Gaussian 16 GINC-ESTREMERA APULGAR Optimization dimethomorph_Z CONF4 water EM64L-G16RevC.01 18-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 49 49 102 102 734 (5D, 7F) 6-311+G(d,p) 141 141 C1[X(C21H22ClNO4)] C1[X(C21H22ClNO4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 365.68199999999973 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.7449,.3392,-.4209;3.7653,-2.6084,-2.0303;1.2573,-2.5555,2.1436;3.0281,2.0723,1.7769;2.8297,3.6036,-.2844;1.9033,-2.0799,.0304;1.654,-1.6338,-1.3284;3.3201,-2.2297,.3235;2.3822,-2.5351,-2.3084;3.9873,-3.0992,-.7237;.9861,-2.1534,1.0096;-.8766,-.5643,.39;-.4264,-1.7856,.7164;.0311,.5891,.2305;-2.3216,-.3392,.1724;1.062,.8098,1.1514;-.0793,1.4318,-.8648;1.9919,1.8118,.9516;-2.924,.8501,.584;-3.1178,-1.3073,-.4394;1.8841,2.6494,-.1767;.8417,2.4545,-1.0683;-4.2817,1.0632,.4113;-4.4761,-1.1076,-.6232;-5.0483,.079,-.1927;3.2175,1.2177,2.8899;2.7617,4.4879,-1.388;1.997,-.6008,-1.4472;.591,-1.6648,-1.5542;3.46,-2.6763,1.3042;3.7847,-1.237,.3381;1.9327,-3.5369,-2.2927;2.2699,-2.1334,-3.3159;5.0647,-3.1076,-.555;3.624,-4.1314,-.634;-1.1356,-2.5827,.9131;1.1138,.1978,2.0414;-.8675,1.2858,-1.5918;-2.333,1.6215,1.0601;-2.6728,-2.2262,-.7989;.7343,3.0866,-1.9391;-4.7327,1.987,.7468;-5.0753,-1.8668,-1.1069;2.3866,1.2778,3.5973;4.1238,1.5548,3.3873;3.3483,.1749,2.5854;1.8325,5.0629,-1.3929;2.8586,3.9597,-2.3396;3.5973,5.1756,-1.2829; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4713979/Gau-34561.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4713979/" chk=/home/apulgar/almacen/pesticidas/H/dimethomorph_Z/gaussian/water/CONF4/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 dimethomorph_Z CONF4 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 12 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 22 23 23 24 24 26 26 26 27 27 27 25 9 10 11 18 26 21 27 7 8 11 9 28 29 10 30 31 32 33 34 35 13 13 14 15 36 16 17 19 20 18 37 22 38 21 23 39 24 40 22 41 25 42 25 43 44 45 46 47 48 49 1.7316 1.4127 1.4133 1.2334 1.3501 1.4159 1.3477 1.4158 1.4517 1.4545 1.3438 1.5175 1.0949 1.0871 1.5159 1.0866 1.0961 1.0981 1.0905 1.0905 1.0979 1.4888 1.342 1.4763 1.4785 1.0849 1.3999 1.3863 1.3953 1.3948 1.3815 1.0814 1.3913 1.0821 1.4093 1.3851 1.0822 1.3852 1.0824 1.3854 1.0814 1.386 1.0814 1.3859 1.0814 1.0929 1.0874 1.0942 1.0927 1.0926 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 9 18 21 7 7 8 6 6 6 9 9 28 6 6 6 10 10 30 2 2 2 7 7 32 2 2 2 8 8 34 3 3 6 13 13 14 11 11 12 12 12 16 12 12 19 14 14 18 14 14 22 4 4 16 15 15 23 15 15 24 5 5 18 17 17 21 19 19 25 20 20 25 1 1 23 4 4 4 44 44 45 5 5 5 47 47 48 2 4 5 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 12 12 12 13 13 13 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 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 10 26 27 8 11 11 9 28 29 28 29 29 10 30 31 30 31 31 7 32 33 32 33 33 8 34 35 34 35 35 6 13 13 14 15 15 12 36 36 16 17 17 19 20 20 18 37 37 22 38 38 16 21 21 23 39 39 24 40 40 18 22 22 21 41 41 25 42 42 25 43 43 23 24 24 44 45 46 45 46 46 47 48 49 48 49 49 110.7189 117.8208 118.0878 112.8021 125.5689 120.8245 109.8494 109.7352 110.7071 109.8773 108.5493 108.0918 110.4039 110.4623 108.8003 109.3324 110.0062 107.7939 111.929 110.5254 107.5631 109.647 109.1742 107.8884 111.7335 107.5096 110.4882 109.4158 109.7047 107.8837 122.5311 118.0509 119.3803 122.0784 120.1437 117.7775 126.2264 113.7634 119.5751 120.3261 120.7492 118.8489 120.5538 121.1193 118.3258 120.9939 119.1724 119.8204 120.6407 120.4496 118.8851 124.6187 115.6871 119.6931 121.1708 120.1001 118.7237 121.1956 120.0125 118.7802 115.5377 125.1747 119.285 120.4886 118.7969 120.7118 119.1574 120.1024 120.7402 119.1445 120.0984 120.7535 119.5118 119.4877 120.9997 111.9589 106.4922 111.8677 108.6884 108.873 108.8525 111.9002 111.8793 106.4291 109.0175 108.7352 108.765 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 9 9 9 26 26 18 18 18 27 27 21 21 21 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 6 6 6 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 3 3 6 6 14 14 15 15 13 13 15 15 13 13 14 14 12 12 17 17 12 12 16 16 12 12 20 20 12 12 19 19 14 14 37 37 14 14 38 38 4 4 16 16 15 15 39 39 15 15 40 40 5 5 18 18 19 19 42 42 20 20 43 43 2 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 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 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 9 9 9 10 10 10 18 18 26 26 26 21 21 27 27 27 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 25 25 25 25 25 25 25 25 7 32 33 8 34 35 16 21 44 45 46 18 22 47 48 49 9 28 29 9 28 29 10 30 31 10 30 31 3 13 3 13 2 32 33 2 32 33 2 32 33 2 34 35 2 34 35 2 34 35 12 36 12 36 11 36 11 36 16 17 16 17 19 20 19 20 18 37 18 37 22 38 22 38 23 39 23 39 24 40 24 40 4 21 4 21 21 41 21 41 5 22 5 22 25 42 25 42 25 43 25 43 17 41 17 41 1 24 1 24 1 23 1 23 58.9516 -63.5783 178.8718 -58.364 -178.4306 64.0771 3.3754 -176.9974 -64.6093 176.7262 57.9133 -179.1114 0.2933 60.7978 -61.8787 179.4473 52.3192 -68.5811 172.1891 -137.9478 101.1519 -18.0779 -52.1748 -173.2252 68.6376 137.5449 16.4945 -101.6428 179.1972 1.4752 -11.8335 170.4446 -55.4275 67.6013 -174.4 65.3872 -171.584 -53.5854 -176.6028 -53.574 64.4247 54.6127 173.5545 -68.2755 176.3335 -64.7247 53.4453 -65.4772 53.4646 171.6346 116.3653 -55.9734 -65.8109 121.8504 2.4266 174.3618 -177.8119 -5.8766 -43.373 133.4248 136.8601 -46.3422 142.8505 -36.7681 -37.3779 143.0035 174.1421 -7.1892 -2.7159 175.9527 -174.9179 3.2591 1.9264 -179.8966 -178.6643 0.4819 0.9647 -179.8891 178.8675 -2.3941 -0.7593 177.9791 -178.6899 1.6969 2.65 -176.9632 -0.1396 179.257 -178.3447 1.0519 -0.0759 -179.518 179.5709 0.1288 -0.5901 179.3129 -179.7478 0.1552 0.1845 179.5055 -178.5691 0.7519 179.7119 0.3269 -0.904 179.711 -179.6768 -0.0107 0.4208 -179.9131 179.8769 0.2107 0.5605 -179.1056 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 761 A 734 A 1165 761 2630.5715670251 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 734 RedAO= T EigKep= 1.39D-06 NBF= 734 NBsUse= 728 1.00D-06 EigRej= 9.57D-07 NBFU= 728 Berny optimization. local minimum Step number 15 out of a maximum of 262 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00272 0.00835 0.00905 0.00968 0.01100 0.01400 0.01455 0.01521 0.01560 0.01837 0.01857 0.01935 0.02064 0.02109 0.02172 0.02201 0.02208 0.02222 0.02225 0.02229 0.02241 0.02251 0.02256 0.02273 0.02278 0.02279 0.02281 0.02299 0.02313 0.02342 0.02566 0.03229 0.03515 0.04364 0.05032 0.05157 0.05247 0.05712 0.05940 0.06395 0.06498 0.08188 0.09144 0.09232 0.09247 0.09326 0.10156 0.10236 0.10742 0.10814 0.11002 0.11659 0.11730 0.13352 0.14958 0.15795 0.15992 0.15996 0.15999 0.16000 0.16001 0.16001 0.16007 0.16017 0.16047 0.16059 0.16206 0.16439 0.16750 0.16873 0.20809 0.22001 0.22443 0.22994 0.23187 0.23496 0.23676 0.24251 0.24620 0.24672 0.24975 0.24995 0.25000 0.25077 0.25607 0.25884 0.27161 0.28955 0.29128 0.31147 0.33181 0.33548 0.33780 0.33906 0.34078 0.34164 0.34244 0.34491 0.34506 0.34573 0.34655 0.34756 0.34931 0.35109 0.35118 0.35129 0.35213 0.35421 0.35617 0.35710 0.35746 0.35805 0.35824 0.35826 0.36041 0.36163 0.36336 0.37042 0.39211 0.39852 0.42243 0.42695 0.42966 0.43152 0.43178 0.43513 0.44059 0.46639 0.46855 0.47328 0.47671 0.48051 0.48290 0.49028 0.49181 0.51275 0.55737 0.56111 0.57946 0.69394 0.89463 -3.79863580e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 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 3.33930 2.70911 2.71080 2.36277 2.58896 2.71389 2.58302 2.71336 2.77389 2.77678 2.55611 2.87806 2.06897 2.05480 2.87471 2.05458 2.07216 2.07472 2.06087 2.06077 2.07458 2.81622 2.55097 2.80455 2.81106 2.05012 2.65786 2.63645 2.65060 2.65022 2.62158 2.04093 2.63766 2.04656 2.67302 2.62954 2.04693 2.63051 2.04738 2.63089 2.04334 2.62887 2.04562 2.62830 2.04572 2.06699 2.05720 2.06675 2.06654 2.06652 2.05716 1.92781 2.05677 2.06103 1.97156 2.18610 2.10033 1.91853 1.90386 1.92192 1.91400 1.90596 1.89944 1.92863 1.91435 1.88675 1.91808 1.91717 1.89836 1.94553 1.90980 1.86523 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-0.00001 3.33932 2.70912 2.71081 2.36278 2.58896 2.71390 2.58302 2.71337 2.77390 2.77679 2.55607 2.87806 2.06897 2.05479 2.87472 2.05458 2.07216 2.07472 2.06087 2.06076 2.07458 2.81626 2.55096 2.80458 2.81106 2.05012 2.65785 2.63646 2.65061 2.65023 2.62159 2.04093 2.63767 2.04656 2.67302 2.62954 2.04693 2.63052 2.04738 2.63090 2.04334 2.62888 2.04562 2.62830 2.04572 2.06699 2.05720 2.06675 2.06654 2.06652 2.05716 1.92780 2.05680 2.06105 1.97158 2.18609 2.10034 1.91854 1.90385 1.92191 1.91401 1.90598 1.89943 1.92862 1.91435 1.88677 1.91809 1.91717 1.89834 1.94552 1.90981 1.86523 1.92491 1.91409 1.90298 1.94309 1.86508 1.90905 1.91861 1.92415 1.90259 2.12906 2.05327 2.10026 2.13865 2.08834 2.05618 2.21454 1.97023 2.08928 2.10607 2.10363 2.07143 2.10366 2.11330 2.06623 2.11233 2.08341 2.08745 2.10739 2.09687 2.07845 2.17016 2.02299 2.09003 2.11526 2.09091 2.07695 2.11475 2.09162 2.07662 2.02165 2.17926 2.08225 2.10210 2.08258 2.09844 2.07426 2.10400 2.10492 2.07459 2.10384 2.10469 2.08103 2.08100 2.12113 1.93749 1.84230 1.93672 1.91271 1.91740 1.91587 1.93705 1.93634 1.84236 1.91880 1.91383 1.91403 1.04460 -1.08927 3.13579 -1.03360 -3.12881 1.09719 0.05679 -3.08702 -1.11563 3.09640 1.02188 3.13017 -0.01870 1.07967 -1.05906 -3.13122 0.91045 -1.18873 3.01108 -2.47124 1.71276 -0.37061 -0.90688 -3.02416 1.19163 2.46166 0.34438 -1.72301 -3.12976 0.05002 -0.24467 2.93511 -0.97286 1.15229 -3.03492 1.12016 -3.03787 -0.94190 -3.08310 -0.95795 1.13802 0.95716 3.02043 -1.16487 3.07222 -1.14770 0.95019 -1.12303 0.94023 3.03812 2.06358 -0.93131 -1.11458 2.17372 0.04327 3.02918 -3.10483 -0.11892 -0.71215 2.35974 2.43583 -0.77546 2.46265 -0.67614 -0.68514 2.45926 3.02785 -0.11461 -0.04532 3.09541 -3.03699 0.07114 0.03628 -3.13878 -3.11868 0.01055 0.02018 -3.13377 3.12485 -0.03771 -0.01400 3.10663 -3.11987 0.02402 0.02259 -3.11670 -0.00621 3.12287 -3.11469 0.01439 0.00204 -3.13271 3.14152 0.00678 -0.01351 3.12818 3.14034 -0.00115 0.00137 3.13052 -3.11944 0.00971 3.13345 0.00448 -0.01566 3.13856 -3.13282 0.00030 0.00868 -3.14138 3.13880 0.00568 0.00966 -3.12346 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000002 0.001237 0.000190 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.429107e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 12 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 22 23 23 24 24 26 26 26 27 27 27 25 9 10 11 18 26 21 27 7 8 11 9 28 29 10 30 31 32 33 34 35 13 13 14 15 36 16 17 19 20 18 37 22 38 21 23 39 24 40 22 41 25 42 25 43 44 45 46 47 48 49 1.7671 1.4336 1.4345 1.2503 1.37 1.4361 1.3669 1.4358 1.4679 1.4694 1.3526 1.523 1.0949 1.0874 1.5212 1.0872 1.0965 1.0979 1.0906 1.0905 1.0978 1.4903 1.3499 1.4841 1.4875 1.0849 1.4065 1.3952 1.4026 1.4024 1.3873 1.08 1.3958 1.083 1.4145 1.3915 1.0832 1.392 1.0834 1.3922 1.0813 1.3911 1.0825 1.3908 1.0825 1.0938 1.0886 1.0937 1.0936 1.0936 1.0886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 9 18 21 7 7 8 6 6 6 9 9 28 6 6 6 10 10 30 2 2 2 7 7 32 2 2 2 8 8 34 3 3 6 13 13 14 11 11 12 12 12 16 12 12 19 14 14 18 14 14 22 4 4 16 15 15 23 15 15 24 5 5 18 17 17 21 19 19 25 20 20 25 1 1 23 4 4 4 44 44 45 5 5 5 47 47 48 2 4 5 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 12 12 12 13 13 13 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 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 10 26 27 8 11 11 9 28 29 28 29 29 10 30 31 30 31 31 7 32 33 32 33 33 8 34 35 34 35 35 6 13 13 14 15 15 12 36 36 16 17 17 19 20 20 18 37 37 22 38 38 16 21 21 23 39 39 24 40 40 18 22 22 21 41 41 25 42 42 25 43 43 23 24 24 44 45 46 45 46 46 47 48 49 48 49 49 110.4551 117.844 118.0883 112.9622 125.2542 120.3399 109.9237 109.0832 110.1178 109.6643 109.2037 108.8299 110.5021 109.6843 108.1031 109.8976 109.8455 108.7679 111.4705 109.4235 106.8697 110.2888 109.6688 109.0331 111.3316 106.8612 109.3807 109.9277 110.2456 109.0105 121.9846 117.6459 120.335 122.5361 119.6525 117.8104 126.8825 112.8875 119.7065 120.6685 120.5299 118.6841 120.531 121.0827 118.3861 121.0274 119.3707 119.6019 120.7447 120.1417 119.0863 124.3403 115.9095 119.7501 121.1955 119.8003 119.0004 121.1663 119.841 118.9821 115.8323 124.8619 119.3045 120.4413 119.3233 120.2315 118.8464 120.5504 120.6032 118.8652 120.5413 120.5897 119.2344 119.2323 121.5315 111.0094 105.5562 110.966 109.5911 109.8585 109.7708 110.9848 110.9443 105.5598 109.9387 109.6541 109.6658 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 9 9 9 26 26 18 18 18 27 27 21 21 21 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 6 6 6 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 3 3 6 6 14 14 15 15 13 13 15 15 13 13 14 14 12 12 17 17 12 12 16 16 12 12 20 20 12 12 19 19 14 14 37 37 14 14 38 38 4 4 16 16 15 15 39 39 15 15 40 40 5 5 18 18 19 19 42 42 20 20 43 2 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 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 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 9 9 9 10 10 10 18 18 26 26 26 21 21 27 27 27 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 25 25 25 25 25 25 25 7 32 33 8 34 35 16 21 44 45 46 18 22 47 48 49 9 28 29 9 28 29 10 30 31 10 30 31 3 13 3 13 2 32 33 2 32 33 2 32 33 2 34 35 2 34 35 2 34 35 12 36 12 36 11 36 11 36 16 17 16 17 19 20 19 20 18 37 18 37 22 38 22 38 23 39 23 39 24 40 24 40 4 21 4 21 21 41 21 41 5 22 5 22 25 42 25 42 25 43 25 43 17 41 17 41 1 24 1 24 1 23 1 59.8496 -62.412 179.6657 -59.2179 -179.2642 62.8677 3.2523 -176.8744 -63.9192 177.4115 58.5504 179.3408 -1.0777 61.8645 -60.6754 -179.4017 52.1669 -68.1074 172.5229 -141.5942 98.1314 -21.2383 -51.9616 -173.2722 68.2741 141.0456 19.735 -98.7187 -179.3287 2.8561 -14.0302 168.1546 -55.7416 66.0201 -173.8892 64.1802 -174.058 -53.9674 -176.6491 -54.8874 65.2033 54.8404 173.0566 -66.7434 176.0245 -65.7593 54.4407 -64.3454 53.8708 174.0709 118.2368 -53.3582 -63.8552 124.5499 2.4769 173.5578 -177.8972 -6.8162 -40.8044 135.204 139.5631 -44.4286 141.098 -38.7429 -39.2585 140.9007 173.4829 -6.5662 -2.598 177.3529 -174.0063 4.076 2.0802 -179.8375 -178.6878 0.6039 1.1573 -179.551 179.041 -2.1595 -0.8032 177.9962 -178.755 1.3762 1.2942 -178.5746 -0.356 178.9264 -178.4583 0.824 0.1168 -179.4894 179.9963 0.3901 -0.7746 179.2313 179.9282 -0.0659 0.0787 179.3659 -178.7309 0.5563 179.5332 0.2574 -0.8988 179.8254 -179.4969 0.0171 0.4973 -179.9887 179.8399 0.3259 0.553 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0583111769 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 365.68199999999973 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.7449,.3392,-.4209;3.7653,-2.6084,-2.0303;1.2573,-2.5555,2.1436;3.0281,2.0723,1.7769;2.8297,3.6036,-.2844;1.9033,-2.0799,.0304;1.654,-1.6338,-1.3284;3.3201,-2.2297,.3235;2.3822,-2.5351,-2.3084;3.9873,-3.0992,-.7237;.9861,-2.1534,1.0096;-.8766,-.5643,.39;-.4264,-1.7856,.7164;.0311,.5891,.2305;-2.3216,-.3392,.1724;1.062,.8099,1.1514;-.0793,1.4318,-.8648;1.9919,1.8118,.9516;-2.924,.8501,.584;-3.1178,-1.3073,-.4394;1.8841,2.6494,-.1767;.8417,2.4545,-1.0683;-4.2817,1.0632,.4113;-4.4762,-1.1076,-.6232;-5.0483,.079,-.1927;3.2175,1.2177,2.8899;2.7617,4.4879,-1.388;1.997,-.6008,-1.4472;.5911,-1.6648,-1.5542;3.46,-2.6763,1.3042;3.7847,-1.237,.3381;1.9327,-3.5369,-2.2927;2.2699,-2.1334,-3.316;5.0647,-3.1076,-.555;3.624,-4.1314,-.634;-1.1356,-2.5827,.9131;1.1138,.1978,2.0414;-.8675,1.2858,-1.5918;-2.333,1.6215,1.0601;-2.6728,-2.2261,-.7989;.7343,3.0866,-1.9391;-4.7327,1.987,.7468;-5.0753,-1.8669,-1.1069;2.3866,1.2778,3.5973;4.1238,1.5548,3.3873;3.3483,.1749,2.5854;1.8325,5.0629,-1.3929;2.8586,3.9597,-2.3395;3.5973,5.1756,-1.2829; 0.000000 11.033747 0.000000 8.887696 4.869799 0.000000 10.165909 6.078411 4.968508 0.000000 10.116678 6.520186 6.804530 2.575518 0.000000 8.991538 2.827141 2.260422 4.642814 5.767061 0.000000 8.675179 2.428988 3.614130 5.026553 5.468349 1.451676 0.000000 10.414308 2.425271 2.770260 4.550235 5.885360 1.454503 2.420648 0.000000 9.753383 1.412710 4.591994 6.191544 6.479295 2.430301 1.517548 2.810637 0.000000 11.273671 1.413333 3.996294 5.823867 6.816249 2.439412 2.820885 1.515851 2.325083 0.000000 8.247874 4.143972 1.233376 4.755526 6.181950 1.343780 2.486468 2.434003 3.619957 3.592568 0.000000 5.992574 5.619942 3.404932 4.911367 5.618025 3.186596 3.240519 4.515566 4.667476 5.596796 2.525626 0.000000 6.762494 5.078619 2.337651 5.286033 6.375565 2.446456 2.921085 3.793186 4.195189 4.825027 1.488766 1.341988 0.000000 6.811773 5.411078 3.879666 3.684256 4.145457 3.266295 3.163143 4.332658 4.662022 5.492371 3.006698 1.476280 2.466703 0.000000 4.514213 6.859402 4.648221 6.083480 6.503030 4.571649 4.442284 5.951917 5.753415 6.944281 3.864297 1.478506 2.445334 2.529786 0.000000 7.977555 5.395888 3.513968 2.418794 3.604317 3.211697 3.531496 3.875993 4.990191 5.230140 2.967620 2.495205 3.023456 1.399886 3.705038 0.000000 6.769066 5.697615 5.170596 4.128580 3.676438 4.130838 3.552095 5.135608 4.886667 6.089967 4.183525 2.488803 3.601702 1.386339 3.039648 2.398836 0.000000 8.965668 5.619189 4.586245 1.350122 2.332386 4.000212 4.145479 4.300308 5.447567 5.559396 4.091212 3.766845 4.341110 2.420721 4.882581 1.381479 2.780927 0.000000 3.983679 7.971404 5.613723 6.192337 6.437470 5.674044 5.548504 6.967235 6.926885 8.066864 4.948851 2.496016 3.633537 2.987586 1.395266 4.026434 3.244920 5.022563 0.000000 3.983344 7.183419 5.231813 7.355685 7.714497 5.101930 4.864933 6.548266 5.937238 7.333158 4.433686 2.502632 2.967874 3.736349 1.394829 4.948124 4.112851 6.145937 2.395655 0.000000 8.936196 5.883822 5.732979 2.336332 1.347701 4.733816 4.441315 5.110556 5.627762 6.145691 5.027973 4.274324 5.079913 2.800782 5.171143 2.413179 2.410625 1.409298 5.189795 6.383033 0.000000 7.902542 5.925014 5.965612 3.608534 2.426301 4.784804 4.176340 5.479133 5.367252 6.391981 5.056788 3.767215 4.771994 2.413242 4.398876 2.771322 1.391308 2.411570 4.414170 5.497655 1.385430 0.000000 2.698859 9.175867 6.839323 7.504465 7.583495 6.948290 6.747846 8.284831 8.046864 9.326895 6.201128 3.774111 4.803329 4.342513 2.421956 5.400682 4.407264 6.341148 1.385106 2.774413 6.393637 5.511282 0.000000 2.698437 8.494365 6.528700 8.496257 8.699751 6.486164 6.193019 7.933273 7.205177 8.695242 5.796163 3.778715 4.319061 4.891059 2.421921 6.123490 5.083188 7.268999 2.774708 1.385166 7.400475 6.416117 2.412532 0.000000 1.731577 9.395637 7.222125 8.548719 8.630931 7.282530 7.010300 8.696327 8.156058 9.592970 6.545412 4.261014 5.066022 5.122373 2.782637 6.298907 5.193424 7.339990 2.389600 2.389395 7.393532 6.411026 1.386006 1.385891 0.000000 10.534783 6.256765 4.316899 1.415920 3.989840 4.558224 5.326272 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.9065,.1518,-.2642;3.8197,-2.411,-1.9663;1.2445,-2.5418,2.2197;3.015,2.1598,1.5677;2.6685,3.6598,-.5383;1.882,-2.0555,.0885;1.6275,-1.5794,-1.2765;3.3137,-2.1446,.407;2.4194,-2.415,-2.2736;4.0469,-2.9488,-.656;.9569,-2.1375,1.072;-.9488,-.5786,.4427;-.4657,-1.788,.7982;-.0714,.5975,.2204;-2.4131,-.3978,.2532;1.0169,.8523,1.0741;-.2612,1.424,-.8875;1.9198,1.8687,.7979;-3.0465,.7795,.6776;-3.194,-1.3955,-.3482;1.732,2.6834,-.343;.6349,2.4564,-1.1694;-4.4196,.952,.5318;-4.5676,-1.2364,-.5085;-5.1642,-.0622,-.0617;3.2841,1.3155,2.6979;2.5327,4.506,-1.6903;1.9309,-.5302,-1.352;.5678,-1.6558,-1.5077;3.4441,-2.6119,1.38;3.7178,-1.126,.4478;2.0503,-3.4489,-2.2818;2.3135,-1.9916,-3.2731;5.122,-2.9061,-.4786;3.7216,-3.997,-.631;-1.153,-2.5884,1.0508;1.1496,.2465,1.9583;-1.0931,1.2509,-1.5589;-2.4642,1.5681,1.1383;-2.7241,-2.3005,-.7142;.4753,3.072,-2.0439;-4.8995,1.8599,.8743;-5.1591,-2.0088,-.9834;2.4801,1.3811,3.4366;4.209,1.6929,3.1306;3.4186,.2758,2.3865;1.5985,5.0732,-1.6517;2.5755,3.9203,-2.6128;3.3784,5.1903,-1.6513; 0.2310287 0.1038033 0.0852188 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= 750 750 750 750 750 MxSgAt= 49 MxSgA2= 49. 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= 734 RedAO= T EigKep= 1.01D-06 NBF= 734 NBsUse= 729 1.00D-06 EigRej= 7.48D-07 NBFU= 729 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= 750 749 750 750 750 MxSgAt= 49 MxSgA2= 49. 1 1.74367045e-01 5.34945930e-01 -1.92305470e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 17 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015076233 0.002356892 -0.002061342 0.008801749 0.001745154 -0.008385787 0.005099635 -0.006993114 0.019916731 0.008738541 0.006607202 0.002628859 0.009182541 0.004983026 0.004084388 0.001159977 -0.000544139 0.000552622 -0.004158179 0.004262681 -0.006709608 0.006727130 0.000632199 0.004886081 -0.011525949 0.000449393 -0.007229223 0.006470487 -0.005580110 0.010494984 -0.009979889 0.004470136 -0.012429101 -0.000806983 0.002279389 -0.000520875 -0.001179987 -0.005243149 0.001422549 -0.001234252 -0.001241139 0.001472239 0.002336480 -0.000675659 0.000465516 0.000092945 -0.003005827 0.005229221 -0.002531628 0.001081273 -0.004390615 -0.006362714 -0.001286455 -0.005473445 0.001496620 0.004264919 0.002313726 0.000847582 -0.004670439 -0.002320513 -0.005405452 -0.006009497 0.001233736 -0.002405163 0.002372037 -0.005493907 -0.001075471 0.004730089 0.002068850 -0.001842256 -0.004360756 -0.002386624 0.007421313 -0.001190879 0.001167498 0.003446756 -0.007505519 0.010366575 0.001081200 0.008897134 -0.009356912 0.000979540 0.000319873 0.000772072 -0.000351971 -0.000151241 0.000762205 -0.001348150 -0.000517845 0.000834336 -0.000443798 0.001148187 -0.000977650 0.001289414 -0.001554598 0.001020887 0.001069299 0.000483886 -0.000647846 0.000760132 0.000514165 -0.000795091 -0.001474827 -0.000630393 -0.001583834 0.000948935 -0.000748520 0.000819934 0.000689927 0.000029847 -0.001187277 -0.000779644 -0.000389884 -0.000126648 0.000878069 0.000280658 0.000119428 0.000527227 -0.000586494 -0.000188762 0.000796996 0.000348284 0.000210126 -0.001033125 0.000642347 0.000094455 -0.001122809 -0.000295042 -0.000447958 -0.001789952 0.001052752 -0.000118173 0.001201279 0.001337345 -0.000255032 -0.000062265 -0.000274202 -0.001812499 -0.001604119 -0.000092966 0.001284064 0.000119958 -0.002016797 -0.000421836 0.001431087 0.000275798 0.001099478 0.019916731 0.004336248 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1629.71066135228 -1629.71066308529 -0.000001733012 -1629.71066308808 -0.000000002784 -1629.71066310617 -0.000000018090 -1629.71066310684 -0.000000000672 -1629.71066310694 -0.000000000103 -1629.71066310699 -0.000000000044 -1629.71066310685 0.000000000141 -1629.71066311 8 1.623648256455e+03 -9.054556124512e+03 3.183734553775e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323448101 LenY= 11322868219 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) PT89311.100S 2023-01-18T20:33:18.000 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 45 46 47 48 49 Cl O O O O N C C C C 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 0.343414 -0.251882 -0.465422 -0.223972 -0.253098 0.254080 -0.246209 -0.061010 -0.422837 -0.370812 -0.359548 1.350148 -0.395409 0.970893 0.675729 0.045868 -0.900799 -0.986195 -0.594288 -0.660598 -0.172703 -0.052717 -0.719647 -0.733951 0.710649 -0.280426 -0.253908 0.200261 0.228203 0.196411 0.191702 0.168111 0.190712 0.188912 0.166594 0.193133 0.200572 0.160839 0.175007 0.173313 0.172161 0.180560 0.181933 0.177823 0.182973 0.188057 0.177920 0.178548 0.180904 -0.00000 -101.55974 -19.16280 -19.16095 -19.13586 -19.09948 -14.35398 -10.28580 -10.24322 -10.24212 -10.24047 -10.21732 -10.21720 -10.21554 -10.21436 -10.20424 -10.20341 -10.20199 -10.19634 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1.11096 1.11844 1.12517 1.12652 1.13200 1.14636 1.15552 1.16662 1.17534 1.18780 1.19137 1.20220 1.21214 1.22246 1.23642 1.24078 1.24747 1.25788 1.26516 1.27842 1.28592 1.28661 1.29310 1.29933 1.30966 1.31916 1.32120 1.33689 1.34074 1.35353 1.35863 1.38558 1.39289 1.40064 1.41514 1.42345 1.44496 1.45039 1.45517 1.46971 1.48275 1.48628 1.49546 1.49878 1.50252 1.50956 1.52518 1.52930 1.53255 1.54138 1.54573 1.55299 1.56195 1.56575 1.56884 1.57632 1.58182 1.58776 1.59495 1.59903 1.60852 1.61388 1.61823 1.62108 1.62642 1.63268 1.63811 1.64788 1.65212 1.65902 1.66561 1.67061 1.67747 1.68058 1.68226 1.69016 1.70355 1.70471 1.70782 1.71192 1.71681 1.72013 1.72284 1.72834 1.74024 1.74309 1.74812 1.75609 1.76281 1.77452 1.77945 1.78215 1.78706 1.79086 1.80049 1.81525 1.82619 1.83505 1.84504 1.85529 1.86095 1.87095 1.88062 1.90451 1.90820 1.91110 1.91439 1.92121 1.92527 1.93481 1.94669 1.95045 1.95911 1.96642 1.97056 1.97257 1.97603 1.98343 1.98768 2.01044 2.01988 2.02820 2.03625 2.04118 2.06061 2.06791 2.07561 2.08425 2.09176 2.09572 2.09784 2.11781 2.12684 2.13236 2.13728 2.14904 2.15893 2.16328 2.16897 2.18097 2.20670 2.21315 2.22159 2.22286 2.22914 2.23926 2.24921 2.26293 2.26684 2.27787 2.28372 2.30258 2.30929 2.31326 2.32715 2.33589 2.34053 2.36847 2.39757 2.41399 2.41865 2.43278 2.44328 2.45200 2.45481 2.46421 2.46767 2.47983 2.48655 2.49191 2.50386 2.51957 2.53673 2.54199 2.54930 2.55448 2.55906 2.56506 2.57185 2.57382 2.59996 2.60245 2.60970 2.61874 2.63202 2.63512 2.65948 2.67117 2.67730 2.68532 2.70167 2.70437 2.72565 2.73317 2.73889 2.74088 2.75272 2.75583 2.75872 2.76640 2.77926 2.78445 2.80101 2.81182 2.81854 2.81977 2.82646 2.83553 2.84892 2.85202 2.85503 2.86340 2.86606 2.87509 2.88068 2.89695 2.89759 2.91062 2.92255 2.92751 2.93295 2.93710 2.94195 2.94559 2.95314 2.96148 2.97765 2.99792 3.01318 3.03467 3.03653 3.03877 3.04274 3.05447 3.07208 3.08805 3.09997 3.11537 3.13454 3.13899 3.14537 3.15784 3.17725 3.18063 3.18726 3.19102 3.19738 3.21617 3.22341 3.23734 3.24399 3.27695 3.29244 3.31898 3.33429 3.34832 3.35522 3.36623 3.37276 3.40898 3.42454 3.45382 3.47097 3.50363 3.51259 3.53173 3.57632 3.60281 3.61762 3.63685 3.65588 3.69793 3.73634 3.77330 3.78896 3.79307 3.79896 3.80972 3.83257 3.83946 3.84464 3.85301 3.85850 3.88701 3.98147 3.99120 4.00051 4.03712 4.06199 4.08712 4.11367 4.12193 4.14341 4.15769 4.16060 4.17675 4.20502 4.23576 4.27444 4.31482 4.43651 4.46097 4.83779 4.85953 4.86518 4.99920 5.01734 5.07263 5.11959 5.14208 5.25844 5.33421 5.38294 5.49611 5.63709 5.70110 5.78989 5.85960 9.77348 23.55608 23.69407 23.81130 23.83554 23.87685 23.91449 23.91839 23.92374 23.92755 23.94190 23.94704 23.95439 23.96181 23.97712 24.02965 24.05267 24.09562 24.10786 24.16825 24.17635 24.22793 25.82925 26.11651 26.59649 35.56655 49.91367 49.94064 50.01188 50.03252 215.76464 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 45 46 47 48 49 Cl O O O O N C C C C 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 0.348453 -0.271172 -0.470866 -0.239877 -0.269929 0.234121 -0.215988 -0.083380 -0.496590 -0.343051 -0.308804 1.396436 -0.506120 0.928882 0.756806 0.146567 -0.906269 -1.057839 -0.495849 -0.743170 -0.135514 -0.068993 -0.832281 -0.699691 0.742021 -0.273669 -0.248336 0.203319 0.230080 0.197339 0.191329 0.171953 0.195410 0.191792 0.169598 0.197125 0.201286 0.166091 0.176121 0.175826 0.174758 0.184851 0.185551 0.180077 0.185455 0.191597 0.180015 0.181356 0.183174 -0.00000 2.08010186e-01 6.50115516e-01 -1.96825028e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5287 1.6524 -5.0028 5.2951 -186.4759 -158.4830 -168.3874 0.8620 4.3473 3.6653 -15.3605 12.6324 2.7281 0.8620 4.3473 3.6653 169.2850 48.9590 -26.8304 -7.5866 -25.4220 50.0412 16.1579 69.4074 -89.9026 -38.8594 -11834.1484 -4030.5459 -1662.4626 -45.5710 261.3504 85.5710 -124.2346 62.6937 82.0296 -2419.3315 -2125.1692 -1017.3871 -66.1854 -122.9091 153.7615 