 5.039496 7.217556 8.653134 4.708791 5.401324 9.323444 9.195147 9.032720 5.910340 7.640743 7.232760 8.132693 7.745776 2.473497 4.955326 0.000000 2.872316 7.008805 6.778473 6.692743 6.679385 6.664476 7.668333 5.210788 7.121348 5.645488 7.242151 4.681326 9.042555 8.065204 3.417990 6.766360 3.871216 2.157296 3.406067 1.082843 6.609735 2.154307 4.670784 7.347490 7.789749 5.716137 5.183507 7.310748 8.287140 5.519452 4.783292 9.541990 9.094328 9.736406 7.316031 8.681433 8.786709 6.714862 7.083868 4.955545 2.473455 4.298551 0.000000 9.470170 4.659324 3.141847 2.101640 2.153682 5.033470 6.563965 5.243997 7.192202 6.718052 4.509117 5.369102 7.070563 7.357218 6.096732 3.143427 7.481984 5.677322 8.353022 6.764470 1.078834 8.022423 4.658324 7.119436 8.270270 7.404524 6.993983 5.183105 4.874698 6.141762 4.514640 6.871881 6.883545 8.159850 7.317364 7.258865 8.407075 3.710616 4.171515 8.017262 4.673884 9.410273 6.784595 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3840809 0.1471242 0.1178384 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= 1.20D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 8.83D-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= 638 638 638 638 638 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1361.06664287425 -1361.06664287 1 1.355967121857e+03 -7.126409701910e+03 2.439801886647e+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 5.0849 243.83 0.0081 0.000 84 86 -0.16347 84 87 -0.31347 85 86 0.55974 85 87 -0.23449 -1360.87977667 2 Singlet-A 5.5768 222.32 0.2300 0.000 84 86 0.25154 85 86 0.27902 85 87 0.58696 3 Singlet-A 5.7229 216.65 0.0012 0.000 85 88 0.69529 4 Singlet-A 5.8020 213.69 0.0008 0.000 85 89 0.53959 85 90 0.37652 85 91 0.17311 5 Singlet-A 6.0560 204.73 0.0023 0.000 85 89 -0.34931 85 90 0.58018 85 91 -0.16600 6 Singlet-A 6.1164 202.71 0.0053 0.000 83 86 0.67401 84 86 -0.13078 7 Singlet-A 6.1972 200.07 0.0280 0.000 81 88 0.11048 82 88 -0.15602 83 87 -0.28920 83 88 0.56681 84 88 -0.15675 8 Singlet-A 6.2197 199.34 0.0410 0.000 83 87 0.60465 83 88 0.27067 84 86 0.10764 84 87 -0.11190 9 Singlet-A 6.3200 196.18 0.2560 0.000 82 86 0.20662 83 86 0.16168 84 86 0.23516 84 87 0.46198 84 88 -0.13211 85 86 0.25528 85 87 -0.17854 10 Singlet-A 6.3803 194.32 0.0142 0.000 83 88 0.14476 84 88 0.64886 84 89 0.10874 PT31109.200S Tue Jul 27 00:12:02 2021 GINC-CIBELES15 PAULAPLA 27-Jul-2021 0 Electronic spectrum metconazole_trans CONF15 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1361.0666429 RMSD=3.117e-09 PG=C01 [X(C17H22Cl1N3O1)] 0 4.8529503466 3.4273090572 1.2745248218 0 -2.6405119535 -1.4630802038 1.1802272579 0 -1.0429186458 -2.8568173572 -0.8656327696 0 -0.9456635989 -3.4951819467 0.3343967835 0 0.6693449997 -4.2167094632 -1.0653011236 0 -2.2185122644 -0.789474711 -0.0305591024 0 -3.3460114115 0.2518262033 -0.3513762851 0 -0.9470623661 0.0686115561 0.3133642898 0 -3.0312769312 1.3441820523 0.6935191428 0 -1.5016789203 1.4768843445 0.6769515423 0 -2.06281475 -1.8367760746 -1.1427815352 0 0.1688389893 0.1368543644 -0.7550632889 0 -4.7656406936 -0.3054047085 -0.1937457914 0 -3.2101706584 0.8283217988 -1.7751234326 0 1.3452730951 0.9563452663 -0.2774794044 0 -0.073324309 -3.3003643403 -1.6788446466 0 1.5797801495 2.2484959438 -0.7569713035 0 2.2178539751 0.4392895725 0.6886970226 0 2.6496437119 3.0132531078 -0.2903611937 0 