Gaussian 16 GINC-CIBELES08 PAULAPLA Optimization metconazole_trans CONF77 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-2587744/Gau-26773.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2587744/" chk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_trans/water/CONF77/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 CONF77 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 1.7353 1.41 0.9646 1.3374 1.4489 1.3324 1.3086 1.3133 1.3434 1.5683 1.5406 1.539 1.5413 1.5326 1.5287 1.5304 1.5306 1.0948 1.5407 1.091 1.0921 1.0932 1.0898 1.0887 1.0908 1.5051 1.0901 1.0934 1.0911 1.0907 1.0898 1.0899 1.0934 1.0913 1.3918 1.3934 1.0762 1.3878 1.0831 1.3864 1.0833 1.3847 1.0814 1.3862 1.0814 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 20 109.1667 121.5237 109.4157 129.0605 102.5053 101.9333 113.6569 108.351 109.3221 101.7564 108.6832 115.0374 102.5899 110.395 114.7239 110.4188 111.6717 107.0488 104.1242 118.7563 104.9203 114.1109 108.2455 105.9984 106.9068 110.7188 110.3733 112.3354 110.3285 106.2229 106.0451 110.2184 111.2351 110.5424 112.4044 106.4519 115.5389 106.355 107.0926 111.4659 109.0346 106.9354 111.0108 110.6509 109.9497 108.639 109.0908 107.4102 109.1646 111.9385 113.6735 107.1056 106.9226 107.7177 113.2139 112.0859 109.6148 108.0696 106.7013 106.8222 121.1436 120.8181 118.0274 110.7265 123.4822 125.777 121.4792 119.8195 118.7009 121.4347 119.8542 118.7095 119.0552 120.2148 120.7296 119.0917 120.2582 120.6493 115.4166 121.3725 123.2085 119.576 119.5119 120.9116 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 59.1268 171.4402 -62.4876 179.6031 -0.5019 -118.1049 6.1516 120.2212 62.0228 -173.7208 -59.6512 0.3873 -178.3089 -179.728 1.5758 0.4779 179.9355 -0.0877 178.5719 -0.2569 -179.7033 156.9775 39.3048 -81.7299 40.7295 -76.9432 162.0221 -81.0531 161.2741 40.2394 -161.4641 70.3233 -47.8132 -41.4079 -169.6205 72.243 75.8725 -52.3401 -170.4766 -57.6344 -179.1834 62.9916 177.7944 56.2454 -61.5796 64.507 -57.042 -174.867 -25.1629 -147.8211 94.8505 92.493 -30.1653 -147.4936 -148.5227 88.819 -28.5093 174.5338 -67.0623 55.2693 61.7939 -179.8022 -57.4707 -59.9633 58.4407 -179.2278 -64.8622 57.7026 176.138 51.3178 173.8825 -67.682 172.284 -65.1512 53.2842 26.0633 -93.6077 148.5588 157.0676 37.3966 -80.4369 -85.1912 155.1378 37.3044 -169.08 70.2141 -48.2736 67.5148 -53.191 -171.6788 -51.5078 -172.2136 69.2986 -0.1456 119.3133 -121.8954 121.498 -119.0431 -0.2518 -120.1877 -0.7288 118.0625 -99.8754 78.8938 22.0119 -159.2189 138.8126 -42.4182 178.8769 -1.3623 0.0743 179.8351 -178.9763 1.4898 -0.1697 -179.7035 0.0405 179.7915 -179.7228 0.0281 0.1477 -179.5382 179.6867 0.0009 179.6882 -0.0648 -0.0615 -179.8145 -179.7806 -0.0274 -0.096 179.6572 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1981.0659938929 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= 1.00D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 7.42D-07 NBFU= 622 Berny optimization. local minimum Step number 11 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00314 0.00370 0.00405 0.00666 0.00692 0.00990 0.01082 0.01507 0.01585 0.01739 0.02149 0.02194 0.02220 0.02227 0.02248 0.02269 0.02270 0.02276 0.02282 0.02348 0.02603 0.02657 0.02856 0.03455 0.04067 0.04224 0.04299 0.04483 0.04633 0.04882 0.05178 0.05251 0.05314 0.05319 0.05461 0.05616 0.05686 0.05696 0.05992 0.06292 0.06727 0.06981 0.07234 0.07366 0.07457 0.08741 0.09232 0.09972 0.10008 0.10556 0.12670 0.13405 0.13897 0.15414 0.15803 0.15998 0.15999 0.16000 0.16000 0.16000 0.16002 0.16004 0.16024 0.16054 0.16233 0.16423 0.17321 0.17706 0.19687 0.20986 0.22000 0.22133 0.23156 0.23565 0.24812 0.24872 0.24996 0.25048 0.25348 0.26575 0.27778 0.28115 0.28942 0.29335 0.29399 0.29591 0.30493 0.31174 0.32583 0.34250 0.34403 0.34433 0.34461 0.34559 0.34593 0.34668 0.34693 0.34721 0.34765 0.34808 0.34845 0.34875 0.34999 0.35155 0.35604 0.35655 0.35824 0.35826 0.36211 0.36606 0.38730 0.41441 0.41973 0.43094 0.43368 0.47027 0.47420 0.48052 0.49251 0.50281 0.53288 0.54551 0.56927 0.59967 0.63353 -5.36332215e-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 3.34793 2.71059 1.82671 2.57520 2.76458 2.53561 2.49784 2.51316 2.57173 2.98831 2.91927 2.92064 2.93852 2.91354 2.90246 2.90730 2.90755 2.06604 2.93490 2.06404 2.06516 2.06755 2.06192 2.05531 2.05955 2.85585 2.05906 2.06640 2.06661 2.06485 2.06272 2.06302 2.07012 2.06728 2.64270 2.64615 2.03445 2.63632 2.04962 2.63278 2.05044 2.62629 2.04629 2.62930 2.04626 2.03878 1.89407 2.11787 1.90866 2.25636 1.79403 1.79092 1.98268 1.88537 1.89785 1.77896 1.89894 2.02087 1.78465 1.92531 1.99513 1.92644 1.95912 1.87313 1.81150 2.07207 1.81879 2.00874 1.89213 1.84679 1.86834 1.92504 1.92205 1.95854 1.92486 1.86565 1.84628 1.91302 1.94116 1.92922 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1.95915 1.87310 1.81149 2.07205 1.81879 2.00876 1.89213 1.84680 1.86836 1.92503 1.92202 1.95851 1.92487 1.86570 1.84630 1.91303 1.94113 1.92924 1.96764 1.86705 2.01801 1.85207 1.86971 1.93874 1.89313 1.88731 1.93928 1.93043 1.90383 1.90155 1.90603 1.88168 1.90064 1.94140 1.97115 1.88468 1.87598 1.88705 1.96896 1.94082 1.91041 1.89190 1.87195 1.87631 2.11410 2.10478 2.06374 1.92846 2.14460 2.21012 2.11833 2.08722 2.07763 2.11884 2.08629 2.07805 2.07245 2.10615 2.10458 2.07208 2.10695 2.10415 2.00265 2.12500 2.15551 2.08171 2.08056 2.12092 1.04551 3.00535 -1.07163 3.11254 -0.00545 -2.06501 0.09275 2.10587 1.04782 -3.07761 -1.06448 0.00373 -3.13408 -3.11183 0.03355 0.00559 3.13975 -0.00029 3.13734 -0.00348 -3.13749 2.73112 0.68193 -1.43053 0.70763 -1.34156 2.82916 -1.43549 2.79850 0.68603 -2.84087 1.18683 -0.86115 -0.74762 -3.00310 1.23210 1.31002 -0.94546 -2.99345 -1.08752 3.08406 1.01210 3.02800 0.91639 -1.15556 1.03813 -1.07348 3.13775 -0.40937 -2.54473 1.68341 1.63898 -0.49637 -2.55142 -2.55541 1.59242 -0.46263 3.07969 -1.12847 0.99711 1.12027 -3.08789 -0.96232 -1.01976 1.05527 -3.10235 -1.12462 1.00526 3.07580 0.89783 3.02771 -1.18494 3.01748 -1.13583 0.93471 0.49460 -1.58566 2.63657 2.78795 0.70768 -1.35327 -1.43172 2.77120 0.71024 -2.92266 1.24628 -0.82047 1.19927 -0.91497 -2.98172 -0.88947 -3.00371 1.21273 -0.04393 2.02559 -2.16894 2.07037 -2.14329 -0.05464 -2.13489 -0.06537 2.02328 -1.74779 1.35718 0.38333 -2.79489 2.43451 -0.74371 3.10547 -0.03542 -0.00034 -3.14123 -3.10668 0.03600 -0.00067 -3.14117 -0.00049 3.14084 3.14040 -0.00145 0.00248 -3.13685 -3.14020 0.00366 3.14116 0.00238 -0.00017 -3.13895 3.14104 -0.00336 -0.00281 3.13598 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000005 0.000583 0.000154 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.600831e-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 1.7716 1.4344 0.9667 1.3627 1.463 1.3418 1.3218 1.3299 1.3609 1.5813 1.5448 1.5455 1.555 1.5418 1.5359 1.5385 1.5386 1.0933 1.5531 1.0922 1.0928 1.0941 1.0911 1.0876 1.0899 1.5112 1.0896 1.0935 1.0936 1.0927 1.0915 1.0917 1.0955 1.094 1.3985 1.4003 1.0766 1.3951 1.0846 1.3932 1.085 1.3898 1.0829 1.3914 1.0828 1.0789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 6 4 4 11 3 16 2 2 2 7 7 8 6 6 6 9 9 13 6 6 6 10 10 12 7 7 7 10 10 24 8 8 8 9 9 26 3 3 3 6 6 28 8 8 8 15 15 30 7 7 7 32 32 33 7 7 7 35 35 36 12 12 17 3 3 5 15 15 19 15 15 20 17 17 22 18 18 22 4 4 5 1 1 19 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 38 11 16 16 21 21 7 8 11 8 11 11 9 13 14 13 14 14 10 12 23 12 23 23 10 24 25 24 25 25 9 26 27 26 27 27 6 28 29 28 29 29 15 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 17 18 18 5 39 39 19 40 40 20 41 41 22 42 42 22 43 43 5 44 44 19 20 20 108.5225 121.3451 109.3579 129.2801 102.7903 102.6124 113.5991 108.024 108.7386 101.9271 108.8014 115.7876 102.2529 110.3123 114.3127 110.3769 112.249 107.3227 103.7911 118.7209 104.209 115.0921 108.4111 105.8134 107.0483 110.2967 110.1253 112.2161 110.2864 106.8938 105.7841 109.6082 111.2203 110.5359 112.74 106.9722 115.6225 106.118 107.1266 111.0857 108.4697 108.1271 111.1129 110.6054 109.0836 108.9516 109.2074 107.8093 108.8995 111.237 112.938 107.9832 107.4823 108.1203 112.8151 111.2026 109.4582 108.3967 107.2516 107.5048 121.1299 120.5936 118.2443 110.4935 122.8795 126.6264 121.3714 119.5898 119.0388 121.4005 119.536 119.0634 118.7419 120.6722 120.5859 118.7205 120.7183 120.5611 114.7449 121.7533 123.5003 119.2726 119.206 121.5212 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 59.924 172.2154 -61.3808 178.3323 -0.3019 -118.3146 5.3217 120.6581 60.0206 -176.343 -61.0067 0.1959 -179.5636 -178.2971 1.9433 0.32 179.8895 -0.0004 179.748 -0.2091 -179.7702 156.4857 39.0776 -81.9616 40.5487 -76.8595 162.1013 -82.2447 160.3472 39.3079 -162.7706 68.0002 -49.3409 -42.8358 -172.065 70.5939 75.0615 -54.1677 -171.5088 -62.3055 176.7027 57.9945 173.4957 52.504 -66.2042 59.4821 -61.5097 179.7821 -23.4616 -145.8106 96.446 93.9003 -28.4487 -146.1921 -146.4213 91.2298 -26.5137 176.4493 -64.6589 57.1296 64.1839 -176.9242 -55.1358 -58.4283 60.4636 -177.748 -64.4257 57.6088 176.2434 51.4509 173.4855 -67.8799 172.8955 -65.07 53.5646 28.3339 -90.8545 151.0632 159.7339 40.5455 -77.5368 -82.0365 158.7752 40.6928 -167.4499 71.4115 -47.0019 68.7193 -52.4193 -170.8327 -50.9562 -172.0948 69.4918 -2.5108 116.0631 -124.2676 118.6313 -122.7949 -3.1255 -122.3151 -3.7413 115.9281 -100.1494 77.7531 21.9551 -160.1424 139.4759 -42.6216 177.9304 -2.0296 -0.0201 -179.9801 -177.9998 2.0634 -0.0378 -179.9747 -0.0285 179.9564 179.9318 -0.0833 0.1421 -179.7281 -179.9207 0.2091 179.9767 0.1374 -0.0082 -179.8475 179.9674 -0.1932 -0.1622 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0552746759 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 8.596173 0.000000 8.982844 2.921497 0.000000 8.820989 4.146607 1.337391 0.000000 9.419065 4.214455 2.176805 2.241983 0.000000 8.235941 1.410021 2.527952 3.553155 4.372516 0.000000 8.811149 2.494482 3.860811 4.795926 5.856637 1.568319 0.000000 6.715137 2.393591 3.164552 3.776233 4.746279 1.540560 2.411951 0.000000 8.164521 