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1629.7106631 4.434E-9 4.51E-6 -11.5293889,9.1636371,2.3657518,1.0705864,2.9915385,2.882661 C01 [X(C21H22Cl1N1O4)] 0.2774936 0.7053974 -1.9404483 -0.000007474 0.000000332 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.8268,.357,-.4324;3.8626,-2.4644,-1.947;1.1769,-2.6513,2.1668;3.0971,2.0145,1.7112;2.8482,3.5896,-.3534;1.8831,-2.117,.0691;1.6778,-1.5909,-1.2858;3.303,-2.2581,.4202;2.4712,-2.4175,-2.2892;4.0402,-3.0495,-.6494;.9309,-2.2028,1.0259;-.9127,-.5697,.3996;-.4736,-1.8032,.728;.0033,.5867,.2374;-2.3658,-.3402,.1795;1.076,.7824,1.1259;-.134,1.4528,-.8476;2.0143,1.7801,.9053;-2.9762,.8413,.6256;-3.159,-1.2951,-.4731;1.8795,2.6355,-.2131;.7982,2.4668,-1.0737;-4.3395,1.0585,.4511;-4.5228,-1.0908,-.6626;-5.0971,.0858,-.1933;3.3125,1.1276,2.82;2.7666,4.4753,-1.4805;2.0129,-.5492,-1.3199;.6227,-1.6289,-1.5459;3.3946,-2.7594,1.3806;3.7347,-1.2536,.504;2.0731,-3.4395,-2.34;2.4034,-1.96,-3.2769;5.1112,-3.044,-.4439;3.6847,-4.088,-.6663;-1.1898,-2.5908,.9374;1.1683,.1454,1.9932;-.9528,1.3254,-1.545;-2.3838,1.5975,1.126;-2.7057,-2.2015,-.8562;.679,3.1141,-1.9316;-4.8021,1.9688,.8105;-5.1236,-1.8302,-1.1767;2.4918,1.1935,3.5401;4.2363,1.4639,3.2877;3.4253,.0947,2.4787;1.8483,5.0682,-1.4471;2.8166,3.918,-2.4201;3.6302,5.133,-1.3983; Gaussian 16 GINC-ESTREMERA APULGAR Optimization dimethomorph_Z CONF4 water EM64L-G16RevC.01 141 C1[X(C21H22ClNO4)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 365.68199999999973 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.8268,.357,-.4324;3.8626,-2.4644,-1.947;1.1769,-2.6513,2.1668;3.0971,2.0145,1.7112;2.8482,3.5896,-.3534;1.8831,-2.117,.0691;1.6778,-1.5909,-1.2858;3.303,-2.2581,.4202;2.4712,-2.4175,-2.2892;4.0402,-3.0495,-.6494;.9309,-2.2028,1.0259;-.9127,-.5697,.3996;-.4736,-1.8032,.728;.0033,.5867,.2374;-2.3658,-.3402,.1795;1.076,.7824,1.1259;-.134,1.4528,-.8476;2.0143,1.7801,.9053;-2.9762,.8413,.6256;-3.159,-1.2951,-.4731;1.8795,2.6355,-.2131;.7982,2.4668,-1.0737;-4.3395,1.0585,.4511;-4.5228,-1.0908,-.6626;-5.0971,.0858,-.1933;3.3125,1.1276,2.82;2.7666,4.4753,-1.4805;2.0129,-.5492,-1.3199;.6227,-1.6289,-1.5459;3.3946,-2.7594,1.3806;3.7347,-1.2536,.504;2.0731,-3.4395,-2.3399;2.4034,-1.96,-3.2769;5.1112,-3.044,-.4439;3.6847,-4.088,-.6663;-1.1898,-2.5908,.9374;1.1683,.1454,1.9932;-.9528,1.3254,-1.545;-2.3838,1.5975,1.126;-2.7057,-2.2015,-.8562;.679,3.1141,-1.9316;-4.8021,1.9688,.8105;-5.1236,-1.8302,-1.1767;2.4918,1.1935,3.5401;4.2363,1.4639,3.2877;3.4253,.0947,2.4787;1.8483,5.0682,-1.4471;2.8166,3.918,-2.4201;3.6302,5.133,-1.3983; Optimization dimethomorph_Z CONF4 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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/apulgar/almacen/pesticidas/H/dimethomorph_Z/gaussian/water/CONF4/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 12 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 22 23 23 24 24 26 26 26 27 27 27 25 9 10 11 18 26 21 27 7 8 11 9 28 29 10 30 31 32 33 34 35 13 13 14 15 36 16 17 19 20 18 37 22 38 21 23 39 24 40 22 41 25 42 25 43 44 45 46 47 48 49 1.7671 1.4336 1.4345 1.2503 1.37 1.4361 1.3669 1.4358 1.4679 1.4694 1.3526 1.523 1.0949 1.0874 1.5212 1.0872 1.0965 1.0979 1.0906 1.0905 1.0978 1.4903 1.3499 1.4841 1.4875 1.0849 1.4065 1.3952 1.4026 1.4024 1.3873 1.08 1.3958 1.083 1.4145 1.3915 1.0832 1.392 1.0834 1.3922 1.0813 1.3911 1.0825 1.3908 1.0825 1.0938 1.0886 1.0937 1.0936 1.0936 1.0886 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 9 18 21 7 7 8 6 6 6 9 9 28 6 6 6 10 10 30 2 2 2 7 7 32 2 2 2 8 8 34 3 3 6 13 13 14 11 11 12 12 12 16 12 12 19 14 14 18 14 14 22 4 4 16 15 15 23 15 15 24 5 5 18 17 17 21 19 19 25 20 20 25 1 1 23 4 4 4 44 44 45 5 5 5 47 47 48 2 4 5 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 12 12 12 13 13 13 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 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 10 26 27 8 11 11 9 28 29 28 29 29 10 30 31 30 31 31 7 32 33 32 33 33 8 34 35 34 35 35 6 13 13 14 15 15 12 36 36 16 17 17 19 20 20 18 37 37 22 38 38 16 21 21 23 39 39 24 40 40 18 22 22 21 41 41 25 42 42 25 43 43 23 24 24 44 45 46 45 46 46 47 48 49 48 49 49 110.4551 117.844 118.0883 112.9622 125.2542 120.3399 109.9237 109.0832 110.1178 109.6643 109.2037 108.8299 110.5021 109.6843 108.1031 109.8976 109.8455 108.7679 111.4705 109.4235 106.8697 110.2888 109.6688 109.0331 111.3316 106.8612 109.3807 109.9277 110.2456 109.0105 121.9846 117.6459 120.335 122.5361 119.6525 117.8104 126.8825 112.8875 119.7065 120.6685 120.5299 118.6841 120.531 121.0827 118.3861 121.0274 119.3707 119.6019 120.7447 120.1417 119.0863 124.3403 115.9095 119.7501 121.1955 119.8003 119.0004 121.1663 119.841 118.9821 115.8323 124.8619 119.3045 120.4413 119.3233 120.2315 118.8464 120.5504 120.6032 118.8652 120.5413 120.5897 119.2344 119.2323 121.5315 111.0094 105.5562 110.966 109.5911 109.8585 109.7708 110.9848 110.9443 105.5598 109.9387 109.6541 109.6658 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 10 9 9 9 26 26 18 18 18 27 27 21 21 21 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 6 6 6 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 3 3 6 6 14 14 15 15 13 13 15 15 13 13 14 14 12 12 17 17 12 12 16 16 12 12 20 20 12 12 19 19 14 14 37 37 14 14 38 38 4 4 16 16 15 15 39 39 15 15 40 40 5 5 18 18 19 19 42 42 20 20 43 43 2 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 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 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 9 9 9 10 10 10 18 18 26 26 26 21 21 27 27 27 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 25 25 25 25 25 25 25 25 7 32 33 8 34 35 16 21 44 45 46 18 22 47 48 49 9 28 29 9 28 29 10 30 31 10 30 31 3 13 3 13 2 32 33 2 32 33 2 32 33 2 34 35 2 34 35 2 34 35 12 36 12 36 11 36 11 36 16 17 16 17 19 20 19 20 18 37 18 37 22 38 22 38 23 39 23 39 24 40 24 40 4 21 4 21 21 41 21 41 5 22 5 22 25 42 25 42 25 43 25 43 17 41 17 41 1 24 1 24 1 23 1 23 59.8496 -62.412 179.6657 -59.2179 -179.2642 62.8677 3.2523 -176.8744 -63.9192 177.4115 58.5504 179.3408 -1.0777 61.8645 -60.6754 -179.4017 52.1669 -68.1074 172.5229 -141.5942 98.1314 -21.2383 -51.9616 -173.2722 68.2741 141.0456 19.735 -98.7187 -179.3287 2.8561 -14.0302 168.1546 -55.7416 66.0201 -173.8892 64.1802 -174.058 -53.9674 -176.6491 -54.8874 65.2033 54.8404 173.0566 -66.7434 176.0245 -65.7593 54.4407 -64.3454 53.8708 174.0709 118.2368 -53.3582 -63.8552 124.5499 2.4769 173.5578 -177.8972 -6.8162 -40.8044 135.204 139.5631 -44.4286 141.098 -38.7429 -39.2585 140.9007 173.4829 -6.5662 -2.598 177.3529 -174.0063 4.076 2.0802 -179.8375 -178.6878 0.6039 1.1573 -179.551 179.041 -2.1595 -0.8032 177.9962 -178.755 1.3762 1.2942 -178.5746 -0.356 178.9264 -178.4583 0.824 0.1168 -179.4894 179.9963 0.3901 -0.7746 179.2313 179.9282 -0.0659 0.0787 179.3659 -178.7309 0.5563 179.5332 0.2574 -0.8988 179.8254 -179.4969 0.0171 0.4973 -179.9887 179.8399 0.3259 0.553 -178.9609 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00248 0.00408 0.00469 0.00512 0.00591 0.00776 0.00937 0.01202 0.01319 0.01379 0.01450 0.01549 0.01585 0.01672 0.01745 0.01798 0.01857 0.02022 0.02043 0.02133 0.02246 0.02294 0.02372 0.02457 0.02593 0.02643 0.02709 0.02785 0.02859 0.02875 0.02936 0.03059 0.03830 0.03881 0.04358 0.04542 0.04662 0.04980 0.05304 0.05892 0.06765 0.07615 0.07927 0.08448 0.08477 0.08496 0.08516 0.08621 0.09070 0.09213 0.10176 0.10237 0.10571 0.11208 0.11439 0.11529 0.11805 0.11946 0.11952 0.12215 0.12453 0.12636 0.12679 0.12864 0.15128 0.16382 0.17736 0.17870 0.18019 0.18253 0.18594 0.18604 0.18651 0.18787 0.19045 0.19070 0.19154 0.19317 0.19481 0.19842 0.20141 0.21669 0.22426 0.22820 0.24283 0.24774 0.24828 0.24984 0.25896 0.26817 0.26916 0.27962 0.29026 0.29492 0.30384 0.30813 0.31003 0.31625 0.31805 0.32605 0.32776 0.32865 0.33105 0.33179 0.33260 0.33663 0.33811 0.33879 0.34253 0.34328 0.34684 0.34785 0.34910 0.35374 0.35485 0.35644 0.35780 0.35901 0.36073 0.36107 0.36128 0.36211 0.36380 0.36603 0.39136 0.40947 0.41144 0.42510 0.43943 0.45586 0.45706 0.46037 0.46064 0.46163 0.48891 0.50236 0.53698 0.54314 0.55198 0.65747 0.68971 Angle between quadratic step and forces= 74.39 degrees. 1 2 0.00025904 0.00000003 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 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 3.33930 2.70911 2.71080 2.36277 2.58896 2.71389 2.58302 2.71336 2.77389 2.77678 2.55611 2.87806 2.06897 2.05480 2.87471 2.05458 2.07216 2.07472 2.06087 2.06077 2.07458 2.81622 2.55097 2.80455 2.81106 2.05012 2.65786 2.63645 2.65060 2.65022 2.62158 2.04093 2.63766 2.04656 2.67302 2.62954 2.04693 2.63051 2.04738 2.63089 2.04334 2.62887 2.04562 2.62830 2.04572 2.06699 2.05720 2.06675 2.06654 2.06652 2.05716 1.92781 2.05677 2.06103 1.97156 2.18610 2.10033 1.91853 1.90386 1.92192 1.91400 1.90596 1.89944 1.92863 1.91435 1.88675 1.91808 1.91717 1.89836 1.94553 1.90980 1.86523 1.92490 1.91408 1.90299 1.94310 1.86508 1.90905 1.91860 1.92415 1.90259 2.12903 2.05331 2.10024 2.13866 2.08833 2.05618 2.21452 1.97026 2.08927 2.10606 2.10364 2.07143 2.10366 2.11329 2.06623 2.11233 2.08341 2.08745 2.10739 2.09687 2.07845 2.17015 2.02300 2.09003 2.11526 2.09091 2.07695 2.11475 2.09162 2.07663 2.02166 2.17925 2.08226 2.10210 2.08258 2.09844 2.07426 2.10400 2.10492 2.07459 2.10384 2.10469 2.08103 2.08100 2.12113 1.93748 1.84230 1.93672 1.91273 1.91739 1.91586 1.93705 1.93634 1.84237 1.91879 1.91383 1.91403 1.04457 -1.08929 3.13576 -1.03355 -3.12875 1.09725 0.05676 -3.08704 -1.11560 3.09641 1.02190 3.13009 -0.01881 1.07974 -1.05899 -3.13115 0.91048 -1.18870 3.01109 -2.47129 1.71272 -0.37068 -0.90690 -3.02417 1.19161 2.46171 0.34444 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0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00004 0.00002 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 3.33933 2.70913 2.71081 2.36280 2.58895 2.71390 2.58301 2.71337 2.77391 2.77680 2.55605 2.87805 2.06897 2.05479 2.87471 2.05458 2.07216 2.07472 2.06087 2.06076 2.07458 2.81627 2.55096 2.80457 2.81106 2.05012 2.65785 2.63646 2.65061 2.65023 2.62159 2.04094 2.63767 2.04656 2.67302 2.62954 2.04693 2.63052 2.04738 2.63090 2.04334 2.62887 2.04562 2.62830 2.04572 2.06699 2.05720 2.06674 2.06654 2.06652 2.05716 1.92779 2.05679 2.06104 1.97158 2.18608 2.10033 1.91854 1.90384 1.92191 1.91400 1.90599 1.89943 1.92861 1.91434 1.88677 1.91810 1.91717 1.89834 1.94551 1.90980 1.86523 1.92492 1.91409 1.90297 1.94309 1.86508 1.90906 1.91861 1.92416 1.90258 2.12905 2.05325 2.10028 2.13865 2.08834 2.05618 2.21455 1.97021 2.08929 2.10608 2.10363 2.07143 2.10366 2.11330 2.06622 2.11233 2.08342 2.08743 2.10739 2.09687 2.07844 2.17016 2.02299 2.09003 2.11526 2.09091 2.07694 2.11475 2.09163 2.07662 2.02165 2.17926 2.08225 2.10210 2.08257 2.09844 2.07426 2.10400 2.10493 2.07459 2.10384 2.10469 2.08103 2.08100 2.12113 1.93748 1.84229 1.93672 1.91270 1.91740 1.91588 1.93705 1.93634 1.84236 1.91880 1.91383 1.91403 1.04464 -1.08925 3.13582 -1.03364 -3.12885 1.09716 0.05692 -3.08691 -1.11578 3.09627 1.02173 3.13042 -0.01844 1.07947 -1.05927 -3.13142 0.91043 -1.18874 3.01108 -2.47136 1.71265 -0.37071 -0.90686 -3.02414 1.19166 2.46177 0.34449 -1.72290 -3.12966 0.05013 -0.24468 2.93511 -0.97287 1.15228 -3.03492 1.12015 -3.03789 -0.94191 -3.08311 -0.95796 1.13802 0.95717 3.02043 -1.16487 3.07222 -1.14770 0.95019 -1.12302 0.94024 3.03813 2.06353 -0.93135 -1.11463 2.17367 0.04327 3.02917 -3.10484 -0.11893 -0.71215 2.35973 2.43584 -0.77547 2.46268 -0.67611 -0.68512 2.45928 3.02783 -0.11466 -0.04532 3.09538 -3.03697 0.07115 0.03628 -3.13879 -3.11868 0.01055 0.02018 -3.13377 3.12484 -0.03771 -0.01401 3.10663 -3.11988 0.02403 0.02261 -3.11666 -0.00622 3.12287 -3.11468 0.01440 0.00206 -3.13270 3.14152 0.00676 -0.01351 3.12818 3.14035 -0.00115 0.00137 3.13052 -3.11944 0.00971 3.13345 0.00448 -0.01565 3.13857 -3.13282 0.00030 0.00868 -3.14139 3.13880 0.00568 0.00965 -3.12346 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000002 0.001419 0.000259 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.220047e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 12 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 22 23 23 24 24 26 26 26 27 27 27 25 9 10 11 18 26 21 27 7 8 11 9 28 29 10 30 31 32 33 34 35 13 13 14 15 36 16 17 19 20 18 37 22 38 21 23 39 24 40 22 41 25 42 25 43 44 45 46 47 48 49 1.7671 1.4336 1.4345 1.2503 1.37 1.4361 1.3669 1.4358 1.4679 1.4694 1.3526 1.523 1.0949 1.0874 1.5212 1.0872 1.0965 1.0979 1.0906 1.0905 1.0978 1.4903 1.3499 1.4841 1.4875 1.0849 1.4065 1.3952 1.4026 1.4024 1.3873 1.08 1.3958 1.083 1.4145 1.3915 1.0832 1.392 1.0834 1.3922 1.0813 1.3911 1.0825 1.3908 1.0825 1.0938 1.0886 1.0937 1.0936 1.0936 1.0886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 9 18 21 7 7 8 6 6 6 9 9 28 6 6 6 10 10 30 2 2 2 7 7 32 2 2 2 8 8 34 3 3 6 13 13 14 11 11 12 12 12 16 12 12 19 14 14 18 14 14 22 4 4 16 15 15 23 15 15 24 5 5 18 17 17 21 19 19 25 20 20 25 1 1 23 4 4 4 44 44 45 5 5 5 47 47 48 2 4 5 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 12 12 12 13 13 13 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 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 10 26 27 8 11 11 9 28 29 28 29 29 10 30 31 30 31 31 7 32 33 32 33 33 8 34 35 34 35 35 6 13 13 14 15 15 12 36 36 16 17 17 19 20 20 18 37 37 22 38 38 16 21 21 23 39 39 24 40 40 18 22 22 21 41 41 25 42 42 25 43 43 23 24 24 44 45 46 45 46 46 47 48 49 48 49 49 110.4551 117.844 118.0883 112.9622 125.2542 120.3399 109.9237 109.0832 110.1178 109.6643 109.2037 108.8299 110.5021 109.6843 108.1031 109.8976 109.8455 108.7679 111.4705 109.4235 106.8697 110.2888 109.6688 109.0331 111.3316 106.8612 109.3807 109.9277 110.2456 109.0105 121.9846 117.6459 120.335 122.5361 119.6525 117.8104 126.8825 112.8875 