Gaussian 16 GINC-CIBELES2-322 PAULAPLA Optimization metconazole_cis CONF63 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:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;3;4;5;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.7325,3.4604,1.3492;-2.2431,-.7264,-1.8239;-1.2655,-2.9515,-.1783;-.9836,-3.2037,-1.4611;.4674,-4.2643,-.1271;-2.1973,-.6496,-.4127;-3.3767,.2693,.0195;-.9551,.1507,.0448;-2.8642,1.6518,-.4138;-1.3381,1.6176,-.2376;-2.3285,-2.0448,.2056;.3853,-.2316,-.5926;-3.5878,.2563,1.5374;-4.7018,-.0831,-.6473;1.4907,.675,-.1245;-.3911,-3.5838,.5993;1.9661,.5945,1.1832;2.0482,1.6321,-.966;2.9593,1.4434,1.6448;3.0449,2.4919,-.5246;.0611,-3.991,-1.3774;3.4901,2.3906,.7823;-.8524,.0103,1.1254;-3.3369,2.4449,.1678;-3.1227,1.8363,-1.4577;-.8438,1.975,-1.1428;-1.0014,2.2675,.5697;-3.2811,-2.4943,-.081;-2.3034,-1.9916,1.2913;.312,-.1761,-1.6804;.6595,-1.2579,-.3411;-3.9769,-.6983,1.8964;-2.6839,.4809,2.1053;-4.3259,1.0147,1.8036;-5.4696,.6293,-.3392;-4.6452,-.0493,-1.7337;-5.0575,-1.0747,-.3585;-1.6883,-1.4663,-2.1133;-.4184,-3.5266,1.6758;1.5582,-.1458,1.8615;1.704,1.7131,-1.9897;3.3139,1.3644,2.6635;3.4646,3.2288,-1.1959;.544,-4.3832,-2.2582; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2587668/Gau-16582.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2587668/" chk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_cis/water/CONF63/opt #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_cis CONF63 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 1.7348 1.414 0.9691 1.3374 1.4489 1.3301 1.3108 1.3145 1.3427 1.5563 1.5469 1.5318 1.5368 1.5326 1.5247 1.5421 1.5327 1.0945 1.5365 1.0912 1.0913 1.0915 1.0898 1.0917 1.0873 1.5043 1.0918 1.0917 1.0915 1.0909 1.0913 1.0918 1.0883 1.0923 1.3937 1.391 1.0784 1.3858 1.0837 1.3884 1.083 1.3867 1.0815 1.3843 1.0816 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 20 108.7197 121.7915 109.4228 128.6711 102.7106 102.2146 106.5396 110.4431 110.5271 102.7643 111.1485 114.8743 101.5422 111.99 113.6223 109.4375 111.9918 108.1492 103.7986 116.7575 107.5185 112.2322 109.0393 107.2413 106.1944 111.0498 110.0506 112.6642 110.4097 106.5143 106.7885 110.5401 110.7846 110.3327 112.2437 106.2045 113.592 108.2417 106.1607 110.1067 110.8875 107.6001 111.2805 110.0568 111.0027 109.1884 108.0826 107.1097 112.4725 113.5609 109.1966 107.7121 106.6466 106.8825 109.6944 112.5898 112.1587 107.3357 106.781 108.0035 120.5104 121.3975 118.0786 110.6315 122.8081 126.5594 121.4421 119.8937 118.6641 121.4321 119.7289 118.8389 119.0476 120.27 120.6824 119.0572 120.2092 120.7336 115.0179 121.5428 123.4391 119.4769 119.582 120.941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -164.8269 84.2776 -43.9586 176.6106 0.1862 -55.2241 67.3854 -177.3386 120.4555 -116.9349 -1.6589 -0.4735 179.8676 -176.5804 3.7607 0.1573 179.9943 0.5252 -179.8317 -0.4282 179.7383 -72.7409 170.5947 47.6883 43.4178 -73.2465 163.8471 166.7896 50.1252 -72.7812 75.8476 -48.2192 -168.6993 -37.4778 -161.5446 77.9753 -158.3276 77.6056 -42.8745 61.0825 -60.4928 -179.4624 179.167 57.5917 -61.3779 -64.6987 173.7259 54.7563 -32.9271 -155.7274 86.5821 85.5846 -37.2157 -154.9062 -154.4975 82.7021 -34.9883 -69.6501 53.0037 172.1673 178.5518 -58.7943 60.3693 56.3045 178.9583 -61.8781 -177.1359 -57.6833 64.3824 -62.7955 56.6571 178.7228 57.8729 177.3254 -60.6089 17.0679 -102.9731 139.5771 144.0249 23.9838 -93.4659 -97.3036 142.6553 25.2056 176.5436 55.3656 -63.0361 56.8964 -64.2816 177.3166 -62.8292 175.9927 57.591 10.1319 130.3063 -111.4586 131.9073 -107.9183 10.3169 -109.1424 11.032 129.2671 70.9714 -107.6624 -167.3439 14.0223 -51.1555 130.2106 -178.2996 1.813 0.3787 -179.5087 178.3407 -1.7866 -0.3253 179.5474 -0.1006 179.9831 179.7882 -0.1282 -0.0046 179.9911 -179.8784 0.1173 179.9204 -0.2442 -0.1636 179.6718 -179.869 0.2958 0.1354 -179.6998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1986.1542925142 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= 1.24D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 9.04D-07 NBFU= 622 Berny optimization. local minimum Step number 17 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00223 0.00362 0.00414 0.00550 0.00689 0.00834 0.00948 0.01208 0.01584 0.01834 0.02184 0.02224 0.02231 0.02249 0.02265 0.02269 0.02272 0.02280 0.02287 0.02603 0.02651 0.02678 0.03374 0.04039 0.04260 0.04429 0.04581 0.04781 0.04848 0.04929 0.05262 0.05406 0.05442 0.05469 0.05549 0.05677 0.05709 0.05728 0.06172 0.06372 0.06635 0.06996 0.07114 0.07217 0.08211 0.09316 0.09506 0.09785 0.10093 0.11526 0.12957 0.13229 0.15498 0.15628 0.15855 0.15918 0.15994 0.16000 0.16000 0.16002 0.16003 0.16026 0.16051 0.16076 0.16171 0.16543 0.16825 0.17600 0.19525 0.19832 0.22012 0.22029 0.23270 0.23630 0.24559 0.24750 0.24997 0.26072 0.26344 0.26902 0.27671 0.28300 0.28863 0.29127 0.29345 0.30075 0.30344 0.31472 0.33503 0.34324 0.34471 0.34571 0.34612 0.34626 0.34637 0.34666 0.34674 0.34687 0.34767 0.34821 0.34880 0.35042 0.35150 0.35502 0.35639 0.35806 0.35830 0.36125 0.36202 0.36274 0.39269 0.40116 0.43109 0.43459 0.45734 0.47095 0.47524 0.48099 0.49293 0.50992 0.52817 0.53690 0.56631 0.59662 0.63209 -4.10767937e-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 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1.84161 2.00207 1.86787 1.96460 1.90889 1.87554 1.83290 1.94908 1.90602 1.97472 1.92355 1.87723 1.84764 1.94621 1.92382 1.94843 1.93386 1.86510 1.97499 1.88473 1.85087 1.91787 1.93154 1.90127 1.95223 1.90561 1.93004 1.91545 1.89214 1.86639 1.94747 1.96980 1.90214 1.88547 1.87546 1.88004 1.91030 1.95321 1.94489 1.88460 1.87825 1.89012 2.09767 2.12161 2.06369 1.92757 2.14244 2.21308 2.11878 2.08607 2.07833 2.11822 2.08796 2.07700 2.07229 2.10711 2.10379 2.07262 2.10563 2.10494 2.00125 2.12511 2.15680 2.08024 2.08217 2.12077 -2.94165 1.37274 -0.82518 3.04482 0.01070 -1.20121 0.92564 2.96140 1.81065 -2.34568 -0.30992 -0.01828 3.13684 -3.04296 0.11216 0.00010 3.13428 0.01702 -3.13878 -0.01060 3.13856 -1.34720 2.90661 0.75799 0.70192 -1.32746 2.80711 2.85084 0.82146 -1.32716 1.58008 -0.59251 -2.67114 -0.41635 -2.58894 1.61562 -2.54781 1.56279 -0.51584 1.13600 -0.97217 -3.07266 -3.08871 1.08630 -1.01419 -1.03559 3.13942 1.03893 -0.73203 -2.87863 1.33061 1.32167 -0.82493 -2.89888 -2.85232 1.28427 -0.78968 -1.28143 0.84561 2.93347 3.06808 -1.08807 0.99980 0.91774 3.04478 -1.15054 -3.13325 -1.04474 1.07455 -1.14650 0.94202 3.06131 0.97334 3.06186 -1.10204 -0.03506 -2.15739 2.05721 2.16082 0.03849 -2.03010 -2.03890 2.12196 0.05337 -2.97549 1.18421 -0.86471 1.20160 -0.92188 -2.97081 -0.90116 -3.02464 1.20962 0.48386 2.60476 -1.60183 2.61386 -1.54842 0.52818 -1.56689 0.55402 2.63062 1.29595 -1.82299 -2.86942 0.29482 -0.83667 2.32757 -3.11879 0.02495 0.00090 -3.13855 3.11746 -0.02554 -0.00191 3.13827 0.00173 -3.13736 3.14119 0.00210 0.00027 3.14134 -3.13993 0.00115 3.14113 -0.00347 -0.00296 3.13563 3.14107 0.00249 -0.00001 -3.13859 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.001176 0.000232 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.027730e-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 1.7713 1.4432 0.9683 1.3638 1.4612 1.3416 1.3242 1.3298 1.3595 1.5675 1.5639 1.5378 1.5427 1.5432 1.5319 1.5577 1.5428 1.0933 1.5384 1.0931 1.0938 1.0918 1.0922 1.0903 1.087 1.5108 1.0921 1.0919 1.093 1.0924 1.0935 1.0944 1.0907 1.0943 1.4011 1.3979 1.0782 1.3925 1.0849 1.3957 1.0844 1.3919 1.0829 1.3892 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 20 108.603 121.7258 109.3875 128.5465 102.7336 102.7624 106.6517 110.9545 109.2361 104.1381 112.0297 113.5523 100.8441 111.4985 113.704 109.6063 112.483 108.5418 105.5172 114.7092 107.0218 112.5619 109.3714 107.4615 105.0133 111.6758 109.2089 113.1441 110.2123 107.5561 105.8604 111.5115 110.229 111.6382 110.8 106.8604 113.1599 107.9857 106.0466 109.8864 110.6702 108.9331 111.8575 109.1823 110.5856 109.745 108.4128 106.9325 111.5822 112.8616 108.985 108.0288 107.4555 107.7183 109.4526 111.9104 111.4343 107.9794 107.6152 108.2952 120.1894 121.5576 118.2408 110.4429 122.7538 126.7983 121.3971 119.5237 119.079 121.3656 119.6305 119.0039 118.7323 120.7288 120.5388 118.7505 120.6441 120.6054 114.6635 121.7601 123.575 119.1872 119.2992 121.5135 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -168.5167 78.6814 -47.2499 174.4497 0.6093 -68.8281 53.0324 169.6696 103.7362 -134.4034 -17.7662 -1.0365 179.7319 -174.3352 6.4332 0.0011 179.585 0.9626 -179.8445 -0.5963 179.8284 -77.1859 166.5408 43.4341 40.2192 -76.0541 160.8392 163.3426 47.0693 -76.0374 90.5397 -33.938 -153.0363 -23.847 -148.3246 92.577 -145.9709 89.5514 -29.547 65.0935 -55.6955 -176.0432 -176.9634 62.2476 -58.1002 -59.3295 179.8815 59.5337 -41.9538 -164.9441 76.2262 75.7138 -47.2766 -166.1062 -163.4385 73.5712 -45.2585 -73.4271 48.4425 168.0685 175.7824 -62.3481 57.2779 52.5767 174.4462 -65.9277 -179.5254 -59.8619 61.5639 -65.6917 53.9717 175.3976 55.7649 175.4284 -63.1458 -2.0237 -123.6258 117.8523 123.789 2.1868 -116.335 -116.8368 121.5611 3.0392 -170.4799 67.8552 -49.5359 68.8512 -52.8137 -170.2049 -51.6279 -173.2928 69.316 27.7388 149.2594 -91.7625 149.7792 -88.7001 30.278 -89.7605 31.7601 150.7382 74.2318 -104.4743 -164.4278 16.8661 -47.9644 133.3295 -178.6987 1.426 0.0498 -179.8254 178.6221 -1.4577 -0.1084 179.8118 0.0997 -179.757 179.9754 0.1188 0.0154 179.9865 -179.9052 0.0659 179.9743 -0.1975 -0.1687 179.6594 179.969 0.141 -0.0021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0553341343 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:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;3;4;5;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.7325,3.4604,1.3492;-2.2431,-.7264,-1.8239;-1.2655,-2.9515,-.1783;-.9836,-3.2037,-1.4611;.4674,-4.2643,-.1271;-2.1973,-.6496,-.4127;-3.3767,.2693,.0195;-.9551,.1508,.0448;-2.8642,1.6518,-.4137;-1.3381,1.6176,-.2376;-2.3285,-2.0448,.2056;.3853,-.2316,-.5926;-3.5878,.2563,1.5374;-4.7018,-.0831,-.6473;1.4907,.675,-.1245;-.3911,-3.5838,.5993;1.9661,.5944,1.1832;2.0482,1.6321,-.966;2.9593,1.4434,1.6448;3.0449,2.4919,-.5246;.0611,-3.9911,-1.3773;3.49,2.3906,.7823;-.8524,.0103,1.1254;-3.3369,2.4449,.1678;-3.1227,1.8363,-1.4577;-.8438,1.975,-1.1428;-1.0014,2.2675,.5697;-3.2811,-2.4943,-.081;-2.3034,-1.9916,1.2913;.312,-.1761,-1.6804;.6595,-1.2579,-.3411;-3.9769,-.6982,1.8964;-2.6839,.4809,2.1053;-4.3259,1.0147,1.8036;-5.4696,.6293,-.3392;-4.6452,-.0493,-1.7337;-5.0575,-1.0747,-.3585;-1.6883,-1.4663,-2.1133;-.4184,-3.5266,1.6758;1.5582,-.1458,1.8615;1.704,1.7131,-1.9897;3.3139,1.3644,2.6635;3.4646,3.2288,-1.1959;.544,-4.3832,-2.2582; 0.000000 8.732485 0.000000 8.911874 2.935113 0.000000 9.218581 2.802747 1.337380 0.000000 8.946600 4.768985 2.174694 2.238242 0.000000 8.247315 1.414021 2.494365 3.015911 4.499847 0.000000 8.815352 2.382118 3.856071 4.469963 5.945764 1.556303 0.000000 6.708514 2.433160 3.125683 3.677092 4.641770 1.546883 2.424608 0.000000 8.005515 2.833681 4.878609 5.311232 6.795706 2.396015 1.536782 2.471383 0.000000 6.539616 2.971391 4.569994 4.986720 6.153761 2.430789 2.457595 1.542076 1.536537 0.000000 9.026184 2.421711 1.448856 2.435039 3.585208 1.531751 2.547249 2.594691 3.786206 3.819718 0.000000 6.024900 2.944403 3.208492 3.385520 4.060295 2.622374 3.844239 1.532698 3.760076 2.552587 3.359938 0.000000 8.917910 3.751335 4.315818 5.267291 6.296928 2.560707 1.532608 3.028220 2.505626 3.172538 2.941898 4.534364 0.000000 10.273646 2.800583 4.500580 4.921900 6.668853 2.578433 1.524667 3.817209 2.537943 3.791329 3.195072 5.089539 2.475730 0.000000 4.520981 4.335117 4.555344 4.790968 5.044205 3.929274 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 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0.3985405 0.1515240 0.1225796 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. 