3.688920 4.326641 4.887440 6.399856 2.426738 1.541314 2.453425 0.000000 6.777597 3.649646 3.951486 4.280489 5.783217 2.421991 2.476022 1.530381 1.540720 0.000000 9.072434 2.406792 1.448919 2.431936 3.589334 1.538986 2.524764 2.597802 3.074575 3.117299 0.000000 6.027413 3.128134 3.018578 3.262434 3.996288 2.642884 3.866878 1.530599 3.823427 2.568767 3.167489 0.000000 8.739808 2.824858 5.047516 6.071178 6.824151 2.546361 1.532649 3.032847 2.524475 3.285023 3.859065 4.500810 0.000000 10.319857 3.282117 4.283605 5.263014 6.303235 2.608047 1.528673 3.813817 2.540215 3.779634 2.873421 5.148914 2.461641 0.000000 4.522480 4.362779 4.489817 4.534345 5.219284 3.927875 4.889425 2.501970 4.573761 3.112754 4.615442 1.505061 5.253949 6.308810 0.000000 9.339978 3.001283 1.332360 2.179098 1.313303 3.219458 4.666787 3.876898 5.385186 4.970073 2.511474 3.511773 5.609042 5.066100 4.917780 0.000000 3.988663 5.550044 5.206437 4.928837 5.953645 4.874414 5.680358 3.426048 5.012525 3.472637 5.342341 2.523736 6.182459 7.056212 1.391844 5.810136 0.000000 3.988130 4.694535 5.459149 5.690937 5.995480 4.592338 5.472354 3.236513 5.346008 4.023205 5.549184 2.521026 5.459577 6.951263 1.393401 5.657553 2.387763 0.000000 2.701948 6.733708 6.583195 6.284393 7.210425 6.124692 6.812872 4.617338 6.065584 4.562322 6.701611 3.806510 7.133008 8.240835 2.425004 7.126653 1.387825 2.771689 0.000000 2.702309 6.040077 6.785234 6.902365 7.243350 5.899709 6.638492 4.476482 6.346562 4.997977 6.868142 3.803357 6.510301 8.149944 2.424637 6.999874 2.770868 1.386449 2.410556 0.000000 9.075862 4.698884 2.063754 1.308641 1.343438 4.443271 5.838623 4.616885 6.068185 5.354949 3.459758 3.791597 6.987593 6.321272 4.945697 2.063790 5.393539 5.967373 6.671469 7.145857 0.000000 1.735293 6.928202 7.254774 7.142420 7.766424 6.547720 7.221776 5.034174 6.651132 5.212204 7.352142 4.292123 7.266146 8.719869 2.787199 7.630168 2.389545 2.390083 1.384676 1.386155 7.438691 0.000000 6.409152 2.478927 4.060103 4.778154 5.455578 2.107218 2.659691 1.094779 2.881103 2.142364 3.477393 2.113040 2.671513 4.151788 2.620523 4.554498 3.710113 2.862032 4.684874 4.039534 5.500204 4.806140 0.000000 8.242445 4.454688 5.405197 5.964033 7.456266 3.343225 2.180788 3.223194 1.091027 2.200406 4.139454 4.620870 2.575157 3.034619 5.130760 6.425382 5.495366 5.744505 6.371529 6.590044 7.138914 6.862249 3.356973 0.000000 8.860684 4.307570 4.332498 4.734254 6.481325 2.962910 2.177261 3.196396 1.092139 2.176172 3.067532 4.378875 3.409508 2.586620 5.224301 5.525054 5.495850 6.163402 6.597663 7.168360 6.002621 7.347507 3.834728 1.746106 0.000000 6.898337 4.248118 3.746906 3.743444 5.535724 2.948606 3.213979 2.166423 2.179634 1.093153 3.120914 2.673062 4.267522 4.285310 3.238654 4.897029 3.267950 4.409309 4.435742 5.340261 4.872726 5.338052 3.022491 2.922305 2.303756 0.000000 6.005739 4.406545 4.942628 5.195142 6.635512 3.338887 3.246652 2.176664 2.200319 1.089797 4.187639 3.002737 3.667510 4.611299 3.008799 5.888133 3.176910 3.734923 4.001884 4.462254 6.197668 4.564913 2.361335 2.370713 2.913644 1.748550 0.000000 9.042477 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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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3889641 0.1459545 0.1198117 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= 640 639 639 639 640 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 1971.2440811833 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 -0.0552693091 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 1961.3926894247 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 -0.0545944746 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 1973.4159525967 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 -0.0555102331 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 1971.5878660817 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 -0.0553979452 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 1970.9079276159 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 -0.0553522862 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 1971.4826368976 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 -0.0553728372 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 1971.5961846776 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 -0.0553805802 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 1971.6599964779 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 -0.0553840693 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 1971.6285997950 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 -0.0553848354 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 1971.6008780576 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 -0.0553853874 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= 1.11D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 7.92D-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= 640 639 639 639 640 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1360.46173973215 -1360.71202051804 -0.250280785886 -1361.03570316819 -0.323682650153 -1361.05141101379 -0.015707845605 -1361.06132318077 -0.009912166975 -1361.06169049026 -0.000367309486 -1361.06173433693 -0.000043846672 -1361.06173704047 -0.000002703540 -1361.06173727074 -0.000000230274 -1361.06173730279 -0.000000032049 -1361.06173730445 -0.000000001664 -1361.06173730466 -0.000000000206 -1361.06173730483 -0.000000000166 -1361.06173730486 -0.000000000032 -1361.06173730 14 1.356585919964e+03 -7.150056349491e+03 2.451391375009e+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. 2.33435671e+00 -2.04742855e+00 -2.97435957e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010717241 0.010912704 0.001595966 0.000124915 -0.003762275 0.013518516 -0.009254377 0.004943918 0.003957232 0.005041798 0.004373616 -0.016441562 0.007676583 -0.010392870 0.008357008 0.001826083 0.003442359 -0.009180888 -0.004780796 0.000428141 -0.000445182 0.001976775 0.001202398 0.002371285 -0.001682131 0.003347119 -0.004803599 0.003221152 0.003238701 -0.003994808 -0.006985894 0.000610623 -0.005098462 0.001837700 -0.003869329 -0.000031556 -0.001497700 0.004100910 0.004192761 -0.004159830 -0.002171272 -0.001478010 -0.000777801 -0.002786767 0.000154889 -0.010636078 0.000960649 0.012832663 -0.000334070 -0.001979552 -0.004759178 -0.002380450 -0.001068519 0.004152641 0.002396568 0.000837608 -0.004511544 0.000040563 0.001765190 0.004985422 0.014909619 -0.007923868 -0.007680140 -0.005566537 -0.005379303 -0.000835144 -0.000629772 -0.001275350 -0.000086892 -0.000550343 0.000961902 0.000537190 -0.000173389 -0.000988127 -0.000338959 0.000458112 -0.000948095 -0.000093847 0.000808546 0.000806023 0.000438061 0.000515069 0.000815621 0.000752709 0.000504727 0.000306254 0.001721844 -0.000785049 0.000152291 0.000149110 -0.000999932 -0.000432329 0.000552510 -0.001170590 0.001008125 -0.001326912 0.000111773 -0.001977337 0.000909845 0.001697780 0.000075054 -0.000108596 0.000844101 -0.000693143 -0.001054108 0.000607043 -0.000985598 0.001800322 -0.000920073 0.001909585 -0.000324628 -0.001734297 -0.001053342 0.000253111 -0.000731554 0.001569335 -0.000338163 -0.000650130 -0.000807519 -0.000816965 -0.001140104 -0.000725819 0.000594135 0.000971909 0.000780425 -0.000601452 0.000592704 0.000870423 0.000862441 0.000660136 -0.000198562 -0.000339065 0.016441562 0.004195244 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1361.06527378253 -1361.06527552294 -0.000001740412 -1361.06527552885 -0.000000005914 -1361.06527554102 -0.000000012170 -1361.06527554185 -0.000000000825 -1361.06527554207 -0.000000000222 -1361.06527554197 0.000000000095 -1361.06527554212 -0.000000000149 -1361.06527554 8 1.355964389013e+03 -7.130653616655e+03 2.442071382690e+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) PT59461.200S Mon Jul 26 22:44:33 2021 2.44719925e+00 -1.99920938e+00 -2.49913804e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1361.0652755 5.897E-9 1.089E-5 8.5352323,-13.9273975,5.3921653,1.5026805,-4.5911472,-0.6163702 C01 [X(C17H22Cl1N3O1)] -3.1334412 0.1985958 -0.4361025 -0.000013565 -0.000013828 -0.000006865 0.000003548 0.000000324 -0.000013855 0.000046768 0.000008505 -0.000022434 -0.000045476 0.000018869 0.000023115 0.000009223 0.000018268 -0.000001969 0.000014530 -0.000011994 0.000017742 -0.000001815 0.000015200 -0.000017784 -0.000001945 0.000008873 -0.000001562 0.000002874 0.000001358 0.000004465 -0.000003807 -0.000008358 -0.000005639 -0.000029787 -0.000012333 -0.000009372 0.000004879 -0.000007479 -0.000000766 -0.000002382 0.000016079 0.000007949 -0.000018475 -0.000005744 -0.000002913 -0.000002264 0.000002313 0.000007195 -0.000020643 -0.000032429 -0.000004239 0.000009725 0.000012970 -0.000000183 0.000009344 0.000004229 -0.000008625 -0.000014197 -0.000013725 -0.000005599 -0.000004353 -0.000006655 -0.000008551 0.000023534 -0.000028546 0.000003126 0.000009747 0.000013375 0.000003747 0.000000445 -0.000000713 -0.000002451 0.000002471 -0.000004613 0.000004305 -0.000000329 -0.000003742 0.000006100 -0.000004731 0.000001299 0.000004945 -0.000005335 0.000000362 0.000003556 0.000010252 0.000005259 0.000007961 0.000006495 0.000001932 0.000010988 0.000000777 0.000003468 -0.000001890 -0.000001385 0.000007922 -0.000000095 0.000003164 -0.000009471 0.000001353 0.000002987 -0.000003646 0.000001316 -0.000002571 -0.000005687 -0.000001326 0.000003643 0.000002544 0.000006823 0.000004666 0.000003299 0.000001684 0.000004251 -0.000004199 0.000008379 -0.000002025 0.000007878 0.000002807 0.000001869 0.000010786 -0.000003084 -0.000002191 -0.000000131 -0.000000186 0.000001635 0.000000524 -0.000003302 -0.000000145 0.000003390 -0.000000614 0.000003401 0.000002527 -0.000005236 -0.000002805 0.000001739 0.000000985 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-CIBELES08 PAULAPLA Optimization metconazole_trans CONF77 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 CONF77 