119.7065 120.6685 120.5299 118.6841 120.531 121.0827 118.3861 121.0274 119.3707 119.6019 120.7447 120.1417 119.0863 124.3403 115.9095 119.7501 121.1955 119.8003 119.0004 121.1663 119.841 118.9821 115.8323 124.8619 119.3045 120.4413 119.3233 120.2315 118.8464 120.5504 120.6032 118.8652 120.5413 120.5897 119.2344 119.2323 121.5315 111.0094 105.5562 110.966 109.5911 109.8585 109.7708 110.9848 110.9443 105.5598 109.9387 109.6541 109.6658 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 9 9 9 26 26 18 18 18 27 27 21 21 21 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 6 6 6 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 3 3 6 6 14 14 15 15 13 13 15 15 13 13 14 14 12 12 17 17 12 12 16 16 12 12 20 20 12 12 19 19 14 14 37 37 14 14 38 38 4 4 16 16 15 15 39 39 15 15 40 40 5 5 18 18 19 19 42 42 20 20 43 2 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 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 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 9 9 9 10 10 10 18 18 26 26 26 21 21 27 27 27 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 25 25 25 25 25 25 25 7 32 33 8 34 35 16 21 44 45 46 18 22 47 48 49 9 28 29 9 28 29 10 30 31 10 30 31 3 13 3 13 2 32 33 2 32 33 2 32 33 2 34 35 2 34 35 2 34 35 12 36 12 36 11 36 11 36 16 17 16 17 19 20 19 20 18 37 18 37 22 38 22 38 23 39 23 39 24 40 24 40 4 21 4 21 21 41 21 41 5 22 5 22 25 42 25 42 25 43 25 43 17 41 17 41 1 24 1 24 1 23 1 59.8496 -62.412 179.6657 -59.2179 -179.2642 62.8677 3.2523 -176.8744 -63.9192 177.4115 58.5504 179.3408 -1.0777 61.8645 -60.6754 -179.4017 52.1669 -68.1074 172.5229 -141.5942 98.1314 -21.2383 -51.9616 -173.2722 68.2741 141.0456 19.735 -98.7187 -179.3287 2.8561 -14.0302 168.1546 -55.7416 66.0201 -173.8892 64.1802 -174.058 -53.9674 -176.6491 -54.8874 65.2033 54.8404 173.0566 -66.7434 176.0245 -65.7593 54.4407 -64.3454 53.8708 174.0709 118.2368 -53.3582 -63.8552 124.5499 2.4769 173.5578 -177.8972 -6.8162 -40.8044 135.204 139.5631 -44.4286 141.098 -38.7429 -39.2585 140.9007 173.4829 -6.5662 -2.598 177.3529 -174.0063 4.076 2.0802 -179.8375 -178.6878 0.6039 1.1573 -179.551 179.041 -2.1595 -0.8032 177.9962 -178.755 1.3762 1.2942 -178.5746 -0.356 178.9264 -178.4583 0.824 0.1168 -179.4894 179.9963 0.3901 -0.7746 179.2313 179.9282 -0.0659 0.0787 179.3659 -178.7309 0.5563 179.5332 0.2574 -0.8988 179.8254 -179.4969 0.0171 0.4973 -179.9887 179.8399 0.3259 0.553 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 761 A 734 A 734 1165 761 102 102 2617.5060779566 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0586759877 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 11.158680 0.000000 8.936662 4.916412 0.000000 10.287138 5.833447 5.066036 0.000000 10.201039 6.341875 6.934971 2.608733 0.000000 9.068314 2.846666 2.276969 4.608660 5.803047 0.000000 8.766480 2.443990 3.646343 4.898564 5.392351 1.467877 0.000000 10.496526 2.441216 2.779442 4.468126 5.916154 1.469407 2.448825 0.000000 9.879184 1.433602 4.646064 6.003224 6.322645 2.449046 1.523003 2.838741 0.000000 11.390516 1.434494 4.035890 5.666299 6.751827 2.457459 2.848434 1.521232 2.355922 0.000000 8.298200 4.183459 1.250322 4.790460 6.255507 1.352635 2.505268 2.448824 3.661783 3.632052 0.000000 6.043802 5.647957 3.438339 4.947378 5.657836 3.212456 3.254911 4.541217 4.700549 5.637520 2.541260 0.000000 6.809981 5.137609 2.348069 5.319017 6.425484 2.467131 2.954521 3.816286 4.260611 4.881124 1.490279 1.349914 0.000000 6.866727 5.382739 3.947672 3.712427 4.178516 3.297208 3.141021 4.360430 4.636742 5.504992 3.043572 1.484104 2.485925 0.000000 4.556365 6.915701 4.673495 6.142808 6.550812 4.606823 4.479136 5.989279 5.814357 7.004682 3.879964 1.487546 2.453974 2.544666 0.000000 8.066128 5.267710 3.589392 2.438393 3.634518 3.189742 3.436709 3.834263 4.883532 5.159645 2.990403 2.512000 3.040533 1.406478 3.741878 0.000000 6.794605 5.703098 5.258240 4.159709 3.701848 4.201512 3.569194 5.214489 4.883124 6.142869 4.243579 2.500527 3.633178 1.395150 3.041518 2.410043 0.000000 9.054223 5.437530 4.682921 1.370017 2.356716 3.987912 4.034569 4.266434 5.294673 5.463203 4.129408 3.787371 4.365917 2.431908 4.920120 1.387278 2.791949 0.000000 4.022511 8.019629 5.641061 6.280129 6.514267 5.716134 5.588324 7.005441 6.985017 8.123725 4.969118 2.509996 3.642395 3.015520 1.402639 4.083379 3.259255 5.085745 0.000000 4.022917 7.269207 5.254330 7.406951 7.743428 5.137327 4.913512 6.594081 6.021365 7.412011 4.449457 2.516688 2.985306 3.747802 1.402436 4.980681 4.103864 6.174069 2.409273 0.000000 9.002181 5.739977 5.840223 2.360358 1.366873 4.760870 4.365101 5.135605 5.494865 6.097441 5.083784 4.294782 5.111311 2.814390 5.199200 2.423391 2.419828 1.414502 5.244140 6.395579 0.000000 7.937426 5.871079 6.069529 3.639387 2.445824 4.847088 4.157417 5.552494 5.304104 6.412575 5.121672 3.783925 4.805926 2.426044 4.411402 2.784341 1.395792 2.422145 4.447036 5.492869 1.392206 0.000000 2.731115 9.243132 6.865646 7.602957 7.662698 6.996494 6.800355 8.331156 8.122683 9.397215 6.224447 3.794329 4.817845 4.373650 2.434237 5.464356 4.419120 6.410768 1.391491 2.790556 6.450162 5.541141 0.000000 2.730833 8.593649 6.551856 8.563926 8.736931 6.528726 6.251919 7.986089 7.302209 8.784233 5.816351 3.799072 4.340192 4.910197 2.434161 6.168767 5.076035 7.309852 2.790045 1.392008 7.421414 6.413959 2.427636 0.000000 1.767080 9.479126 7.240453 8.630838 8.685035 7.324219 7.064301 8.742465 8.242468 9.671041 6.562027 4.276730 5.078749 5.143025 2.789287 6.350740 5.189332 7.392499 2.395702 2.396116 7.427944 6.418607 1.391140 1.390835 0.000000 10.676004 5.994112 4.389520 1.436130 4.043220 4.487564 5.188511 4.149929 6.275383 5.478604 4.470260 5.156677 5.225059 4.232392 6.431981 2.826924 5.043414 2.403610 6.666756 7.654690 3.677959 4.824544 8.010643 8.856764 8.993703 0.000000 10.492459 7.041174 8.162061 4.043796 1.435849 6.829394 6.166271 7.017083 6.946441 7.677028 7.365475 6.521061 7.402501 5.070361 7.230914 4.825935 4.236674 3.677305 7.114911 8.332141 2.403776 2.841516 8.118028 9.207948 9.097366 5.477255 0.000000 8.930200 2.735418 4.156311 4.115315 4.331464 2.098624 1.094852 2.759120 2.154175 3.288105 3.067275 3.393549 3.456769 2.784521 4.633024 2.938124 2.973226 3.221300 5.532586 5.293530 3.374145 3.260717 6.787785 6.590962 7.226614 4.651847 5.083255 0.000000 7.789666 3.369775 3.890536 5.477781 5.797261 2.105933 1.087352 3.383065 2.142733 3.808057 2.652982 2.695280 2.530385 2.910776 3.683643 3.627400 3.249213 4.423344 4.875418 3.945053 4.641251 4.126616 5.986153 5.248457 6.122570 5.821918 6.470122 1.774688 0.000000 10.838638 3.373297 2.355458 4.794595 6.604198 2.101783 3.379742 1.087234 3.799661 2.149891 2.550648 4.930525 4.037753 4.899372 6.362261 4.240881 5.929518 4.768434 7.356809 6.966368 5.825857 6.330748 8.675116 8.345343 9.092934 4.145766 7.805259 3.753294 4.186398 0.000000 10.724507 2.736724 3.355734 3.541823 4.997754 2.088754 2.747329 1.096542 3.279209 2.156186 3.005820 4.698566 4.249942 4.168976 6.177037 3.405950 4.911019 3.510519 7.031314 6.962671 4.368162 4.995325 8.398885 8.341073 8.959911 3.348485 6.139707 2.605250 3.745281 1.775283 0.000000 9.862044 2.075428 4.662089 6.870712 7.345439 2.754729 2.164373 3.244515 1.097893 2.622911 3.763345 4.965469 4.309898 5.209256 5.971373 5.552473 5.570704 6.146421 7.253616 5.954662 6.439417 6.173578 8.315246 7.199708 8.273272 7.001407 7.991469 3.065608 2.451973 4.006452 3.953086 0.000000 9.932588 2.037636 5.622769 6.415558 6.288353 3.389800 2.151036 3.816612 1.090567 3.281732 4.554226 5.142588 4.933629 4.959440 6.108675 5.354141 4.897664 5.624059 7.212287 6.264441 5.547955 5.198827 8.275038 7.454036 8.363681 6.894349 6.691233 2.443916 2.505349 4.828424 4.070144 1.782030 0.000000 12.412997 2.038251 4.738017 5.855784 7.009618 3.397513 3.822091 2.152718 3.281371 1.090510 4.510338 6.566662 5.839775 6.303667 7.975302 5.778271 6.920746 5.889221 9.035807 8.453129 6.538659 7.026241 10.341564 9.832451 10.680240 5.593832 7.944349 4.073241 4.833566 2.521210 2.449280 3.602983 4.066061 0.000000 11.415103 2.075611 4.047213 6.575677 7.729455 2.769775 3.262966 2.162213 2.626220 1.097818 3.741824 5.886521 4.945305 6.018477 7.167360 5.808469 6.731765 6.300396 8.386615 7.394182 6.976410 7.173858 9.598122 8.737666 9.734705 6.284603 8.650869 3.968108 4.024509 2.457533 3.066975 2.412257 3.603484 1.781673 0.000000 6.506994 5.819114 2.667628 6.339149 7.494577 3.228195 3.763726 4.534649 4.883025 5.484692 2.157657 2.109668 1.084876 3.465484 2.650033 4.067818 4.544410 5.419537 3.881667 2.746986 6.169144 5.794443 4.845039 3.989817 4.869204 6.135260 8.451569 4.418223 3.221339 4.608901 5.121176 4.701897 5.573954 6.466537 5.345527 0.000000 8.357632 5.440112 2.802136 2.700556 4.493406 3.054758 3.745178 3.578761 5.158027 5.043697 2.550783 2.716877 2.845007 2.152823 4.001961 1.080016 3.387575 2.138034 4.419490 5.184915 3.402075 3.864122 5.792103 6.400831 6.636246 2.499159 5.776607 3.488875 3.996382 3.710736 3.280397 5.696147 5.807899 5.626548 5.597086 3.763282 0.000000 6.056385 6.140935 5.841796 5.242032 4.581911 4.743136 3.935997 5.900366 5.127076 6.698665 4.754548 2.715591 3.896705 2.153304 2.782896 3.397646 1.082992 3.874770 3.006690 3.589300 3.392927 2.142613 3.940249 4.400228 4.531999 6.106133 4.874392 3.515627 3.348157 6.644122 5.728987 5.700146 5.005731 7.554849 7.182162 4.642685 4.290674 0.000000 4.869052 8.059698 5.640412 5.527749 5.790527 5.755086 5.699089 6.906710 7.166244 8.124976 5.043780 2.718186 3.920774 2.740387 2.156582 3.554477 2.996255 4.407374 1.083191 3.394888 4.587610 3.964700 2.137997 3.873203 3.374596 5.961400 6.449923 5.470023 5.156344 7.241385 6.778725 7.566220 7.413386 8.954504 8.506742 4.359242 3.934236 3.042320 0.000000 4.869175 6.663398 4.941185 7.618323 8.039631 4.681941 4.446642 6.143004 5.375901 6.802186 4.094732 2.730370 2.765967 4.038411 2.157028 5.208941 4.468531 6.421374 3.395211 1.083428 6.695845 5.841030 3.873761 2.138457 3.374885 7.798502 8.655376 5.020973 3.447000 6.521412 6.650350 5.154699 5.658692 7.872981 6.665768 2.380449 5.351205 3.998258 4.297140 0.000000 8.135472 6.422967 7.091151 4.508466 2.724387 5.728603 4.853042 6.424674 5.825718 7.136695 6.089333 4.640940 5.708077 3.398376 5.065509 3.865569 2.143759 3.407410 5.006553 6.024776 2.150193 1.081290 5.923511 6.808126 6.749468 5.784407 2.532658 3.946255 4.759023 7.269341 5.860523 6.712640 5.525417 7.731762 7.906085 6.653483 4.945322 2.451851 4.585738 6.392814 0.000000 2.870878 10.115982 7.676779 7.950492 7.906247 7.869907 7.684774 9.149353 9.041524 10.271423 7.093358 4.662650 5.742032 5.032999 3.415391 6.004897 4.980660 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7.439401 8.364668 9.250196 9.399132 6.514472 5.960069 7.418797 9.707290 3.615197 9.273300 11.187598 6.418991 5.982305 6.360646 1.783744 1.783863 0.000000 C21H22ClNO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 365.68199999999973 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.9065,.1518,-.2642;3.8197,-2.411,-1.9663;1.2445,-2.5418,2.2197;3.015,2.1598,1.5677;2.6685,3.6598,-.5383;1.882,-2.0555,.0885;1.6275,-1.5794,-1.2765;3.3137,-2.1446,.407;2.4194,-2.415,-2.2736;4.0469,-2.9488,-.656;.9569,-2.1375,1.072;-.9488,-.5786,.4427;-.4657,-1.788,.7982;-.0714,.5975,.2204;-2.4131,-.3978,.2532;1.0169,.8523,1.0741;-.2612,1.424,-.8875;1.9198,1.8687,.7979;-3.0465,.7795,.6776;-3.194,-1.3955,-.3482;1.732,2.6834,-.343;.6349,2.4564,-1.1694;-4.4196,.952,.5318;-4.5676,-1.2364,-.5085;-5.1642,-.0622,-.0617;3.2841,1.3155,2.6979;2.5327,4.506,-1.6903;1.9309,-.5302,-1.352;.5678,-1.6558,-1.5077;3.4441,-2.6119,1.38;3.7178,-1.126,.4478;2.0503,-3.4489,-2.2818;2.3135,-1.9916,-3.2731;5.122,-2.9061,-.4786;3.7216,-3.997,-.631;-1.153,-2.5884,1.0508;1.1496,.2465,1.9583;-1.0931,1.2509,-1.5589;-2.4642,1.5681,1.1383;-2.7241,-2.3005,-.7142;.4753,3.072,-2.0439;-4.8995,1.8599,.8743;-5.1591,-2.0088,-.9834;2.4801,1.3811,3.4366;4.209,1.6929,3.1306;3.4186,.2758,2.3865;1.5985,5.0732,-1.6517;2.5755,3.9203,-2.6128;3.3784,5.1903,-1.6513; 0.2310287 0.1038033 0.0852188 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= 734 RedAO= T EigKep= 1.01D-06 NBF= 734 NBsUse= 729 1.00D-06 EigRej= 7.48D-07 NBFU= 729 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= 750 749 750 750 750 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1629.71066310686 -1629.71066311 1 1.623648256277e+03 -9.054556126403e+03 3.183734555844e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323448101 LenY= 11322868219 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 15184 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 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= 760000000 NMat= 147 IRICut= 367 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 6.40D-14 1.00D-09 XBig12= 3.77D+02 8.79D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 6.40D-14 1.00D-09 XBig12= 5.03D+01 1.15D+00. 147 vectors produced by pass 2 Test12= 6.40D-14 1.00D-09 XBig12= 6.91D-01 8.79D-02. 147 vectors produced by pass 3 Test12= 6.40D-14 1.00D-09 XBig12= 4.09D-03 6.30D-03. 147 vectors produced by pass 4 Test12= 6.40D-14 1.00D-09 XBig12= 8.52D-06 2.43D-04. 133 vectors produced by pass 5 Test12= 6.40D-14 1.00D-09 XBig12= 1.38D-08 1.23D-05. 55 vectors produced by pass 6 Test12= 6.40D-14 1.00D-09 XBig12= 2.11D-11 3.87D-07. 3 vectors produced by pass 7 Test12= 6.40D-14 1.00D-09 XBig12= 3.18D-14 1.38D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 926 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 427.