3.2918704383 1.1842029452 1.1694545967 0 0.0951836938 -4.2941176144 0.1636111897 0 3.491343745 2.4683894099 0.6713452051 0 -0.5043468988 -0.3936364045 1.1982848197 0 -3.3783555161 1.0144718975 1.676529288 0 -3.5411756564 2.282872946 0.4609415627 0 -1.1998113095 2.1976131972 -0.0872449776 0 -1.1031220362 1.8393784519 1.6262828418 0 -1.7712119819 -1.373563412 -2.0825529937 0 -3.0182375114 -2.343509068 -1.286933646 0 -0.219703478 0.5625718983 -1.6824700279 0 0.5273306526 -0.8675613848 -0.9829897579 0 -4.9581239514 -1.1216560084 -0.8967042108 0 -4.9498878485 -0.6729276908 0.8161086989 0 -5.4909772812 0.4870978096 -0.4027353764 0 -2.2099952003 1.2058433729 -1.9907360762 0 -3.461233638 0.0834218249 -2.5348162871 0 -3.9094841566 1.6613848335 -1.8889983056 0 -2.0276753354 -2.2052840334 1.3218695882 0 0.0549025958 -2.9361106731 -2.6857646355 0 0.9199976835 2.6695739081 -1.5074659625 0 2.0573281316 -0.5627290783 1.0727962947 0 2.8210337864 4.0125543332 -0.670416949 0 3.9613032984 0.772990667 1.9146473478 0 0.4439450376 -4.9475451498 0.9480094786 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/CONF1 #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 CONF15 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 1969.6214448420 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 -0.0550135738 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.948563 0.000000 8.878727 2.946244 0.000000 9.079022 2.778017 1.362732 0.000000 9.022658 4.855927 2.195682 2.255662 0.000000 8.336072 1.448389 2.520570 3.012339 4.599603 0.000000 8.941489 2.405087 3.902866 4.502446 6.049842 1.567956 0.000000 6.770881 2.442397 3.155528 3.563856 4.783040 1.571999 2.496078 0.000000 8.175453 2.875814 4.902338 5.281874 6.907356 2.395280 1.544055 2.472963 0.000000 6.674022 3.192745 4.622878 5.014772 6.337649 2.480082 2.441268 1.556608 1.535433 0.000000 9.021184 2.422757 1.468838 2.486040 3.624194 1.535617 2.575883 2.644951 3.798475 3.821864 0.000000 6.073485 3.767969 3.231509 3.952307 4.393207 2.661285 3.539824 1.546425 3.714401 2.576233 3.004300 0.000000 10.421433 2.782838 4.562872 5.004582 6.752554 2.597849 1.533200 3.870218 2.552723 3.819439 3.248236 4.985956 0.000000 9.003833 3.782741 4.370859 5.317025 6.403658 2.577626 1.542030 3.171845 2.528302 3.058145 2.969685 3.596715 2.491100 0.000000 4.562694 4.885183 4.537576 5.043697 5.276176 3.976107 4.744466 2.528234 4.499716 3.047464 4.490583 1.511175 6.240376 4.797019 0.000000 8.846025 4.259150 1.340955 2.202742 1.329542 3.690968 5.009063 4.010276 5.995782 5.514715 2.527356 3.567420 5.761348 5.186051 4.700619 0.000000 4.028675 5.944695 5.740608 6.368578 6.536271 4.917720 5.330537 3.504632 4.917678 3.485242 5.486966 2.539643 6.863235 5.098741 1.398056 5.862803 0.000000 4.026809 5.240642 4.890082 5.060972 5.210827 4.659242 5.663346 3.208578 5.326559 3.861563 5.182559 2.524752 7.078310 5.973710 1.400800 4.983951 2.402150 0.000000 2.734021 7.084203 6.958713 7.461654 7.536211 6.182813 6.601294 4.687397 6.002223 4.530960 6.815913 3.826749 8.124609 6.427742 2.435656 7.014571 1.395416 2.787523 0.000000 2.734874 6.496259 6.265925 6.367940 6.406374 5.974927 6.873407 4.466093 6.343051 4.827664 6.568516 3.814975 8.306668 7.146589 2.436140 6.288775 2.788385 1.392672 2.426714 0.000000 9.137336 4.065995 2.102487 1.323189 1.358631 4.203976 5.724739 4.487996 6.468847 