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/CONF77/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 1.7716 1.4344 0.9667 1.3627 1.463 1.3418 1.3218 1.3299 1.3609 1.5813 1.5448 1.5455 1.555 1.5418 1.5359 1.5385 1.5386 1.0933 1.5531 1.0922 1.0928 1.0941 1.0911 1.0876 1.0899 1.5112 1.0896 1.0935 1.0936 1.0927 1.0915 1.0917 1.0955 1.094 1.3985 1.4003 1.0766 1.3951 1.0846 1.3932 1.085 1.3898 1.0829 1.3914 1.0828 1.0789 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 6 4 4 11 3 16 2 2 2 7 7 8 6 6 6 9 9 13 6 6 6 10 10 12 7 7 7 10 10 24 8 8 8 9 9 26 3 3 3 6 6 28 8 8 8 15 15 30 7 7 7 32 32 33 7 7 7 35 35 36 12 12 17 3 3 5 15 15 19 15 15 20 17 17 22 18 18 22 4 4 5 1 1 19 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 38 11 16 16 21 21 7 8 11 8 11 11 9 13 14 13 14 14 10 12 23 12 23 23 10 24 25 24 25 25 9 26 27 26 27 27 6 28 29 28 29 29 15 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 17 18 18 5 39 39 19 40 40 20 41 41 22 42 42 22 43 43 5 44 44 19 20 20 108.5225 121.3451 109.3579 129.2801 102.7903 102.6124 113.5991 108.024 108.7386 101.9271 108.8014 115.7876 102.2529 110.3123 114.3127 110.3769 112.249 107.3227 103.7911 118.7209 104.209 115.0921 108.4111 105.8134 107.0483 110.2967 110.1253 112.2161 110.2864 106.8938 105.7841 109.6082 111.2203 110.5359 112.74 106.9722 115.6225 106.118 107.1266 111.0857 108.4697 108.1271 111.1129 110.6054 109.0836 108.9516 109.2074 107.8093 108.8995 111.237 112.938 107.9832 107.4823 108.1203 112.8151 111.2026 109.4582 108.3967 107.2516 107.5048 121.1299 120.5936 118.2443 110.4935 122.8795 126.6264 121.3714 119.5898 119.0388 121.4005 119.536 119.0634 118.7419 120.6722 120.5859 118.7205 120.7183 120.5611 114.7449 121.7533 123.5003 119.2726 119.206 121.5212 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 59.924 172.2154 -61.3808 178.3323 -0.3019 -118.3146 5.3217 120.6581 60.0206 -176.343 -61.0067 0.1959 -179.5636 -178.2971 1.9433 0.32 179.8895 -0.0004 179.748 -0.2091 -179.7702 156.4857 39.0776 -81.9616 40.5487 -76.8595 162.1013 -82.2447 160.3472 39.3079 -162.7706 68.0002 -49.3409 -42.8358 -172.065 70.5939 75.0615 -54.1677 -171.5088 -62.3055 176.7027 57.9945 173.4957 52.504 -66.2042 59.4821 -61.5097 179.7821 -23.4616 -145.8106 96.446 93.9003 -28.4487 -146.1921 -146.4213 91.2298 -26.5137 176.4493 -64.6589 57.1296 64.1839 -176.9242 -55.1358 -58.4283 60.4636 -177.748 -64.4257 57.6088 176.2434 51.4509 173.4855 -67.8799 172.8955 -65.07 53.5646 28.3339 -90.8545 151.0632 159.7339 40.5455 -77.5368 -82.0365 158.7752 40.6928 -167.4499 71.4115 -47.0019 68.7193 -52.4193 -170.8327 -50.9562 -172.0948 69.4918 -2.5108 116.0631 -124.2676 118.6313 -122.7949 -3.1255 -122.3151 -3.7413 115.9281 -100.1494 77.7531 21.9551 -160.1424 139.4759 -42.6216 177.9304 -2.0296 -0.0201 -179.9801 -177.9998 2.0634 -0.0378 -179.9747 -0.0285 179.9564 179.9318 -0.0833 0.1421 -179.7281 -179.9207 0.2091 179.9767 0.1374 -0.0082 -179.8475 179.9674 -0.1932 -0.1622 179.6772 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00074 0.00228 0.00275 0.00317 0.00410 0.00455 0.00535 0.00871 0.00964 0.01241 0.01602 0.01725 0.01750 0.01892 0.02021 0.02050 0.02235 0.02400 0.02551 0.02644 0.02863 0.02891 0.03539 0.03646 0.03860 0.04076 0.04133 0.04255 0.04313 0.04416 0.04444 0.04458 0.04577 0.04591 0.04649 0.04770 0.05062 0.05505 0.05566 0.05791 0.05934 0.06265 0.06537 0.06851 0.07270 0.07526 0.07781 0.08505 0.08788 0.09342 0.09678 0.11014 0.11183 0.11460 0.11597 0.11790 0.11849 0.11937 0.12204 0.12543 0.12731 0.13504 0.14471 0.14819 0.14948 0.15395 0.15897 0.16802 0.17188 0.17921 0.18411 0.18904 0.19172 0.19613 0.20256 0.20376 0.22170 0.22455 0.22849 0.22981 0.23434 0.24760 0.25363 0.25709 0.26445 0.26664 0.27219 0.28154 0.29305 0.30799 0.31455 0.31562 0.32591 0.32789 0.32920 0.33020 0.33161 0.33301 0.33367 0.33541 0.33597 0.33790 0.34013 0.34124 0.34329 0.34396 0.34690 0.35225 0.35418 0.35694 0.35996 0.36143 0.36746 0.37179 0.37969 0.40262 0.40902 0.41703 0.42259 0.46059 0.46207 0.48529 0.50103 0.50652 0.51061 0.55238 Angle between quadratic step and forces= 71.54 degrees. 1 2 0.00024534 0.00000007 0.00000006 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 3.34793 2.71059 1.82671 2.57520 2.76458 2.53561 2.49784 2.51316 2.57173 2.98831 2.91927 2.92064 2.93852 2.91354 2.90246 2.90730 2.90755 2.06604 2.93490 2.06404 2.06516 2.06755 2.06192 2.05531 2.05955 2.85585 2.05906 2.06640 2.06661 2.06485 2.06272 2.06302 2.07012 2.06728 2.64270 2.64615 2.03445 2.63632 2.04962 2.63278 2.05044 2.62629 2.04629 2.62930 2.04626 2.03878 1.89407 2.11787 1.90866 2.25636 1.79403 1.79092 1.98268 1.88537 1.89785 1.77896 1.89894 2.02087 1.78465 1.92531 1.99513 1.92644 1.95912 1.87313 1.81150 2.07207 1.81879 2.00874 1.89213 1.84679 1.86834 1.92504 1.92205 1.95854 1.92486 1.86565 1.84628 1.91302 1.94116 1.92922 1.96768 1.86702 2.01799 1.85211 1.86971 1.93881 1.89315 1.88717 1.93929 1.93043 1.90387 1.90156 1.90603 1.88163 1.90065 1.94145 1.97114 1.88466 1.87592 1.88705 1.96899 1.94085 1.91041 1.89188 1.87189 1.87631 2.11412 2.10476 2.06375 1.92848 2.14465 2.21005 2.11833 2.08724 2.07762 2.11884 2.08630 2.07805 2.07244 2.10613 2.10462 2.07206 2.10693 2.10419 2.00268 2.12500 2.15549 2.08170 2.08054 2.12094 1.04587 3.00573 -1.07130 3.11249 -0.00527 -2.06498 0.09288 2.10588 1.04756 -3.07777 -1.06477 0.00342 -3.13398 -3.11187 0.03392 0.00558 3.13966 -0.00001 3.13719 -0.00365 -3.13758 2.73119 0.68203 -1.43050 0.70771 -1.34145 2.82920 -1.43544 2.79859 0.68605 -2.84088 1.18683 -0.86116 -0.74763 -3.00310 1.23210 1.31007 -0.94540 -2.99339 -1.08744 3.08404 1.01220 3.02807 0.91637 -1.15548 1.03816 -1.07355 3.13779 -0.40948 -2.54487 1.68330 1.63887 -0.49652 -2.55153 -2.55553 1.59226 -0.46275 3.07962 -1.12851 0.99710 1.12022 -3.08791 -0.96230 -1.01977 1.05529 -3.10229 -1.12444 1.00546 3.07603 0.89799 3.02789 -1.18473 3.01759 -1.13569 0.93488 0.49452 -1.58571 2.63655 2.78788 0.70765 -1.35327 -1.43181 2.77115 0.71022 -2.92255 1.24637 -0.82034 1.19938 -0.91489 -2.98159 -0.88935 -3.00362 1.21286 -0.04382 2.02568 -2.16888 2.07051 -2.14317 -0.05455 -2.13480 -0.06530 2.02333 -1.74794 1.35705 0.38319 -2.79501 2.43431 -0.74389 3.10547 -0.03542 -0.00035 -3.14125 -3.10668 0.03601 -0.00066 -3.14115 -0.00050 3.14083 3.14040 -0.00145 0.00248 -3.13685 -3.14021 0.00365 3.14119 0.00240 -0.00014 -3.13893 3.14102 -0.00337 -0.00283 3.13596 -0.00002 -0.00002 -0.00000 -0.00003 0.00001 -0.00000 0.00002 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00002 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00002 0.00001 3.34783 2.71053 1.82671 2.57507 2.76462 2.53561 2.49791 2.51316 2.57171 2.98839 2.91926 2.92067 2.93847 2.91356 2.90249 2.90728 2.90756 2.06603 2.93487 2.06403 2.06515 2.06753 2.06191 2.05529 2.05952 2.85583 2.05905 2.06639 2.06658 2.06486 2.06270 2.06300 2.07011 2.06726 2.64271 2.64612 2.03444 2.63627 2.04962 2.63276 2.05044 2.62630 2.04629 2.62928 2.04626 2.03876 1.89407 2.11791 1.90869 2.25629 1.79405 1.79094 1.98269 1.88541 1.89785 1.77893 1.89890 2.02090 1.78464 1.92530 1.99510 1.92647 1.95916 1.87312 1.81150 2.07205 1.81879 2.00877 1.89212 1.84678 1.86836 1.92504 1.92202 1.95852 1.92486 1.86569 1.84628 1.91304 1.94113 1.92923 1.96764 1.86706 2.01797 1.85207 1.86970 1.93875 1.89313 1.88735 1.93926 1.93044 1.90382 1.90155 1.90604 1.88169 1.90062 1.94142 1.97113 1.88468 1.87598 1.88707 1.96895 1.94082 1.91040 1.89190 1.87195 1.87631 2.11409 2.10479 2.06375 1.92845 2.14458 2.21014 2.11833 2.08721 2.07764 2.11884 2.08629 2.07806 2.07245 2.10617 2.10457 2.07207 2.10695 2.10416 2.00263 2.12501 2.15552 2.08170 2.08055 2.12093 1.04478 3.00463 -1.07234 3.11266 -0.00539 -2.06495 0.09279 2.10596 1.04795 -3.07749 -1.06432 0.00362 -3.13411 -3.11201 0.03345 0.00560 3.13972 -0.00018 3.13736 -0.00355 -3.13753 2.73125 0.68206 -1.43042 0.70774 -1.34145 2.82925 -1.43540 2.79860 0.68612 -2.84092 1.18675 -0.86121 -0.74765 -3.00316 1.23206 1.30999 -0.94553 -2.99349 -1.08754 3.08405 1.01204 3.02797 0.91638 -1.15563 1.03811 -1.07347 3.13770 -0.40951 -2.54488 1.68326 1.63884 -0.49654 -2.55158 -2.55554 1.59227 -0.46277 3.07985 -1.12830 0.99729 1.12046 -3.08770 -0.96210 -1.01959 1.05544 -3.10215 -1.12455 1.00534 3.07587 0.89787 3.02776 -1.18489 3.01753 -1.13577 0.93477 0.49454 -1.58572 2.63650 2.78791 0.70765 -1.35332 -1.43178 2.77114 0.71018 -2.92265 1.24629 -0.82047 1.19926 -0.91498 -2.98175 -0.88947 -3.00371 1.21271 -0.04381 2.02573 -2.16880 2.07052 -2.14313 -0.05447 -2.13476 -0.06522 2.02344 -1.74751 1.35743 0.38360 -2.79464 2.43481 -0.74344 3.10543 -0.03546 -0.00035 -3.14124 -3.10664 0.03604 -0.00066 -3.14117 -0.00049 3.14084 3.14041 -0.00145 0.00248 -3.13685 -3.14020 0.00366 3.14117 0.00239 -0.00016 -3.13894 3.14104 -0.00336 -0.00281 3.13597 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000005 0.001530 0.000245 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.122606e-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 1.7716 1.4344 0.9667 1.3627 1.463 1.3418 1.3218 1.3299 1.3609 1.5813 1.5448 1.5455 1.555 1.5418 1.5359 1.5385 1.5386 1.0933 1.5531 1.0922 1.0928 1.0941 1.0911 1.0876 1.0899 1.5112 1.0896 1.0935 1.0936 1.0927 1.0915 1.0917 1.0955 1.094 1.3985 1.4003 1.0766 1.3951 1.0846 1.3932 1.085 1.3898 1.0829 1.3914 1.0828 1.0789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 6 4 4 11 3 16 2 2 2 7 7 8 6 6 6 9 9 13 6 6 6 10 10 12 7 7 7 10 10 24 8 8 8 9 9 26 3 3 3 6 6 28 8 8 8 15 15 30 7 7 7 32 32 33 7 7 7 35 35 36 12 12 17 3 3 5 15 15 19 15 15 20 17 17 22 18 18 22 4 4 5 1 1 19 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 38 11 16 16 21 21 7 8 11 8 11 11 9 13 14 13 14 14 10 12 23 12 23 23 10 24 25 24 25 25 9 26 27 26 27 27 6 28 29 28 29 29 15 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 17 18 18 5 39 39 19 40 40 20 41 41 22 42 42 22 43 43 5 44 44 19 20 20 108.5225 121.3451 109.3579 129.2801 102.7903 102.6124 113.5991 108.024 108.7386 101.9271 108.8014 115.7876 102.2529 110.3123 114.3127 110.3769 112.249 107.3227 103.7911 118.7209 104.209 115.0921 