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 497.877 10.078 424.797 32.431 -29.726 359.361 496.633 14.176 442.008 37.824 -28.790 375.113 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT78181.300S 2023-01-18T23:16:24.000 -101.55974 -19.16280 -19.16095 -19.13586 -19.09948 -14.35398 -10.28580 -10.24322 -10.24212 -10.24047 -10.21732 -10.21720 -10.21554 -10.21436 -10.20424 -10.20341 -10.20199 -10.19634 -10.18937 -10.18918 -10.18790 -10.18688 -10.18656 -10.18191 -10.17779 -10.17751 -10.17579 -9.47432 -7.23872 -7.22930 -7.22890 -1.08184 -1.06110 -1.04998 -1.04070 -0.94319 -0.89991 -0.87312 -0.85005 -0.81364 -0.78133 -0.76815 -0.76311 -0.75505 -0.74694 -0.72153 -0.70503 -0.69818 -0.66553 -0.64240 -0.62782 -0.61091 -0.60666 -0.60457 -0.57389 -0.55548 -0.54351 -0.52555 -0.51715 -0.50652 -0.49364 -0.48747 -0.47996 -0.47910 -0.47563 -0.47511 -0.47086 -0.46211 -0.45956 -0.45678 -0.44989 -0.44293 -0.44015 -0.43620 -0.43198 -0.41655 -0.41294 -0.40445 -0.40277 -0.39508 -0.39122 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2.75583 2.75872 2.76640 2.77926 2.78445 2.80101 2.81182 2.81854 2.81977 2.82646 2.83553 2.84892 2.85202 2.85503 2.86340 2.86606 2.87509 2.88068 2.89695 2.89759 2.91062 2.92255 2.92751 2.93295 2.93710 2.94195 2.94559 2.95314 2.96148 2.97765 2.99792 3.01318 3.03467 3.03653 3.03877 3.04274 3.05447 3.07208 3.08805 3.09997 3.11537 3.13454 3.13899 3.14537 3.15784 3.17725 3.18063 3.18726 3.19102 3.19738 3.21617 3.22341 3.23734 3.24399 3.27695 3.29244 3.31898 3.33429 3.34832 3.35522 3.36623 3.37276 3.40898 3.42454 3.45382 3.47097 3.50363 3.51259 3.53173 3.57632 3.60281 3.61762 3.63685 3.65588 3.69793 3.73634 3.77330 3.78896 3.79307 3.79896 3.80972 3.83257 3.83946 3.84464 3.85301 3.85850 3.88701 3.98147 3.99120 4.00051 4.03712 4.06199 4.08712 4.11367 4.12193 4.14341 4.15769 4.16060 4.17675 4.20502 4.23576 4.27444 4.31482 4.43651 4.46097 4.83779 4.85953 4.86518 4.99920 5.01734 5.07263 5.11959 5.14208 5.25844 5.33421 5.38294 5.49611 5.63709 5.70110 5.78989 5.85960 9.77348 23.55608 23.69407 23.81130 23.83554 23.87685 23.91449 23.91839 23.92374 23.92755 23.94190 23.94704 23.95439 23.96181 23.97712 24.02965 24.05267 24.09562 24.10786 24.16825 24.17635 24.22793 25.82925 26.11651 26.59649 35.56655 49.91367 49.94064 50.01188 50.03252 215.76464 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 45 46 47 48 49 Cl O O O O N C C C C 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 0.348453 -0.271172 -0.470866 -0.239877 -0.269929 0.234121 -0.215988 -0.083381 -0.496590 -0.343051 -0.308804 1.396436 -0.506120 0.928882 0.756806 0.146567 -0.906269 -1.057839 -0.495849 -0.743170 -0.135514 -0.068993 -0.832281 -0.699691 0.742021 -0.273669 -0.248336 0.203319 0.230080 0.197339 0.191329 0.171953 0.195410 0.191792 0.169598 0.197125 0.201286 0.166091 0.176121 0.175827 0.174758 0.184851 0.185551 0.180077 0.185455 0.191597 0.180015 0.181356 0.183174 -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 23 24 25 26 27 Cl O O O O N C C C C C C C C C C C C C C C C C C C C C 0.348453 -0.271172 -0.470866 -0.239877 -0.269929 0.234121 0.217412 0.305288 -0.129227 0.018339 -0.308804 1.396436 -0.308995 0.928882 0.756806 0.347853 -0.740178 -1.057839 -0.319728 -0.567344 -0.135514 0.105765 -0.647430 -0.514141 0.742021 0.283460 0.296210 -0.00000 2.08010003e-01 6.50115289e-01 -1.96825027e+00 4.97877445e+02 1.00777258e+01 4.24796813e+02 3.24306977e+01 -2.97262861e+01 3.59361485e+02 -6.2200 -3.9943 -0.0021 -0.0013 -0.0004 3.6525 24.3653 29.8385 38.4332 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.2342 29.6566 38.4235 39.0825 49.3601 57.0613 79.9684 85.9187 91.4528 109.8022 126.3323 139.8691 162.6751 177.5193 190.7021 214.4642 218.4909 234.6698 262.8663 285.5418 287.8529 292.7490 302.7579 326.6511 337.1651 373.1230 380.9529 393.6381 422.1794 428.1584 444.7376 469.8360 479.8364 493.2758 497.6248 516.8451 559.3850 580.9761 593.6486 615.8291 634.8269 640.4532 657.4089 690.8352 715.0011 727.0571 745.7088 759.5355 768.4292 775.4189 826.8473 836.6596 844.1216 851.4935 861.9599 870.1502 875.2147 901.1914 938.9104 952.9337 969.6055 974.0901 991.5636 997.5715 1023.8010 1024.8749 1031.5068 1037.8823 1076.5672 1084.5374 1093.6539 1110.6002 1135.8761 1140.7557 1148.2701 1171.2025 1171.9534 1172.4788 1199.0323 1208.7123 1209.4540 1210.6545 1234.2201 1242.8190 1251.4033 1267.7557 1279.6431 1296.5268 1306.7375 1315.2332 1327.7757 1328.8940 1346.8339 1362.2241 1365.2669 1394.5952 1399.9645 1419.9564 1424.6172 1440.0570 1462.8046 1468.7876 1473.4406 1477.8251 1478.9570 1482.3627 1482.5474 1482.6052 1491.0262 1491.3858 1491.9820 1514.6827 1532.5706 1556.1872 1599.1682 1605.6335 1623.3136 1630.5611 1646.6773 3004.4953 3006.9794 3022.9793 3024.5103 3027.4414 3038.6667 3094.4826 3096.7774 3109.6096 3111.0329 3144.3605 3145.8396 3146.4251 3148.4363 3169.5086 3186.8685 3187.6867 3188.6947 3204.0161 3205.4942 3213.3321 3220.9406 4.7035 7.0086 4.9012 5.4647 3.6478 4.6404 4.4756 6.9341 3.8447 3.5787 5.3914 4.9195 4.2422 4.6475 5.2836 3.0097 2.7859 3.8681 1.2998 2.7568 2.2616 3.3305 2.2077 3.8152 4.3664 4.8095 5.2322 4.3589 2.9196 2.0097 7.8921 4.9825 3.2511 3.0900 4.1095 5.6514 3.8624 4.1193 4.5894 4.2654 4.0138 6.1881 3.5058 3.2312 5.0616 3.6806 3.6067 3.7878 5.0360 3.9371 1.5963 1.2568 1.9679 2.7485 1.7068 3.5415 1.9178 1.6393 2.7798 1.3661 3.3728 1.3959 1.3635 3.5470 7.8628 4.2311 2.1819 4.8597 2.1506 2.6320 2.8832 3.8521 2.1413 1.4126 2.7742 1.2781 1.3064 1.5187 1.8550 1.1542 1.3550 3.4437 1.8074 1.0973 3.7236 2.3398 1.5302 1.3625 7.6969 1.3895 1.2126 1.2916 7.3283 1.7833 1.3709 1.2942 1.4007 1.3569 2.7329 2.9793 1.8368 1.0921 1.1653 1.2522 1.5931 1.0461 1.1027 1.0441 1.0646 1.0995 1.0860 2.2593 2.6072 5.8815 6.6460 6.6867 5.6577 5.9159 8.2952 1.0694 1.0697 1.0590 1.0326 1.0419 1.0686 1.1081 1.1073 1.0965 1.0978 1.1036 1.1031 1.0958 1.0930 1.0889 1.0895 1.0900 1.0892 1.0949 1.0958 1.0928 1.0905 0.0016 0.0036 0.0043 0.0049 0.0052 0.0089 0.0169 0.0302 0.0189 0.0254 0.0507 0.0567 0.0661 0.0863 0.1132 0.0816 0.0784 0.1255 0.0529 0.1324 0.1104 0.1682 0.1192 0.2398 0.2925 0.3945 0.4474 0.3979 0.3066 0.2171 0.9197 0.6480 0.4410 0.4430 0.5996 0.8895 0.7121 0.8192 0.9529 0.9531 0.9530 1.4955 0.8927 0.9086 1.5246 1.1463 1.1817 1.2875 1.7520 1.3948 0.6430 0.5183 0.8261 1.1741 0.7472 1.5799 0.8655 0.7844 1.4438 0.7309 1.8682 0.7804 0.7898 2.0797 4.8558 2.6185 1.3678 3.0843 1.4686 1.8240 2.0318 2.7994 1.6277 1.0831 2.1551 1.0329 1.0572 1.2301 1.5713 0.9936 1.1678 2.9738 1.6222 0.9986 3.4356 2.2157 1.4763 1.3494 7.7436 1.4162 1.2596 1.3439 7.8322 1.9497 1.5056 1.4830 1.6175 1.6119 3.2679 3.6402 2.3157 1.3881 1.4906 1.6113 2.0531 1.3544 1.4280 1.3522 1.3945 1.4409 1.4243 3.0540 3.6079 8.3920 10.0138 10.1568 8.7841 9.2672 13.2524 5.6876 5.6987 5.7016 5.5656 5.6264 5.8132 6.2518 6.2564 6.2469 6.2599 6.4285 6.4320 6.3917 6.3836 6.4450 6.5191 6.5257 6.5253 6.6226 6.6337 6.6479 6.6658 0.0318 0.5708 1.2907 0.8282 0.2485 2.6576 1.9033 27.2247 8.0549 5.1237 2.6506 1.2767 2.3295 3.8215 3.8777 7.7520 0.5071 14.8188 0.2936 8.3065 8.5818 35.7508 2.4450 10.1680 3.6944 2.5269 0.5276 3.7546 1.0468 2.0622 38.4266 5.8097 5.3066 10.0735 20.5187 12.0417 3.3068 52.1227 30.2789 18.5247 29.1480 2.9668 8.1130 11.9333 5.0376 3.1217 8.0740 1.0275 104.4832 30.9382 77.3651 3.8857 133.6822 8.8565 3.2854 47.6261 117.2312 69.7479 12.9680 0.6653 20.1216 0.1449 0.3608 71.7147 147.6878 64.7727 2.5867 71.8959 98.5094 3.7957 67.6909 134.8824 28.1503 27.8927 345.4727 5.2847 4.9715 28.3627 59.8530 2.4111 1.3462 4.1806 131.6059 4.7929 549.9449 132.8381 350.0861 45.6873 26.2612 1.6202 26.0992 1.0221 30.3518 88.3276 20.6611 12.0576 68.4734 11.6153 16.2380 105.5203 329.9752 17.7078 45.9264 23.3433 101.4745 25.8920 7.4514 7.5009 55.6480 5.6421 32.0064 95.4122 237.9474 1091.9669 12.9884 88.8599 30.8614 68.8904 125.9701 42.2011 108.4662 81.3162 63.2938 40.9723 49.1022 43.9046 36.9096 45.1359 36.4474 23.3714 24.2825 8.1840 9.6598 3.3552 3.4726 9.6619 2.8908 2.9469 1.0863 3.0966 1.0738 -0.04 0.00 0.05 0.04 0.18 -0.00 -0.01 0.01 -0.03 -0.03 -0.06 0.05 0.09 -0.13 -0.03 -0.01 0.05 -0.02 -0.02 0.04 -0.03 -0.00 0.15 -0.01 0.04 0.09 -0.02 0.06 0.19 -0.00 -0.01 0.01 -0.03 -0.03 -0.02 -0.02 -0.02 -0.02 -0.03 -0.02 -0.02 -0.00 -0.03 -0.01 -0.01 -0.05 -0.02 0.03 0.03 -0.04 -0.03 -0.01 -0.05 0.02 -0.01 0.01 -0.04 -0.05 -0.03 0.04 0.05 -0.09 -0.01 0.06 -0.08 -0.04 -0.01 0.02 -0.03 -0.05 -0.02 0.06 -0.03 -0.00 0.03 -0.10 -0.01 0.10 0.18 -0.20 -0.09 -0.08 0.06 -0.02 -0.01 -0.02 -0.04 0.02 0.15 -0.01 -0.07 0.17 -0.01 0.11 0.06 -0.02 0.02 0.08 -0.02 0.06 0.27 0.01 0.13 0.17 -0.00 -0.01 -0.03 -0.03 -0.09 0.00 0.04 0.04 -0.04 -0.05 0.00 0.02 -0.08 -0.06 -0.05 0.07 0.11 -0.10 -0.06 -0.00 0.03 -0.05 -0.07 -0.04 0.10 -0.13 0.05 0.06 -0.11 -0.02 0.12 -0.13 -0.03 0.16 0.21 -0.15 -0.16 0.19 -0.26 -0.05 0.21 -0.24 -0.10 -0.03 0.06 0.20 0.17 -0.04 0.11 -0.11 -0.09 -0.06 -0.10 0.05 0.02 -0.06 0.07 0.03 0.04 -0.05 -0.01 0.14 -0.01 -0.02 0.01 -0.09 0.08 0.19 -0.00 0.02 0.07 -0.08 0.11 -0.03 -0.06 -0.08 0.00 -0.04 -0.14 -0.01 -0.04 -0.14 0.01 -0.04 -0.13 0.00 -0.01 -0.11 -0.03 -0.02 -0.08 0.04 -0.04 -0.13 -0.05 0.02 -0.03 0.05 0.02 -0.10 -0.06 -0.00 -0.03 -0.03 0.02 -0.03 0.02 -0.01 -0.08 0.05 0.05 -0.02 -0.06 0.02 0.05 -0.01 0.04 0.06 -0.11 0.04 0.02 -0.06 0.10 0.06 0.16 -0.02 0.03 0.15 0.01 -0.09 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Gaussian 16 18-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C21H22ClNO4)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 365.68199999999973 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oldchk=/home/apulgar/almacen/pesticidas/H/dimethomorph_Z/gaussian/water/CONF4/o #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 dimethomorph_Z CONF4 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 761 A 734 A 734 1165 761 102 102 2617.5060779566 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0586759877 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 11.158680 0.000000 8.936662 4.916412 0.000000 10.287138 5.833447 5.066036 0.000000 10.201039 6.341875 6.934971 2.608733 0.000000 9.068314 2.846666 2.276969 4.608660 5.803047 0.000000 8.766480 2.443990 3.646343 4.898564 5.392351 1.467877 0.000000 10.496526 2.441216 2.779442 4.468126 5.916154 1.469407 2.448825 0.000000 9.879184 1.433602 4.646064 6.003224 6.322645 2.449046 1.523003 2.838741 0.000000 11.390516 1.434494 4.035890 5.666299 6.751827 2.457459 2.848434 1.521232 2.355922 0.000000 8.298200 4.183459 1.250322 4.790460 6.255507 1.352635 2.505268 2.448824 3.661783 3.632052 0.000000 6.043802 5.647957 3.438339 4.947378 5.657836 3.212456 3.254911 4.541217 4.700549 5.637520 2.541260 0.000000 6.809981 5.137609 2.348069 5.319017 6.425484 2.467131 2.954521 3.816286 4.260611 4.881124 1.490279 1.349914 0.000000 6.866727 5.382739 3.947672 3.712427 4.178516 3.297208 3.141021 4.360430 4.636742 5.504992 3.043572 1.484104 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1.366873 4.760870 4.365101 5.135605 5.494865 6.097441 5.083784 4.294782 5.111311 2.814390 5.199200 2.423391 2.419828 1.414502 5.244140 6.395579 0.000000 7.937426 5.871079 6.069529 3.639387 2.445824 4.847088 4.157417 5.552494 5.304104 6.412575 5.121672 3.783925 4.805926 2.426044 4.411402 2.784341 1.395792 2.422145 4.447036 5.492869 1.392206 0.000000 2.731115 9.243132 6.865646 7.602957 7.662698 6.996494 6.800355 8.331156 8.122683 9.397215 6.224447 3.794329 4.817845 4.373650 2.434237 5.464356 4.419120 6.410768 1.391491 2.790556 6.450162 5.541141 0.000000 2.730833 8.593649 6.551856 8.563926 8.736931 6.528726 6.251919 7.986089 7.302209 8.784233 5.816351 3.799072 4.340192 4.910197 2.434161 6.168767 5.076035 7.309852 2.790045 1.392008 7.421414 6.413959 2.427636 0.000000 1.767080 9.479126 7.240453 8.630838 8.685035 7.324219 7.064301 8.742465 8.242468 9.671041 6.562027 4.276730 5.078749 5.143025 2.789287 6.350740 5.189332 7.392499 2.395702 2.396116 7.427944 6.418607 1.391140 1.390835 0.000000 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10.838638 3.373297 2.355458 4.794595 6.604198 2.101783 3.379742 1.087234 3.799661 2.149891 2.550648 4.930525 4.037753 4.899372 6.362261 4.240881 5.929518 4.768434 7.356809 6.966368 5.825857 6.330748 8.675116 8.345343 9.092934 4.145766 7.805259 3.753294 4.186398 0.000000 10.724507 2.736724 3.355734 3.541823 4.997754 2.088754 2.747329 1.096542 3.279209 2.156186 3.005820 4.698566 4.249942 4.168976 6.177037 3.405950 4.911019 3.510519 7.031314 6.962671 4.368162 4.995325 8.398885 8.341073 8.959911 3.348485 6.139707 2.605250 3.745281 1.775283 0.000000 9.862044 2.075428 4.662089 6.870712 7.345439 2.754729 2.164373 3.244515 1.097893 2.622911 3.763345 4.965469 4.309898 5.209256 5.971373 5.552473 5.570704 6.146421 7.253616 5.954662 6.439417 6.173578 8.315246 7.199708 8.273272 7.001407 7.991469 3.065608 2.451973 4.006452 3.953086 0.000000 9.932588 2.037636 5.622769 6.415558 6.288353 3.389800 2.151036 3.816612 1.090567 3.281732 4.554226 5.142588 4.933629 4.959440 6.108675 5.354141 4.897664 5.624059 7.212287 6.264441 5.547955 5.198827 8.275038 7.454036 8.363681 6.894349 6.691233 2.443916 2.505349 4.828424 4.070144 1.782030 0.000000 12.412997 2.038251 4.738017 5.855784 7.009618 3.397513 3.822091 2.152718 3.281371 1.090510 4.510338 6.566662 5.839775 6.303667 7.975302 5.778271 6.920746 5.889221 9.035807 8.453129 6.538659 7.026241 10.341564 9.832451 10.680240 5.593832 7.944349 4.073241 4.833566 2.521210 2.449280 3.602983 4.066061 0.000000 11.415103 2.075611 4.047213 6.575677 7.729455 2.769775 3.262966 2.162213 2.626220 1.097818 3.741824 5.886521 4.945305 6.018477 7.167360 5.808469 6.731765 6.300396 8.386615 7.394182 6.976410 7.173858 9.598122 8.737666 9.734705 6.284603 8.650869 3.968108 4.024509 2.457533 3.066975 2.412257 3.603484 1.781673 0.000000 6.506994 5.819114 2.667628 6.339149 7.494577 3.228195 3.763726 4.534649 4.883025 5.484692 2.157657 2.109668 1.084876 3.465484 2.650033 4.067818 4.544410 5.419537 3.881667 2.746986 6.169144 5.794443 4.845039 3.989817 4.869204 6.135260 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9.454352 