6.009821 3.521668 4.525804 6.298027 6.397143 5.415223 2.100139 6.771801 5.214076 7.754291 6.422034 0.000000 1.771250 7.301717 7.160982 7.440749 7.461244 6.611263 7.260065 5.058313 6.618830 5.090520 7.257698 4.302294 8.753291 7.320200 2.791445 7.176961 2.396355 2.395689 1.389322 1.391775 7.584405 0.000000 6.580735 2.388982 3.258385 3.249715 4.595352 2.145952 3.300474 1.092133 3.108082 2.182958 3.161023 2.133112 4.483766 4.201883 2.724229 4.112508 3.891976 2.892027 4.875512 4.111165 4.079674 4.943117 0.000000 8.587071 2.632298 5.186881 5.296819 7.160082 2.741097 2.166812 2.943477 1.093381 2.175982 4.220045 4.389242 2.676670 3.460758 5.112162 6.387455 5.659315 5.711760 6.648350 6.691625 6.521926 7.093450 3.235956 0.000000 8.510758 3.919277 5.866643 6.335504 7.893192 3.380877 2.196156 3.413818 1.093266 2.203594 4.661436 4.455140 2.937194 2.687986 5.116866 6.912107 5.263904 6.051206 6.278866 6.956981 7.521191 7.038112 4.114572 1.764371 0.000000 6.324752 4.133132 5.116422 5.714043 6.752324 3.156526 2.908956 2.181059 2.166149 1.092964 4.258548 2.562404 4.357933 2.960648 2.838026 5.833517 2.859589 3.920998 3.940156 4.772997 6.624388 4.759802 2.975035 3.042495 2.406193 0.000000 6.174144 3.669982 5.316721 5.491020 6.860209 3.301528 3.385559 2.209915 2.198420 1.091549 4.701366 3.191752 4.618078 4.126918 3.224701 6.196879 3.611820 3.724003 4.374329 4.466979 6.418342 4.734625 2.351185 2.420678 2.738396 1.753242 0.000000 8.842956 3.377785 2.052157 3.320307 3.882602 2.179889 2.849361 2.915392 4.084174 3.976502 1.087552 2.794170 3.697994 2.648285 4.289434 2.599686 5.109367 5.184487 6.480747 6.538542 4.130172 7.073828 3.650904 4.734588 4.792876 4.130503 4.952252 0.000000 10.090541 2.646642 2.083954 2.872390 4.142012 2.152454 2.778213 3.559360 4.185861 4.555458 1.091050 4.073395 2.898680 3.214915 5.563116 3.121166 6.519903 6.250099 7.862120 7.635185 3.949980 8.328498 4.037073 4.493087 4.973122 5.036638 5.445277 1.768863 0.000000 6.533173 4.261293 3.610696 4.589132 4.900289 2.924393 3.412063 2.180918 3.763135 2.836600 3.073303 1.091918 4.861608 3.003681 2.139675 3.865710 2.633824 3.402840 4.022059 4.566295 5.205248 4.790037 3.048623 4.632944 4.311128 2.485702 3.654929 2.513138 4.053831 0.000000 6.500252 3.881930 2.537045 3.287797 3.353168 2.907383 4.081022 2.175038 4.512890 3.516918 2.770156 1.090558 5.380936 4.180001 2.119767 2.600679 3.296748 2.712981 4.477127 4.060226 3.639057 4.759282 2.459049 5.086204 5.344429 3.630520 4.098073 2.597764 3.852513 1.758583 0.000000 11.030163 3.130741 4.282591 4.821729 6.424655 2.892408 2.186948 4.355412 3.510257 4.601719 2.992452 5.281066 1.094288 2.762132 6.665909 5.405532 7.356741 7.512969 8.680049 8.811833 6.060091 9.313469 4.975452 3.698681 3.929601 5.079142 5.476699 3.409707 2.325589 5.089861 5.492014 0.000000 10.635682 2.467821 4.781426 4.922497 6.904627 2.861965 2.188746 4.101859 2.786544 4.065858 3.677905 5.415320 1.090333 3.463358 6.593900 6.075285 7.324333 7.254639 8.518514 8.455789 6.244319 9.007953 4.470671 2.461169 3.293535 4.808235 4.665369 4.358567 3.308308 5.490355 5.768411 1.770636 0.000000 10.883698 3.799226 5.584019 6.087840 7.779098 3.532305 2.158441 4.618993 2.826038 4.249694 4.207179 5.681578 1.094463 2.683647 6.853481 6.732332 7.295452 7.785858 8.524306 8.949645 7.374684 9.260737 5.310879 3.010753 2.787915 4.630281 5.019846 