108.4111 105.8134 107.0483 110.2967 110.1253 112.2161 110.2864 106.8938 105.7841 109.6082 111.2203 110.5359 112.74 106.9722 115.6225 106.118 107.1266 111.0857 108.4697 108.1271 111.1129 110.6054 109.0836 108.9516 109.2074 107.8093 108.8995 111.237 112.938 107.9832 107.4823 108.1203 112.8151 111.2026 109.4582 108.3967 107.2516 107.5048 121.1299 120.5936 118.2443 110.4935 122.8795 126.6264 121.3714 119.5898 119.0388 121.4005 119.536 119.0634 118.7419 120.6722 120.5859 118.7205 120.7183 120.5611 114.7449 121.7533 123.5003 119.2726 119.206 121.5212 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 59.924 172.2154 -61.3808 178.3323 -0.3019 -118.3146 5.3217 120.6581 60.0206 -176.343 -61.0067 0.1959 -179.5636 -178.2971 1.9433 0.32 179.8895 -0.0004 179.748 -0.2091 -179.7702 156.4857 39.0776 -81.9616 40.5487 -76.8595 162.1013 -82.2447 160.3472 39.3079 -162.7706 68.0002 -49.3409 -42.8358 -172.065 70.5939 75.0615 -54.1677 -171.5088 -62.3055 176.7027 57.9945 173.4957 52.504 -66.2042 59.4821 -61.5097 179.7821 -23.4616 -145.8106 96.446 93.9003 -28.4487 -146.1921 -146.4213 91.2298 -26.5137 176.4493 -64.6589 57.1296 64.1839 -176.9242 -55.1358 -58.4283 60.4636 -177.748 -64.4257 57.6088 176.2434 51.4509 173.4855 -67.8799 172.8955 -65.07 53.5646 28.3339 -90.8545 151.0632 159.7339 40.5455 -77.5368 -82.0365 158.7752 40.6928 -167.4499 71.4115 -47.0019 68.7193 -52.4193 -170.8327 -50.9562 -172.0948 69.4918 -2.5108 116.0631 -124.2676 118.6313 -122.7949 -3.1255 -122.3151 -3.7413 115.9281 -100.1494 77.7531 21.9551 -160.1424 139.4759 -42.6216 177.9304 -2.0296 -0.0201 -179.9801 -177.9998 2.0634 -0.0378 -179.9747 -0.0285 179.9564 179.9318 -0.0833 0.1421 -179.7281 -179.9207 0.2091 179.9767 0.1374 -0.0082 -179.8475 179.9674 -0.1932 -0.1622 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1971.6008780576 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 -0.0553853874 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 8.609086 0.000000 9.016746 2.980570 0.000000 8.921613 4.242802 1.362738 0.000000 9.293924 4.300754 2.195113 2.259450 0.000000 8.271640 1.434380 2.546458 3.591902 4.398778 0.000000 8.844400 2.524723 3.889624 4.817680 5.905464 1.581346 0.000000 6.751248 2.411456 3.152000 3.796345 4.684940 1.544810 2.428337 0.000000 8.207124 3.725318 4.330216 4.868432 6.387623 2.441804 1.554999 2.465534 0.000000 6.844021 3.678819 3.903005 4.221608 5.679932 2.426201 2.499232 1.538475 1.553083 0.000000 9.155133 2.422910 1.462952 2.464023 3.623111 1.545538 2.542581 2.617724 3.107284 3.126287 0.000000 6.073832 3.121575 3.008512 3.330578 3.867337 2.652948 3.894503 1.538611 3.861641 2.596517 3.209348 0.000000 8.736725 2.847447 5.088109 6.114989 6.886648 2.563287 1.541780 3.051996 2.542572 3.327707 3.879709 4.514283 0.000000 10.364995 3.308312 4.319577 5.276188 6.393848 2.619094 1.535916 3.832231 2.566257 3.802698 2.878301 5.180188 2.479174 0.000000 4.563139 4.353911 4.482606 4.599326 5.063861 3.941313 4.918336 2.515219 4.616297 3.159971 4.664892 1.511249 5.262183 6.344691 0.000000 9.239295 3.058024 1.341786 2.206723 1.329907 3.234108 4.717293 3.812069 5.391479 4.890933 2.534990 3.377776 5.666171 5.159424 4.776501 0.000000 4.028884 5.558047 5.186470 4.957062 5.745634 4.902762 5.733585 3.445882 5.080024 3.530565 5.408629 2.534706 6.216524 7.121421 1.398454 5.649895 0.000000 4.027482 4.662937 5.469710 5.787586 5.895019 4.586951 5.466062 3.239925 5.354857 4.058692 5.582678 2.529566 5.422892 6.950222 1.400283 5.545982 2.402054 0.000000 2.734602 6.739044 6.573273 6.324900 7.013034 6.150831 6.857141 4.636101 6.122156 4.617695 6.769528 3.823197 7.153682 8.299187 2.435814 6.975795 1.395080 2.787691 0.000000 2.735002 6.013012 6.799707 6.999901 7.135349 5.898473 6.632025 4.482690 6.353961 5.036679 6.909494 3.818543 6.468128 8.150389 2.436124 6.889276 2.788289 1.393205 2.426780 0.000000 9.075960 4.810788 2.098036 1.321800 1.360900 4.487562 5.879045 4.604538 6.048642 5.267170 3.504450 3.776993 7.048641 6.376820 4.913188 2.100259 5.295454 5.994252 6.589052 7.166708 0.000000 1.771648 6.910540 7.252024 7.208245 7.606182 6.552859 7.231595 5.039071 6.672971 5.251863 7.401088 4.302254 7.245524 8.740794 2.791492 7.492393 2.396321 2.395811 1.389771 1.391364 7.403996 0.000000 6.430257 2.488764 4.063421 4.818204 5.425665 2.100208 2.647068 1.093299 2.863356 2.150507 3.486443 2.116465 2.660800 4.145347 2.625730 4.513101 3.721149 2.854514 4.692715 4.032274 5.518989 4.798431 0.000000 8.241000 4.474503 5.406636 5.941576 7.434688 3.347687 2.188454 3.214796 1.092245 2.210847 4.171179 4.634056 2.576656 3.075738 5.142754 6.425676 5.538924 5.712747 6.399862 6.552328 7.110803 6.845667 3.309764 0.000000 8.936135 4.355147 4.352611 4.717127 6.492571 2.989068 2.186715 3.223304 1.092835 2.187071 3.118858 4.446686 3.420033 2.603111 5.298128 5.559009 5.599098 6.201546 6.689997 7.206326 5.993060 7.402528 3.829223 1.755286 0.000000 7.039944 4.245025 3.636305 3.613224 5.361276 2.920581 3.213065 2.166497 2.191183 1.094100 3.087115 2.713902 4.293560 4.275377 3.329595 4.754286 3.389011 4.490595 4.562275 5.438532 4.709548 5.447301 3.032866 2.952344 2.316754 0.000000 6.047387 4.449832 4.885622 5.116992 6.499920 3.354699 3.288781 2.184638 2.216462 1.091120 4.198909 3.008535 3.742489 4.655502 3.031507 5.790410 3.193278 3.764057 4.019819 4.491252 6.077022 4.581523 2.388127 2.388473 2.916433 1.756289 0.000000 9.201167 3.372811 2.051000 2.478753 4.212467 2.186574 2.721503 2.902443 2.763377 2.853376 1.087621 3.541311 4.223392 2.973330 4.865882 3.342391 5.353694 5.937523 6.699523 7.178234 3.740625 7.485666 3.878618 3.839000 2.450041 2.546791 3.931105 0.000000 10.174148 2.637300 2.065697 3.144764 4.007227 2.154940 2.796963 3.528085 3.672257 4.034818 1.089867 4.207614 4.055022 2.570562 5.678105 2.837192 6.483427 6.499598 7.838035 7.850188 4.064986 8.419885 4.247131 4.660487 3.585573 4.069417 5.108033 1.763045 0.000000 6.521056 3.694888 2.566328 2.475907 3.389461 3.015596 4.272404 2.175908 4.072421 2.806462 3.039109 1.089607 5.178276 5.384477 2.130890 3.128617 2.627717 3.390655 4.013105 4.553285 2.967174 4.778166 3.033231 4.955856 4.402977 2.482975 3.347586 3.166476 4.089159 0.000000 6.527928 2.772564 2.914465 3.462579 3.330173 2.820512 4.256094 2.159445 4.577175 3.513850 3.355561 1.093494 4.748419 5.439092 2.137040 2.833997 3.332749 2.713438 4.513331 4.071221 3.617815 4.785196 2.495326 5.374009 5.186171 3.702731 3.985082 3.966144 4.198496 1.764030 0.000000 9.290694 3.906561 5.986502 6.952638 7.884338 3.508627 2.159937 3.947279 2.796948 3.875283 4.676548 5.455944 1.093600 2.677684 6.107692 6.658752 6.942136 6.261382 7.799747 7.193864 7.968713 7.895437 3.571780 2.445600 3.549678 4.825742 4.159681 4.851682 4.771808 6.070540 5.784184 0.000000 9.337333 2.600117 5.224973 6.401648 6.859028 2.850694 2.188945 3.612196 3.503230 4.209130 4.107528 4.927711 1.092674 2.729534 5.771546 5.584277 6.869239 5.809701 7.831909 6.910701 7.217469 7.830819 3.171108 3.646481 4.291435 5.125955 4.694877 4.668226 4.075889 5.634413 4.923084 1.768545 0.000000 7.752059 3.039816 5.328817 6.274659 6.965121 2.814701 2.209147 2.746750 2.784482 3.111897 4.300445 4.102749 1.091542 3.461822 4.579351 5.837440 5.550405 4.561780 6.358599 5.507177 7.128184 6.321132 2.029136 2.712577 3.828134 4.178089 3.261715 4.648159 4.689800 4.913366 4.377607 1.761997 1.768415 0.000000 10.708355 3.825835 4.020953 4.798368 6.149498 2.941263 2.202546 4.137243 2.787693 3.940517 2.625699 5.335033 3.459279 1.091703 6.576382 5.012744 7.217100 7.366012 8.457033 8.584822 5.967003 9.054810 4.689339 3.459349 2.401931 4.133290 4.888084 2.438465 2.249799 5.316036 5.655792 3.663308 3.773377 4.350578 0.000000 10.894329 3.074957 4.396099 5.521369 6.284763 2.866311 2.185432 4.279681 3.519955 4.585101 3.094778 5.518961 2.767652 1.095462 6.764542 4.991217 7.685260 7.264471 8.888363 8.522349 6.479440 9.242504 4.503224 4.040605 3.650437 5.082053 5.458286 3.495653 2.492314 5.781793 5.564193 3.091951 2.565573 3.786688 1.773895 0.000000 10.814608 4.220129 5.386511 6.283210 7.480091 3.552024 2.162223 4.575701 2.865828 4.319016 3.931736 6.019815 2.644564 1.093957 7.054497 6.248964 7.772282 7.591970 8.864295 8.704346 7.424166 9.269211 4.751465 2.997261 2.867556 4.862308 5.013559 3.890609 3.644251 6.270407 6.351464 2.375375 2.976390 3.664167 1.759809 1.765700 0.000000 9.568140 0.966651 3.266148 4.608131 4.606247 1.967945 2.692050 3.254556 4.100323 4.351484 2.589527 4.029669 3.010522 3.010023 5.309440 3.294236 6.486483 5.622112 7.688357 6.965530 5.185795 7.874332 3.357171 4.829183 4.603531 4.883745 5.187644 3.569866 2.384896 4.491310 3.658498 3.959199 2.519762 3.480087 3.543877 2.483951 3.922370 0.000000 9.548326 2.593432 2.127871 3.232627 2.153147 3.229539 4.656068 4.001149 5.598083 5.247942 2.861774 3.762878 5.381096 5.041865 5.132979 1.076584 6.188622 5.670869 7.467290 7.037907 3.155167 7.814098 4.488042 6.567068 5.885983 5.319110 6.127704 3.855993 2.917449 3.801855 3.032340 6.398671 5.102469 5.586231 5.074570 4.673540 6.112298 2.672001 0.000000 4.877337 5.756781 4.864384 4.397729 5.507735 4.912730 5.730242 3.596108 4.939602 3.418670 5.133180 2.738112 6.456723 6.993298 2.151741 5.492766 1.084612 3.388343 2.142797 3.872876 4.820923 3.376739 4.142939 5.492388 5.254049 2.946790 3.246984 4.903601 6.222596 2.401817 3.638444 7.148059 7.160043 5.938341 6.926937 7.622776 7.664164 6.624226 6.183589 0.000000 4.876680 4.097339 5.388146 5.937638 5.780788 4.332419 5.241556 3.234946 5.432590 4.340365 5.454140 2.728055 5.018526 6.677450 2.153167 5.298226 3.388097 1.085046 3.872716 2.141737 6.108006 3.377167 2.642353 5.801232 6.347452 4.916943 4.199122 5.983306 6.250939 3.735988 2.557528 5.919233 5.221734 4.172168 7.200146 6.845038 7.333346 5.017228 5.220116 4.289322 0.000000 2.873233 7.669802 7.252311 6.838091 7.681735 6.969618 7.609378 5.475134 6.717490 5.236726 7.466529 4.692214 7.990452 9.005551 3.416931 7.735511 2.158720 3.870538 1.082851 3.406785 7.109632 2.153025 5.622938 6.957909 