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= 1.54D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 9.97D-07 NBFU= 621 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= 640 640 640 640 640 MxSgAt= 44 MxSgA2= 44. 1 1.22400650e+00 -7.11567371e-01 1.46639892e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011198471 0.009652458 0.005091734 -0.001431443 -0.000104054 -0.015521406 -0.006377032 0.004617216 0.008500717 -0.006073007 0.002752232 -0.017086626 0.011927549 -0.009407096 0.002941568 -0.000197896 -0.000759018 0.012807895 -0.003971736 0.000575597 0.000879996 0.003133187 -0.000381870 0.002804029 -0.001939891 0.005339328 -0.001222019 0.002266931 0.005435114 -0.000900208 -0.006341854 0.000212158 0.004534410 0.001689056 -0.004074677 -0.002278537 -0.001673865 0.000108866 0.006857202 -0.004895830 -0.001260801 -0.001881366 -0.000651967 -0.001966326 -0.001174948 -0.001040643 0.002004216 0.016318104 -0.001533172 -0.003526685 0.003599640 -0.001172531 0.000691672 -0.004700568 0.001095316 -0.001032862 0.004847716 0.001500000 0.003197068 -0.003938994 0.009161824 -0.006739873 -0.013411806 -0.005684314 -0.004757351 -0.002483238 -0.000486318 -0.000681139 -0.000946429 -0.000807219 0.000516155 0.000926364 0.000047530 -0.000878416 -0.001294951 0.000708981 -0.000272326 -0.000747596 0.000479821 0.000441305 0.001377986 0.000168112 0.000526473 -0.001645359 0.001015676 0.000875960 0.000095758 -0.001214099 0.000206332 -0.000534595 -0.001047638 -0.000949121 0.000637385 -0.000299128 -0.001501522 -0.000393585 0.001433563 0.000187596 -0.000460013 -0.001218980 0.001428472 -0.000382280 -0.000839829 0.001828148 0.000864517 0.001342575 -0.000041145 -0.001649207 0.000366182 -0.001586038 0.000650268 0.001483814 -0.001622140 -0.000725920 -0.000313503 0.000632912 0.000179073 -0.000971930 -0.000799237 0.000155990 -0.000719698 0.000007683 -0.000892551 0.000837897 0.000353611 0.000955571 0.000812203 0.000931882 -0.000211802 0.000234832 -0.000180761 -0.000541918 0.017086626 0.004295085 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1361.07130756787 -1361.07130884445 -0.000001276579 -1361.07130883813 0.000000006318 -1361.07130886328 -0.000000025141 -1361.07130886379 -0.000000000516 -1361.07130886395 -0.000000000161 -1361.07130886391 0.000000000040 -1361.07130886392 -0.000000000006 -1361.07130886 8 1.355969979176e+03 -7.155740503313e+03 2.454469120392e+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) PT171627.800S 2021-07-26T16:07:47.000 Mulliken charges: 1 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 Cl O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.326038 -0.316922 0.186909 -0.244574 -0.245860 0.347669 0.574894 0.291556 -0.863348 -0.447221 -0.562239 -0.735789 -0.631617 -0.495448 0.657906 -0.077653 -0.757667 -0.318742 -0.685906 -0.554592 -0.041513 0.643787 0.180175 0.164075 0.171830 0.172450 0.169201 0.222520 0.204314 0.167582 0.176935 0.156788 0.165262 0.160091 0.154362 0.161194 0.152840 0.315881 0.197061 0.168915 0.155957 0.178970 0.177531 0.176396 -0.00000 -101.55649 -19.12314 -14.40872 -14.35009 -14.31771 -10.24442 -10.23712 -10.23269 -10.22835 -10.21483 -10.18595 -10.18527 -10.18500 -10.17922 -10.17907 -10.17886 -10.17027 -10.16635 -10.15428 -10.15278 -10.15066 -10.14753 -9.47105 -7.23541 -7.22601 -7.22570 -1.09215 -1.02787 -0.91477 -0.89377 -0.85807 -0.84698 -0.83710 -0.78483 -0.75857 -0.74995 -0.74375 -0.69840 -0.67984 -0.66435 -0.63737 -0.63340 -0.62210 -0.60556 -0.58923 -0.56322 -0.53951 -0.53265 -0.51491 -0.50847 -0.48524 -0.47486 -0.47166 -0.46279 -0.46029 -0.45278 -0.43829 -0.43465 -0.43109 -0.42281 -0.41463 -0.41393 -0.40483 -0.39455 -0.38201 -0.38011 -0.37555 -0.37089 -0.36136 -0.35295 -0.35170 -0.34527 -0.34034 -0.32643 -0.32227 -0.32009 -0.31763 -0.31385 -0.30755 -0.30054 -0.29857 -0.28125 -0.27071 -0.26635 -0.24397 -0.02470 -0.02072 -0.01397 0.00333 0.00809 0.01244 0.01759 0.02003 0.02372 0.02876 0.03473 0.03820 0.03925 0.04377 0.04890 0.05027 0.05673 0.05953 0.06182 0.06497 0.06783 0.07259 0.07527 0.07753 0.08315 0.08684 0.08737 0.09220 0.09874 0.10342 0.10580 0.10827 0.11200 0.11708 0.11856 0.12206 0.12472 0.12767 0.13433 0.13561 0.13630 0.13761 0.14039 0.14531 0.14705 0.15020 0.15050 0.15723 0.15978 0.16223 0.16605 0.16824 0.17270 0.17514 0.17922 0.18056 0.18239 0.18585 0.18958 0.19298 0.19342 0.19682 0.19863 0.19981 0.20444 0.20644 0.20990 0.21288 0.21437 0.21575 0.21701 0.22095 0.22388 0.22525 0.22783 0.23150 0.23327 0.23760 0.24036 0.24144 0.24513 0.24815 0.25125 0.25345 0.25531 0.25700 0.26170 0.26276 0.26408 0.26719 0.27177 0.27454 0.27619 0.27874 0.28346 0.28718 0.29265 0.29296 0.29773 0.29934 0.30275 0.30791 0.30839 0.31320 0.31847 0.32216 0.32287 0.32573 0.33055 0.33490 0.33875 0.34055 0.34891 0.35046 0.35313 0.36060 0.36884 0.37100 0.37379 0.37977 0.38479 0.39356 0.40135 0.40766 0.41538 0.41805 0.42796 0.43114 0.43182 0.43875 0.44406 0.45242 0.45937 0.45981 0.46341 0.46517 0.47560 0.48975 0.49308 0.50059 0.51483 0.51703 0.52259 0.53330 0.54295 0.54889 0.55139 0.55937 0.56220 0.56413 0.57092 0.57485 0.58062 0.58737 0.59043 0.59564 0.60368 0.61567 0.62277 0.62465 0.63202 0.64030 0.64757 0.64963 0.65557 0.66155 0.66475 0.66870 0.67385 0.67730 0.68188 0.68379 0.68822 0.68983 0.69606 0.70464 0.70708 0.70951 0.71471 0.72034 0.72334 0.73063 0.73496 0.73672 0.74471 0.75071 0.75394 0.75500 0.75678 0.76285 0.77069 0.77500 0.78053 0.78994 0.79380 0.79743 0.79945 0.80573 0.81637 0.81873 0.82676 0.83372 0.84752 0.84782 0.85542 0.85904 0.86341 0.86583 0.87234 0.87282 0.88607 0.88698 0.89810 0.90062 0.90484 0.91170 0.92698 0.93403 0.93782 0.94645 0.95446 0.97050 0.97331 0.97690 0.99262 0.99944 1.00640 1.01519 1.02781 1.03207 1.04519 1.05295 1.06053 1.06917 1.08472 1.09369 1.10734 1.11105 1.11918 1.12343 1.13765 1.14479 1.15060 1.16259 1.18285 1.19084 1.20036 1.21305 1.21970 1.22469 1.23465 1.24641 1.26934 1.29376 1.29417 1.29939 1.30807 1.30875 1.32668 1.33450 1.34534 1.36002 1.37388 1.38077 1.39351 1.41721 1.42814 1.43811 1.44671 1.45628 1.46793 1.47738 1.47910 1.49103 1.50479 1.51436 1.51765 1.52911 1.53231 1.54132 1.55295 1.55586 1.57057 1.57356 1.57830 1.59010 1.60821 1.61035 1.61765 1.62177 1.62643 1.63829 1.64192 1.64261 1.65582 1.66449 1.67011 1.67586 1.68303 1.68888 1.69269 1.70219 1.70449 1.71157 1.71609 1.73018 1.74588 1.74745 1.75321 1.76239 1.77236 1.78036 1.78384 1.78689 1.78986 1.80255 1.81239 1.81991 1.83282 1.83766 1.84156 1.84942 1.85359 1.85628 1.87201 1.88277 1.90512 1.90561 1.91248 1.91710 1.92642 1.93572 1.94502 1.95242 1.96101 1.96585 1.97343 1.98052 1.98779 1.99690 2.00156 2.02698 2.04241 2.05334 2.05712 2.06846 2.07654 2.08094 2.08885 2.11869 2.12159 2.13524 2.14084 2.15415 2.16234 2.17341 2.19706 2.20397 2.20877 2.22274 2.22445 2.23744 2.25746 2.27410 2.27796 2.28377 2.29336 2.30756 2.31080 2.32787 2.34672 2.35242 2.36179 2.36970 2.38468 2.40583 2.41182 2.42339 2.42875 2.43258 2.45137 2.45585 2.47326 2.47803 2.49066 2.49386 2.52282 2.53021 2.53687 2.54740 2.55236 2.56630 2.57010 2.57858 2.59193 2.59604 2.59814 2.61151 2.62532 2.63383 2.64316 2.64456 2.65395 2.67064 2.67386 2.68128 2.68735 2.69400 2.70646 2.70919 2.72148 2.73114 2.74696 2.75812 2.76433 2.77355 2.77753 2.78438 2.79214 2.80078 2.81104 2.82911 2.83475 2.84373 2.85066 2.85987 2.86238 2.87234 2.88070 2.89357 2.90925 2.92370 2.93115 2.93902 2.94583 2.94954 2.96463 2.99455 3.00922 3.02306 3.03756 3.04205 3.07216 3.07449 3.09223 3.10924 3.12342 3.14278 3.14962 3.15462 3.17318 3.17943 3.19705 3.21042 3.23056 3.24558 3.26674 3.27878 3.28418 3.31395 3.35733 3.36797 3.38435 3.42091 3.47066 3.50677 3.52423 3.54829 3.57437 3.61060 3.67918 3.68455 3.69096 3.70699 3.71484 3.80072 3.81210 3.81321 3.81597 3.84371 3.86158 3.86595 3.87692 3.89940 3.91319 3.94243 3.97185 4.00232 4.03991 4.06700 4.12715 4.14026 4.15836 4.16790 4.20256 4.26243 4.30656 4.35687 4.37441 4.40168 4.42665 4.47146 4.66430 4.81195 4.84388 5.08488 5.21822 5.42948 5.47733 5.70171 9.77564 23.57182 23.77883 23.82255 23.86690 23.91465 23.92654 23.94145 23.94979 23.96608 23.97514 23.98677 23.99329 24.00863 24.01976 24.07736 24.09860 24.17757 25.83121 26.11080 26.57281 35.49736 35.53239 35.67484 50.00910 215.76732 1-A. Mulliken charges: 1 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 Cl O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.352571 -0.332507 0.214390 -0.241942 -0.172536 0.332399 0.584642 0.137523 -0.708878 -0.468022 -0.552035 -0.507760 -0.695214 -0.479958 0.528026 -0.322693 -0.716468 -0.345779 -0.411442 -0.673435 0.022714 0.472276 0.185456 0.163992 0.166610 0.161769 0.175304 0.223300 0.211741 0.164935 0.159847 0.159246 0.171986 0.162724 0.156273 0.161607 0.157264 0.304334 0.215072 0.182990 0.159555 0.177781 0.180807 0.181535 -0.00000 1.30221065e+00 -8.46845828e-01 1.34674056e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3099 -2.1525 3.4231 5.2255 -164.1133 -150.8822 -133.6446 0.5599 14.3833 1.0953 -14.5666 -1.3355 15.9021 0.5599 14.3833 1.0953 112.8312 -60.9680 7.4786 2.5122 -3.8921 26.4435 -7.8007 13.6802 -21.1292 -18.5743 -8804.5267 -3192.7330 -821.7900 -1.0051 165.4047 5.5871 -136.0444 2.4774 24.2731 -1845.4497 -1480.6090 -582.7519 63.6158 3.8683 35.0247 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1361.0713089 3.426E-9 7.448E-6 -6.3454463,-1.6014163,7.9468626,-1.9491677,-11.9173685,-6.7381275 C01 [X(C17H22Cl1N3O1)] -1.7118813 0.0943136 1.1345387 -0.000013327 -0.000008572 -0.000006260 -0.000007605 -0.000009191 -0.000000725 -0.000004388 -0.000003083 -0.000028153 -0.000024290 0.000010729 0.000003156 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0.000012011 