4.485588 3.861164 5.424919 6.196114 1.765227 1.767489 0.000000 8.092097 4.166954 4.374144 5.394851 6.208954 2.797081 2.210923 2.863071 2.810492 2.773397 3.161997 2.885910 3.470500 1.090579 3.954419 4.996854 4.119672 5.231904 5.456564 6.344903 6.340712 6.417629 3.954419 3.853638 2.990444 2.372205 3.835278 2.618072 3.707627 2.114258 3.578759 3.763824 4.349157 3.715264 0.000000 9.737470 4.106921 4.156853 5.231336 6.141033 2.928756 2.192954 3.799133 3.492353 4.012112 2.753270 4.043242 2.708002 1.093180 5.381456 4.864219 5.767157 6.539856 7.138929 7.780601 6.252397 8.019094 4.786106 4.313833 3.717330 3.946447 5.094980 2.276735 2.764679 3.385793 4.384197 2.525135 3.743909 2.971293 1.766763 0.000000 9.481910 4.559903 5.447809 6.349638 7.496409 3.509971 2.160703 4.020357 2.746136 3.523587 4.025439 4.499191 2.734071 1.093618 5.541349 6.275288 5.635442 6.758868 6.885154 7.838453 7.464488 7.872666 5.034818 3.662456 2.458478 3.297906 4.501617 3.717604 4.146803 3.855454 5.186689 3.135221 3.721432 2.467600 1.762422 1.762945 0.000000 8.892208 0.972881 2.485842 1.951842 4.125328 1.967231 3.251946 2.712086 3.741758 3.775044 2.492296 3.824126 3.661022 4.493598 4.891891 3.744726 6.096841 5.041745 7.190948 6.309471 3.195515 7.261266 2.370205 3.509551 4.814087 4.696431 4.160140 3.513919 2.793953 4.467197 3.691874 3.831951 3.338149 4.713559 4.758402 4.708215 5.366750 0.000000 8.899341 4.937709 2.127059 3.230336 2.154849 4.102021 5.213303 4.362002 6.266177 5.762407 2.841489 3.630937 6.030623 5.065661 4.755639 1.078430 5.738087 5.240103 6.918495 6.505203 3.156699 7.231040 4.675765 6.813514 7.076110 5.889120 6.537589 2.477925 3.428133 3.650039 2.720575 5.623470 6.514065 6.905604 4.771646 4.637195 6.122758 4.575191 0.000000 4.876654 6.081098 5.899660 6.699057 6.905015 4.898624 5.037944 3.683251 4.713127 3.472565 5.416397 2.746820 6.550026 4.529916 2.151483 6.054438 1.084372 3.388470 2.142693 3.872727 7.208732 3.376317 4.328175 5.599378 4.891445 2.594873 3.821337 4.890838 6.378819 2.401875 3.597303 7.021308 7.143310 6.861795 3.488970 5.190262 4.948324 6.360673 5.793141 0.000000 4.876126 4.784545 4.316466 4.261745 4.455281 4.421721 5.646932 3.162545 5.447390 4.121074 4.848459 2.719720 6.944296 6.147537 2.153568 4.427850 3.388080 1.085054 3.872555 2.141310 4.312759 3.377165 2.570315 5.691987 6.309918 4.424267 4.008106 5.027067 5.873744 3.747355 2.580711 7.308071 7.012782 7.762490 5.542845 6.624719 7.022945 4.409907 4.875390 4.289412 0.000000 2.872977 7.952103 7.883940 8.459537 8.515074 6.990417 7.230305 5.542658 6.574958 5.189496 7.634774 4.697058 8.742403 6.909062 3.416531 7.929251 2.158727 3.870302 1.082783 3.406815 8.782179 2.152693 5.827926 7.275238 6.689505 4.449865 5.039496 7.217556 8.653134 4.708791 5.401324 9.323444 9.195147 9.032720 5.910340 7.640743 7.232760 8.132693 7.745776 2.473497 4.955326 0.000000 2.872316 7.008805 6.778473 6.692743 6.679385 6.664476 7.668333 5.210788 7.121348 5.645488 7.242151 4.681326 9.042555 8.065204 3.417990 6.766360 3.871216 2.157296 3.406067 1.082843 6.609735 2.154307 4.670784 7.347490 7.789749 5.716137 5.183507 7.310748 8.287140 5.519452 4.783292 9.541990 9.094328 9.736406 7.316031 8.681433 8.786709 6.714862 7.083868 4.955545 2.473455 4.298551 0.000000 9.470170 4.659324 3.141847 2.101640 2.153682 5.033470 6.563965 5.243997 7.192202 6.718052 4.509117 