7.171602 5.028519 4.598171 7.270169 8.551129 4.701865 5.443249 8.570742 8.733329 7.229360 9.081042 9.665664 9.536420 8.603178 8.315552 2.474002 4.955555 0.000000 2.872802 6.514739 7.613770 7.918203 7.878574 6.573295 7.249244 5.245371 7.090556 5.882909 7.691442 4.686133 6.880063 8.763438 3.417719 7.597200 3.871115 2.157501 3.406351 1.082836 8.038741 2.154189 4.628798 7.207167 8.010752 6.389593 5.316999 8.040122 8.572072 5.505375 4.786332 7.576397 7.227945 5.864648 9.292799 9.064742 9.273904 7.434443 7.623732 4.955692 2.473493 4.298766 0.000000 9.244121 5.857694 3.138079 2.100497 2.153319 5.478378 6.834143 5.442438 6.854658 5.975756 4.489515 4.474410 8.027885 7.345752 5.400993 3.142740 5.555907 6.523380 6.754685 7.576756 1.078873 7.658802 6.367171 7.898435 6.737299 5.293946 6.703406 4.575585 5.067403 3.563271 4.391119 8.929331 8.248382 8.061118 6.872311 7.502246 8.370604 6.260940 4.168965 4.980476 6.756617 7.144431 8.479799 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3889641 0.1459545 0.1198117 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= 1.11D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 7.92D-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= 640 639 639 639 640 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1361.06527554214 -1361.06527554 1 1.355964389665e+03 -7.130653611371e+03 2.442071376753e+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= 2.23D+02 7.13D+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= 4.14D+01 1.22D+00. 132 vectors produced by pass 2 Test12= 4.56D-14 1.00D-09 XBig12= 3.42D-01 3.59D-02. 132 vectors produced by pass 3 Test12= 4.56D-14 1.00D-09 XBig12= 1.39D-03 3.90D-03. 132 vectors produced by pass 4 Test12= 4.56D-14 1.00D-09 XBig12= 3.25D-06 2.65D-04. 111 vectors produced by pass 5 Test12= 4.56D-14 1.00D-09 XBig12= 6.04D-09 1.10D-05. 38 vectors produced by pass 6 Test12= 4.56D-14 1.00D-09 XBig12= 9.19D-12 3.43D-07. 3 vectors produced by pass 7 Test12= 4.56D-14 1.00D-09 XBig12= 1.13D-14 8.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 812 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 329.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 357.122 -0.959 303.814 10.178 -14.578 327.339 359.009 1.962 305.919 11.002 -16.384 350.601 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT69803.600S Mon Jul 26 23:57:23 2021 2.44719892e+00 -1.99920913e+00 -2.49914500e-01 3.57122231e+02 -9.58892520e-01 3.03814489e+02 1.01782328e+01 -1.45784913e+01 3.27338627e+02 -8.5913 -0.0018 -0.0016 -0.0012 2.5789 12.7604 27.2724 33.5850 38.7915 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 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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/CONF7 #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 CONF77 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 1971.6008780576 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 -0.0553853874 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.609086 0.000000 9.016746 2.980570 0.000000 8.921613 4.242802 1.362738 0.000000 9.293924 4.300754 2.195113 2.259450 0.000000 8.271640 1.434380 2.546458 3.591902 4.398778 0.000000 8.844400 2.524723 3.889624 4.817680 5.905464 1.581346 0.000000 6.751248 2.411456 3.152000 3.796345 4.684940 1.544810 2.428337 0.000000 8.207124 3.725318 4.330216 4.868432 6.387623 2.441804 1.554999 2.465534 0.000000 6.844021 3.678819 3.903005 4.221608 5.679932 2.426201 2.499232 1.538475 1.553083 0.000000 9.155133 2.422910 1.462952 2.464023 3.623111 1.545538 2.542581 2.617724 3.107284 3.126287 0.000000 6.073832 3.121575 3.008512 3.330578 3.867337 2.652948 3.894503 1.538611 3.861641 2.596517 3.209348 0.000000 8.736725 2.847447 5.088109 6.114989 6.886648 2.563287 1.541780 3.051996 2.542572 3.327707 3.879709 4.514283 0.000000 10.364995 3.308312 4.319577 5.276188 6.393848 2.619094 1.535916 3.832231 2.566257 3.802698 2.878301 5.180188 2.479174 0.000000 4.563139 4.353911 4.482606 4.599326 5.063861 3.941313 4.918336 2.515219 4.616297 3.159971 4.664892 1.511249 5.262183 6.344691 0.000000 9.239295 3.058024 1.341786 2.206723 1.329907 3.234108 4.717293 3.812069 5.391479 4.890933 2.534990 3.377776 5.666171 5.159424 4.776501 0.000000 4.028884 5.558047 5.186470 4.957062 5.745634 4.902762 5.733585 3.445882 5.080024 3.530565 5.408629 2.534706 6.216524 7.121421 1.398454 5.649895 0.000000 4.027482 4.662937 5.469710 5.787586 5.895019 4.586951 5.466062 3.239925 5.354857 4.058692 5.582678 2.529566 5.422892 6.950222 1.400283 5.545982 2.402054 0.000000 2.734602 6.739044 6.573273 6.324900 7.013034 6.150831 6.857141 4.636101 6.122156 4.617695 6.769528 3.823197 7.153682 8.299187 2.435814 6.975795 1.395080 2.787691 0.000000 2.735002 6.013012 6.799707 6.999901 7.135349 5.898473 6.632025 4.482690 6.353961 5.036679 6.909494 3.818543 6.468128 8.150389 2.436124 6.889276 2.788289 1.393205 2.426780 0.000000 9.075960 4.810788 2.098036 1.321800 1.360900 4.487562 5.879045 4.604538 6.048642 5.267170 3.504450 3.776993 7.048641 6.376820 4.913188 2.100259 5.295454 5.994252 6.589052 7.166708 0.000000 1.771648 6.910540 7.252024 7.208245 7.606182 6.552859 7.231595 5.039071 6.672971 5.251863 7.401088 4.302254 7.245524 8.740794 2.791492 7.492393 2.396321 2.395811 1.389771 1.391364 7.403996 0.000000 6.430257 2.488764 4.063421 4.818204 5.425665 2.100208 2.647068 1.093299 2.863356 2.150507 3.486443 2.116465 2.660800 4.145347 2.625730 4.513101 3.721149 2.854514 4.692715 4.032274 5.518989 4.798431 0.000000 8.241000 4.474503 5.406636 5.941576 7.434688 3.347687 2.188454 3.214796 1.092245 2.210847 4.171179 4.634056 2.576656 3.075738 5.142754 6.425676 5.538924 5.712747 6.399862 6.552328 7.110803 6.845667 3.309764 0.000000 8.936135 4.355147 4.352611 4.717127 6.492571 2.989068 2.186715 3.223304 1.092835 2.187071 3.118858 4.446686 3.420033 2.603111 5.298128 5.559009 5.599098 6.201546 6.689997 7.206326 5.993060 7.402528 3.829223 1.755286 0.000000 7.039944 4.245025 3.636305 3.613224 5.361276 2.920581 3.213065 2.166497 2.191183 1.094100 3.087115 2.713902 4.293560 4.275377 3.329595 4.754286 3.389011 4.490595 4.562275 5.438532 4.709548 5.447301 3.032866 2.952344 2.316754 0.000000 6.047387 4.449832 4.885622 5.116992 6.499920 3.354699 3.288781 2.184638 2.216462 1.091120 4.198909 3.008535 3.742489 4.655502 3.031507 5.790410 3.193278 3.764057 4.019819 4.491252 6.077022 4.581523 2.388127 2.388473 2.916433 1.756289 0.000000 9.201167 3.372811 2.051000 2.478753 4.212467 2.186574 2.721503 2.902443 2.763377 2.853376 1.087621 3.541311 4.223392 2.973330 4.865882 3.342391 5.353694 5.937523 6.699523 7.178234 3.740625 7.485666 3.878618 3.839000 2.450041 2.546791 3.931105 0.000000 10.174148 2.637300 2.065697 3.144764 4.007227 2.154940 2.796963 3.528085 3.672257 4.034818 1.089867 4.207614 4.055022 2.570562 5.678105 2.837192 6.483427 6.499598 7.838035 7.850188 4.064986 8.419885 4.247131 4.660487 3.585573 4.069417 5.108033 1.763045 0.000000 6.521056 3.694888 2.566328 2.475907 3.389461 3.015596 4.272404 2.175908 4.072421 2.806462 3.039109 1.089607 5.178276 5.384477 2.130890 3.128617 2.627717 3.390655 4.013105 4.553285 2.967174 4.778166 3.033231 4.955856 4.402977 2.482975 3.347586 3.166476 4.089159 0.000000 6.527928 2.772564 2.914465 3.462579 3.330173 2.820512 4.256094 2.159445 4.577175 3.513850 3.355561 1.093494 4.748419 5.439092 2.137040 2.833997 3.332749 2.713438 4.513331 4.071221 3.617815 4.785196 2.495326 5.374009 5.186171 3.702731 3.985082 3.966144 4.198496 1.764030 0.000000 9.290694 3.906561 5.986502 6.952638 7.884338 3.508627 2.159937 3.947279 2.796948 3.875283 4.676548 5.455944 1.093600 2.677684 6.107692 6.658752 6.942136 6.261382 7.799747 7.193864 7.968713 7.895437 3.571780 2.445600 3.549678 4.825742 4.159681 4.851682 4.771808 6.070540 5.784184 0.000000 9.337333 2.600117 5.224973 6.401648 6.859028 2.850694 2.188945 3.612196 3.503230 4.209130 4.107528 4.927711 1.092674 2.729534 5.771546 5.584277 6.869239 5.809701 7.831909 6.910701 7.217469 7.830819 3.171108 3.646481 4.291435 5.125955 4.694877 4.668226 4.075889 5.634413 4.923084 1.768545 0.000000 7.752059 3.039816 5.328817 6.274659 6.965121 2.814701 2.209147 2.746750 2.784482 3.111897 4.300445 4.102749 1.091542 3.461822 4.579351 5.837440 5.550405 4.561780 6.358599 5.507177 7.128184 6.321132 2.029136 2.712577 3.828134 4.178089 3.261715 4.648159 4.689800 4.913366 4.377607 1.761997 1.768415 0.000000 10.708355 3.825835 4.020953 4.798368 6.149498 2.941263 2.202546 4.137243 2.787693 3.940517 2.625699 5.335033 3.459279 1.091703 6.576382 5.012744 7.217100 7.366012 8.457033 8.584822 5.967003 9.054810 4.689339 3.459349 2.401931 4.133290 4.888084 2.438465 2.249799 5.316036 5.655792 3.663308 3.773377 4.350578 0.000000 10.894329 3.074957 4.396099 5.521369 6.284763 2.866311 2.185432 4.279681 3.519955 4.585101 3.094778 5.518961 2.767652 1.095462 6.764542 4.991217 7.685260 7.264471 8.888363 8.522349 6.479440 9.242504 4.503224 4.040605 3.650437 5.082053 5.458286 3.495653 2.492314 5.781793 5.564193 3.091951 2.565573 3.786688 1.773895 0.000000 10.814608 4.220129 5.386511 6.283210 7.480091 3.552024 2.162223 4.575701 2.865828 4.319016 3.931736 6.019815 2.644564 1.093957 7.054497 6.248964 7.772282 7.591970 8.864295 8.704346 7.424166 9.269211 4.751465 2.997261 2.867556 4.862308 5.013559 3.890609 3.644251 6.270407 6.351464 2.375375 2.976390 3.664167 1.759809 1.765700 0.000000 9.568140 0.966651 3.266148 4.608131 4.606247 1.967945 2.692050 3.254556 4.100323 4.351484 2.589527 4.029669 3.010522 3.010023 5.309440 3.294236 6.486483 5.622112 7.688357 6.965530 5.185795 7.874332 3.357171 4.829183 4.603531 4.883745 5.187644 3.569866 2.384896 4.491310 3.658498 3.959199 2.519762 3.480087 3.543877 2.483951 3.922370 0.000000 9.548326 2.593432 2.127871 3.232627 2.153147 3.229539 4.656068 4.001149 5.598083 5.247942 2.861774 3.762878 5.381096 5.041865 5.132979 1.076584 6.188622 5.670869 7.467290 7.037907 3.155167 7.814098 4.488042 6.567068 5.885983 5.319110 6.127704 3.855993 