0.000000253 0.000002772 -0.000004400 -0.000003932 -0.000000829 -0.000002672 0.000001733 -0.000001029 -0.000002125 0.000003492 0.000000332 0.000000100 0.000001652 0.000003001 0.000002221 0.000001977 0.000003142 0.000000064 0.000004389 0.000005870 0.000001447 -0.000001348 0.000002434 -0.000003232 -0.000001789 -0.000000190 -0.000001739 0.000002345 -0.000000943 0.000000800 0.000000974 -0.000000862 -0.000000020 0.000003037 -0.000001079 0.000002512 -0.000002866 0.000001194 0.000001338 297.6543999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;3;4;5;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.0621,2.8131,1.4883;-2.3016,-.8724,-1.8303;-1.1349,-2.8299,.0735;-.8977,-3.3834,-1.1502;.8345,-3.7821,.2443;-2.258,-.6444,-.406;-3.4909,.2587,-.0577;-1.0215,.2308,-.0172;-2.9861,1.6359,-.5355;-1.5204,1.7053,-.0736;-2.3083,-1.9963,.3253;.2327,-.0034,-.8846;-3.7493,.301,1.4631;-4.7841,-.1671,-.7599;1.4469,.6946,-.318;-.0893,-3.0672,.8799;2.0856,.1846,.82;1.9476,1.8691,-.887;3.19,.8223,1.3791;3.0524,2.5262,-.3433;.2934,-3.9402,-.9928;3.6584,1.9916,.7867;-.7601,-.0244,1.0132;-3.5999,2.4499,-.1412;-3.0409,1.6804,-1.627;-.9127,2.3079,-.7516;-1.4462,2.1671,.9134;-3.1912,-2.5544,.0127;-2.3469,-1.8491,1.4016;.0402,.3554,-1.898;.4526,-1.0702,-.9615;-4.1788,-.6369,1.8242;-2.8453,.5038,2.0417;-4.4684,1.0958,1.6798;-5.5939,.5119,-.4755;-4.6862,-.1381,-1.8458;-5.0827,-1.1789,-.4688;-1.6662,-1.5689,-2.0513;-.0488,-2.7203,1.8999;1.7161,-.7274,1.2769;1.4724,2.282,-1.77;3.6778,.4165,2.2565;3.4307,3.4352,-.7938;.7785,-4.4791,-1.7918; Gaussian 16 GINC-CIBELES2-322 PAULAPLA Optimization metconazole_cis CONF63 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:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;3;4;5;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.0621,2.8131,1.4883;-2.3016,-.8724,-1.8303;-1.1349,-2.8299,.0735;-.8977,-3.3834,-1.1502;.8345,-3.7821,.2443;-2.258,-.6444,-.4059;-3.4909,.2587,-.0577;-1.0215,.2308,-.0172;-2.9861,1.6359,-.5355;-1.5204,1.7053,-.0736;-2.3083,-1.9963,.3253;.2327,-.0034,-.8846;-3.7493,.301,1.4631;-4.7841,-.1671,-.7599;1.4469,.6946,-.318;-.0893,-3.0672,.8799;2.0856,.1846,.82;1.9476,1.8691,-.887;3.19,.8223,1.3791;3.0524,2.5262,-.3433;.2934,-3.9402,-.9928;3.6584,1.9916,.7867;-.7601,-.0244,1.0132;-3.5999,2.4499,-.1412;-3.0409,1.6804,-1.627;-.9127,2.3079,-.7516;-1.4462,2.1671,.9134;-3.1912,-2.5544,.0127;-2.3469,-1.8491,1.4016;.0402,.3554,-1.898;.4526,-1.0702,-.9615;-4.1788,-.6369,1.8242;-2.8453,.5038,2.0417;-4.4684,1.0958,1.6798;-5.5939,.5119,-.4755;-4.6862,-.1381,-1.8458;-5.0827,-1.1789,-.4688;-1.6662,-1.5689,-2.0513;-.0488,-2.7203,1.8999;1.7161,-.7274,1.2769;1.4724,2.282,-1.77;3.6778,.4165,2.2565;3.4307,3.4352,-.7938;.7785,-4.4791,-1.7918; Optimization metconazole_cis CONF63 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_cis/water/CONF63/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 1.7713 1.4432 0.9683 1.3638 1.4612 1.3416 1.3242 1.3298 1.3595 1.5675 1.5639 1.5378 1.5427 1.5432 1.5319 1.5577 1.5428 1.0933 1.5384 1.0931 1.0938 1.0918 1.0922 1.0903 1.087 1.5108 1.0921 1.0919 1.093 1.0924 1.0935 1.0944 1.0907 1.0943 1.4011 1.3979 1.0782 1.3925 1.0849 1.3957 1.0844 1.3919 1.0829 1.3892 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 20 108.603 121.7258 109.3875 128.5465 102.7336 102.7624 106.6517 110.9545 109.2361 104.1381 112.0297 113.5523 100.8441 111.4985 113.704 109.6063 112.483 108.5418 105.5172 114.7092 107.0218 112.5619 109.3714 107.4615 105.0133 111.6758 109.2089 113.1441 110.2123 107.5561 105.8604 111.5115 110.229 111.6382 110.8 106.8604 113.1599 107.9857 106.0466 109.8864 110.6702 108.9331 111.8575 109.1823 110.5856 109.745 108.4128 106.9325 111.5822 112.8616 108.985 108.0288 107.4555 107.7183 109.4526 111.9104 111.4343 107.9794 107.6152 108.2952 120.1894 121.5576 118.2408 110.4429 122.7538 126.7983 121.3971 119.5237 119.079 121.3656 119.6305 119.0039 118.7323 120.7288 120.5388 118.7505 120.6441 120.6054 114.6635 121.7601 123.575 119.1872 119.2992 121.5135 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -168.5167 78.6814 -47.2499 174.4497 0.6093 -68.8281 53.0324 169.6696 103.7362 -134.4034 -17.7662 -1.0365 179.7319 -174.3352 6.4332 0.0011 179.585 0.9626 -179.8445 -0.5963 179.8284 -77.1859 166.5408 43.4341 40.2192 -76.0541 160.8392 163.3426 47.0693 -76.0374 90.5397 -33.938 -153.0363 -23.847 -148.3246 92.577 -145.9709 89.5514 -29.547 65.0935 -55.6955 -176.0432 -176.9634 62.2476 -58.1002 -59.3295 179.8815 59.5337 -41.9538 -164.9441 76.2262 75.7138 -47.2766 -166.1062 -163.4385 73.5712 -45.2585 -73.4271 48.4425 168.0685 175.7824 -62.3481 57.2779 52.5767 174.4462 -65.9277 -179.5254 -59.8619 61.5639 -65.6917 53.9717 175.3976 55.7649 175.4284 -63.1458 -2.0237 -123.6258 117.8523 123.789 2.1868 -116.335 -116.8368 121.5611 3.0392 -170.4799 67.8552 -49.5359 68.8512 -52.8137 -170.2049 -51.6279 -173.2928 69.316 27.7388 149.2594 -91.7625 149.7792 -88.7001 30.278 -89.7605 31.7601 150.7382 74.2318 -104.4743 -164.4278 16.8661 -47.9644 133.3295 -178.6987 1.426 0.0498 -179.8254 178.6221 -1.4577 -0.1084 179.8118 0.0997 -179.757 179.9754 0.1188 0.0154 179.9865 -179.9052 0.0659 179.9743 -0.1975 -0.1687 179.6594 179.969 0.141 -0.0021 -179.8301 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00148 0.00259 0.00281 0.00388 0.00413 0.00577 0.00795 0.00874 0.00961 0.01486 0.01627 0.01726 0.01750 0.01990 0.02109 0.02259 0.02365 0.02443 0.02553 0.02650 0.02844 0.02892 0.03734 0.03835 0.03969 0.04102 0.04198 0.04228 0.04350 0.04396 0.04447 0.04526 0.04611 0.04714 0.04845 0.04997 0.05084 0.05152 0.05831 0.05891 0.05918 0.06373 0.06808 0.07041 0.07327 0.07522 0.07988 0.08544 0.08939 0.09408 0.11111 0.11159 0.11256 0.11501 0.11841 0.11872 0.11933 0.12178 0.12474 0.12642 0.13041 0.13985 0.14467 0.14966 0.15023 0.15201 0.15843 0.17139 0.18003 0.18024 0.18406 0.18716 0.19364 0.19663 0.20326 0.20776 0.21510 0.22542 0.22942 0.23771 0.23997 0.24788 0.25227 0.25572 0.26491 0.26617 0.27671 0.28138 0.29543 0.30767 0.31335 0.32123 0.32716 0.32857 0.32940 0.33066 0.33113 0.33227 0.33337 0.33474 0.33524 0.33652 0.33910 0.34214 0.34219 0.34363 0.34412 0.35331 0.35517 0.35812 0.35988 0.36137 0.36747 0.37188 0.37501 0.40500 0.40873 0.41757 0.42714 0.45591 0.46126 0.46431 0.49720 0.50115 0.50145 0.55465 Angle between quadratic step and forces= 72.33 degrees. 1 2 0.00050097 0.00000015 0.00000009 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 3.34732 2.72724 1.82991 2.57729 2.76136 2.53527 2.50244 2.51297 2.56911 2.96208 2.95539 2.90607 2.91522 2.91622 2.89491 2.94354 2.91551 2.06606 2.90716 2.06569 2.06692 2.06320 2.06399 2.06033 2.05414 2.85505 2.06375 2.06346 2.06540 2.06429 2.06634 2.06816 2.06110 2.06799 2.64763 2.64173 2.03741 2.63145 2.05016 2.63750 2.04921 2.63031 2.04629 2.62521 2.04621 2.03883 1.89548 2.12452 1.90917 2.24356 1.79304 1.79354 1.86142 1.93652 1.90653 1.81755 1.95529 1.98186 1.76006 1.94602 1.98451 1.91299 1.96320 1.89441 1.84162 2.00205 1.86788 1.96457 1.90889 1.87556 1.83283 1.94911 1.90605 1.97474 1.92357 1.87721 1.84761 1.94624 1.92386 1.94845 1.93383 1.86507 1.97501 1.88471 1.85086 1.91788 1.93156 1.90124 1.95228 1.90559 1.93008 1.91541 1.89216 1.86632 1.94748 1.96981 1.90215 1.88546 1.87545 1.88004 1.91031 1.95321 1.94489 1.88460 1.87824 1.89011 2.09770 2.12158 2.06369 1.92759 2.14246 2.21305 2.11878 2.08608 2.07832 2.11823 2.08795 2.07701 2.07227 2.10711 2.10380 2.07259 2.10564 2.10496 2.00126 2.12512 2.15679 2.08021 2.08216 2.12081 -2.94117 1.37325 -0.82467 3.04472 0.01063 -1.20128 0.92559 2.96129 1.81054 -2.34578 -0.31008 -0.01809 3.13691 -3.04272 0.11228 0.00002 3.13435 0.01680 -3.13888 -0.01041 3.13860 -1.34715 2.90668 0.75807 0.70196 -1.32740 2.80717 2.85087 0.82151 -1.32710 1.58022 -0.59233 -2.67099 -0.41621 -2.58875 1.61577 -2.54767 1.56297 -0.51569 1.13610 -0.97207 -3.07253 -3.08859 1.08643 -1.01404 -1.03550 3.13952 1.03906 -0.73223 -2.87882 1.33040 1.32145 -0.82513 -2.89910 -2.85254 1.28406 -0.78991 -1.28154 0.84548 2.93335 3.06798 -1.08818 0.99969 0.91764 3.04466 -1.15066 -3.13331 -1.04479 1.07449 -1.14654 0.94198 3.06126 0.97328 3.06180 -1.10210 -0.03532 -2.15768 2.05691 2.16053 0.03817 -2.03043 -2.03919 2.12164 0.05304 -2.97543 1.18430 -0.86456 1.20168 -0.92177 -2.97064 -0.90108 -3.02453 1.20979 0.48413 2.60507 -1.60156 2.61414 -1.54811 0.52845 -1.56662 0.55432 2.63088 1.29559 -1.82342 -2.86981 0.29437 -0.83714 2.32704 -3.11888 0.02489 0.00087 -3.13855 3.11754 -0.02544 -0.00189 3.13831 0.00174 -3.13735 3.14116 0.00207 0.00027 3.14136 -3.13994 0.00115 3.14114 -0.00345 -0.00294 3.13565 3.14105 0.00246 -0.00004 -3.13863 -0.00002 -0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -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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1.92758 2.14244 2.21308 2.11879 2.08605 2.07835 2.11822 2.08795 2.07701 2.07227 2.10713 2.10379 2.07261 2.10565 2.10493 2.00125 2.12512 2.15679 2.08024 2.08215 2.12079 -2.94186 1.37255 -0.82542 3.04489 0.01063 -1.20129 0.92552 2.96133 1.81074 -2.34564 -0.30983 -0.01815 3.13685 -3.04298 0.11202 0.00009 3.13433 0.01690 -3.13878 -0.01052 3.13858 -1.34722 2.90656 0.75796 0.70190 -1.32750 2.80708 2.85087 0.82147 -1.32714 1.58014 -0.59249 -2.67107 -0.41625 -2.58888 1.61573 -2.54773 1.56282 -0.51575 1.13589 -0.97222 -3.07278 -3.08888 1.08619 -1.01438 -1.03574 3.13933 1.03876 -0.73211 -2.87868 1.33052 1.32159 -0.82499 -2.89897 -2.85238 1.28422 -0.78976 -1.28149 0.84554 2.93341 3.06801 -1.08814 0.99972 0.91767 3.04470 -1.15062 -3.13335 -1.04484 1.07446 -1.14660 0.94191 3.06121 0.97326 3.06177 -1.10212 -0.03520 -2.15753 2.05705 2.16070 0.03837 -2.03024 -2.03904 2.12181 0.05321 -2.97545 1.18424 -0.86472 1.20161 -0.92188 -2.97084 -0.90115 -3.02464 1.20958 0.48399 2.60491 -1.60168 2.61399 -1.54828 0.52832 -1.56674 0.55418 2.63078 1.29643 -1.82244 -2.86895 0.29536 -0.83610 2.32821 -3.11871 0.02501 0.00091 -3.13856 3.11737 -0.02566 -0.00193 3.13822 0.00173 -3.13736 3.14120 0.00212 0.00027 3.14133 -3.13989 0.00117 3.14114 -0.00347 -0.00296 3.13562 3.14106 0.00249 0.00000 -3.13857 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.002118 0.000501 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.804570e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 1984.2799085124 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 -0.0565526649 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 8.878068 0.000000 8.499905 2.969438 0.000000 8.993182 2.956103 1.363844 0.000000 7.932010 4.754573 2.194208 2.259286 0.000000 8.314194 1.443193 2.503548 3.147470 4.453303 0.000000 9.059190 2.415824 3.886840 4.602531 5.926957 1.567464 0.000000 6.778289 2.478515 3.064143 3.789624 4.429063 1.563927 2.469892 0.000000 