5.369102 7.070563 7.357218 6.096732 3.143427 7.481984 5.677322 8.353022 6.764470 1.078834 8.022423 4.658324 7.119436 8.270270 7.404524 6.993983 5.183105 4.874698 6.141762 4.514640 6.871881 6.883545 8.159850 7.317364 7.258865 8.407075 3.710616 4.171515 8.017262 4.673884 9.410273 6.784595 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3840809 0.1471242 0.1178384 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= 1.23D-06 NBF= 1064 NBsUse= 1060 1.00D-06 EigRej= 9.02D-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= 1174 1173 1173 1174 1174 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1361.07251433095 -1361.12831499264 -0.055800661684 -1361.12828206750 0.000032925140 -1361.12858643564 -0.000304368146 -1361.12861476169 -0.000028326047 -1361.12861827714 -0.000003515451 -1361.12861860518 -0.000000328042 -1361.12861863013 -0.000000024946 -1361.12861863404 -0.000000003906 -1361.12861863422 -0.000000000181 -1361.12861863440 -0.000000000187 -1361.12861863449 -0.000000000087 -1361.12861863 12 1.355695347704e+03 -7.126499304187e+03 2.440101287317e+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. PT24277.700S Tue Jul 27 00:37:23 2021 GINC-CIBELES15 PAULAPLA 27-Jul-2021 0 Single Point metconazole_transCONF15 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1361.1286186 RMSD=3.376e-09 Dipole=-1.1979699,0.3553875,-1.8523139 Quadrupole=-8.1001723,-3.5478961,11.6480684,-6.2914006,8.4733745,-4.5994199 PG=C01 [X(C17H22Cl1N3O1)] 0 4.8529503466 3.4273090572 1.2745248218 0 -2.6405119535 -1.4630802038 1.1802272579 0 -1.0429186458 -2.8568173572 -0.8656327696 0 -0.9456635989 -3.4951819467 0.3343967835 0 0.6693449997 -4.2167094632 -1.0653011236 0 -2.2185122644 -0.789474711 -0.0305591024 0 -3.3460114115 0.2518262033 -0.3513762851 0 -0.9470623661 0.0686115561 0.3133642898 0 -3.0312769312 1.3441820523 0.6935191428 0 -1.5016789203 1.4768843445 0.6769515423 0 -2.06281475 -1.8367760746 -1.1427815352 0 0.1688389893 0.1368543644 -0.7550632889 0 -4.7656406936 -0.3054047085 -0.1937457914 0 -3.2101706584 0.8283217988 -1.7751234326 0 1.3452730951 0.9563452663 -0.2774794044 0 -0.073324309 -3.3003643403 -1.6788446466 0 1.5797801495 2.2484959438 -0.7569713035 0 2.2178539751 0.4392895725 0.6886970226 0 2.6496437119 3.0132531078 -0.2903611937 0 3.2918704383 1.1842029452 1.1694545967 0 0.0951836938 -4.2941176144 0.1636111897 0 3.491343745 2.4683894099 0.6713452051 0 -0.5043468988 -0.3936364045 1.1982848197 0 -3.3783555161 1.0144718975 1.676529288 0 -3.5411756564 2.282872946 0.4609415627 0 -1.1998113095 2.1976131972 -0.0872449776 0 -1.1031220362 1.8393784519 1.6262828418 0 -1.7712119819 -1.373563412 -2.0825529937 0 -3.0182375114 -2.343509068 -1.286933646 0 -0.219703478 0.5625718983 -1.6824700279 0 0.5273306526 -0.8675613848 -0.9829897579 0 -4.9581239514 -1.1216560084 -0.8967042108 0 -4.9498878485 -0.6729276908 0.8161086989 0 -5.4909772812 0.4870978096 -0.4027353764 0 -2.2099952003 1.2058433729 -1.9907360762 0 -3.461233638 0.0834218249 -2.5348162871 0 -3.9094841566 1.6613848335 -1.8889983056 0 -2.0276753354 -2.2052840334 1.3218695882 0 0.0549025958 -2.9361106731 -2.6857646355 0 0.9199976835 2.6695739081 -1.5074659625 0 2.0573281316 -0.5627290783 1.0727962947 0 2.8210337864 4.0125543332 -0.670416949 0 3.9613032984 0.772990667 1.9146473478 0 0.4439450376 -4.9475451498 0.9480094786