2.917449 3.801855 3.032340 6.398671 5.102469 5.586231 5.074570 4.673540 6.112298 2.672001 0.000000 4.877337 5.756781 4.864384 4.397729 5.507735 4.912730 5.730242 3.596108 4.939602 3.418670 5.133180 2.738112 6.456723 6.993298 2.151741 5.492766 1.084612 3.388343 2.142797 3.872876 4.820923 3.376739 4.142939 5.492388 5.254049 2.946790 3.246984 4.903601 6.222596 2.401817 3.638444 7.148059 7.160043 5.938341 6.926937 7.622776 7.664164 6.624226 6.183589 0.000000 4.876680 4.097339 5.388146 5.937638 5.780788 4.332419 5.241556 3.234946 5.432590 4.340365 5.454140 2.728055 5.018526 6.677450 2.153167 5.298226 3.388097 1.085046 3.872716 2.141737 6.108006 3.377167 2.642353 5.801232 6.347452 4.916943 4.199122 5.983306 6.250939 3.735988 2.557528 5.919233 5.221734 4.172168 7.200146 6.845038 7.333346 5.017228 5.220116 4.289322 0.000000 2.873233 7.669802 7.252311 6.838091 7.681735 6.969618 7.609378 5.475134 6.717490 5.236726 7.466529 4.692214 7.990452 9.005551 3.416931 7.735511 2.158720 3.870538 1.082851 3.406785 7.109632 2.153025 5.622938 6.957909 7.171602 5.028519 4.598171 7.270169 8.551129 4.701865 5.443249 8.570742 8.733329 7.229360 9.081042 9.665664 9.536420 8.603178 8.315552 2.474002 4.955555 0.000000 2.872802 6.514739 7.613770 7.918203 7.878574 6.573295 7.249244 5.245371 7.090556 5.882909 7.691442 4.686133 6.880063 8.763438 3.417719 7.597200 3.871115 2.157501 3.406351 1.082836 8.038741 2.154189 4.628798 7.207167 8.010752 6.389593 5.316999 8.040122 8.572072 5.505375 4.786332 7.576397 7.227945 5.864648 9.292799 9.064742 9.273904 7.434443 7.623732 4.955692 2.473493 4.298766 0.000000 9.244121 5.857694 3.138079 2.100497 2.153319 5.478378 6.834143 5.442438 6.854658 5.975756 4.489515 4.474410 8.027885 7.345752 5.400993 3.142740 5.555907 6.523380 6.754685 7.576756 1.078873 7.658802 6.367171 7.898435 6.737299 5.293946 6.703406 4.575585 5.067403 3.563271 4.391119 8.929331 8.248382 8.061118 6.872311 7.502246 8.370604 6.260940 4.168965 4.980476 6.756617 7.144431 8.479799 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3889641 0.1459545 0.1198117 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= 1.11D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 7.92D-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= 640 639 639 639 640 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1361.06527554213 -1361.06527554 1 1.355964388970e+03 -7.130653612943e+03 2.442071379020e+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. PT599S Mon Jul 26 23:58:04 2021 GINC-CIBELES08 PAULAPLA 26-Jul-2021 0 Wavefunction metconazole_trans CONF77 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1361.0652755 RMSD=4.313e-09 Dipole=-3.1334417,0.1985958,-0.4361021 Quadrupole=8.5352324,-13.9273989,5.3921665,1.5026828,-4.5911468,-0.6163717 PG=C01 [X(C17H22Cl1N3O1)] 0 4.6441722511 3.8604190607 0.8010922487 0 -2.3472097037 -1.1204613263 1.4551312008 0 -1.1672423106 -2.8813642089 -0.6402680712 0 -0.2888339098 -3.159609393 -1.6442771216 0 0.2573361384 -4.3124465587 0.2206038814 0 -2.2294205906 -0.6862867425 0.0931232909 0 -3.3731710219 0.3095150796 -0.3550613436 0 -0.9707108191 0.2023706758 -0.0181257799 0 -2.7078664486 1.0640393861 -1.5408454852 0 -1.1710658355 0.9577992796 -1.3433017951 0 -2.2600526476 -1.9270180556 -0.8279284847 0 0.4120413706 -0.4486930138 0.1591798493 0 -3.7061181458 1.2908264991 0.7865421825 0 -4.6845306445 -0.3769961632 -0.7650311279 0 1.4896382814 0.5981160288 0.32304006 0 -0.8259780144 -3.5774680284 0.4548886619 0 2.3090723326 0.9660937747 -0.7487779715 0 1.663158309 1.2568453708 1.5464608809 0 3.2768340545 1.9619245942 -0.6145885241 0 2.6237693487 2.2534896023 1.7044109003 0 0.5431284361 -4.0154667239 -1.0763833137 0 3.4191455793 2.5941845383 0.6148254349 0 -1.0720061769 0.9153394685 0.8045027118 0 -3.0498217497 2.100972122 -1.5697463761 0 -3.0004999958 0.6065879477 -2.4892086933 0 -0.717230614 0.3906517287 -2.1614896482 0 -0.6803912259 1.9321010922 -1.3205817111 0 -2.2312449213 -1.6372312109 -1.8758374076 0 -3.190680582 -2.4658000783 -0.6505687348 0 0.6541816458 -1.0744423627 -0.6993361041 0 0.3947384518 -1.088969475 1.0454501524 0 -4.4523055728 2.007170251 0.431552541 0 -4.1249461764 0.7670248233 1.6491843614 0 -2.8386495354 1.8610278652 1.1239331046 0 -4.5751543021 -1.0028249032 -1.652832624 0 -5.0785601582 -0.9963192521 0.0481215317 0 -5.4373973464 0.3828100993 -0.994440213 0 -3.1947589343 -1.5730963973 1.5609445798 0 -1.379821716 -3.5254323665 1.3766164654 0 2.1931223907 0.4702729485 -1.7064319507 0 1.038948741 0.987639514 2.3921646433 0 3.9057511266 2.2374214144 -1.4519238695 0 2.7514648511 2.7526978676 2.6567865544 0 1.3747708389 -4.4416699121 -1.6155395047 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/CONF7 #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 CONF77 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 1971.6008780576 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 -0.0553853874 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.609086 0.000000 9.016746 2.980570 0.000000 8.921613 4.242802 1.362738 0.000000 9.293924 4.300754 2.195113 2.259450 0.000000 8.271640 1.434380 2.546458 3.591902 4.398778 0.000000 8.844400 2.524723 3.889624 4.817680 5.905464 1.581346 0.000000 6.751248 2.411456 3.152000 3.796345 4.684940 1.544810 2.428337 0.000000 8.207124 3.725318 4.330216 4.868432 6.387623 2.441804 1.554999 2.465534 0.000000 6.844021 3.678819 3.903005 4.221608 5.679932 2.426201 2.499232 1.538475 1.553083 0.000000 9.155133 2.422910 1.462952 2.464023 3.623111 1.545538 2.542581 2.617724 3.107284 3.126287 0.000000 6.073832 3.121575 3.008512 3.330578 3.867337 2.652948 3.894503 1.538611 3.861641 2.596517 3.209348 0.000000 8.736725 2.847447 5.088109 6.114989 6.886648 2.563287 1.541780 3.051996 2.542572 3.327707 3.879709 4.514283 0.000000 10.364995 3.308312 4.319577 5.276188 6.393848 2.619094 1.535916 3.832231 2.566257 3.802698 2.878301 5.180188 2.479174 0.000000 4.563139 4.353911 4.482606 4.599326 5.063861 3.941313 4.918336 2.515219 4.616297 3.159971 4.664892 1.511249 5.262183 6.344691 0.000000 9.239295 3.058024 1.341786 2.206723 1.329907 3.234108 4.717293 3.812069 5.391479 4.890933 2.534990 3.377776 5.666171 5.159424 4.776501 0.000000 4.028884 5.558047 5.186470 4.957062 5.745634 4.902762 5.733585 3.445882 5.080024 3.530565 5.408629 2.534706 6.216524 7.121421 1.398454 5.649895 0.000000 4.027482 4.662937 5.469710 5.787586 5.895019 4.586951 5.466062 3.239925 5.354857 4.058692 5.582678 2.529566 5.422892 6.950222 1.400283 5.545982 2.402054 0.000000 2.734602 6.739044 6.573273 6.324900 7.013034 6.150831 6.857141 4.636101 6.122156 4.617695 6.769528 3.823197 7.153682 8.299187 2.435814 6.975795 1.395080 2.787691 0.000000 2.735002 6.013012 6.799707 6.999901 7.135349 5.898473 6.632025 4.482690 6.353961 5.036679 6.909494 3.818543 6.468128 8.150389 2.436124 6.889276 2.788289 1.393205 2.426780 0.000000 9.075960 4.810788 2.098036 1.321800 1.360900 4.487562 5.879045 4.604538 6.048642 5.267170 3.504450 3.776993 7.048641 6.376820 4.913188 2.100259 5.295454 5.994252 6.589052 7.166708 0.000000 1.771648 6.910540 7.252024 7.208245 7.606182 6.552859 7.231595 5.039071 6.672971 5.251863 7.401088 4.302254 7.245524 8.740794 2.791492 7.492393 2.396321 2.395811 1.389771 1.391364 7.403996 0.000000 6.430257 2.488764 4.063421 4.818204 5.425665 2.100208 2.647068 1.093299 2.863356 2.150507 3.486443 2.116465 2.660800 4.145347 2.625730 4.513101 3.721149 2.854514 4.692715 4.032274 5.518989 4.798431 0.000000 8.241000 4.474503 5.406636 5.941576 7.434688 3.347687 2.188454 3.214796 1.092245 2.210847 4.171179 4.634056 2.576656 3.075738 5.142754 6.425676 5.538924 5.712747 6.399862 6.552328 7.110803 6.845667 3.309764 0.000000 8.936135 4.355147 4.352611 4.717127 6.492571 2.989068 2.186715 3.223304 1.092835 2.187071 3.118858 4.446686 3.420033 2.603111 5.298128 5.559009 5.599098 6.201546 6.689997 7.206326 5.993060 7.402528 3.829223 1.755286 0.000000 7.039944 4.245025 3.636305 3.613224 5.361276 2.920581 3.213065 2.166497 2.191183 1.094100 3.087115 2.713902 4.293560 4.275377 3.329595 4.754286 3.389011 4.490595 4.562275 5.438532 4.709548 5.447301 3.032866 2.952344 2.316754 0.000000 6.047387 4.449832 4.885622 5.116992 6.499920 3.354699 3.288781 2.184638 2.216462 1.091120 4.198909 3.008535 3.742489 4.655502 3.031507 5.790410 3.193278 3.764057 4.019819 4.491252 6.077022 4.581523 2.388127 2.388473 2.916433 1.756289 0.000000 9.201167 3.372811 2.051000 2.478753 4.212467 2.186574 2.721503 2.902443 2.763377 2.853376 1.087621 3.541311 4.223392 2.973330 4.865882 3.342391 5.353694 5.937523 6.699523 7.178234 3.740625 7.485666 3.878618 3.839000 2.450041 2.546791 3.931105 0.000000 10.174148 2.637300 2.065697 3.144764 4.007227 2.154940 2.796963 3.528085 3.672257 4.034818 1.089867 4.207614 4.055022 2.570562 5.678105 2.837192 6.483427 6.499598 7.838035 7.850188 4.064986 8.419885 4.247131 4.660487 3.585573 4.069417 5.108033 1.763045 0.000000 6.521056 3.694888 2.566328 2.475907 3.389461 3.015596 4.272404 2.175908 4.072421 2.806462 3.039109 1.089607 5.178276 5.384477 2.130890 3.128617 2.627717 3.390655 4.013105 4.553285 2.967174 4.778166 3.033231 4.955856 4.402977 2.482975 3.347586 3.166476 4.089159 0.000000 6.527928 2.772564 2.914465 3.462579 3.330173 2.820512 4.256094 2.159445 4.577175 3.513850 3.355561 1.093494 4.748419 5.439092 2.137040 2.833997 3.332749 2.713438 4.513331 4.071221 3.617815 4.785196 2.495326 5.374009 5.186171 3.702731 3.985082 3.966144 4.198496 1.764030 0.000000 9.290694 3.906561 5.986502 6.952638 7.884338 3.508627 2.159937 3.947279 2.796948 3.875283 4.676548 5.455944 1.093600 2.677684 6.107692 6.658752 6.942136 6.261382 7.799747 7.193864 7.968713 7.895437 3.571780 2.445600 3.549678 4.825742 4.159681 4.851682 4.771808 6.070540 5.784184 0.000000 9.337333 2.600117 5.224973 6.401648 6.859028 2.850694 2.188945 3.612196 3.503230 4.209130 4.107528 4.927711 1.092674 2.729534 5.771546 5.584277 6.869239 5.809701 7.831909 6.910701 7.217469 7.830819 