8.381856 2.904598 4.872521 5.471077 6.675365 2.397214 1.542670 2.470373 0.000000 6.855315 3.215742 4.553961 5.238479 5.979836 2.485069 2.444598 1.557652 1.538401 0.000000 8.877212 2.431074 1.461249 2.468053 3.615677 1.537826 2.574906 2.594768 3.793830 3.805474 0.000000 6.073464 2.841118 3.282895 3.573847 3.989405 2.615984 3.823314 1.542820 3.629048 2.578891 3.448476 0.000000 9.162525 3.784164 4.309200 5.341961 6.258534 2.571255 1.543198 3.104395 2.521699 3.049893 2.940869 4.632609 0.000000 10.530147 2.793973 4.593643 5.059742 6.756154 2.595068 1.531921 3.855788 2.556184 3.824815 3.263907 5.021022 2.496350 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4.209104 5.729436 4.480828 6.485169 6.000535 3.505052 3.938715 6.353233 6.330225 4.823562 2.101290 4.848890 6.041183 6.057856 7.060304 0.000000 1.771325 7.111424 6.836022 7.307500 6.450104 6.585893 7.404613 5.064393 6.784120 5.257507 7.191440 4.302185 7.628205 8.850297 2.791636 6.296448 2.395819 2.396474 1.391902 1.389201 7.048060 0.000000 6.494184 3.343862 2.982364 3.997772 4.153801 2.154593 2.946988 1.093313 3.179760 2.179760 2.599690 2.141942 3.040414 4.399720 2.675731 3.118707 2.859854 3.811579 4.056349 4.783409 4.524069 4.861898 0.000000 8.821386 3.946760 5.830887 6.507530 7.658414 3.383144 2.195549 3.404133 1.093117 2.209867 4.653454 4.610900 2.685873 2.938434 5.346256 6.618617 6.195210 5.627469 7.145866 6.655848 7.531080 7.331679 3.939539 0.000000 8.754807 2.665421 5.183346 5.519253 6.954097 2.740137 2.164823 2.961531 1.093767 2.173871 4.226814 3.755330 3.457376 2.684042 4.777599 6.126665 5.874197 5.046617 6.971175 6.284273 6.565861 7.127627 3.883244 1.764234 0.000000 6.400816 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3.926083 3.926522 4.726492 2.916788 3.983110 2.163373 3.557363 2.754264 3.998657 1.092089 5.065656 4.984268 2.142445 4.409969 3.405879 2.636547 4.569271 4.025231 4.397246 4.793252 3.043023 4.552364 3.364857 2.456470 3.659985 4.749735 4.630957 0.000000 6.506055 2.894785 2.586106 2.685090 2.992358 2.799529 4.258447 2.181123 4.396538 3.519163 3.183723 1.091938 5.041367 5.317869 2.125344 2.769877 2.722993 3.298550 4.068569 4.480545 2.874549 4.765232 2.542382 5.430228 4.495922 3.649603 4.195340 4.053287 3.745413 1.754880 0.000000 9.869563 4.115230 4.139963 5.211131 6.125448 2.943308 2.194734 3.756578 3.486620 4.019314 2.755548 5.215357 1.092963 2.695324 6.165175 4.849930 6.397300 7.152873 7.525058 8.184964 6.232791 8.331023 3.566560 3.704947 4.309948 5.096461 4.019828 2.816632 2.236883 5.713099 5.421938 0.000000 8.256184 4.145194 4.232404 5.393718 5.927957 2.766664 2.210112 2.764016 2.818465 2.770120 3.079741 4.277217 1.092375 3.472540 4.901709 4.658081 5.089973 5.780415 6.079892 6.675408 6.229696 6.788631 2.384302 3.020254 3.857758 3.846053 2.448865 3.686353 2.488837 4.885635 4.729986 1.768299 0.000000 9.685802 4.570549 5.394785 6.389228 7.346801 3.502055 2.162181 3.938126 2.719614 3.483757 4.007678 5.466663 1.093461 2.765287 6.256350 6.094853 6.672636 6.953503 7.669171 7.918416 7.428260 8.224582 3.930758 2.429757 3.648880 4.474765 3.296727 4.211216 3.640138 5.803114 5.990332 1.762728 1.765215 0.000000 11.077103 3.819879 5.599267 6.138664 7.764116 3.531322 2.158991 4.603897 2.840340 4.263753 4.210399 5.863634 2.684231 1.094425 7.044919 6.704322 7.794895 7.673732 8.982955 8.878876 7.399305 9.454492 5.086276 2.800700 3.034693 5.021523 4.676772 3.926009 4.431818 5.813079 6.268971 2.934458 3.727138 2.500590 0.000000 10.717026 2.495136 4.851881 5.036684 6.937247 2.868016 2.187090 4.112119 2.784614 4.069553 3.717627 5.013693 3.466901 1.090688 6.375106 6.094269 7.284748 6.996826 8.564867 8.321200 6.322964 9.005399 4.858135 3.283878 2.462061 4.628106 4.839898 3.395198 4.352636 4.752420 5.296997 3.738340 4.349015 3.741618 1.767565 0.000000 11.076268 3.111677 4.313364 4.778980 6.503773 2.875561 2.183942 4.322570 3.510464 4.600590 2.999368 5.459694 2.774996 1.094334 6.794732 5.506270 7.409799 7.674067 8.709665 8.940057 6.066499 9.382708 4.713269 3.933804 3.699465 5.443061 5.131344 2.387832 3.381211 5.535492 5.558300 2.523676 3.760431 3.188796 1.766413 1.771024 0.000000 8.774944 0.968348 2.527260 2.166758 4.052363 1.977914 3.262561 2.791377 3.782923 3.827895 2.498681 2.723457 4.493041 3.654373 4.221193 3.650090 5.039289 5.121986 6.408410 6.477019 3.253220 7.005814 3.549325 4.851697 3.553519 4.157647 4.774444 2.749035 3.530537 2.576477 2.434247 4.711835 4.737016 5.373464 4.715968 3.348129 3.785424 0.000000 7.543759 4.733326 2.127785 3.234733 2.156015 3.808787 4.955282 3.651049 5.790997 5.064198 2.847602 3.900508 4.797223 6.001369 4.337832 1.078151 3.762953 5.728454 4.828152 6.494204 3.157968 6.097829 2.925684 6.596035 6.384155 5.749697 5.178081 3.669277 2.507704 4.887894 3.340843 4.626332 4.270294 5.843297 6.843827 6.496386 5.772979 4.421906 0.000000 4.876001 5.081131 3.741288 4.447168 3.342877 4.316508 5.465024 3.176057 5.566056 4.268085 4.325646 2.719745 5.564445 6.834851 2.153619 2.981942 1.084900 3.387973 2.141158 3.872563 4.183028 3.377208 2.587451 6.353431 6.071161 4.498690 4.302355 5.386778 4.216805 3.749795 2.593118 5.920876 4.786077 6.460169 7.618586 7.147557 7.033874 4.819193 2.733927 0.000000 4.876946 4.919043 6.027318 6.172381 6.421710 4.933585 5.626760 3.674173 4.671178 3.488114 6.081765 2.746647 6.453206 6.794328 2.151540 6.170517 3.388712 1.084396 3.872685 2.142802 6.380432 3.376322 4.248534 5.330053 4.555463 2.593535 3.966363 6.951115 6.458505 2.403998 3.596002 7.305766 6.027714 6.971419 7.398788 6.617482 7.526020 4.975844 6.387871 4.289490 0.000000 2.872282 7.356440 6.202219 6.854228 5.455422 6.591525 7.534690 5.223818 7.327416 5.840535 6.736807 4.681064 7.470310 9.002448 3.417963 5.312514 2.156992 3.871163 1.082852 3.406036 6.402566 2.154453 4.629790 7.927752 7.862608 5.805097 5.578924 7.813067 6.493135 5.522287 4.792461 7.938668 6.527196 8.194792 9.666346 9.332378 9.312371 7.145419 4.884056 2.473156 4.955511 0.000000 2.873412 7.244993 7.800642 8.084323 7.740074 7.011101 7.651265 5.540259 6.669386 5.293847 7.980632 4.696856 8.152943 8.970092 3.416665 7.581181 3.870488 2.158952 3.406872 1.082808 8.017450 2.152681 5.726921 7.129279 6.756921 4.487559 5.320460 8.965279 8.131740 4.711689 5.403393 9.018931 7.484752 8.601589 9.491676 8.930861 9.688937 7.252649 7.566601 4.955361 2.473464 4.298669 0.000000 9.071074 4.743054 3.140060 2.102777 2.152823 5.083866 6.609195 5.345269 7.289963 6.817884 4.491638 4.599170 7.344730 7.113387 5.420847 3.143882 5.502692 6.518098 6.631355 7.506183 1.078900 7.537354 5.484446 8.360997 7.249385 7.071407 7.512591 4.766446 5.184855 4.891715 3.523634 7.239600 7.256494 8.406004 8.200621 6.979218 6.855306 3.809575 4.172030 4.936731 6.796668 6.982948 8.406390 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:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;3;4;5;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.0314,-.3694,.5069;2.6205,-.2561,-1.4814;2.1319,1.9962,.3911;2.3518,2.6095,-.8071;.7672,3.7142,.3648;2.2603,-.4557,-.0981;2.9108,-1.8115,.3442;.7232,-.7034,.0495;1.9423,-2.8229,-.3031;.5381,-2.2467,-.0522;2.7745,.7299,.7355;-.1539,.0657,-.9602;2.884,-1.9777,1.8782;4.3533,-1.9894,-.14;-1.6225,-.0343,-.6201;1.1795,2.6603,1.0632;-2.1476,.6932,.456;-2.4856,-.8645,-1.3413;-3.4916,.5992,.8082;-3.8358,-.9754,-1.0058;1.5097,3.6309,-.771;-4.3199,-.2402,.0689;.4399,-.3694,1.0512;2.0741,-3.8275,.1072;2.1426,-2.8762,-1.377;-.1558,-2.5149,-.8513;.1183,-2.6387,.8768;3.8487,.8471,.5903;2.5768,.5702,1.7924;.0206,-.3313,-1.9625;.1236,1.1216,-.9836;3.6141,-1.3268,2.3659;1.9029,-1.7689,2.3106;3.1454,-3.0095,2.1288;4.7347,-2.9576,.1989;4.4237,-1.9619,-1.2281;5.01,-1.2141,.2664;2.3915,.6507,-1.7324;.834,2.3564,2.0383;-1.497,1.346,1.0282;-2.1037,-1.4354,-2.1804;-3.8868,1.1693,1.6396;-4.494,-1.6219,-1.5726;1.4367,4.3357,-1.5846; 0.3985405 0.1515240 0.1225796 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= 1.54D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 9.97D-07 NBFU= 621 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 639 638 638 639 639 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1361.07130886388 -1361.07130886 1 1.355969980281e+03 -7.155740500429e+03 2.454469116403e+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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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= 2.36D+02 7.16D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 4.56D-14 1.00D-09 XBig12= 3.75D+01 1.02D+00. 132 vectors produced by pass 2 Test12= 4.56D-14 1.00D-09 XBig12= 2.72D-01 3.65D-02. 132 vectors produced by pass 3 Test12= 4.56D-14 1.00D-09 XBig12= 1.13D-03 2.54D-03. 132 vectors produced by pass 4 Test12= 4.56D-14 1.00D-09 XBig12= 3.41D-06 2.53D-04. 117 vectors produced by pass 5 Test12= 4.56D-14 1.00D-09 XBig12= 7.21D-09 1.07D-05. 37 vectors produced by pass 6 Test12= 4.56D-14 1.00D-09 XBig12= 1.13D-11 3.25D-07. 3 vectors produced by pass 7 Test12= 4.56D-14 1.00D-09 XBig12= 1.23D-14 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 817 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 329.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 368.515 -8.029 312.765 -21.488 17.734 307.120 372.977 -6.601 317.869 -26.619 22.280 326.135 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT131506.900S 2021-07-26T18:24:53.000 -101.55649 -19.12314 -14.40872 -14.35009 -14.31771 -10.24442 -10.23712 -10.23269 -10.22835 -10.21483 -10.18595 -10.18527 -10.18500 -10.17922 -10.17907 -10.17886 -10.17027 -10.16635 -10.15428 -10.15278 -10.15066 -10.14753 -9.47105 -7.23541 -7.22601 -7.22570 -1.09215 -1.02787 -0.91477 -0.89377 -0.85807 -0.84698 -0.83710 -0.78483 -0.75857 -0.74995 -0.74375 -0.69840 -0.67984 -0.66435 -0.63737 -0.63340 -0.62210 -0.60556 -0.58923 -0.56322 -0.53951 -0.53265 -0.51491 -0.50847 -0.48524 -0.47486 -0.47166 -0.46279 -0.46029 -0.45278 -0.43829 -0.43465 -0.43109 -0.42281 -0.41463 -0.41393 -0.40483 -0.39455 -0.38201 -0.38011 -0.37555 -0.37089 -0.36136 -0.35295 -0.35170 -0.34527 -0.34034 -0.32643 -0.32227 -0.32009 -0.31763 -0.31385 -0.30755 -0.30054 -0.29857 -0.28125 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2.35242 2.36179 2.36970 2.38468 2.40583 2.41182 2.42339 2.42875 2.43258 2.45137 2.45585 2.47326 2.47803 2.49066 2.49386 2.52282 2.53021 2.53687 2.54740 2.55236 2.56630 2.57010 2.57858 2.59193 2.59604 2.59814 2.61151 2.62532 2.63383 2.64316 2.64456 2.65395 2.67064 2.67386 2.68128 2.68735 2.69400 2.70646 2.70919 2.72148 2.73114 2.74696 2.75812 2.76433 2.77355 2.77753 2.78438 2.79214 2.80078 2.81104 2.82911 2.83475 2.84373 2.85066 2.85987 2.86238 2.87234 2.88070 2.89357 2.90925 2.92370 2.93115 2.93902 2.94583 2.94954 2.96463 2.99455 3.00922 3.02306 3.03756 3.04205 3.07216 3.07449 3.09223 3.10924 3.12342 3.14278 3.14962 3.15462 3.17318 3.17943 3.19705 3.21042 3.23056 3.24558 3.26674 3.27878 3.28418 3.31395 3.35733 3.36797 3.38435 3.42091 3.47066 3.50677 3.52423 3.54829 3.57437 3.61060 3.67918 3.68455 3.69096 3.70699 3.71484 3.80072 3.81210 3.81321 3.81597 3.84371 3.86158 3.86595 3.87692 3.89940 3.91319 3.94243 3.97185 4.00232 4.03991 4.06700 4.12715 4.14026 4.15836 4.16790 4.20256 4.26243 4.30656 4.35687 4.37441 4.40168 4.42665 4.47146 4.66430 4.81195 4.84388 5.08488 5.21822 5.42948 5.47733 5.70171 9.77564 23.57182 23.77883 23.82255 23.86690 23.91465 23.92654 23.94145 23.94979 23.96608 23.97514 23.98677 23.99329 24.00863 24.01976 24.07736 24.09860 24.17757 25.83121 26.11080 26.57281 35.49736 35.53239 35.67484 50.00910 215.76732 1-A. Mulliken charges: 1 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 Cl O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.352571 -0.332507 0.214391 -0.241942 -0.172537 0.332399 0.584642 0.137523 -0.708878 -0.468022 -0.552035 -0.507760 -0.695214 -0.479958 0.528026 -0.322693 -0.716468 -0.345779 -0.411442 -0.673435 0.022714 0.472276 0.185456 0.163992 0.166610 0.161769 0.175304 0.223300 0.211741 0.164935 0.159847 0.159246 0.171986 0.162724 0.156273 0.161607 0.157264 0.304334 0.215072 0.182990 0.159555 0.177781 0.180807 0.181535 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl O N N N C C C C C C C C C C C C C C C C C 0.352571 -0.028174 0.214391 -0.241942 -0.172537 0.332399 0.584642 0.322979 -0.378275 -0.130948 -0.116993 -0.182978 -0.201258 -0.004814 0.528026 -0.107621 -0.533478 -0.186225 -0.233661 -0.492628 0.204249 0.472276 -0.00000 1.30221041e+00 -8.46846135e-01 1.34674113e+00 3.68514685e+02 -8.02852540e+00 3.12765496e+02 -2.14881515e+01 1.77336513e+01 3.07119844e+02 -3.9978 0.0012 0.0014 0.0016 2.6062 11.5734 32.7534 45.7347 49.9169 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.7089 45.7154 49.8351 62.3507 75.3997 85.8065 95.7666 134.0487 157.4276 179.3851 206.3737 226.6777 251.3565 261.4720 280.9132 297.4564 318.4724 323.6195 337.1954 348.1711 376.1869 393.0000 404.0282 409.8674 421.7956 429.9222 450.9832 487.7791 532.7308 552.5047 580.1309 644.6299 645.9988 657.3619 677.5003 692.7148 721.1103 730.1792 776.5695 781.5511 820.3165 837.5533 854.8318 866.1768 887.6881 893.8617 907.5026 914.1082 930.6062 940.0403 952.2653 966.6743 969.2073 988.8567 991.8405 1011.9624 1015.7108 1025.4430 1030.0350 1047.0705 1081.0400 1091.7526 1101.3386 1108.1487 1127.0381 1136.3589 1150.6778 1190.8795 1204.6713 1209.0856 1225.0998 1226.2490 1235.7202 1240.0216 1268.1765 1276.2925 1288.4865 1308.7484 1320.1922 1332.1543 1333.1750 1334.6247 1344.6468 1355.6121 1359.9259 1380.5755 1381.5231 1403.5625 1412.6105 1421.1345 1432.2591 1474.8731 1478.3401 1478.8203 1482.8488 1486.7017 1490.7172 1494.2053 1498.0171 1506.4317 1515.7803 1535.7984 1611.2296 1626.9780 3022.5294 3029.2723 3036.1746 3041.4674 3052.4853 3058.2971 3071.4779 3077.7195 3088.1372 3089.4701 3093.4233 3099.6723 3101.2424 3108.8314 3162.0531 3175.1939 3176.9086 3198.9976 3200.3717 3261.1182 3271.7823 3715.6750 6.3393 3.8745 4.2794 5.2959 4.1113 5.7636 4.3510 5.2841 4.9214 2.8281 4.6432 1.6621 1.6800 2.9303 4.1131 1.8285 2.6008 3.1469 2.7357 2.0590 2.7247 1.6251 2.3628 4.7933 2.9326 2.4459 2.3023 3.4075 2.7237 2.7180 3.2012 5.4949 4.6595 5.1507 3.3705 4.0176 3.8588 3.9389 3.1682 1.9582 2.6678 1.2558 2.0976 2.8127 1.4800 1.8892 1.8765 1.4135 7.1777 2.1743 2.1916 1.3718 1.4336 1.3738 2.2755 1.9803 1.7822 4.3490 3.3500 2.5674 2.2037 2.8610 2.5329 1.8688 1.6524 1.9254 1.5330 1.8355 1.2223 1.6025 2.1056 2.8771 2.3131 2.0491 1.5291 2.0419 2.6136 1.3676 2.5807 2.0500 1.4163 1.6432 1.6358 1.3805 1.3573 1.4610 1.9120 1.2625 1.4270 1.2113 2.4862 1.1585 1.0734 1.0918 1.1850 1.5872 1.2997 1.0912 1.0923 1.0799 2.2826 3.2394 6.4911 5.7232 1.0373 1.0388 1.0570 1.0769 1.0694 1.0614 1.1018 1.1017 1.0986 1.1030 1.0691 1.1030 1.1016 1.0998 1.1035 1.0898 1.0887 1.0943 1.0950 1.0964 1.0994 1.0675 0.0040 0.0048 0.0063 0.0121 0.0138 0.0250 0.0235 0.0559 0.0719 0.0536 0.1165 0.0503 0.0625 0.1180 0.1912 0.0953 0.1554 0.1942 0.1833 0.1471 0.2272 0.1479 0.2272 0.4744 0.3074 0.2664 0.2759 0.4777 0.4554 0.4889 0.6348 1.3453 1.1457 1.3114 0.9115 1.1359 1.1822 1.2373 1.1257 0.7047 1.0577 0.5191 0.9031 1.2433 0.6871 0.8894 0.9105 0.6959 3.6624 1.1320 1.1709 0.7553 0.7934 0.7915 1.3189 1.1949 1.0833 2.6944 2.0941 1.6584 1.5174 2.0092 1.8101 1.3521 1.2366 1.4649 1.1959 1.5337 1.0452 1.3803 1.8619 2.5490 2.0811 1.8564 1.4489 1.9597 2.5565 1.3802 2.6501 2.1435 1.4831 1.7245 1.7426 1.4947 1.4790 1.6407 2.1501 1.4654 1.6777 1.4413 3.0049 1.4847 1.3822 1.4068 1.5351 2.0669 1.7017 1.4354 1.4441 1.4439 3.0900 4.5018 9.9285 8.9258 5.5835 5.6164 5.7409 5.8694 5.8706 5.8492 6.1244 6.1484 6.1729 6.2029 6.0276 6.2437 6.2424 6.2625 6.5005 6.4737 6.4737 6.5982 6.6078 6.8698 6.9338 8.6837 0.9675 0.4146 0.2662 1.2187 4.7273 2.8681 7.1977 0.1337 0.4763 0.7501 2.0107 3.1035 2.1598 4.4507 4.6628 3.6039 27.0864 4.1024 74.5660 23.5000 3.7060 108.0488 6.9608 7.1008 0.0822 4.2404 9.4785 6.4166 11.3227 42.8397 6.4667 0.5464 2.0209 14.4171 95.9615 6.9777 0.7275 18.1423 12.7837 26.9921 32.8847 0.0424 32.9147 38.1662 22.7440 7.4895 12.4395 11.4354 10.2603 20.7235 30.2260 1.1762 2.0758 0.1693 13.2282 27.8279 4.7012 51.6422 31.1762 27.7409 18.1409 61.3826 25.5377 16.2413 20.2638 101.3797 6.6506 30.9538 7.6501 26.1780 20.6236 6.2481 28.2095 19.6792 0.6115 18.7100 53.6508 13.2788 1.1275 4.4253 1.5667 2.5227 15.2616 30.1864 40.8529 1.9221 41.8408 5.2305 22.0669 6.9461 6.2568 12.8737 0.7833 5.0717 9.3446 7.5480 3.2030 16.7640 3.1852 22.7271 122.2911 103.2095 2.6416 1.4817 39.8335 53.2390 72.7923 33.9555 26.2884 48.6452 30.8966 41.8752 54.3584 109.6757 24.9893 36.7177 65.8696 58.7472 4.3109 11.3029 7.8569 4.8261 0.7118 1.0862 5.4563 253.8834 -0.05 0.20 -0.10 -0.01 -0.02 -0.03 -0.04 -0.02 -0.01 -0.15 0.01 -0.02 -0.15 -0.10 0.08 0.05 -0.01 -0.01 0.10 0.01 -0.03 0.06 -0.05 0.06 0.09 -0.02 0.05 0.09 -0.05 0.13 0.05 0.02 -0.05 0.01 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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 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_cis/water/CONF63/ #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_cis CONF63 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 1984.2799085124 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 -0.0565526649 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.878068 0.000000 8.499905 2.969438 0.000000 8.993182 2.956103 1.363844 0.000000 7.932010 4.754573 2.194208 2.259286 0.000000 8.314194 1.443193 2.503548 3.147470 4.453303 0.000000 9.059190 2.415824 3.886840 4.602531 5.926957 1.567464 0.000000 6.778289 2.478515 3.064143 3.789624 4.429063 1.563927 2.469892 0.000000 8.381856 2.904598 4.872521 5.471077 6.675365 2.397214 1.542670 2.470373 0.000000 6.855315 3.215742 4.553961 5.238479 5.979836 2.485069 2.444598 1.557652 1.538401 0.000000 8.877212 2.431074 1.461249 2.468053 3.615677 1.537826 2.574906 2.594768 3.793830 3.805474 0.000000 6.073464 2.841118 3.282895 3.573847 3.989405 2.615984 3.823314 1.542820 3.629048 2.578891 3.448476 0.000000 9.162525 3.784164 4.309200 5.341961 6.258534 2.571255 1.543198 3.104395 2.521699 3.049893 2.940869 4.632609 0.000000 10.530147 2.793973 4.593643 5.059742 6.756154 2.595068 1.531921 3.855788 2.556184 3.824815 3.263907 5.021022 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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:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;3;4;5;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.0314,-.3694,.5069;2.6205,-.2561,-1.4814;2.1319,1.9962,.3911;2.3518,2.6095,-.8071;.7672,3.7142,.3648;2.2603,-.4557,-.0981;2.9108,-1.8115,.3442;.7232,-.7034,.0495;1.9423,-2.8229,-.3031;.5381,-2.2467,-.0522;2.7745,.7299,.7355;-.1539,.0657,-.9602;2.884,-1.9777,1.8782;4.3533,-1.9894,-.14;-1.6225,-.0343,-.6201;1.1795,2.6603,1.0632;-2.1476,.6932,.456;-2.4856,-.8645,-1.3413;-3.4916,.5992,.8082;-3.8358,-.9754,-1.0058;1.5097,3.6309,-.771;-4.3199,-.2402,.0689;.4399,-.3694,1.0512;2.0741,-3.8275,.1072;2.1426,-2.8762,-1.377;-.1558,-2.5149,-.8513;.1183,-2.6387,.8768;3.8487,.8471,.5903;2.5768,.5702,1.7924;.0206,-.3313,-1.9625;.1236,1.1216,-.9836;3.6141,-1.3268,2.3659;1.9029,-1.7689,2.3106;3.1454,-3.0095,2.1288;4.7347,-2.9576,.1989;4.4237,-1.9619,-1.2281;5.01,-1.2141,.2664;2.3915,.6507,-1.7324;.834,2.3564,2.0383;-1.497,1.346,1.0282;-2.1037,-1.4354,-2.1804;-3.8868,1.1693,1.6396;-4.494,-1.6219,-1.5726;1.4367,4.3357,-1.5846; 0.3985405 0.1515240 0.1225796 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= 1.54D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 9.97D-07 NBFU= 621 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= 640 639 640 640 640 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1361.07130886401 -1361.07130886 1 1.355969978949e+03 -7.155740499765e+03 2.454469117071e+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. 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1.47738 1.47910 1.49103 1.50479 1.51436 1.51765 1.52911 1.53231 1.54132 1.55295 1.55586 1.57057 1.57356 1.57830 1.59010 1.60821 1.61035 1.61765 1.62177 1.62643 1.63829 1.64192 1.64261 1.65582 1.66449 1.67011 1.67586 1.68303 1.68888 1.69269 1.70219 1.70449 1.71157 1.71609 1.73018 1.74588 1.74745 1.75321 1.76239 1.77236 1.78036 1.78384 1.78689 1.78986 1.80255 1.81239 1.81991 1.83282 1.83766 1.84156 1.84942 1.85359 1.85628 1.87201 1.88277 1.90512 1.90561 1.91248 1.91710 1.92642 1.93572 1.94502 1.95242 1.96101 1.96585 1.97343 1.98052 1.98779 1.99690 2.00156 2.02698 2.04241 2.05334 2.05712 2.06846 2.07654 2.08094 2.08885 2.11869 2.12159 2.13524 2.14084 2.15415 2.16234 2.17341 2.19706 2.20397 2.20877 2.22274 2.22445 2.23744 2.25746 2.27410 2.27796 2.28377 2.29336 2.30756 2.31080 2.32787 2.34672 2.35242 2.36179 2.36970 2.38468 2.40583 2.41182 2.42339 2.42875 2.43258 2.45137 2.45585 2.47326 2.47803 2.49066 2.49386 2.52282 2.53021 2.53687 2.54740 2.55236 2.56630 2.57010 2.57858 2.59193 2.59604 2.59814 2.61151 2.62532 2.63383 2.64316 2.64456 2.65395 2.67064 2.67386 2.68128 2.68735 2.69400 2.70646 2.70919 2.72148 2.73114 2.74696 2.75812 2.76433 2.77355 2.77753 2.78438 2.79214 2.80078 2.81104 2.82911 2.83475 2.84373 2.85066 2.85987 2.86238 2.87234 2.88070 2.89357 2.90925 2.92370 2.93115 2.93902 2.94583 2.94954 2.96463 2.99455 3.00922 3.02306 3.03756 3.04205 3.07216 3.07449 3.09223 3.10924 3.12342 3.14278 3.14962 3.15462 3.17318 3.17943 3.19705 3.21042 3.23056 3.24558 3.26674 3.27878 3.28418 3.31395 3.35733 3.36797 3.38435 3.42091 3.47066 3.50677 3.52423 3.54829 3.57437 3.61060 3.67918 3.68455 3.69096 3.70699 3.71484 