3.171108 3.646481 4.291435 5.125955 4.694877 4.668226 4.075889 5.634413 4.923084 1.768545 0.000000 7.752059 3.039816 5.328817 6.274659 6.965121 2.814701 2.209147 2.746750 2.784482 3.111897 4.300445 4.102749 1.091542 3.461822 4.579351 5.837440 5.550405 4.561780 6.358599 5.507177 7.128184 6.321132 2.029136 2.712577 3.828134 4.178089 3.261715 4.648159 4.689800 4.913366 4.377607 1.761997 1.768415 0.000000 10.708355 3.825835 4.020953 4.798368 6.149498 2.941263 2.202546 4.137243 2.787693 3.940517 2.625699 5.335033 3.459279 1.091703 6.576382 5.012744 7.217100 7.366012 8.457033 8.584822 5.967003 9.054810 4.689339 3.459349 2.401931 4.133290 4.888084 2.438465 2.249799 5.316036 5.655792 3.663308 3.773377 4.350578 0.000000 10.894329 3.074957 4.396099 5.521369 6.284763 2.866311 2.185432 4.279681 3.519955 4.585101 3.094778 5.518961 2.767652 1.095462 6.764542 4.991217 7.685260 7.264471 8.888363 8.522349 6.479440 9.242504 4.503224 4.040605 3.650437 5.082053 5.458286 3.495653 2.492314 5.781793 5.564193 3.091951 2.565573 3.786688 1.773895 0.000000 10.814608 4.220129 5.386511 6.283210 7.480091 3.552024 2.162223 4.575701 2.865828 4.319016 3.931736 6.019815 2.644564 1.093957 7.054497 6.248964 7.772282 7.591970 8.864295 8.704346 7.424166 9.269211 4.751465 2.997261 2.867556 4.862308 5.013559 3.890609 3.644251 6.270407 6.351464 2.375375 2.976390 3.664167 1.759809 1.765700 0.000000 9.568140 0.966651 3.266148 4.608131 4.606247 1.967945 2.692050 3.254556 4.100323 4.351484 2.589527 4.029669 3.010522 3.010023 5.309440 3.294236 6.486483 5.622112 7.688357 6.965530 5.185795 7.874332 3.357171 4.829183 4.603531 4.883745 5.187644 3.569866 2.384896 4.491310 3.658498 3.959199 2.519762 3.480087 3.543877 2.483951 3.922370 0.000000 9.548326 2.593432 2.127871 3.232627 2.153147 3.229539 4.656068 4.001149 5.598083 5.247942 2.861774 3.762878 5.381096 5.041865 5.132979 1.076584 6.188622 5.670869 7.467290 7.037907 3.155167 7.814098 4.488042 6.567068 5.885983 5.319110 6.127704 3.855993 2.917449 3.801855 3.032340 6.398671 5.102469 5.586231 5.074570 4.673540 6.112298 2.672001 0.000000 4.877337 5.756781 4.864384 4.397729 5.507735 4.912730 5.730242 3.596108 4.939602 3.418670 5.133180 2.738112 6.456723 6.993298 2.151741 5.492766 1.084612 3.388343 2.142797 3.872876 4.820923 3.376739 4.142939 5.492388 5.254049 2.946790 3.246984 4.903601 6.222596 2.401817 3.638444 7.148059 7.160043 5.938341 6.926937 7.622776 7.664164 6.624226 6.183589 0.000000 4.876680 4.097339 5.388146 5.937638 5.780788 4.332419 5.241556 3.234946 5.432590 4.340365 5.454140 2.728055 5.018526 6.677450 2.153167 5.298226 3.388097 1.085046 3.872716 2.141737 6.108006 3.377167 2.642353 5.801232 6.347452 4.916943 4.199122 5.983306 6.250939 3.735988 2.557528 5.919233 5.221734 4.172168 7.200146 6.845038 7.333346 5.017228 5.220116 4.289322 0.000000 2.873233 7.669802 7.252311 6.838091 7.681735 6.969618 7.609378 5.475134 6.717490 5.236726 7.466529 4.692214 7.990452 9.005551 3.416931 7.735511 2.158720 3.870538 1.082851 3.406785 7.109632 2.153025 5.622938 6.957909 7.171602 5.028519 4.598171 7.270169 8.551129 4.701865 5.443249 8.570742 8.733329 7.229360 9.081042 9.665664 9.536420 8.603178 8.315552 2.474002 4.955555 0.000000 2.872802 6.514739 7.613770 7.918203 7.878574 6.573295 7.249244 5.245371 7.090556 5.882909 7.691442 4.686133 6.880063 8.763438 3.417719 7.597200 3.871115 2.157501 3.406351 1.082836 8.038741 2.154189 4.628798 7.207167 8.010752 6.389593 5.316999 8.040122 8.572072 5.505375 4.786332 7.576397 7.227945 5.864648 9.292799 9.064742 9.273904 7.434443 7.623732 4.955692 2.473493 4.298766 0.000000 9.244121 5.857694 3.138079 2.100497 2.153319 5.478378 6.834143 5.442438 6.854658 5.975756 4.489515 4.474410 8.027885 7.345752 5.400993 3.142740 5.555907 6.523380 6.754685 7.576756 1.078873 7.658802 6.367171 7.898435 6.737299 5.293946 6.703406 4.575585 5.067403 3.563271 4.391119 8.929331 8.248382 8.061118 6.872311 7.502246 8.370604 6.260940 4.168965 4.980476 6.756617 7.144431 8.479799 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3889641 0.1459545 0.1198117 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= 1.11D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 7.92D-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= 640 639 639 639 640 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1361.06527554213 -1361.06527554 1 1.355964388970e+03 -7.130653612943e+03 2.442071379020e+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 5.0894 243.61 0.0088 0.000 84 86 -0.12066 84 87 0.32316 85 86 0.57660 85 87 0.18995 -1360.87824529 2 Singlet-A 5.5930 221.68 0.2179 0.000 84 86 -0.25070 85 86 -0.22439 85 87 0.60734 3 Singlet-A 5.7969 213.88 0.0026 0.000 85 88 0.21144 85 89 0.48410 85 90 0.39205 85 91 -0.18973 4 Singlet-A 5.8793 210.88 0.0017 0.000 85 88 0.66587 85 89 -0.11844 85 90 -0.15807 5 Singlet-A 6.0468 205.04 0.0023 0.000 85 89 -0.36336 85 90 0.54394 85 91 0.24424 6 Singlet-A 6.1535 201.48 0.0179 0.000 83 86 0.65839 84 86 0.22356 7 Singlet-A 6.2294 199.03 0.0403 0.000 83 87 0.59332 84 86 -0.10311 84 87 0.30529 8 Singlet-A 6.3205 196.16 0.1208 0.000 80 88 0.22677 81 88 0.19838 82 88 0.23706 83 88 0.48876 84 86 0.14699 84 87 -0.10914 84 88 0.18610 9 Singlet-A 6.3494 195.27 0.2500 0.000 82 86 0.10259 83 87 -0.34701 84 86 -0.23327 84 87 0.37890 84 88 0.13954 84 89 0.11608 85 86 -0.24044 85 87 -0.14665 10 Singlet-A 6.3957 193.86 0.0528 0.000 80 88 -0.24120 81 88 -0.28483 82 86 0.43043 83 88 0.14352 84 86 0.15367 85 89 0.12481 85 91 0.24070 PT37388S Tue Jul 27 00:37:08 2021 GINC-CIBELES08 PAULAPLA 27-Jul-2021 0 Electronic spectrum metconazole_trans CONF77 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1361.0652755 RMSD=5.911e-09 PG=C01 [X(C17H22Cl1N3O1)] 0 4.6441722511 3.8604190607 0.8010922487 0 -2.3472097037 -1.1204613263 1.4551312008 0 -1.1672423106 -2.8813642089 -0.6402680712 0 -0.2888339098 -3.159609393 -1.6442771216 0 0.2573361384 -4.3124465587 0.2206038814 0 -2.2294205906 -0.6862867425 0.0931232909 0 -3.3731710219 0.3095150796 -0.3550613436 0 -0.9707108191 0.2023706758 -0.0181257799 0 -2.7078664486 1.0640393861 -1.5408454852 0 -1.1710658355 0.9577992796 -1.3433017951 0 -2.2600526476 -1.9270180556 -0.8279284847 0 0.4120413706 -0.4486930138 0.1591798493 0 -3.7061181458 1.2908264991 0.7865421825 0 -4.6845306445 -0.3769961632 -0.7650311279 0 1.4896382814 0.5981160288 0.32304006 0 -0.8259780144 -3.5774680284 0.4548886619 0 2.3090723326 0.9660937747 -0.7487779715 0 1.663158309 1.2568453708 1.5464608809 0 3.2768340545 1.9619245942 -0.6145885241 0 2.6237693487 2.2534896023 1.7044109003 0 0.5431284361 -4.0154667239 -1.0763833137 0 3.4191455793 2.5941845383 0.6148254349 0 -1.0720061769 0.9153394685 0.8045027118 0 -3.0498217497 2.100972122 -1.5697463761 0 -3.0004999958 0.6065879477 -2.4892086933 0 -0.717230614 0.3906517287 -2.1614896482 0 -0.6803912259 1.9321010922 -1.3205817111 0 -2.2312449213 -1.6372312109 -1.8758374076 0 -3.190680582 -2.4658000783 -0.6505687348 0 0.6541816458 -1.0744423627 -0.6993361041 0 0.3947384518 -1.088969475 1.0454501524 0 -4.4523055728 2.007170251 0.431552541 0 -4.1249461764 0.7670248233 1.6491843614 0 -2.8386495354 1.8610278652 1.1239331046 0 -4.5751543021 -1.0028249032 -1.652832624 0 -5.0785601582 -0.9963192521 0.0481215317 0 -5.4373973464 0.3828100993 -0.994440213 0 -3.1947589343 -1.5730963973 1.5609445798 0 -1.379821716 -3.5254323665 1.3766164654 0 2.1931223907 0.4702729485 -1.7064319507 0 1.038948741 0.987639514 2.3921646433 0 3.9057511266 2.2374214144 -1.4519238695 0 2.7514648511 2.7526978676 2.6567865544 0 1.3747708389 -4.4416699121 -1.6155395047 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/CONF7 #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 CONF77 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 1971.6008780576 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 -0.0553853874 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.609086 0.000000 9.016746 2.980570 0.000000 8.921613 4.242802 1.362738 0.000000 9.293924 4.300754 2.195113 2.259450 0.000000 8.271640 1.434380 2.546458 3.591902 4.398778 0.000000 8.844400 2.524723 3.889624 4.817680 5.905464 1.581346 0.000000 6.751248 2.411456 3.152000 3.796345 4.684940 1.544810 2.428337 0.000000 8.207124 3.725318 4.330216 4.868432 6.387623 2.441804 1.554999 2.465534 0.000000 6.844021 3.678819 3.903005 4.221608 5.679932 2.426201 2.499232 1.538475 1.553083 0.000000 9.155133 2.422910 1.462952 2.464023 3.623111 1.545538 2.542581 2.617724 3.107284 3.126287 0.000000 6.073832 3.121575 3.008512 3.330578 3.867337 2.652948 3.894503 1.538611 3.861641 2.596517 3.209348 0.000000 8.736725 2.847447 5.088109 6.114989 6.886648 2.563287 1.541780 3.051996 2.542572 3.327707 3.879709 4.514283 0.000000 10.364995 3.308312 4.319577 5.276188 6.393848 2.619094 1.535916 3.832231 2.566257 3.802698 2.878301 5.180188 2.479174 0.000000 4.563139 4.353911 4.482606 4.599326 5.063861 3.941313 4.918336 2.515219 4.616297 3.159971 4.664892 1.511249 5.262183 6.344691 0.000000 9.239295 3.058024 1.341786 2.206723 1.329907 3.234108 4.717293 3.812069 5.391479 4.890933 2.534990 3.377776 5.666171 5.159424 4.776501 0.000000 4.028884 5.558047 5.186470 4.957062 5.745634 4.902762 5.733585 3.445882 5.080024 3.530565 5.408629 2.534706 6.216524 7.121421 1.398454 5.649895 0.000000 4.027482 4.662937 5.469710 5.787586 5.895019 4.586951 5.466062 3.239925 5.354857 4.058692 5.582678 2.529566 5.422892 6.950222 1.400283 5.545982 2.402054 0.000000 2.734602 6.739044 6.573273 6.324900 7.013034 6.150831 6.857141 4.636101 6.122156 4.617695 6.769528 3.823197 7.153682 8.299187 2.435814 6.975795 1.395080 2.787691 0.000000 2.735002 6.013012 6.799707 6.999901 7.135349 5.898473 6.632025 4.482690 6.353961 5.036679 6.909494 3.818543 6.468128 8.150389 2.436124 6.889276 2.788289 1.393205 2.426780 0.000000 9.075960 4.810788 2.098036 1.321800 1.360900 4.487562 5.879045 4.604538 6.048642 5.267170 3.504450 3.776993 7.048641 6.376820 4.913188 2.100259 5.295454 5.994252 