3.80072 3.81210 3.81321 3.81597 3.84371 3.86158 3.86595 3.87692 3.89940 3.91319 3.94243 3.97185 4.00232 4.03991 4.06700 4.12715 4.14026 4.15836 4.16790 4.20256 4.26243 4.30656 4.35687 4.37441 4.40168 4.42665 4.47146 4.66430 4.81195 4.84388 5.08488 5.21822 5.42948 5.47733 5.70171 9.77564 23.57182 23.77883 23.82255 23.86690 23.91465 23.92654 23.94145 23.94979 23.96608 23.97514 23.98677 23.99329 24.00863 24.01976 24.07736 24.09860 24.17757 25.83121 26.11080 26.57281 35.49736 35.53239 35.67484 50.00910 215.76732 1-A. Mulliken charges: 1 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 Cl O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.352571 -0.332507 0.214390 -0.241942 -0.172536 0.332399 0.584642 0.137523 -0.708878 -0.468022 -0.552035 -0.507760 -0.695214 -0.479958 0.528026 -0.322693 -0.716468 -0.345779 -0.411442 -0.673435 0.022714 0.472276 0.185456 0.163992 0.166610 0.161769 0.175304 0.223301 0.211741 0.164935 0.159847 0.159246 0.171986 0.162724 0.156273 0.161607 0.157264 0.304334 0.215072 0.182990 0.159555 0.177781 0.180807 0.181535 -0.00000 3.3099 -2.1525 3.4231 5.2255 -164.1133 -150.8822 -133.6446 0.5599 14.3833 1.0953 -14.5666 -1.3355 15.9021 0.5599 14.3833 1.0953 112.8312 -60.9680 7.4786 2.5122 -3.8921 26.4435 -7.8007 13.6802 -21.1292 -18.5743 -8804.5266 -3192.7329 -821.7900 -1.0051 165.4046 5.5871 -136.0444 2.4774 24.2731 -1845.4497 -1480.6090 -582.7519 63.6158 3.8683 35.0247 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-322 PAULAPLA 2021-07-26T00:00:00.000 0 Wavefunction metconazole_cis CONF63 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1361.0713089 RMSD=3.974e-09 Dipole=-1.7118813,0.0943133,1.1345381 Quadrupole=-6.3454479,-1.601415,7.9468629,-1.9491702,-11.9173678,-6.7381253 PG=C01 [X(C17H22Cl1N3O1)] 0 5.0620666247 2.8130873026 1.4883279778 0 -2.3016034455 -0.8724018106 -1.8303493264 0 -1.1349417266 -2.8299308582 0.073473045 0 -0.8977091641 -3.3833930682 -1.1502383043 0 0.8344917584 -3.7821307842 0.2443441174 0 -2.2580051221 -0.644379178 -0.4059504446 0 -3.4909349662 0.2586961308 -0.0576924465 0 -1.0215324321 0.2307690467 -0.0172120316 0 -2.9861437409 1.6358965379 -0.5355383151 0 -1.5203702739 1.7053056961 -0.0736211502 0 -2.3083150519 -1.9962620556 0.3253439396 0 0.2326609674 -0.0034362921 -0.8846458076 0 -3.7493384667 0.3010432123 1.4631276679 0 -4.784140268 -0.1671442226 -0.7598772589 0 1.4468573384 0.6945527152 -0.3179614821 0 -0.0893207306 -3.0672408456 0.8798649458 0 2.085590538 0.1845639461 0.8199824194 0 1.9475967198 1.8691394757 -0.8870450255 0 3.1900215691 0.8223138929 1.3790700352 0 3.0524381279 2.5261661553 -0.3433247366 0 0.2934147591 -3.9401974445 -0.9928018823 0 3.6583670289 1.9915542937 0.7866836777 0 -0.7600608034 -0.0244372614 1.0132422648 0 -3.5999022818 2.4499497808 -0.1411738485 0 -3.040902528 1.6803549771 -1.6270289202 0 -0.9126977768 2.3078617646 -0.7516244045 0 -1.4462067653 2.1671017612 0.9133866885 0 -3.1912037819 -2.5543804639 0.0127429364 0 -2.3468969653 -1.8490817081 1.4016467121 0 0.0402325711 0.3554191316 -1.8979826223 0 0.4526073125 -1.0702311107 -0.9614620328 0 -4.1787618848 -0.6369174687 1.8242284217 0 -2.8452524963 0.5038391194 2.0417350887 0 -4.4683679694 1.0958471831 1.6797854654 0 -5.5939327653 0.511904341 -0.4754555765 0 -4.6862021134 -0.1381286707 -1.845771949 0 -5.0827489555 -1.1789125185 -0.468801747 0 -1.6661595472 -1.568887853 -2.0512913269 0 -0.0487750855 -2.7202879757 1.899859768 0 1.7160703522 -0.7273933974 1.2769262493 0 1.4723896708 2.282010588 -1.7700116853 0 3.6778242876 0.4164717071 2.2565148647 0 3.4307362045 3.4352433275 -0.7938161938 0 0.7784564502 -4.4791044793 -1.7917635432 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:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;3;4;5;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.0621,2.8131,1.4883;-2.3016,-.8724,-1.8303;-1.1349,-2.8299,.0735;-.8977,-3.3834,-1.1502;.8345,-3.7821,.2443;-2.258,-.6444,-.4059;-3.4909,.2587,-.0577;-1.0215,.2308,-.0172;-2.9861,1.6359,-.5355;-1.5204,1.7053,-.0736;-2.3083,-1.9963,.3253;.2327,-.0034,-.8846;-3.7493,.301,1.4631;-4.7841,-.1671,-.7599;1.4469,.6946,-.318;-.0893,-3.0672,.8799;2.0856,.1846,.82;1.9476,1.8691,-.887;3.19,.8223,1.3791;3.0524,2.5262,-.3433;.2934,-3.9402,-.9928;3.6584,1.9916,.7867;-.7601,-.0244,1.0132;-3.5999,2.4499,-.1412;-3.0409,1.6804,-1.627;-.9127,2.3079,-.7516;-1.4462,2.1671,.9134;-3.1912,-2.5544,.0127;-2.3469,-1.8491,1.4016;.0402,.3554,-1.898;.4526,-1.0702,-.9615;-4.1788,-.6369,1.8242;-2.8453,.5038,2.0417;-4.4684,1.0958,1.6798;-5.5939,.5119,-.4755;-4.6862,-.1381,-1.8458;-5.0827,-1.1789,-.4688;-1.6662,-1.5689,-2.0513;-.0488,-2.7203,1.8999;1.7161,-.7274,1.2769;1.4724,2.282,-1.77;3.6778,.4165,2.2565;3.4307,3.4352,-.7938;.7785,-4.4791,-1.7918; oldchk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_cis/water/CONF63/ #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_cis CONF63 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 1984.2799085124 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 -0.0565526649 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.878068 0.000000 8.499905 2.969438 0.000000 8.993182 2.956103 1.363844 0.000000 7.932010 4.754573 2.194208 2.259286 0.000000 8.314194 1.443193 2.503548 3.147470 4.453303 0.000000 9.059190 2.415824 3.886840 4.602531 5.926957 1.567464 0.000000 6.778289 2.478515 3.064143 3.789624 4.429063 1.563927 2.469892 0.000000 8.381856 2.904598 4.872521 5.471077 6.675365 2.397214 1.542670 2.470373 0.000000 6.855315 3.215742 4.553961 5.238479 5.979836 2.485069 2.444598 1.557652 1.538401 0.000000 8.877212 2.431074 1.461249 2.468053 3.615677 1.537826 2.574906 2.594768 3.793830 3.805474 0.000000 6.073464 2.841118 3.282895 3.573847 3.989405 2.615984 3.823314 1.542820 3.629048 2.578891 3.448476 0.000000 9.162525 3.784164 4.309200 5.341961 6.258534 2.571255 1.543198 3.104395 2.521699 3.049893 2.940869 4.632609 0.000000 10.530147 2.793973 4.593643 5.059742 6.756154 2.595068 1.531921 3.855788 2.556184 3.824815 3.263907 5.021022 2.496350 0.000000 4.562961 4.335161 4.386444 4.776957 4.553227 3.940366 4.963819 2.529524 4.537066 3.144163 4.664295 1.510825 5.507048 6.305802 0.000000 7.841255 4.129985 1.341606 2.207887 1.329806 3.496680 4.848902 3.542688 5.702144 5.072893 2.525554 3.550221 5.008120 5.756791 4.236239 0.000000 4.026814 5.233441 4.473956 5.050957 4.198961 4.588778 5.645657 3.218267 5.446677 4.014242 4.930221 2.524767 5.871422 7.057822 1.401066 3.912552 0.000000 4.029064 5.144081 5.701395 5.979476 5.869915 4.923039 5.732275 3.500942 4.951743 3.565851 5.875713 2.539203 6.359034 7.034124 1.397945 5.624843 2.402245 0.000000 2.734898 6.582582 5.809370 6.387090 5.295001 5.917642 6.856904 4.476239 6.517105 5.007772 6.267888 3.814742 6.959419 8.315130 2.436157 5.111940 1.392506 2.788322 0.000000 2.734206 6.513622 6.811435 7.153857 6.712619 6.185231 6.930998 4.687476 6.106881 4.653722 7.045364 3.826625 7.380962 8.296951 2.435845 6.530930 2.787683 1.395704 2.426661 0.000000 8.631506 4.104507 2.099961 1.324233 1.359514 4.209104 5.729436 4.480828 6.485169 6.000535 3.505052 3.938715 6.353233 6.330225 4.823562 2.101290 4.848890 6.041183 6.057856 7.060304 0.000000 1.771325 7.111424 6.836022 7.307500 6.450104 6.585893 7.404613 5.064393 6.784120 5.257507 7.191440 4.302185 7.628205 8.850297 2.791636 6.296448 2.395819 2.396474 1.391902 1.389201 7.048060 0.000000 6.494184 3.343862 2.982364 3.997772 4.153801 2.154593 2.946988 1.093313 3.179760 2.179760 2.599690 2.141942 3.040414 4.399720 2.675731 3.118707 2.859854 3.811579 4.056349 4.783409 4.524069 4.861898 0.000000 8.821386 3.946760 5.830887 6.507530 7.658414 3.383144 2.195549 3.404133 1.093117 2.209867 4.653454 4.610900 2.685873 2.938434 5.346256 6.618617 6.195210 5.627469 7.145866 6.655848 7.531080 7.331679 3.939539 0.000000 8.754807 2.665421 5.183346 5.519253 6.954097 2.740137 2.164823 2.961531 1.093767 2.173871 4.226814 3.755330 3.457376 2.684042 4.777599 6.126665 5.874197 5.046617 6.971175 6.284273 6.565861 7.127627 3.883244 1.764234 0.000000 6.400816 3.634114 5.208367 5.705217 6.413473 3.262678 3.365699 2.205793 2.190299 1.091800 4.651139 2.582952 4.120556 4.594974 2.891078 5.677274 3.996007 2.896912 4.855823 3.992076 6.367976 4.833330 2.928766 2.759331 2.385237 0.000000 6.565476 4.183106 5.076680 5.947049 6.406448 3.209999 2.960730 2.189919 2.180130 1.092218 4.292158 3.280664 3.014765 4.403444 3.471950 5.407458 4.051268 3.853341 4.849735 4.684662 6.630154 5.109163 2.298611 2.414644 3.038698 1.754054 0.000000 9.955076 2.649043 2.075531 2.701834 4.215120 2.166626 2.829876 3.530641 4.230967 4.576469 1.090279 4.362966 3.250934 2.972084 5.672437 3.261381 5.999834 6.839914 7.347717 8.057407 3.882548 8.257186 3.648571 5.023350 4.543614 5.423767 5.113567 0.000000 8.754203 3.376648 2.048157 3.311552 3.898367 2.174079 2.807351 2.845265 4.038118 3.936144 1.087004 3.909944 2.567812 3.666232 4.880543 2.617789 4.911313 6.124211 6.147709 7.165231 4.132481 7.154849 2.449129 4.736242 4.702281 4.896293 4.144800 1.771822 0.000000 6.536517 2.645055 3.926083 3.926522 4.726492 2.916788 3.983110 2.163373 3.557363 2.754264 3.998657 1.092089 5.065656 4.984268 2.142445 4.409969 3.405879 2.636547 4.569271 4.025231 4.397246 4.793252 3.043023 4.552364 3.364857 2.456470 3.659985 4.749735 4.630957 0.000000 6.506055 2.894785 2.586106 2.685090 2.992358 2.799529 4.258447 2.181123 4.396538 3.519163 3.183723 1.091938 5.041367 5.317869 2.125344 2.769877 2.722993 3.298550 4.068569 4.480545 2.874549 4.765232 2.542382 5.430228 4.495922 3.649603 4.195340 4.053287 3.745413 1.754880 0.000000 9.869563 4.115230 4.139963 5.211131 6.125448 2.943308 2.194734 3.756578 3.486620 4.019314 2.755548 5.215357 1.092963 2.695324 6.165175 4.849930 6.397300 7.152873 7.525058 8.184964 6.232791 8.331023 3.566560 3.704947 4.309948 5.096461 4.019828 2.816632 2.236883 5.713099 5.421938 0.000000 8.256184 4.145194 4.232404 5.393718 5.927957 2.766664 2.210112 2.764016 2.818465 2.770120 3.079741 4.277217 1.092375 3.472540 4.901709 4.658081 5.089973 5.780415 6.079892 6.675408 6.229696 6.788631 2.384302 3.020254 3.857758 3.846053 2.448865 3.686353 2.488837 4.885635 4.729986 1.768299 0.000000 9.685802 4.570549 5.394785 6.389228 7.346801 3.502055 2.162181 3.938126 2.719614 3.483757 4.007678 5.466663 1.093461 2.765287 6.256350 6.094853 6.672636 6.953503 7.669171 7.918416 7.428260 8.224582 3.930758 2.429757 3.648880 4.474765 3.296727 4.211216 3.640138 5.803114 5.990332 1.762728 1.765215 0.000000 11.077103 3.819879 5.599267 6.138664 7.764116 3.531322 2.158991 4.603897 2.840340 4.263753 4.210399 5.863634 2.684231 1.094425 7.044919 6.704322 7.794895 7.673732 8.982955 8.878876 7.399305 9.454492 5.086276 2.800700 3.034693 