6.589052 7.166708 0.000000 1.771648 6.910540 7.252024 7.208245 7.606182 6.552859 7.231595 5.039071 6.672971 5.251863 7.401088 4.302254 7.245524 8.740794 2.791492 7.492393 2.396321 2.395811 1.389771 1.391364 7.403996 0.000000 6.430257 2.488764 4.063421 4.818204 5.425665 2.100208 2.647068 1.093299 2.863356 2.150507 3.486443 2.116465 2.660800 4.145347 2.625730 4.513101 3.721149 2.854514 4.692715 4.032274 5.518989 4.798431 0.000000 8.241000 4.474503 5.406636 5.941576 7.434688 3.347687 2.188454 3.214796 1.092245 2.210847 4.171179 4.634056 2.576656 3.075738 5.142754 6.425676 5.538924 5.712747 6.399862 6.552328 7.110803 6.845667 3.309764 0.000000 8.936135 4.355147 4.352611 4.717127 6.492571 2.989068 2.186715 3.223304 1.092835 2.187071 3.118858 4.446686 3.420033 2.603111 5.298128 5.559009 5.599098 6.201546 6.689997 7.206326 5.993060 7.402528 3.829223 1.755286 0.000000 7.039944 4.245025 3.636305 3.613224 5.361276 2.920581 3.213065 2.166497 2.191183 1.094100 3.087115 2.713902 4.293560 4.275377 3.329595 4.754286 3.389011 4.490595 4.562275 5.438532 4.709548 5.447301 3.032866 2.952344 2.316754 0.000000 6.047387 4.449832 4.885622 5.116992 6.499920 3.354699 3.288781 2.184638 2.216462 1.091120 4.198909 3.008535 3.742489 4.655502 3.031507 5.790410 3.193278 3.764057 4.019819 4.491252 6.077022 4.581523 2.388127 2.388473 2.916433 1.756289 0.000000 9.201167 3.372811 2.051000 2.478753 4.212467 2.186574 2.721503 2.902443 2.763377 2.853376 1.087621 3.541311 4.223392 2.973330 4.865882 3.342391 5.353694 5.937523 6.699523 7.178234 3.740625 7.485666 3.878618 3.839000 2.450041 2.546791 3.931105 0.000000 10.174148 2.637300 2.065697 3.144764 4.007227 2.154940 2.796963 3.528085 3.672257 4.034818 1.089867 4.207614 4.055022 2.570562 5.678105 2.837192 6.483427 6.499598 7.838035 7.850188 4.064986 8.419885 4.247131 4.660487 3.585573 4.069417 5.108033 1.763045 0.000000 6.521056 3.694888 2.566328 2.475907 3.389461 3.015596 4.272404 2.175908 4.072421 2.806462 3.039109 1.089607 5.178276 5.384477 2.130890 3.128617 2.627717 3.390655 4.013105 4.553285 2.967174 4.778166 3.033231 4.955856 4.402977 2.482975 3.347586 3.166476 4.089159 0.000000 6.527928 2.772564 2.914465 3.462579 3.330173 2.820512 4.256094 2.159445 4.577175 3.513850 3.355561 1.093494 4.748419 5.439092 2.137040 2.833997 3.332749 2.713438 4.513331 4.071221 3.617815 4.785196 2.495326 5.374009 5.186171 3.702731 3.985082 3.966144 4.198496 1.764030 0.000000 9.290694 3.906561 5.986502 6.952638 7.884338 3.508627 2.159937 3.947279 2.796948 3.875283 4.676548 5.455944 1.093600 2.677684 6.107692 6.658752 6.942136 6.261382 7.799747 7.193864 7.968713 7.895437 3.571780 2.445600 3.549678 4.825742 4.159681 4.851682 4.771808 6.070540 5.784184 0.000000 9.337333 2.600117 5.224973 6.401648 6.859028 2.850694 2.188945 3.612196 3.503230 4.209130 4.107528 4.927711 1.092674 2.729534 5.771546 5.584277 6.869239 5.809701 7.831909 6.910701 7.217469 7.830819 3.171108 3.646481 4.291435 5.125955 4.694877 4.668226 4.075889 5.634413 4.923084 1.768545 0.000000 7.752059 3.039816 5.328817 6.274659 6.965121 2.814701 2.209147 2.746750 2.784482 3.111897 4.300445 4.102749 1.091542 3.461822 4.579351 5.837440 5.550405 4.561780 6.358599 5.507177 7.128184 6.321132 2.029136 2.712577 3.828134 4.178089 3.261715 4.648159 4.689800 4.913366 4.377607 1.761997 1.768415 0.000000 10.708355 3.825835 4.020953 4.798368 6.149498 2.941263 2.202546 4.137243 2.787693 3.940517 2.625699 5.335033 3.459279 1.091703 6.576382 5.012744 7.217100 7.366012 8.457033 8.584822 5.967003 9.054810 4.689339 3.459349 2.401931 4.133290 4.888084 2.438465 2.249799 5.316036 5.655792 3.663308 3.773377 4.350578 0.000000 10.894329 3.074957 4.396099 5.521369 6.284763 2.866311 2.185432 4.279681 3.519955 4.585101 3.094778 5.518961 2.767652 1.095462 6.764542 4.991217 7.685260 7.264471 8.888363 8.522349 6.479440 9.242504 4.503224 4.040605 3.650437 5.082053 5.458286 3.495653 2.492314 5.781793 5.564193 3.091951 2.565573 3.786688 1.773895 0.000000 10.814608 4.220129 5.386511 6.283210 7.480091 3.552024 2.162223 4.575701 2.865828 4.319016 3.931736 6.019815 2.644564 1.093957 7.054497 6.248964 7.772282 7.591970 8.864295 8.704346 7.424166 9.269211 4.751465 2.997261 2.867556 4.862308 5.013559 3.890609 3.644251 6.270407 6.351464 2.375375 2.976390 3.664167 1.759809 1.765700 0.000000 9.568140 0.966651 3.266148 4.608131 4.606247 1.967945 2.692050 3.254556 4.100323 4.351484 2.589527 4.029669 3.010522 3.010023 5.309440 3.294236 6.486483 5.622112 7.688357 6.965530 5.185795 7.874332 3.357171 4.829183 4.603531 4.883745 5.187644 3.569866 2.384896 4.491310 3.658498 3.959199 2.519762 3.480087 3.543877 2.483951 3.922370 0.000000 9.548326 2.593432 2.127871 3.232627 2.153147 3.229539 4.656068 4.001149 5.598083 5.247942 2.861774 3.762878 5.381096 5.041865 5.132979 1.076584 6.188622 5.670869 7.467290 7.037907 3.155167 7.814098 4.488042 6.567068 5.885983 5.319110 6.127704 3.855993 2.917449 3.801855 3.032340 6.398671 5.102469 5.586231 5.074570 4.673540 6.112298 2.672001 0.000000 4.877337 5.756781 4.864384 4.397729 5.507735 4.912730 5.730242 3.596108 4.939602 3.418670 5.133180 2.738112 6.456723 6.993298 2.151741 5.492766 1.084612 3.388343 2.142797 3.872876 4.820923 3.376739 4.142939 5.492388 5.254049 2.946790 3.246984 4.903601 6.222596 2.401817 3.638444 7.148059 7.160043 5.938341 6.926937 7.622776 7.664164 6.624226 6.183589 0.000000 4.876680 4.097339 5.388146 5.937638 5.780788 4.332419 5.241556 3.234946 5.432590 4.340365 5.454140 2.728055 5.018526 6.677450 2.153167 5.298226 3.388097 1.085046 3.872716 2.141737 6.108006 3.377167 2.642353 5.801232 6.347452 4.916943 4.199122 5.983306 6.250939 3.735988 2.557528 5.919233 5.221734 4.172168 7.200146 6.845038 7.333346 5.017228 5.220116 4.289322 0.000000 2.873233 7.669802 7.252311 6.838091 7.681735 6.969618 7.609378 5.475134 6.717490 5.236726 7.466529 4.692214 7.990452 9.005551 3.416931 7.735511 2.158720 3.870538 1.082851 3.406785 7.109632 2.153025 5.622938 6.957909 7.171602 5.028519 4.598171 7.270169 8.551129 4.701865 5.443249 8.570742 8.733329 7.229360 9.081042 9.665664 9.536420 8.603178 8.315552 2.474002 4.955555 0.000000 2.872802 6.514739 7.613770 7.918203 7.878574 6.573295 7.249244 5.245371 7.090556 5.882909 7.691442 4.686133 6.880063 8.763438 3.417719 7.597200 3.871115 2.157501 3.406351 1.082836 8.038741 2.154189 4.628798 7.207167 8.010752 6.389593 5.316999 8.040122 8.572072 5.505375 4.786332 7.576397 7.227945 5.864648 9.292799 9.064742 9.273904 7.434443 7.623732 4.955692 2.473493 4.298766 0.000000 9.244121 5.857694 3.138079 2.100497 2.153319 5.478378 6.834143 5.442438 6.854658 5.975756 4.489515 4.474410 8.027885 7.345752 5.400993 3.142740 5.555907 6.523380 6.754685 7.576756 1.078873 7.658802 6.367171 7.898435 6.737299 5.293946 6.703406 4.575585 5.067403 3.563271 4.391119 8.929331 8.248382 8.061118 6.872311 7.502246 8.370604 6.260940 4.168965 4.980476 6.756617 7.144431 8.479799 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3889641 0.1459545 0.1198117 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= 1.25D-06 NBF= 1064 NBsUse= 1060 1.00D-06 EigRej= 9.79D-07 NBFU= 1060 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1174 1174 1174 1174 1174 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1361.07121286857 -1361.12714316130 -0.055930292724 -1361.12711165604 0.000031505260 -1361.12741348349 -0.000301827447 -1361.12744024736 -0.000026763872 -1361.12744379158 -0.000003544224 -1361.12744405223 -0.000000260648 -1361.12744407547 -0.000000023236 -1361.12744407924 -0.000000003773 -1361.12744407939 -0.000000000151 -1361.12744407958 -0.000000000187 -1361.12744407942 0.000000000155 -1361.12744408 12 1.355693878320e+03 -7.130716860639e+03 2.442342968829e+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. PT24523.900S Tue Jul 27 01:02:44 2021 GINC-CIBELES08 PAULAPLA 27-Jul-2021 0 Single Point metconazole_transCONF77 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1361.1274441 RMSD=3.202e-09 Dipole=-3.1008791,0.1820527,-0.4099333 Quadrupole=8.2710956,-13.7991151,5.5280195,1.294963,-4.5611262,-0.7233336 PG=C01 [X(C17H22Cl1N3O1)] 0 4.6441722511 3.8604190607 0.8010922487 0 -2.3472097037 -1.1204613263 1.4551312008 0 -1.1672423106 -2.8813642089 -0.6402680712 0 -0.2888339098 -3.159609393 -1.6442771216 0 0.2573361384 -4.3124465587 0.2206038814 0 -2.2294205906 -0.6862867425 0.0931232909 0 -3.3731710219 0.3095150796 -0.3550613436 0 -0.9707108191 0.2023706758 -0.0181257799 0 -2.7078664486 1.0640393861 -1.5408454852 0 -1.1710658355 0.9577992796 -1.3433017951 0 -2.2600526476 -1.9270180556 -0.8279284847 0 0.4120413706 -0.4486930138 0.1591798493 0 -3.7061181458 1.2908264991 0.7865421825 0 -4.6845306445 -0.3769961632 -0.7650311279 0 1.4896382814 0.5981160288 0.32304006 0 -0.8259780144 -3.5774680284 0.4548886619 0 2.3090723326 0.9660937747 -0.7487779715 0 1.663158309 1.2568453708 1.5464608809 0 3.2768340545 1.9619245942 -0.6145885241 0 2.6237693487 2.2534896023 1.7044109003 0 0.5431284361 -4.0154667239 -1.0763833137 0 3.4191455793 2.5941845383 0.6148254349 0 -1.0720061769 0.9153394685 0.8045027118 0 -3.0498217497 2.100972122 -1.5697463761 0 -3.0004999958 0.6065879477 -2.4892086933 0 -0.717230614 0.3906517287 -2.1614896482 0 -0.6803912259 1.9321010922 -1.3205817111 0 -2.2312449213 -1.6372312109 -1.8758374076 0 -3.190680582 -2.4658000783 -0.6505687348 0 0.6541816458 -1.0744423627 -0.6993361041 0 0.3947384518 -1.088969475 1.0454501524 0 -4.4523055728 2.007170251 0.431552541 0 -4.1249461764 0.7670248233 1.6491843614 0 -2.8386495354 1.8610278652 1.1239331046 0 -4.5751543021 -1.0028249032 -1.652832624 0 -5.0785601582 -0.9963192521 0.0481215317 0 -5.4373973464 0.3828100993 -0.994440213 0 -3.1947589343 -1.5730963973 1.5609445798 0 -1.379821716 -3.5254323665 1.3766164654 0 2.1931223907 0.4702729485 -1.7064319507 0 1.038948741 0.987639514 2.3921646433 0 3.9057511266 2.2374214144 -1.4519238695 0 2.7514648511 2.7526978676 2.6567865544 0 1.3747708389 -4.4416699121 -1.6155395047