5.021523 4.676772 3.926009 4.431818 5.813079 6.268971 2.934458 3.727138 2.500590 0.000000 10.717026 2.495136 4.851881 5.036684 6.937247 2.868016 2.187090 4.112119 2.784614 4.069553 3.717627 5.013693 3.466901 1.090688 6.375106 6.094269 7.284748 6.996826 8.564867 8.321200 6.322964 9.005399 4.858135 3.283878 2.462061 4.628106 4.839898 3.395198 4.352636 4.752420 5.296997 3.738340 4.349015 3.741618 1.767565 0.000000 11.076268 3.111677 4.313364 4.778980 6.503773 2.875561 2.183942 4.322570 3.510464 4.600590 2.999368 5.459694 2.774996 1.094334 6.794732 5.506270 7.409799 7.674067 8.709665 8.940057 6.066499 9.382708 4.713269 3.933804 3.699465 5.443061 5.131344 2.387832 3.381211 5.535492 5.558300 2.523676 3.760431 3.188796 1.766413 1.771024 0.000000 8.774944 0.968348 2.527260 2.166758 4.052363 1.977914 3.262561 2.791377 3.782923 3.827895 2.498681 2.723457 4.493041 3.654373 4.221193 3.650090 5.039289 5.121986 6.408410 6.477019 3.253220 7.005814 3.549325 4.851697 3.553519 4.157647 4.774444 2.749035 3.530537 2.576477 2.434247 4.711835 4.737016 5.373464 4.715968 3.348129 3.785424 0.000000 7.543759 4.733326 2.127785 3.234733 2.156015 3.808787 4.955282 3.651049 5.790997 5.064198 2.847602 3.900508 4.797223 6.001369 4.337832 1.078151 3.762953 5.728454 4.828152 6.494204 3.157968 6.097829 2.925684 6.596035 6.384155 5.749697 5.178081 3.669277 2.507704 4.887894 3.340843 4.626332 4.270294 5.843297 6.843827 6.496386 5.772979 4.421906 0.000000 4.876001 5.081131 3.741288 4.447168 3.342877 4.316508 5.465024 3.176057 5.566056 4.268085 4.325646 2.719745 5.564445 6.834851 2.153619 2.981942 1.084900 3.387973 2.141158 3.872563 4.183028 3.377208 2.587451 6.353431 6.071161 4.498690 4.302355 5.386778 4.216805 3.749795 2.593118 5.920876 4.786077 6.460169 7.618586 7.147557 7.033874 4.819193 2.733927 0.000000 4.876946 4.919043 6.027318 6.172381 6.421710 4.933585 5.626760 3.674173 4.671178 3.488114 6.081765 2.746647 6.453206 6.794328 2.151540 6.170517 3.388712 1.084396 3.872685 2.142802 6.380432 3.376322 4.248534 5.330053 4.555463 2.593535 3.966363 6.951115 6.458505 2.403998 3.596002 7.305766 6.027714 6.971419 7.398788 6.617482 7.526020 4.975844 6.387871 4.289490 0.000000 2.872282 7.356440 6.202219 6.854228 5.455422 6.591525 7.534690 5.223818 7.327416 5.840535 6.736807 4.681064 7.470310 9.002448 3.417963 5.312514 2.156992 3.871163 1.082852 3.406036 6.402566 2.154453 4.629790 7.927752 7.862608 5.805097 5.578924 7.813067 6.493135 5.522287 4.792461 7.938668 6.527196 8.194792 9.666346 9.332378 9.312371 7.145419 4.884056 2.473156 4.955511 0.000000 2.873412 7.244993 7.800642 8.084323 7.740074 7.011101 7.651265 5.540259 6.669386 5.293847 7.980632 4.696856 8.152943 8.970092 3.416665 7.581181 3.870488 2.158952 3.406872 1.082808 8.017450 2.152681 5.726921 7.129279 6.756921 4.487559 5.320460 8.965279 8.131740 4.711689 5.403393 9.018931 7.484752 8.601589 9.491676 8.930861 9.688937 7.252649 7.566601 4.955361 2.473464 4.298669 0.000000 9.071074 4.743054 3.140060 2.102777 2.152823 5.083866 6.609195 5.345269 7.289963 6.817884 4.491638 4.599170 7.344730 7.113387 5.420847 3.143882 5.502692 6.518098 6.631355 7.506183 1.078900 7.537354 5.484446 8.360997 7.249385 7.071407 7.512591 4.766446 5.184855 4.891715 3.523634 7.239600 7.256494 8.406004 8.200621 6.979218 6.855306 3.809575 4.172030 4.936731 6.796668 6.982948 8.406390 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:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;3;4;5;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.0314,-.3694,.5069;2.6205,-.2561,-1.4814;2.1319,1.9962,.3911;2.3518,2.6095,-.8071;.7672,3.7142,.3648;2.2603,-.4557,-.0981;2.9108,-1.8115,.3442;.7232,-.7034,.0495;1.9423,-2.8229,-.3031;.5381,-2.2467,-.0522;2.7745,.7299,.7355;-.1539,.0657,-.9602;2.884,-1.9777,1.8782;4.3533,-1.9894,-.14;-1.6225,-.0343,-.6201;1.1795,2.6603,1.0632;-2.1476,.6932,.456;-2.4856,-.8645,-1.3413;-3.4916,.5992,.8082;-3.8358,-.9754,-1.0058;1.5097,3.6309,-.771;-4.3199,-.2402,.0689;.4399,-.3694,1.0512;2.0741,-3.8275,.1072;2.1426,-2.8762,-1.377;-.1558,-2.5149,-.8513;.1183,-2.6387,.8768;3.8487,.8471,.5903;2.5768,.5702,1.7924;.0206,-.3313,-1.9625;.1236,1.1216,-.9836;3.6141,-1.3268,2.3659;1.9029,-1.7689,2.3106;3.1454,-3.0095,2.1288;4.7347,-2.9576,.1989;4.4237,-1.9619,-1.2281;5.01,-1.2141,.2664;2.3915,.6507,-1.7324;.834,2.3564,2.0383;-1.497,1.346,1.0282;-2.1037,-1.4354,-2.1804;-3.8868,1.1693,1.6396;-4.494,-1.6219,-1.5726;1.4367,4.3357,-1.5846; 0.3985405 0.1515240 0.1225796 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= 1.54D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 9.97D-07 NBFU= 621 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= 640 639 640 640 640 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1361.07130886401 -1361.07130886 1 1.355969978949e+03 -7.155740499765e+03 2.454469117071e+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 5.0881 243.67 0.0081 0.000 84 86 0.17105 84 87 -0.31180 85 86 0.55517 85 87 0.24372 -1360.88432286 2 Singlet-A 5.5846 222.01 0.2031 0.000 84 86 0.25376 85 86 -0.28830 85 87 0.57932 3 Singlet-A 5.7047 217.34 0.0049 0.000 85 88 0.65737 85 89 0.16812 85 90 -0.15134 4 Singlet-A 5.8360 212.45 0.0001 0.000 85 88 -0.23858 85 89 0.46488 85 90 -0.40344 85 91 -0.20107 5 Singlet-A 6.0501 204.93 0.0029 0.000 85 89 0.40348 85 90 0.54141 85 91 -0.18174 6 Singlet-A 6.1223 202.51 0.0031 0.000 83 86 0.67603 84 87 -0.10461 7 Singlet-A 6.2068 199.76 0.0299 0.000 80 88 0.11950 81 88 0.10269 82 88 0.14520 83 87 0.48758 83 88 -0.40237 84 88 -0.10993 8 Singlet-A 6.2518 198.32 0.0504 0.000 80 88 -0.13654 81 88 -0.10086 82 88 -0.14591 83 87 0.46541 83 88 0.42493 84 86 0.11794 84 88 0.14771 9 Singlet-A 6.3283 195.92 0.1079 0.000 83 88 -0.18191 84 86 0.13857 84 87 -0.31612 84 88 0.49221 84 89 0.14662 84 90 -0.11960 85 86 -0.14309 10 Singlet-A 6.3459 195.38 0.2367 0.000 82 86 0.16466 83 86 0.13889 84 86 -0.25546 84 87 0.32657 84 88 0.39836 84 89 0.10341 85 86 0.19775 85 87 0.17293 PT55511.500S 2021-07-26T19:23:59.000 -101.55649 -19.12314 -14.40872 -14.35009 -14.31771 -10.24442 -10.23712 -10.23269 -10.22835 -10.21483 -10.18595 -10.18527 -10.18500 -10.17922 -10.17907 -10.17886 -10.17027 -10.16635 -10.15428 -10.15278 -10.15066 -10.14753 -9.47105 -7.23541 -7.22601 -7.22570 -1.09215 -1.02787 -0.91477 -0.89377 -0.85807 -0.84698 -0.83710 -0.78483 -0.75857 -0.74995 -0.74375 -0.69840 -0.67984 -0.66435 -0.63737 -0.63340 -0.62210 -0.60556 -0.58923 -0.56322 -0.53951 -0.53265 -0.51491 -0.50847 -0.48524 -0.47486 -0.47166 -0.46279 -0.46029 -0.45278 -0.43829 -0.43465 -0.43109 -0.42281 -0.41463 -0.41393 -0.40483 -0.39455 -0.38201 -0.38011 -0.37555 -0.37089 -0.36136 -0.35295 -0.35170 -0.34527 -0.34034 -0.32643 -0.32227 -0.32009 -0.31763 -0.31385 -0.30755 -0.30054 -0.29857 -0.28125 -0.27071 -0.26635 -0.24397 -0.02470 -0.02072 -0.01397 0.00333 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2.43258 2.45137 2.45585 2.47326 2.47803 2.49066 2.49386 2.52282 2.53021 2.53687 2.54740 2.55236 2.56630 2.57010 2.57858 2.59193 2.59604 2.59814 2.61151 2.62532 2.63383 2.64316 2.64456 2.65395 2.67064 2.67386 2.68128 2.68735 2.69400 2.70646 2.70919 2.72148 2.73114 2.74696 2.75812 2.76433 2.77355 2.77753 2.78438 2.79214 2.80078 2.81104 2.82911 2.83475 2.84373 2.85066 2.85987 2.86238 2.87234 2.88070 2.89357 2.90925 2.92370 2.93115 2.93902 2.94583 2.94954 2.96463 2.99455 3.00922 3.02306 3.03756 3.04205 3.07216 3.07449 3.09223 3.10924 3.12342 3.14278 3.14962 3.15462 3.17318 3.17943 3.19705 3.21042 3.23056 3.24558 3.26674 3.27878 3.28418 3.31395 3.35733 3.36797 3.38435 3.42091 3.47066 3.50677 3.52423 3.54829 3.57437 3.61060 3.67918 3.68455 3.69096 3.70699 3.71484 3.80072 3.81210 3.81321 3.81597 3.84371 3.86158 3.86595 3.87692 3.89940 3.91319 3.94243 3.97185 4.00232 4.03991 4.06700 4.12715 4.14026 4.15836 4.16790 4.20256 4.26243 4.30656 4.35687 4.37441 4.40168 4.42665 4.47146 4.66430 4.81195 4.84388 5.08488 5.21822 5.42948 5.47733 5.70171 9.77564 23.57182 23.77883 23.82255 23.86690 23.91465 23.92654 23.94145 23.94979 23.96608 23.97514 23.98677 23.99329 24.00863 24.01976 24.07736 24.09860 24.17757 25.83121 26.11080 26.57281 35.49736 35.53239 35.67484 50.00910 215.76732 1-A. Mulliken charges: 1 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 Cl O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.352571 -0.332507 0.214390 -0.241942 -0.172536 0.332399 0.584642 0.137523 -0.708878 -0.468022 -0.552035 -0.507760 -0.695214 -0.479958 0.528026 -0.322693 -0.716468 -0.345779 -0.411442 -0.673435 0.022714 0.472276 0.185456 0.163992 0.166610 0.161769 0.175304 0.223301 0.211741 0.164935 0.159847 0.159246 0.171986 0.162724 0.156273 0.161607 0.157264 0.304334 0.215072 0.182990 0.159555 0.177781 0.180807 0.181535 -0.00000 3.3099 -2.1525 3.4231 5.2255 -164.1133 -150.8822 -133.6446 0.5599 14.3833 1.0953 -14.5666 -1.3355 15.9021 0.5599 14.3833 1.0953 112.8312 -60.9680 7.4786 2.5122 -3.8921 26.4435 -7.8007 13.6802 -21.1292 -18.5743 -8804.5266 -3192.7329 -821.7900 -1.0051 165.4046 5.5871 -136.0444 2.4774 24.2731 -1845.4497 -1480.6090 -582.7519 63.6158 3.8683 35.0247 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-322 PAULAPLA 2021-07-26T00:00:00.000 0 Electronic spectrum metconazole_cis CONF63 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1361.0713089 RMSD=3.588e-09 PG=C01 [X(C17H22Cl1N3O1)] 0 5.0620666247 2.8130873026 1.4883279778 0 -2.3016034455 -0.8724018106 -1.8303493264 0 -1.1349417266 -2.8299308582 0.073473045 0 -0.8977091641 -3.3833930682 -1.1502383043 0 0.8344917584 -3.7821307842 0.2443441174 0 -2.2580051221 -0.644379178 -0.4059504446 0 -3.4909349662 0.2586961308 -0.0576924465 0 -1.0215324321 0.2307690467 -0.0172120316 0 -2.9861437409 1.6358965379 -0.5355383151 0 -1.5203702739 1.7053056961 -0.0736211502 0 -2.3083150519 -1.9962620556 0.3253439396 0 0.2326609674 -0.0034362921 -0.8846458076 0 -3.7493384667 0.3010432123 1.4631276679 0 -4.784140268 -0.1671442226 -0.7598772589 0 1.4468573384 0.6945527152 -0.3179614821 0 -0.0893207306 -3.0672408456 0.8798649458 0 2.085590538 0.1845639461 0.8199824194 0 1.9475967198 1.8691394757 -0.8870450255 0 3.1900215691 0.8223138929 1.3790700352 0 3.0524381279 2.5261661553 -0.3433247366 0 0.2934147591 -3.9401974445 -0.9928018823 0 3.6583670289 1.9915542937 0.7866836777 0 -0.7600608034 -0.0244372614 1.0132422648 0 -3.5999022818 2.4499497808 -0.1411738485 0 -3.040902528 1.6803549771 -1.6270289202 0 -0.9126977768 2.3078617646 -0.7516244045 0 -1.4462067653 2.1671017612 0.9133866885 0 -3.1912037819 -2.5543804639 0.0127429364 0 -2.3468969653 -1.8490817081 1.4016467121 0 0.0402325711 0.3554191316 -1.8979826223 0 0.4526073125 -1.0702311107 -0.9614620328 0 -4.1787618848 -0.6369174687 1.8242284217 0 -2.8452524963 0.5038391194 2.0417350887 0 -4.4683679694 1.0958471831 1.6797854654 0 -5.5939327653 0.511904341 -0.4754555765 0 -4.6862021134 -0.1381286707 -1.845771949 0 -5.0827489555 -1.1789125185 -0.468801747 0 -1.6661595472 -1.568887853 -2.0512913269 0 -0.0487750855 -2.7202879757 1.899859768 0 1.7160703522 -0.7273933974 1.2769262493 0 1.4723896708 2.282010588 -1.7700116853 0 3.6778242876 0.4164717071 2.2565148647 0 3.4307362045 3.4352433275 -0.7938161938 0 0.7784564502 -4.4791044793 -1.7917635432 Gaussian 16 26-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:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;3;4;5;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.0621,2.8131,1.4883;-2.3016,-.8724,-1.8303;-1.1349,-2.8299,.0735;-.8977,-3.3834,-1.1502;.8345,-3.7821,.2443;-2.258,-.6444,-.4059;-3.4909,.2587,-.0577;-1.0215,.2308,-.0172;-2.9861,1.6359,-.5355;-1.5204,1.7053,-.0736;-2.3083,-1.9963,.3253;.2327,-.0034,-.8846;-3.7493,.301,1.4631;-4.7841,-.1671,-.7599;1.4469,.6946,-.318;-.0893,-3.0672,.8799;2.0856,.1846,.82;1.9476,1.8691,-.887;3.19,.8223,1.3791;3.0524,2.5262,-.3433;.2934,-3.9402,-.9928;3.6584,1.9916,.7867;-.7601,-.0244,1.0132;-3.5999,2.4499,-.1412;-3.0409,1.6804,-1.627;-.9127,2.3079,-.7516;-1.4462,2.1671,.9134;-3.1912,-2.5544,.0127;-2.3469,-1.8491,1.4016;.0402,.3554,-1.898;.4526,-1.0702,-.9615;-4.1788,-.6369,1.8242;-2.8453,.5038,2.0417;-4.4684,1.0958,1.6798;-5.5939,.5119,-.4755;-4.6862,-.1381,-1.8458;-5.0827,-1.1789,-.4688;-1.6662,-1.5689,-2.0513;-.0488,-2.7203,1.8999;1.7161,-.7274,1.2769;1.4724,2.282,-1.77;3.6778,.4165,2.2565;3.4307,3.4352,-.7938;.7785,-4.4791,-1.7918; oldchk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_cis/water/CONF63/ #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_cis CONF63 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 1984.2799085124 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 -0.0565526649 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.878068 0.000000 8.499905 2.969438 0.000000 8.993182 2.956103 1.363844 0.000000 7.932010 4.754573 2.194208 2.259286 0.000000 8.314194 1.443193 2.503548 3.147470 4.453303 0.000000 9.059190 2.415824 3.886840 4.602531 5.926957 1.567464 0.000000 6.778289 2.478515 3.064143 3.789624 4.429063 1.563927 2.469892 0.000000 8.381856 2.904598 4.872521 5.471077 6.675365 2.397214 1.542670 2.470373 0.000000 6.855315 3.215742 4.553961 5.238479 5.979836 2.485069 2.444598 1.557652 1.538401 0.000000 8.877212 2.431074 1.461249 2.468053 3.615677 1.537826 2.574906 2.594768 3.793830 3.805474 0.000000 6.073464 2.841118 3.282895 3.573847 3.989405 2.615984 3.823314 1.542820 3.629048 2.578891 3.448476 0.000000 9.162525 3.784164 4.309200 5.341961 6.258534 2.571255 1.543198 3.104395 2.521699 3.049893 2.940869 4.632609 0.000000 10.530147 2.793973 4.593643 5.059742 6.756154 2.595068 1.531921 3.855788 2.556184 3.824815 3.263907 5.021022 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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:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;3;4;5;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.0314,-.3694,.5069;2.6205,-.2561,-1.4814;2.1319,1.9962,.3911;2.3518,2.6095,-.8071;.7672,3.7142,.3648;2.2603,-.4557,-.0981;2.9108,-1.8115,.3442;.7232,-.7034,.0495;1.9423,-2.8229,-.3031;.5381,-2.2467,-.0522;2.7745,.7299,.7355;-.1539,.0657,-.9602;2.884,-1.9777,1.8782;4.3533,-1.9894,-.14;-1.6225,-.0343,-.6201;1.1795,2.6603,1.0632;-2.1476,.6932,.456;-2.4856,-.8645,-1.3413;-3.4916,.5992,.8082;-3.8358,-.9754,-1.0058;1.5097,3.6309,-.771;-4.3199,-.2402,.0689;.4399,-.3694,1.0512;2.0741,-3.8275,.1072;2.1426,-2.8762,-1.377;-.1558,-2.5149,-.8513;.1183,-2.6387,.8768;3.8487,.8471,.5903;2.5768,.5702,1.7924;.0206,-.3313,-1.9625;.1236,1.1216,-.9836;3.6141,-1.3268,2.3659;1.9029,-1.7689,2.3106;3.1454,-3.0095,2.1288;4.7347,-2.9576,.1989;4.4237,-1.9619,-1.2281;5.01,-1.2141,.2664;2.3915,.6507,-1.7324;.834,2.3564,2.0383;-1.497,1.346,1.0282;-2.1037,-1.4354,-2.1804;-3.8868,1.1693,1.6396;-4.494,-1.6219,-1.5726;1.4367,4.3357,-1.5846; 0.3985405 0.1515240 0.1225796 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= 1.20D-06 NBF= 1064 NBsUse= 1060 1.00D-06 EigRej= 9.06D-07 NBFU= 1060 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1177 1177 1177 1177 1177 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1361.07718326174 -1361.13314765877 -0.055964397031 -1361.13310534948 0.000042309296 -1361.13342311989 -0.000317770415 -1361.13345182618 -0.000028706286 -1361.13345543520 -0.000003609019 -1361.13345576533 -0.000000330134 -1361.13345579186 -0.000000026530 -1361.13345579565 -0.000000003789 -1361.13345579600 -0.000000000350 -1361.13345579610 -0.000000000100 -1361.13345579607 0.000000000028 -1361.13345580 12 1.355699021189e+03 -7.155825115034e+03 2.454762543168e+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. 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3.66686 3.67517 3.68042 3.69012 3.69529 3.70433 3.71919 3.72969 3.73711 3.75429 3.76005 3.78394 3.79060 3.79313 3.81381 3.82147 3.83183 3.84206 3.84728 3.85180 3.86446 3.87207 3.88748 3.89169 3.91561 3.92168 3.92397 3.92896 3.95075 3.95505 3.96863 3.98365 3.98916 3.99528 4.01037 4.01295 4.01891 4.02010 4.03144 4.04132 4.05140 4.06074 4.07158 4.08177 4.08823 4.09983 4.10703 4.13162 4.14900 4.15700 4.16675 4.17518 4.18148 4.19260 4.20878 4.21119 4.21892 4.23973 4.24360 4.26197 4.26583 4.27502 4.28646 4.29571 4.30198 4.30958 4.32527 4.34170 4.34628 4.34989 4.37195 4.38418 4.38606 4.38909 4.39196 4.40707 4.41089 4.41885 4.42269 4.43094 4.43567 4.44923 4.45356 4.46327 4.46959 4.47547 4.48006 4.49890 4.50416 4.51210 4.52210 4.53059 4.53935 4.54297 4.55127 4.56203 4.56718 4.57672 4.58646 4.59447 4.61089 4.61802 4.62296 4.62865 4.63511 4.65514 4.65911 4.67090 4.67727 4.69519 4.70534 4.71116 4.72037 4.74389 4.75401 4.77131 4.78266 4.79156 4.80988 4.81300 4.83622 4.84094 4.85758 4.86474 4.87236 4.88455 4.89550 4.90286 4.90900 4.92156 4.93579 4.95139 4.96301 4.97845 4.98712 5.00014 5.01187 5.03090 5.04463 5.05486 5.06699 5.10667 5.11763 5.15736 5.15993 5.18346 5.18990 5.20562 5.23690 5.25621 5.26623 5.27145 5.28029 5.37144 5.38072 5.39718 5.42810 5.44155 5.44549 5.47868 5.50350 5.50838 5.54554 5.57217 5.59241 5.62057 5.63167 5.67314 5.70489 5.72660 5.74405 5.77472 5.80613 5.82703 5.84213 5.85717 5.86147 5.87160 5.88395 5.88825 5.90492 5.91171 5.93757 5.94264 5.94905 5.96420 6.00143 6.03416 6.04432 6.10956 6.19399 6.19885 6.23045 6.42073 6.52260 6.59300 6.67836 7.09426 7.12645 7.14879 7.18972 7.19360 7.20041 7.21340 7.24928 7.25828 7.26390 7.27912 7.28916 7.29347 7.31534 7.31940 7.34903 7.35223 7.36448 7.37849 7.38701 7.39132 7.40850 7.41397 7.42739 7.43779 7.44938 7.45302 7.47050 7.48668 7.50413 7.52860 7.54204 7.57937 7.58777 7.61418 7.61781 7.62927 7.63612 7.66818 7.68783 7.72100 7.72668 7.74967 7.76470 7.82015 7.83628 7.85777 7.86843 7.87405 7.88267 7.89066 7.91567 7.92218 7.94872 7.95837 7.96419 7.97537 8.00364 8.02670 8.02726 8.04651 8.06076 8.09274 8.12456 8.14568 8.17875 8.21181 8.24931 8.28310 8.30188 8.32986 8.35765 8.38600 8.41140 8.43765 8.45961 8.50718 8.55770 8.64040 8.71040 8.79497 8.81270 8.84703 8.90213 9.30115 9.37431 10.02252 10.19085 10.44948 10.49576 10.55322 10.56852 10.58037 10.67271 10.70554 10.78248 10.91131 10.98485 11.09168 11.28617 11.48697 12.29342 14.54361 14.57877 14.59082 14.91713 15.14204 24.02075 24.33195 24.41149 24.44434 24.47524 24.50140 24.51586 24.55661 24.59961 24.63546 24.96080 24.96394 25.00312 25.15386 25.36557 25.40273 25.78450 26.03314 27.05847 28.08603 36.19097 36.22118 36.32155 50.36196 216.03388 1-A. Mulliken charges: 1 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 Cl O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.354942 -0.918234 -0.023310 -0.810282 -0.898648 0.729321 -0.276153 -0.299516 -0.284761 -0.225538 0.348979 -0.136614 -0.566458 -0.313776 0.774921 0.169814 -0.416897 -0.375725 -0.694196 -0.796650 0.513064 0.969144 0.118289 0.139724 0.155914 0.157146 0.161436 0.148357 0.191065 0.129298 0.226779 0.171279 0.164217 0.156065 0.151280 0.159854 0.149971 0.349079 0.267635 0.201246 0.159402 0.161946 0.166358 0.200116 -0.00000 3.3637 -2.1261 3.3288 5.1880 -163.9244 -150.5002 -133.3959 0.4741 14.1300 1.0711 -14.6509 -1.2267 15.8776 0.4741 14.1300 1.0711 114.8074 -59.4058 7.0990 2.2470 -2.9709 25.1350 -7.5131 13.7788 -20.9176 -17.8872 -8807.3271 -3185.7122 -821.4941 -1.0158 165.5659 7.4025 -134.0959 1.0850 24.2527 -1841.9192 -1477.3915 -582.6653 62.5806 3.1278 34.7333 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-322 PAULAPLA 2021-07-26T00:00:00.000 0 Single Point metconazole_cis CONF63 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1361.1334558 RMSD=3.238e-09 Dipole=-1.7210846,0.0787009,1.0944848 Quadrupole=-6.3734301,-1.6125126,7.9859427,-2.0697538,-11.7667924,-6.6554763 PG=C01 [X(C17H22Cl1N3O1)] 0 5.0620666247 2.8130873026 1.4883279778 0 -2.3016034455 -0.8724018106 -1.8303493264 0 -1.1349417266 -2.8299308582 0.073473045 0 -0.8977091641 -3.3833930682 -1.1502383043 0 0.8344917584 -3.7821307842 0.2443441174 0 -2.2580051221 -0.644379178 -0.4059504446 0 -3.4909349662 0.2586961308 -0.0576924465 0 -1.0215324321 0.2307690467 -0.0172120316 0 -2.9861437409 1.6358965379 -0.5355383151 0 -1.5203702739 1.7053056961 -0.0736211502 0 -2.3083150519 -1.9962620556 0.3253439396 0 0.2326609674 -0.0034362921 -0.8846458076 0 -3.7493384667 0.3010432123 1.4631276679 0 -4.784140268 -0.1671442226 -0.7598772589 0 1.4468573384 0.6945527152 -0.3179614821 0 -0.0893207306 -3.0672408456 0.8798649458 0 2.085590538 0.1845639461 0.8199824194 0 1.9475967198 1.8691394757 -0.8870450255 0 3.1900215691 0.8223138929 1.3790700352 0 3.0524381279 2.5261661553 -0.3433247366 0 0.2934147591 -3.9401974445 -0.9928018823 0 3.6583670289 1.9915542937 0.7866836777 0 -0.7600608034 -0.0244372614 1.0132422648 0 -3.5999022818 2.4499497808 -0.1411738485 0 -3.040902528 1.6803549771 -1.6270289202 0 -0.9126977768 2.3078617646 -0.7516244045 0 -1.4462067653 2.1671017612 0.9133866885 0 -3.1912037819 -2.5543804639 0.0127429364 0 -2.3468969653 -1.8490817081 1.4016467121 0 0.0402325711 0.3554191316 -1.8979826223 0 0.4526073125 -1.0702311107 -0.9614620328 0 -4.1787618848 -0.6369174687 1.8242284217 0 -2.8452524963 0.5038391194 2.0417350887 0 -4.4683679694 1.0958471831 1.6797854654 0 -5.5939327653 0.511904341 -0.4754555765 0 -4.6862021134 -0.1381286707 -1.845771949 0 -5.0827489555 -1.1789125185 -0.468801747 0 -1.6661595472 -1.568887853 -2.0512913269 0 -0.0487750855 -2.7202879757 1.899859768 0 1.7160703522 -0.7273933974 1.2769262493 0 1.4723896708 2.282010588 -1.7700116853 0 3.6778242876 0.4164717071 2.2565148647 0 3.4307362045 3.4352433275 -0.7938161938 0 0.7784564502 -4.4791044793 -1.7917635432