0.000000 11.724110 6.555352 5.248915 2.021416 4.438777 5.359035 6.065837 4.790223 7.020174 5.992497 5.430142 6.244019 6.277663 5.290676 7.516853 3.889133 6.016657 3.273061 7.713248 8.743278 4.379803 5.643365 9.041837 9.942456 10.056220 1.088621 5.827930 5.497784 6.781340 4.709699 3.922394 7.771251 7.627299 5.917040 6.838297 7.169812 3.581364 7.092219 6.965319 8.876812 6.528245 9.385268 10.880646 1.783261 0.000000 10.660638 5.130993 3.562779 2.093470 4.535262 3.616125 4.479623 3.128559 5.473136 4.477672 3.689437 4.856175 4.676437 4.120151 6.246063 2.796906 5.057494 2.703208 6.706077 7.348333 4.011431 5.014834 8.082914 8.628232 8.931485 1.093679 5.941384 4.103572 5.198382 3.058195 2.411057 6.126873 6.196220 4.608190 5.239653 5.557599 2.309190 6.072281 6.150959 7.347385 6.009176 8.601511 9.494820 1.790328 1.785130 0.000000 9.923779 7.813238 8.549940 4.567199 2.093368 7.343490 6.663262 7.699165 7.558678 8.446221 7.734679 6.543615 7.572235 5.130823 7.046594 5.058151 4.166482 4.046346 6.740812 8.155502 2.727916 2.830063 7.613753 8.896044 8.639103 5.990026 1.093566 5.621213 6.809059 8.465120 6.879676 8.557343 7.283703 8.801204 9.371176 8.577594 6.044108 4.675886 6.047808 8.598608 2.328182 7.676613 9.811573 6.348189 6.411816 6.529545 0.000000 10.470238 6.484758 8.178230 4.557360 2.092864 6.594553 5.738587 6.815240 6.346281 7.292386 7.272903 6.480532 7.312187 5.106286 7.193516 5.043369 4.153960 4.033895 7.231793 8.165398 2.719072 2.827112 8.223733 9.057790 9.070289 5.957418 1.093555 4.670297 6.028719 7.704982 6.011485 7.395348 5.954476 7.592103 8.241711 8.347894 6.035363 4.657812 6.708378 8.389819 2.335402 8.501784 9.880941 6.561409 6.373106 6.243922 1.790914 0.000000 11.536493 7.620669 8.906381 4.436007 2.021210 7.600490 7.002518 7.618513 7.690734 8.226941 8.183969 7.509356 8.335066 6.041387 8.270217 5.641213 5.292981 4.377163 8.133837 9.395115 3.272113 3.903061 9.139879 10.283387 10.153370 5.825654 1.088602 5.908343 7.402024 8.370629 6.664657 8.763444 7.439401 8.364668 9.250196 9.399132 6.514472 5.960069 7.418797 9.707290 3.615197 9.273300 11.187598 6.418991 5.982305 6.360646 1.783744 1.783863 0.000000 C21H22ClNO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 365.68199999999973 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.9065,.1518,-.2642;3.8197,-2.411,-1.9663;1.2445,-2.5418,2.2197;3.015,2.1598,1.5677;2.6685,3.6598,-.5383;1.882,-2.0555,.0885;1.6275,-1.5794,-1.2765;3.3137,-2.1446,.407;2.4194,-2.415,-2.2736;4.0469,-2.9488,-.656;.9569,-2.1375,1.072;-.9488,-.5786,.4427;-.4657,-1.788,.7982;-.0714,.5975,.2204;-2.4131,-.3978,.2532;1.0169,.8523,1.0741;-.2612,1.424,-.8875;1.9198,1.8687,.7979;-3.0465,.7795,.6776;-3.194,-1.3955,-.3482;1.732,2.6834,-.343;.6349,2.4564,-1.1694;-4.4196,.952,.5318;-4.5676,-1.2364,-.5085;-5.1642,-.0622,-.0617;3.2841,1.3155,2.6979;2.5327,4.506,-1.6903;1.9309,-.5302,-1.352;.5678,-1.6558,-1.5077;3.4441,-2.6119,1.38;3.7178,-1.126,.4478;2.0503,-3.4489,-2.2818;2.3135,-1.9916,-3.2731;5.122,-2.9061,-.4786;3.7216,-3.997,-.631;-1.153,-2.5884,1.0508;1.1496,.2465,1.9583;-1.0931,1.2509,-1.5589;-2.4642,1.5681,1.1383;-2.7241,-2.3005,-.7142;.4753,3.072,-2.0439;-4.8995,1.8599,.8743;-5.1591,-2.0088,-.9834;2.4801,1.3811,3.4366;4.209,1.6929,3.1306;3.4186,.2758,2.3865;1.5985,5.0732,-1.6517;2.5755,3.9203,-2.6128;3.3784,5.1903,-1.6513; 0.2310287 0.1038033 0.0852188 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= 734 RedAO= T EigKep= 1.01D-06 NBF= 734 NBsUse= 729 1.00D-06 EigRej= 7.48D-07 NBFU= 729 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= 750 749 750 750 750 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1629.71066310697 -1629.71066310668 0.000000000287 -1629.71066311 2 1.623648256387e+03 -9.054556125515e+03 3.183734554846e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323448101 LenY= 11322868219 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. PT916.700S 2023-01-18T23:18:21.000 -101.55974 -19.16280 -19.16095 -19.13586 -19.09948 -14.35398 -10.28580 -10.24322 -10.24212 -10.24047 -10.21732 -10.21720 -10.21554 -10.21436 -10.20424 -10.20341 -10.20199 -10.19634 -10.18937 -10.18918 -10.18790 -10.18688 -10.18656 -10.18191 -10.17779 -10.17751 -10.17579 -9.47432 -7.23872 -7.22930 -7.22890 -1.08184 -1.06110 -1.04998 -1.04070 -0.94319 -0.89991 -0.87312 -0.85005 -0.81364 -0.78133 -0.76815 -0.76311 -0.75505 -0.74694 -0.72153 -0.70503 -0.69818 -0.66553 -0.64240 -0.62782 -0.61091 -0.60666 -0.60457 -0.57389 -0.55548 -0.54351 -0.52555 -0.51715 -0.50652 -0.49364 -0.48747 -0.47996 -0.47910 -0.47563 -0.47511 -0.47086 -0.46211 -0.45956 -0.45678 -0.44989 -0.44293 -0.44015 -0.43620 -0.43198 -0.41655 -0.41294 -0.40445 -0.40277 -0.39508 -0.39122 -0.38308 -0.37331 -0.37264 -0.36774 -0.36182 -0.35769 -0.34947 -0.34160 -0.33715 -0.33285 -0.33045 -0.32539 -0.32259 -0.29979 -0.28441 -0.27427 -0.27144 -0.25548 -0.24952 -0.24136 -0.21460 -0.05995 -0.03057 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0.33632 0.33830 0.34178 0.34478 0.34666 0.34907 0.35418 0.35844 0.36185 0.36353 0.36889 0.37485 0.37796 0.37990 0.38386 0.39103 0.39979 0.40038 0.40309 0.40878 0.41529 0.42828 0.43369 0.43540 0.43806 0.44659 0.45320 0.45549 0.45773 0.46175 0.46762 0.46951 0.47630 0.47693 0.48438 0.49363 0.49424 0.50881 0.51300 0.51581 0.52384 0.52860 0.53154 0.53881 0.54282 0.54718 0.55465 0.55709 0.56048 0.56488 0.57779 0.58045 0.58278 0.58597 0.59294 0.59650 0.60175 0.60706 0.61774 0.62302 0.62731 0.63491 0.63613 0.64090 0.64146 0.64590 0.65240 0.65656 0.65999 0.66139 0.66547 0.66847 0.67295 0.67739 0.68238 0.68684 0.68850 0.69172 0.69794 0.69924 0.70380 0.70911 0.71301 0.71584 0.72228 0.72890 0.73110 0.73649 0.74196 0.74497 0.74676 0.74942 0.75611 0.76114 0.76514 0.77027 0.77754 0.78174 0.78472 0.78916 0.79292 0.80230 0.80464 0.81212 0.81746 0.82303 0.82999 0.83598 0.84582 0.84951 0.85763 0.86053 0.86386 0.86682 0.87418 0.87605 0.88293 0.88600 0.89274 0.90228 0.90751 0.91818 0.92397 0.93431 0.93547 0.94748 0.95502 0.95628 0.96138 0.97302 0.97680 0.97810 0.98649 0.99605 0.99932 1.01115 1.02269 1.02582 1.02710 1.03269 1.04422 1.04568 1.05249 1.05749 1.06338 1.06568 1.07510 1.08220 1.08759 1.09523 1.09796 1.10084 1.11096 1.11844 1.12517 1.12652 1.13200 1.14636 1.15552 1.16662 1.17534 1.18780 1.19137 1.20220 1.21214 1.22246 1.23642 1.24078 1.24747 1.25788 1.26516 1.27842 1.28592 1.28661 1.29310 1.29933 1.30966 1.31916 1.32120 1.33689 1.34074 1.35353 1.35863 1.38558 1.39289 1.40064 1.41514 1.42345 1.44496 1.45039 1.45517 1.46971 1.48275 1.48628 1.49546 1.49878 1.50252 1.50956 1.52518 1.52930 1.53255 1.54138 1.54573 1.55299 1.56195 1.56575 1.56884 1.57632 1.58182 1.58776 1.59495 1.59903 1.60852 1.61388 1.61823 1.62108 1.62642 1.63268 1.63811 1.64788 1.65212 1.65902 1.66561 1.67061 1.67747 1.68058 1.68226 1.69016 1.70355 1.70471 1.70782 1.71192 1.71681 1.72013 1.72284 1.72834 1.74024 1.74309 1.74812 1.75609 1.76281 1.77452 1.77945 1.78215 1.78706 1.79086 1.80049 1.81525 1.82619 1.83505 1.84504 1.85529 1.86095 1.87095 1.88062 1.90451 1.90820 1.91110 1.91439 1.92121 1.92527 1.93481 1.94669 1.95045 1.95911 1.96642 1.97056 1.97257 1.97603 1.98343 1.98768 2.01044 2.01988 2.02820 2.03625 2.04118 2.06061 2.06791 2.07561 2.08425 2.09176 2.09572 2.09784 2.11781 2.12684 2.13236 2.13728 2.14904 2.15893 2.16328 2.16897 2.18097 2.20670 2.21315 2.22159 2.22286 2.22914 2.23926 2.24921 2.26293 2.26684 2.27787 2.28372 2.30258 2.30929 2.31326 2.32715 2.33589 2.34053 2.36847 2.39757 2.41399 2.41865 2.43278 2.44328 2.45200 2.45481 2.46421 2.46767 2.47983 2.48655 2.49191 2.50386 2.51957 2.53673 2.54199 2.54930 2.55448 2.55906 2.56506 2.57185 2.57382 2.59996 2.60245 2.60970 2.61874 2.63202 2.63512 2.65948 2.67117 2.67730 2.68532 2.70167 2.70437 2.72565 2.73317 2.73889 2.74088 2.75272 2.75583 2.75872 2.76640 2.77926 2.78445 2.80101 2.81182 2.81854 2.81977 2.82646 2.83553 2.84892 2.85202 2.85503 2.86340 2.86606 2.87509 2.88068 2.89695 2.89759 2.91062 2.92255 2.92751 2.93295 2.93710 2.94195 2.94559 2.95314 2.96148 2.97765 2.99792 3.01318 3.03467 3.03653 3.03877 3.04274 3.05447 3.07208 3.08805 3.09997 3.11537 3.13454 3.13899 3.14537 3.15784 3.17725 3.18063 3.18726 3.19102 3.19738 3.21617 3.22341 3.23734 3.24399 3.27695 3.29244 3.31898 3.33429 3.34832 3.35522 3.36623 3.37276 3.40898 3.42454 3.45382 3.47097 3.50363 3.51259 3.53173 3.57632 3.60281 3.61762 3.63685 3.65588 3.69793 3.73634 3.77330 3.78896 3.79307 3.79896 3.80972 3.83257 3.83946 3.84464 3.85301 3.85850 3.88701 3.98147 3.99120 4.00051 4.03712 4.06199 4.08712 4.11367 4.12193 4.14341 4.15769 4.16060 4.17675 4.20502 4.23576 4.27444 4.31482 4.43651 4.46097 4.83779 4.85953 4.86518 4.99920 5.01734 5.07263 5.11959 5.14208 5.25844 5.33421 5.38294 5.49611 5.63709 5.70110 5.78989 5.85960 9.77348 23.55608 23.69407 23.81130 23.83554 23.87685 23.91449 23.91839 23.92374 23.92755 23.94190 23.94704 23.95439 23.96181 23.97712 24.02965 24.05267 24.09562 24.10786 24.16825 24.17635 24.22793 25.82925 26.11651 26.59649 35.56655 49.91367 49.94064 50.01188 50.03252 215.76464 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 45 46 47 48 49 Cl O O O O N C C C C 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 0.348453 -0.271172 -0.470866 -0.239877 -0.269929 0.234121 -0.215988 -0.083381 -0.496590 -0.343051 -0.308804 1.396436 -0.506120 0.928882 0.756806 0.146567 -0.906269 -1.057839 -0.495849 -0.743170 -0.135514 -0.068993 -0.832281 -0.699691 0.742021 -0.273669 -0.248336 0.203319 0.230080 0.197339 0.191329 0.171953 0.195410 0.191792 0.169598 0.197125 0.201286 0.166091 0.176121 0.175826 0.174758 0.184851 0.185551 0.180077 0.185455 0.191597 0.180015 0.181356 0.183174 -0.00000 0.5287 1.6524 -5.0028 5.2951 -186.4759 -158.4830 -168.3874 0.8620 4.3473 3.6653 -15.3605 12.6324 2.7281 0.8620 4.3473 3.6653 169.2849 48.9590 -26.8304 -7.5866 -25.4220 50.0412 16.1579 69.4074 -89.9026 -38.8594 -11834.1483 -4030.5459 -1662.4626 -45.5710 261.3504 85.5710 -124.2346 62.6937 82.0296 -2419.3315 -2125.1692 -1017.3871 -66.1854 -122.9091 153.7615 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA APULGAR 2023-01-18T00:00:00.000 0 Wavefunction dimethomorph_Z CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1629.7106631 RMSD=3.112e-09 Dipole=0.2774935,0.7053972,-1.9404482 Quadrupole=-11.5293885,9.1636372,2.3657513,1.0705863,2.9915385,2.8826604 PG=C01 [X(C21H22Cl1N1O4)] 0 -6.8267815979 0.3569954824 -0.4323549066 0 3.8625576521 -2.4643512517 -1.9470037391 0 1.1768749145 -2.6513063 2.1667851568 0 3.0970680519 2.014532674 1.7112366298 0 2.8481852403 3.5896359755 -0.3533692387 0 1.8831150823 -2.1169842167 0.0690934316 0 1.6778263135 -1.5909286166 -1.285817884 0 3.3029570821 -2.2580640367 0.4202369963 0 2.4711887265 -2.4175415655 -2.2892243864 0 4.0402482923 -3.0495296263 -0.6494037376 0 0.930851467 -2.2028476706 1.0258811741 0 -0.9126811836 -0.5696860948 0.3996442201 0 -0.4736103163 -1.8032458284 0.7279940795 0 0.0033433183 0.5866627281 0.2374083813 0 -2.3658284804 -0.3401566515 0.1794767425 0 1.0759657883 0.7823581257 1.1258707736 0 -0.1339981379 1.4528264245 -0.8476452995 0 2.014289555 1.7800697695 0.9052807065 0 -2.9762256886 0.8412723054 0.6256112652 0 -3.1589688773 -1.2950789183 -0.4731175692 0 1.879513521 2.6355114141 -0.2131426594 0 0.7981828449 2.4668213727 -1.0736695539 0 -4.3395274702 1.0585071279 0.4510680846 0 -4.5228146759 -1.0908258072 -0.6625707418 0 -5.09708056 0.0857870856 -0.1932922533 0 3.3125077838 1.1276119106 2.8200316833 0 2.7665609885 4.4753418121 -1.4805454399 0 2.0128793544 -0.549162078 -1.3199053718 0 0.6227177395 -1.6289307493 -1.5458856619 0 3.3946341549 -2.7593857205 1.3806278945 0 3.7346770977 -1.2535689602 0.5039777659 0 2.0731009091 -3.4394618278 -2.3399501881 0 2.4034139341 -1.9600273107 -3.2768592741 0 5.1112045406 -3.0440122412 -0.443892835 0 3.6847108506 -4.0880436249 -0.6663192991 0 -1.1898044186 -2.590757442 0.9373935672 0 1.168343704 0.1454333992 1.9931814045 0 -0.9527619881 1.3253912279 -1.5449669151 0 -2.3837701844 1.5975454134 1.1259618731 0 -2.705698289 -2.2014939303 -0.8562273548 0 0.6789889439 3.1141039352 -1.9315781573 0 -4.8021056514 1.9687890583 0.8105240766 0 -5.123580038 -1.8301594689 -1.1767463027 0 2.4917909691 1.1934648409 3.5400941855 0 4.236259843 1.4638948013 3.287676384 0 3.4253355907 0.0946913984 2.4787425112 0 1.848256574 5.0682009113 -1.4470677653 0 2.8165697727 3.9179833559 -2.4200740279 0 3.6301562822 5.1329844742 -1.3983021259 Gaussian 16 18-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C21H22ClNO4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 365.68199999999973 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.8268,.357,-.4324;3.8626,-2.4644,-1.947;1.1769,-2.6513,2.1668;3.0971,2.0145,1.7112;2.8482,3.5896,-.3534;1.8831,-2.117,.0691;1.6778,-1.5909,-1.2858;3.303,-2.2581,.4202;2.4712,-2.4175,-2.2892;4.0402,-3.0495,-.6494;.9309,-2.2028,1.0259;-.9127,-.5697,.3996;-.4736,-1.8032,.728;.0033,.5867,.2374;-2.3658,-.3402,.1795;1.076,.7824,1.1259;-.134,1.4528,-.8476;2.0143,1.7801,.9053;-2.9762,.8413,.6256;-3.159,-1.2951,-.4731;1.8795,2.6355,-.2131;.7982,2.4668,-1.0737;-4.3395,1.0585,.4511;-4.5228,-1.0908,-.6626;-5.0971,.0858,-.1933;3.3125,1.1276,2.82;2.7666,4.4753,-1.4805;2.0129,-.5492,-1.3199;.6227,-1.6289,-1.5459;3.3946,-2.7594,1.3806;3.7347,-1.2536,.504;2.0731,-3.4395,-2.3399;2.4034,-1.96,-3.2769;5.1112,-3.044,-.4439;3.6847,-4.088,-.6663;-1.1898,-2.5908,.9374;1.1683,.1454,1.9932;-.9528,1.3254,-1.545;-2.3838,1.5975,1.126;-2.7057,-2.2015,-.8562;.679,3.1141,-1.9316;-4.8021,1.9688,.8105;-5.1236,-1.8302,-1.1767;2.4918,1.1935,3.5401;4.2363,1.4639,3.2877;3.4253,.0947,2.4787;1.8483,5.0682,-1.4471;2.8166,3.918,-2.4201;3.6302,5.133,-1.3983; oldchk=/home/apulgar/almacen/pesticidas/H/dimethomorph_Z/gaussian/water/CONF4/o #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 dimethomorph_Z CONF4 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 761 A 734 A 734 1165 761 102 102 2617.5060779566 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0586759877 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 11.158680 0.000000 8.936662 4.916412 0.000000 10.287138 5.833447 5.066036 0.000000 10.201039 6.341875 6.934971 2.608733 0.000000 9.068314 2.846666 2.276969 4.608660 5.803047 0.000000 8.766480 2.443990 3.646343 4.898564 5.392351 1.467877 0.000000 10.496526 2.441216 2.779442 4.468126 5.916154 1.469407 2.448825 0.000000 9.879184 1.433602 4.646064 6.003224 6.322645 2.449046 1.523003 2.838741 0.000000 11.390516 1.434494 4.035890 5.666299 6.751827 2.457459 2.848434 1.521232 2.355922 0.000000 8.298200 4.183459 1.250322 4.790460 6.255507 1.352635 2.505268 2.448824 3.661783 3.632052 0.000000 6.043802 5.647957 3.438339 4.947378 5.657836 3.212456 3.254911 4.541217 4.700549 5.637520 2.541260 0.000000 6.809981 5.137609 2.348069 5.319017 6.425484 2.467131 2.954521 3.816286 4.260611 4.881124 1.490279 1.349914 0.000000 6.866727 5.382739 3.947672 3.712427 4.178516 3.297208 3.141021 4.360430 4.636742 5.504992 3.043572 1.484104 2.485925 0.000000 4.556365 6.915701 4.673495 6.142808 6.550812 4.606823 4.479136 5.989279 5.814357 7.004682 3.879964 1.487546 2.453974 2.544666 0.000000 8.066128 5.267710 3.589392 2.438393 3.634518 3.189742 3.436709 3.834263 4.883532 5.159645 2.990403 2.512000 3.040533 1.406478 3.741878 0.000000 6.794605 5.703098 5.258240 4.159709 3.701848 4.201512 3.569194 5.214489 4.883124 6.142869 4.243579 2.500527 3.633178 1.395150 3.041518 2.410043 0.000000 9.054223 5.437530 4.682921 1.370017 2.356716 3.987912 4.034569 4.266434 5.294673 5.463203 4.129408 3.787371 4.365917 2.431908 4.920120 1.387278 2.791949 0.000000 4.022511 8.019629 5.641061 6.280129 6.514267 5.716134 5.588324 7.005441 6.985017 8.123725 4.969118 2.509996 3.642395 3.015520 1.402639 4.083379 3.259255 5.085745 0.000000 4.022917 7.269207 5.254330 7.406951 7.743428 5.137327 4.913512 6.594081 6.021365 7.412011 4.449457 2.516688 2.985306 3.747802 1.402436 4.980681 4.103864 6.174069 2.409273 0.000000 9.002181 5.739977 5.840223 2.360358 1.366873 4.760870 4.365101 5.135605 5.494865 6.097441 5.083784 4.294782 5.111311 2.814390 5.199200 2.423391 2.419828 1.414502 5.244140 6.395579 0.000000 7.937426 5.871079 6.069529 3.639387 2.445824 4.847088 4.157417 5.552494 5.304104 6.412575 5.121672 3.783925 4.805926 2.426044 4.411402 2.784341 1.395792 2.422145 4.447036 5.492869 1.392206 0.000000 2.731115 9.243132 6.865646 7.602957 7.662698 6.996494 6.800355 8.331156 8.122683 9.397215 6.224447 3.794329 4.817845 4.373650 2.434237 5.464356 4.419120 6.410768 1.391491 2.790556 6.450162 5.541141 0.000000 2.730833 8.593649 6.551856 8.563926 8.736931 6.528726 6.251919 7.986089 7.302209 8.784233 5.816351 3.799072 4.340192 4.910197 2.434161 6.168767 5.076035 7.309852 2.790045 1.392008 7.421414 6.413959 2.427636 0.000000 1.767080 9.479126 7.240453 8.630838 8.685035 7.324219 7.064301 8.742465 8.242468 9.671041 6.562027 4.276730 5.078749 5.143025 2.789287 6.350740 5.189332 7.392499 2.395702 2.396116 7.427944 6.418607 1.391140 1.390835 0.000000 10.676004 5.994112 4.389520 1.436130 4.043220 4.487564 5.188511 4.149929 6.275383 5.478604 4.470260 5.156677 5.225059 4.232392 6.431981 2.826924 5.043414 2.403610 6.666756 7.654690 3.677959 4.824544 8.010643 8.856764 8.993703 0.000000 10.492459 7.041174 8.162061 4.043796 1.435849 6.829394 6.166271 7.017083 6.946441 7.677028 7.365475 6.521061 7.402501 5.070361 7.230914 4.825935 4.236674 3.677305 7.114911 8.332141 2.403776 2.841516 8.118028 9.207948 9.097366 5.477255 0.000000 8.930200 2.735418 4.156311 4.115315 4.331464 2.098624 1.094852 2.759120 2.154175 3.288105 3.067275 3.393549 3.456769 2.784521 4.633024 2.938124 2.973226 3.221300 5.532586 5.293530 3.374145 3.260717 6.787785 6.590962 7.226614 4.651847 5.083255 0.000000 7.789666 3.369775 3.890536 5.477781 5.797261 2.105933 1.087352 3.383065 2.142733 3.808057 2.652982 2.695280 2.530385 2.910776 3.683643 3.627400 3.249213 4.423344 4.875418 3.945053 4.641251 4.126616 5.986153 5.248457 6.122570 5.821918 6.470122 1.774688 0.000000 10.838638 3.373297 2.355458 4.794595 6.604198 2.101783 3.379742 1.087234 3.799661 2.149891 2.550648 4.930525 4.037753 4.899372 6.362261 4.240881 5.929518 4.768434 7.356809 6.966368 5.825857 6.330748 8.675116 8.345343 9.092934 4.145766 7.805259 3.753294 4.186398 0.000000 10.724507 2.736724 3.355734 3.541823 4.997754 2.088754 2.747329 1.096542 3.279209 2.156186 3.005820 4.698566 4.249942 4.168976 6.177037 3.405950 4.911019 3.510519 7.031314 6.962671 4.368162 4.995325 8.398885 8.341073 8.959911 3.348485 6.139707 2.605250 3.745281 1.775283 0.000000 9.862044 2.075428 4.662089 6.870712 7.345439 2.754729 2.164373 3.244515 1.097893 2.622911 3.763345 4.965469 4.309898 5.209256 5.971373 5.552473 5.570704 6.146421 7.253616 5.954662 6.439417 6.173578 8.315246 7.199708 8.273272 7.001407 7.991469 3.065608 2.451973 4.006452 3.953086 0.000000 9.932588 2.037636 5.622769 6.415558 6.288353 3.389800 2.151036 3.816612 1.090567 3.281732 4.554226 5.142588 4.933629 4.959440 6.108675 5.354141 4.897664 5.624059 7.212287 6.264441 5.547955 5.198827 8.275038 7.454036 8.363681 6.894349 6.691233 2.443916 2.505349 4.828424 4.070144 1.782030 0.000000 12.412997 2.038251 4.738017 5.855784 7.009618 3.397513 3.822091 2.152718 3.281371 1.090510 4.510338 6.566662 5.839775 6.303667 7.975302 5.778271 6.920746 5.889221 9.035807 8.453129 6.538659 7.026241 10.341564 9.832451 10.680240 5.593832 7.944349 4.073241 4.833566 2.521210 2.449280 3.602983 4.066061 0.000000 11.415103 2.075611 4.047213 6.575677 7.729455 2.769775 3.262966 2.162213 2.626220 1.097818 3.741824 5.886521 4.945305 6.018477 7.167360 5.808469 6.731765 6.300396 8.386615 7.394182 6.976410 7.173858 9.598122 8.737666 9.734705 6.284603 8.650869 3.968108 4.024509 2.457533 3.066975 2.412257 3.603484 1.781673 0.000000 6.506994 5.819114 2.667628 6.339149 7.494577 3.228195 3.763726 4.534649 4.883025 5.484692 2.157657 2.109668 1.084876 3.465484 2.650033 4.067818 4.544410 5.419537 3.881667 2.746986 6.169144 5.794443 4.845039 3.989817 4.869204 6.135260 8.451569 4.418223 3.221339 4.608901 5.121176 4.701897 5.573954 6.466537 5.345527 0.000000 8.357632 5.440112 2.802136 2.700556 4.493406 3.054758 3.745178 3.578761 5.158027 5.043697 2.550783 2.716877 2.845007 2.152823 4.001961 1.080016 3.387575 2.138034 4.419490 5.184915 3.402075 3.864122 5.792103 6.400831 6.636246 2.499159 5.776607 3.488875 3.996382 3.710736 3.280397 5.696147 5.807899 5.626548 5.597086 3.763282 0.000000 6.056385 6.140935 5.841796 5.242032 4.581911 4.743136 3.935997 5.900366 5.127076 6.698665 4.754548 2.715591 3.896705 2.153304 2.782896 3.397646 1.082992 3.874770 3.006690 3.589300 3.392927 2.142613 3.940249 4.400228 4.531999 6.106133 4.874392 3.515627 3.348157 6.644122 5.728987 5.700146 5.005731 7.554849 7.182162 4.642685 4.290674 0.000000 4.869052 8.059698 5.640412 5.527749 5.790527 5.755086 5.699089 6.906710 7.166244 8.124976 5.043780 2.718186 3.920774 2.740387 2.156582 3.554477 2.996255 4.407374 1.083191 3.394888 4.587610 3.964700 2.137997 3.873203 3.374596 5.961400 6.449923 5.470023 5.156344 7.241385 6.778725 7.566220 7.413386 8.954504 8.506742 4.359242 3.934236 3.042320 0.000000 4.869175 6.663398 4.941185 7.618323 8.039631 4.681941 4.446642 6.143004 5.375901 6.802186 4.094732 2.730370 2.765967 4.038411 2.157028 5.208941 4.468531 6.421374 3.395211 1.083428 6.695845 5.841030 3.873761 2.138457 3.374885 7.798502 8.655376 5.020973 3.447000 6.521412 6.650350 5.154699 5.658692 7.872981 6.665768 2.380449 5.351205 3.998258 4.297140 0.000000 8.135472 6.422967 7.091151 4.508466 2.724387 5.728603 4.853042 6.424674 5.825718 7.136695 6.089333 4.640940 5.708077 3.398376 5.065509 3.865569 2.143759 3.407410 5.006553 6.024776 2.150193 1.081290 5.923511 6.808126 6.749468 5.784407 2.532658 3.946255 4.759023 7.269341 5.860523 6.712640 5.525417 7.731762 7.906085 6.653483 4.945322 2.451851 4.585738 6.392814 0.000000 2.870878 10.115982 7.676779 7.950492 7.906247 7.869907 7.684774 9.149353 9.041524 10.271423 7.093358 4.662650 5.742032 5.032999 3.415391 6.004897 4.980660 6.819665 2.153909 3.873044 6.792382 5.929709 1.082497 3.407236 2.154148 8.401943 8.295572 7.571184 6.922786 9.479831 9.129853 9.297480 9.168523 11.179242 10.530543 5.818443 6.353705 4.558481 2.466915 4.956233 6.234843 0.000000 2.870307 9.041359 7.179778 9.523716 9.674770 7.122371 6.806486 8.587199 7.698256 9.259628 6.453418 4.669633 5.025035 5.841764 3.415354 7.110672 5.981825 8.265457 3.872489 2.154322 8.361463 7.317236 3.407185 1.082548 2.153772 9.792355 10.104750 7.251931 5.761657 8.942237 9.034711 7.465595 7.815560 10.332537 9.107391 4.530197 7.317084 5.242977 4.955621 2.467139 7.660634 4.299372 0.000000 10.164439 6.735493 4.289201 2.094095 4.585598 4.835019 5.630703 4.722769 6.857168 6.160569 4.504746 4.955962 5.067720 4.179511 6.102640 2.828788 5.119990 2.741232 6.206243 7.364089 4.067084 5.077062 7.498480 8.490293 8.529718 1.093802 6.004418 5.185142 6.109545 4.593849 4.092767 7.497615 7.511536 6.378847 6.856479 5.886300 2.289721 6.143305 5.455494 7.607055 6.075714 7.826405 9.454352 0.000000 11.724110 6.555352 5.248915 2.021416 4.438777 5.359035 6.065837 4.790223 7.020174 5.992497 5.430142 6.244019 6.277663 5.290676 7.516853 3.889133 6.016657 3.273061 7.713248 8.743278 4.379803 5.643365 9.041837 9.942456 10.056220 1.088621 5.827930 5.497784 6.781340 4.709699 3.922394 7.771251 7.627299 5.917040 6.838297 7.169812 3.581364 7.092219 6.965319 8.876812 6.528245 9.385268 10.880646 1.783261 0.000000 10.660638 5.130993 3.562779 2.093470 4.535262 3.616125 4.479623 3.128559 5.473136 4.477672 3.689437 4.856175 4.676437 4.120151 6.246063 2.796906 5.057494 2.703208 6.706077 7.348333 4.011431 5.014834 8.082914 8.628232 8.931485 1.093679 5.941384 4.103572 5.198382 3.058195 2.411057 6.126873 6.196220 4.608190 5.239653 5.557599 2.309190 6.072281 6.150959 7.347385 6.009176 8.601511 9.494820 1.790328 1.785130 0.000000 9.923779 7.813238 8.549940 4.567199 2.093368 7.343490 6.663262 7.699165 7.558678 8.446221 7.734679 6.543615 7.572235 5.130823 7.046594 5.058151 4.166482 4.046346 6.740812 8.155502 2.727916 2.830063 7.613753 8.896044 8.639103 5.990026 1.093566 5.621213 6.809059 8.465120 6.879676 8.557343 7.283703 8.801204 9.371176 8.577594 6.044108 4.675886 6.047808 8.598608 2.328182 7.676613 9.811573 6.348189 6.411816 6.529545 0.000000 10.470238 6.484758 8.178230 4.557360 2.092864 6.594553 5.738587 6.815240 6.346281 7.292386 7.272903 6.480532 7.312187 5.106286 7.193516 5.043369 4.153960 4.033895 7.231793 8.165398 2.719072 2.827112 8.223733 9.057790 9.070289 5.957418 1.093555 4.670297 6.028719 7.704982 6.011485 7.395348 5.954476 7.592103 8.241711 8.347894 6.035363 4.657812 6.708378 8.389819 2.335402 8.501784 9.880941 6.561409 6.373106 6.243922 1.790914 0.000000 11.536493 7.620669 8.906381 4.436007 2.021210 7.600490 7.002518 7.618513 7.690734 8.226941 8.183969 7.509356 8.335066 6.041387 8.270217 5.641213 5.292981 4.377163 8.133837 9.395115 3.272113 3.903061 9.139879 10.283387 10.153370 5.825654 1.088602 5.908343 7.402024 8.370629 6.664657 8.763444 7.439401 8.364668 9.250196 9.399132 6.514472 5.960069 7.418797 9.707290 3.615197 9.273300 11.187598 6.418991 5.982305 6.360646 1.783744 1.783863 0.000000 C21H22ClNO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 365.68199999999973 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.9065,.1518,-.2642;3.8197,-2.411,-1.9663;1.2445,-2.5418,2.2197;3.015,2.1598,1.5677;2.6685,3.6598,-.5383;1.882,-2.0555,.0885;1.6275,-1.5794,-1.2765;3.3137,-2.1446,.407;2.4194,-2.415,-2.2736;4.0469,-2.9488,-.656;.9569,-2.1375,1.072;-.9488,-.5786,.4427;-.4657,-1.788,.7982;-.0714,.5975,.2204;-2.4131,-.3978,.2532;1.0169,.8523,1.0741;-.2612,1.424,-.8875;1.9198,1.8687,.7979;-3.0465,.7795,.6776;-3.194,-1.3955,-.3482;1.732,2.6834,-.343;.6349,2.4564,-1.1694;-4.4196,.952,.5318;-4.5676,-1.2364,-.5085;-5.1642,-.0622,-.0617;3.2841,1.3155,2.6979;2.5327,4.506,-1.6903;1.9309,-.5302,-1.352;.5678,-1.6558,-1.5077;3.4441,-2.6119,1.38;3.7178,-1.126,.4478;2.0503,-3.4489,-2.2818;2.3135,-1.9916,-3.2731;5.122,-2.9061,-.4786;3.7216,-3.997,-.631;-1.153,-2.5884,1.0508;1.1496,.2465,1.9583;-1.0931,1.2509,-1.5589;-2.4642,1.5681,1.1383;-2.7241,-2.3005,-.7142;.4753,3.072,-2.0439;-4.8995,1.8599,.8743;-5.1591,-2.0088,-.9834;2.4801,1.3811,3.4366;4.209,1.6929,3.1306;3.4186,.2758,2.3865;1.5985,5.0732,-1.6517;2.5755,3.9203,-2.6128;3.3784,5.1903,-1.6513; 0.2310287 0.1038033 0.0852188 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= 734 RedAO= T EigKep= 1.01D-06 NBF= 734 NBsUse= 729 1.00D-06 EigRej= 7.48D-07 NBFU= 729 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= 750 749 750 750 750 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1629.71066310696 -1629.71066310679 0.000000000173 -1629.71066311 2 1.623648256387e+03 -9.054556125515e+03 3.183734554846e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323448101 LenY= 11322868219 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 3.6800 336.91 0.1405 0.000 102 103 0.69760 -1629.57542403 2 Singlet-A 4.2855 289.31 0.1447 0.000 100 103 0.20448 101 103 0.60156 102 104 -0.25486 3 Singlet-A 4.4034 281.56 0.0256 0.000 101 103 0.26452 102 104 0.62602 4 Singlet-A 4.5565 272.10 0.2315 0.000 99 103 0.16880 100 103 0.60737 101 103 -0.21809 102 105 -0.14560 5 Singlet-A 4.6077 269.08 0.0194 0.000 99 103 0.47317 100 103 -0.25417 102 104 0.10230 102 105 -0.39029 102 106 -0.15295 6 Singlet-A 4.7241 262.45 0.2887 0.000 99 103 0.41916 101 104 -0.11731 102 105 0.52795 7 Singlet-A 4.8698 254.60 0.0737 0.000 98 103 0.46611 99 103 0.19692 100 104 -0.19296 101 104 0.30589 101 105 0.11564 102 104 0.11431 102 106 0.22326 8 Singlet-A 4.9330 251.34 0.0082 0.000 95 103 0.11078 97 103 0.62345 101 104 -0.12111 9 Singlet-A 4.9496 250.49 0.0067 0.000 98 103 -0.19431 99 103 0.10377 99 105 0.10803 101 104 -0.19272 101 105 0.15749 102 106 0.55596 10 Singlet-A 5.1452 240.97 0.0311 0.000 101 105 -0.20685 102 107 0.63057 102 108 -0.11190 102 110 -0.10560 PT26165.100S 2023-01-19T00:12:58.000 -101.55974 -19.16280 -19.16095 -19.13586 -19.09948 -14.35398 -10.28580 -10.24322 -10.24212 -10.24047 -10.21732 -10.21720 -10.21554 -10.21436 -10.20424 -10.20341 -10.20199 -10.19634 -10.18937 -10.18918 -10.18790 -10.18688 -10.18656 -10.18191 -10.17779 -10.17751 -10.17579 -9.47432 -7.23872 -7.22930 -7.22890 -1.08184 -1.06110 -1.04998 -1.04070 -0.94319 -0.89991 -0.87312 -0.85005 -0.81364 -0.78133 -0.76815 -0.76311 -0.75505 -0.74694 -0.72153 -0.70503 -0.69818 -0.66553 -0.64240 -0.62782 -0.61091 -0.60666 -0.60457 -0.57389 -0.55548 -0.54351 -0.52555 -0.51715 -0.50652 -0.49364 -0.48747 -0.47996 -0.47910 -0.47563 -0.47511 -0.47086 -0.46211 -0.45956 -0.45678 -0.44989 -0.44293 -0.44015 -0.43620 -0.43198 -0.41655 -0.41294 -0.40445 -0.40277 -0.39508 -0.39122 -0.38308 -0.37331 -0.37264 -0.36774 -0.36182 -0.35769 -0.34947 -0.34160 -0.33715 -0.33285 -0.33045 -0.32539 -0.32259 -0.29979 -0.28441 -0.27427 -0.27144 -0.25548 -0.24952 -0.24136 -0.21460 -0.05995 -0.03057 -0.02191 -0.00883 -0.00105 0.00704 0.00741 0.01138 0.01600 0.01955 0.02406 0.02923 0.03201 0.03248 0.03751 0.04112 0.04263 0.04566 0.04880 0.05376 0.05661 0.05990 0.06135 0.06422 0.06888 0.07234 0.07415 0.07677 0.08009 0.08452 0.08839 0.09240 0.09293 0.09657 0.10124 0.10537 0.10587 0.10970 0.11305 0.11468 0.11876 0.12251 0.12361 0.12495 0.12793 0.13041 0.13208 0.13485 0.13588 0.14120 0.14325 0.14686 0.14786 0.14993 0.15351 0.15765 0.16220 0.16448 0.16620 0.16908 0.16982 0.17438 0.17714 0.17831 0.18204 0.18421 0.18682 0.18831 0.18943 0.19411 0.19656 0.19799 0.20046 0.20274 0.20573 0.20876 0.20909 0.21227 0.21453 0.21609 0.21705 0.22119 0.22274 0.22383 0.22605 0.22806 0.22891 0.23246 0.23517 0.23728 0.23849 0.24323 0.24502 0.24660 0.25240 0.25273 0.25606 0.25850 0.25959 0.26569 0.26706 0.26862 0.27109 0.27145 0.27565 0.27901 0.28016 0.28467 0.28803 0.29002 0.29294 0.29548 0.29752 0.29807 0.30302 0.30604 0.30968 0.31421 0.31599 0.31918 0.32243 0.32479 0.32697 0.32810 0.32985 0.33285 0.33632 0.33830 0.34178 0.34478 0.34666 0.34907 0.35418 0.35844 0.36185 0.36353 0.36889 0.37485 0.37796 0.37990 0.38386 0.39103 0.39979 0.40038 0.40309 0.40878 0.41529 0.42828 0.43369 0.43540 0.43806 0.44659 0.45320 0.45549 0.45773 0.46175 0.46762 0.46951 0.47630 0.47693 0.48438 0.49363 0.49424 0.50881 0.51300 0.51581 0.52384 0.52860 0.53154 0.53881 0.54282 0.54718 0.55465 0.55709 0.56048 0.56488 0.57779 0.58045 0.58278 0.58597 0.59294 0.59650 0.60175 0.60706 0.61774 0.62302 0.62731 0.63491 0.63613 0.64090 0.64146 0.64590 0.65240 0.65656 0.65999 0.66139 0.66547 0.66847 0.67295 0.67739 0.68238 0.68684 0.68850 0.69172 0.69794 0.69924 0.70380 0.70911 0.71301 0.71584 0.72228 0.72890 0.73110 0.73649 0.74196 0.74497 0.74676 0.74942 0.75611 0.76114 0.76514 0.77027 0.77754 0.78174 0.78472 0.78916 0.79292 0.80230 0.80464 0.81212 0.81746 0.82303 0.82999 0.83598 0.84582 0.84951 0.85763 0.86053 0.86386 0.86682 0.87418 0.87605 0.88293 0.88600 0.89274 0.90228 0.90751 0.91818 0.92397 0.93431 0.93547 0.94748 0.95502 0.95628 0.96138 0.97302 0.97680 0.97810 0.98649 0.99605 0.99932 1.01115 1.02269 1.02582 1.02710 1.03269 1.04422 1.04568 1.05249 1.05749 1.06338 1.06568 1.07510 1.08220 1.08759 1.09523 1.09796 1.10084 1.11096 1.11844 1.12517 1.12652 1.13200 1.14636 1.15552 1.16662 1.17534 1.18780 1.19137 1.20220 1.21214 1.22246 1.23642 1.24078 1.24747 1.25788 1.26516 1.27842 1.28592 1.28661 1.29310 1.29933 1.30966 1.31916 1.32120 1.33689 1.34074 1.35353 1.35863 1.38558 1.39289 1.40064 1.41514 1.42345 1.44496 1.45039 1.45517 1.46971 1.48275 1.48628 1.49546 1.49878 1.50252 1.50956 1.52518 1.52930 1.53255 1.54138 1.54573 1.55299 1.56195 1.56575 1.56884 1.57632 1.58182 1.58776 1.59495 1.59903 1.60852 1.61388 1.61823 1.62108 1.62642 1.63268 1.63811 1.64788 1.65212 1.65902 1.66561 1.67061 1.67747 1.68058 1.68226 1.69016 1.70355 1.70471 1.70782 1.71192 1.71681 1.72013 1.72284 1.72834 1.74024 1.74309 1.74812 1.75609 1.76281 1.77452 1.77945 1.78215 1.78706 1.79086 1.80049 1.81525 1.82619 1.83505 1.84504 1.85529 1.86095 1.87095 1.88062 1.90451 1.90820 1.91110 1.91439 1.92121 1.92527 1.93481 1.94669 1.95045 1.95911 1.96642 1.97056 1.97257 1.97603 1.98343 1.98768 2.01044 2.01988 2.02820 2.03625 2.04118 2.06061 2.06791 2.07561 2.08425 2.09176 2.09572 2.09784 2.11781 2.12684 2.13236 2.13728 2.14904 2.15893 2.16328 2.16897 2.18097 2.20670 2.21315 2.22159 2.22286 2.22914 2.23926 2.24921 2.26293 2.26684 2.27787 2.28372 2.30258 2.30929 2.31326 2.32715 2.33589 2.34053 2.36847 2.39757 2.41399 2.41865 2.43278 2.44328 2.45200 2.45481 2.46421 2.46767 2.47983 2.48655 2.49191 2.50386 2.51957 2.53673 2.54199 2.54930 2.55448 2.55906 2.56506 2.57185 2.57382 2.59996 2.60245 2.60970 2.61874 2.63202 2.63512 2.65948 2.67117 2.67730 2.68532 2.70167 2.70437 2.72565 2.73317 2.73889 2.74088 2.75272 2.75583 2.75872 2.76640 2.77926 2.78445 2.80101 2.81182 2.81854 2.81977 2.82646 2.83553 2.84892 2.85202 2.85503 2.86340 2.86606 2.87509 2.88068 2.89695 2.89759 2.91062 2.92255 2.92751 2.93295 2.93710 2.94195 2.94559 2.95314 2.96148 2.97765 2.99792 3.01318 3.03467 3.03653 3.03877 3.04274 3.05447 3.07208 3.08805 3.09997 3.11537 3.13454 3.13899 3.14537 3.15784 3.17725 3.18063 3.18726 3.19102 3.19738 3.21617 3.22341 3.23734 3.24399 3.27695 3.29244 3.31898 3.33429 3.34832 3.35522 3.36623 3.37276 3.40898 3.42454 3.45382 3.47097 3.50363 3.51259 3.53173 3.57632 3.60281 3.61762 3.63685 3.65588 3.69793 3.73634 3.77330 3.78896 3.79307 3.79896 3.80972 3.83257 3.83946 3.84464 3.85301 3.85850 3.88701 3.98147 3.99120 4.00051 4.03712 4.06199 4.08712 4.11367 4.12193 4.14341 4.15769 4.16060 4.17675 4.20502 4.23576 4.27444 4.31482 4.43651 4.46097 4.83779 4.85953 4.86518 4.99920 5.01734 5.07263 5.11959 5.14208 5.25844 5.33421 5.38294 5.49611 5.63709 5.70110 5.78989 5.85960 9.77348 23.55608 23.69407 23.81130 23.83554 23.87685 23.91449 23.91839 23.92374 23.92755 23.94190 23.94704 23.95439 23.96181 23.97712 24.02965 24.05267 24.09562 24.10786 24.16825 24.17635 24.22793 25.82925 26.11651 26.59649 35.56655 49.91367 49.94064 50.01188 50.03252 215.76464 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 45 46 47 48 49 Cl O O O O N C C C C 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 0.348453 -0.271172 -0.470866 -0.239877 -0.269929 0.234121 -0.215988 -0.083381 -0.496590 -0.343051 -0.308804 1.396436 -0.506120 0.928882 0.756806 0.146567 -0.906269 -1.057839 -0.495849 -0.743170 -0.135514 -0.068993 -0.832281 -0.699691 0.742021 -0.273669 -0.248336 0.203319 0.230080 0.197339 0.191329 0.171953 0.195410 0.191792 0.169598 0.197125 0.201286 0.166091 0.176121 0.175826 0.174758 0.184851 0.185551 0.180077 0.185455 0.191597 0.180015 0.181356 0.183174 -0.00000 0.5287 1.6524 -5.0028 5.2951 -186.4759 -158.4830 -168.3874 0.8620 4.3473 3.6653 -15.3605 12.6324 2.7281 0.8620 4.3473 3.6653 169.2849 48.9590 -26.8304 -7.5866 -25.4220 50.0412 16.1579 69.4074 -89.9026 -38.8594 -11834.1483 -4030.5459 -1662.4626 -45.5710 261.3504 85.5710 -124.2346 62.6937 82.0296 -2419.3315 -2125.1692 -1017.3871 -66.1854 -122.9091 153.7615 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA APULGAR 2023-01-19T00:00:00.000 0 Electronic spectrum dimethomorph_Z CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1629.7106631 RMSD=3.079e-09 PG=C01 [X(C21H22Cl1N1O4)] 0 -6.8267815979 0.3569954824 -0.4323549066 0 3.8625576521 -2.4643512517 -1.9470037391 0 1.1768749145 -2.6513063 2.1667851568 0 3.0970680519 2.014532674 1.7112366298 0 2.8481852403 3.5896359755 -0.3533692387 0 1.8831150823 -2.1169842167 0.0690934316 0 1.6778263135 -1.5909286166 -1.285817884 0 3.3029570821 -2.2580640367 0.4202369963 0 2.4711887265 -2.4175415655 -2.2892243864 0 4.0402482923 -3.0495296263 -0.6494037376 0 0.930851467 -2.2028476706 1.0258811741 0 -0.9126811836 -0.5696860948 0.3996442201 0 -0.4736103163 -1.8032458284 0.7279940795 0 0.0033433183 0.5866627281 0.2374083813 0 -2.3658284804 -0.3401566515 0.1794767425 0 1.0759657883 0.7823581257 1.1258707736 0 -0.1339981379 1.4528264245 -0.8476452995 0 2.014289555 1.7800697695 0.9052807065 0 -2.9762256886 0.8412723054 0.6256112652 0 -3.1589688773 -1.2950789183 -0.4731175692 0 1.879513521 2.6355114141 -0.2131426594 0 0.7981828449 2.4668213727 -1.0736695539 0 -4.3395274702 1.0585071279 0.4510680846 0 -4.5228146759 -1.0908258072 -0.6625707418 0 -5.09708056 0.0857870856 -0.1932922533 0 3.3125077838 1.1276119106 2.8200316833 0 2.7665609885 4.4753418121 -1.4805454399 0 2.0128793544 -0.549162078 -1.3199053718 0 0.6227177395 -1.6289307493 -1.5458856619 0 3.3946341549 -2.7593857205 1.3806278945 0 3.7346770977 -1.2535689602 0.5039777659 0 2.0731009091 -3.4394618278 -2.3399501881 0 2.4034139341 -1.9600273107 -3.2768592741 0 5.1112045406 -3.0440122412 -0.443892835 0 3.6847108506 -4.0880436249 -0.6663192991 0 -1.1898044186 -2.590757442 0.9373935672 0 1.168343704 0.1454333992 1.9931814045 0 -0.9527619881 1.3253912279 -1.5449669151 0 -2.3837701844 1.5975454134 1.1259618731 0 -2.705698289 -2.2014939303 -0.8562273548 0 0.6789889439 3.1141039352 -1.9315781573 0 -4.8021056514 1.9687890583 0.8105240766 0 -5.123580038 -1.8301594689 -1.1767463027 0 2.4917909691 1.1934648409 3.5400941855 0 4.236259843 1.4638948013 3.287676384 0 3.4253355907 0.0946913984 2.4787425112 0 1.848256574 5.0682009113 -1.4470677653 0 2.8165697727 3.9179833559 -2.4200740279 0 3.6301562822 5.1329844742 -1.3983021259 Gaussian 16 19-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C21H22ClNO4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 365.68199999999973 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.8268,.357,-.4324;3.8626,-2.4644,-1.947;1.1769,-2.6513,2.1668;3.0971,2.0145,1.7112;2.8482,3.5896,-.3534;1.8831,-2.117,.0691;1.6778,-1.5909,-1.2858;3.303,-2.2581,.4202;2.4712,-2.4175,-2.2892;4.0402,-3.0495,-.6494;.9309,-2.2028,1.0259;-.9127,-.5697,.3996;-.4736,-1.8032,.728;.0033,.5867,.2374;-2.3658,-.3402,.1795;1.076,.7824,1.1259;-.134,1.4528,-.8476;2.0143,1.7801,.9053;-2.9762,.8413,.6256;-3.159,-1.2951,-.4731;1.8795,2.6355,-.2131;.7982,2.4668,-1.0737;-4.3395,1.0585,.4511;-4.5228,-1.0908,-.6626;-5.0971,.0858,-.1933;3.3125,1.1276,2.82;2.7666,4.4753,-1.4805;2.0129,-.5492,-1.3199;.6227,-1.6289,-1.5459;3.3946,-2.7594,1.3806;3.7347,-1.2536,.504;2.0731,-3.4395,-2.3399;2.4034,-1.96,-3.2769;5.1112,-3.044,-.4439;3.6847,-4.088,-.6663;-1.1898,-2.5908,.9374;1.1683,.1454,1.9932;-.9528,1.3254,-1.545;-2.3838,1.5975,1.126;-2.7057,-2.2015,-.8562;.679,3.1141,-1.9316;-4.8021,1.9688,.8105;-5.1236,-1.8302,-1.1767;2.4918,1.1935,3.5401;4.2363,1.4639,3.2877;3.4253,.0947,2.4787;1.8483,5.0682,-1.4471;2.8166,3.918,-2.4201;3.6302,5.133,-1.3983; oldchk=/home/apulgar/almacen/pesticidas/H/dimethomorph_Z/gaussian/water/CONF4/o #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 dimethomorph_Z CONF4 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1421 A 1259 A 1259 1825 1421 102 102 2617.5060779566 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0586759877 PCM SMD-Coulomb. 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7.439401 8.364668 9.250196 9.399132 6.514472 5.960069 7.418797 9.707290 3.615197 9.273300 11.187598 6.418991 5.982305 6.360646 1.783744 1.783863 0.000000 C21H22ClNO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 365.68199999999973 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.9065,.1518,-.2642;3.8197,-2.411,-1.9663;1.2445,-2.5418,2.2197;3.015,2.1598,1.5677;2.6685,3.6598,-.5383;1.882,-2.0555,.0885;1.6275,-1.5794,-1.2765;3.3137,-2.1446,.407;2.4194,-2.415,-2.2736;4.0469,-2.9488,-.656;.9569,-2.1375,1.072;-.9488,-.5786,.4427;-.4657,-1.788,.7982;-.0714,.5975,.2204;-2.4131,-.3978,.2532;1.0169,.8523,1.0741;-.2612,1.424,-.8875;1.9198,1.8687,.7979;-3.0465,.7795,.6776;-3.194,-1.3955,-.3482;1.732,2.6834,-.343;.6349,2.4564,-1.1694;-4.4196,.952,.5318;-4.5676,-1.2364,-.5085;-5.1642,-.0622,-.0617;3.2841,1.3155,2.6979;2.5327,4.506,-1.6903;1.9309,-.5302,-1.352;.5678,-1.6558,-1.5077;3.4441,-2.6119,1.38;3.7178,-1.126,.4478;2.0503,-3.4489,-2.2818;2.3135,-1.9916,-3.2731;5.122,-2.9061,-.4786;3.7216,-3.997,-.631;-1.153,-2.5884,1.0508;1.1496,.2465,1.9583;-1.0931,1.2509,-1.5589;-2.4642,1.5681,1.1383;-2.7241,-2.3005,-.7142;.4753,3.072,-2.0439;-4.8995,1.8599,.8743;-5.1591,-2.0088,-.9834;2.4801,1.3811,3.4366;4.209,1.6929,3.1306;3.4186,.2758,2.3865;1.5985,5.0732,-1.6517;2.5755,3.9203,-2.6128;3.3784,5.1903,-1.6513; 0.2310287 0.1038033 0.0852188 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= 1259 RedAO= T EigKep= 1.05D-06 NBF= 1259 NBsUse= 1251 1.00D-06 EigRej= 8.40D-07 NBFU= 1251 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= 1377 1377 1377 1377 1377 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1629.71667653887 -1629.79482872569 -0.078152186820 -1629.79485508850 -0.000026362803 -1629.79520204580 -0.000346957304 -1629.79524558575 -0.000043539953 -1629.79525089784 -0.000005312086 -1629.79525136398 -0.000000466141 -1629.79525141542 -0.000000051438 -1629.79525142054 -0.000000005122 -1629.79525142113 -0.000000000588 -1629.79525142078 0.000000000351 -1629.79525142098 -0.000000000199 -1629.79525142 12 1.623281733259e+03 -9.054688886529e+03 3.184149250675e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11320557993 LenY= 11318537331 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. PT27378.800S 2023-01-19T01:10:19.000 -101.55774 -19.16214 -19.16028 -19.13566 -19.09818 -14.35257 -10.28267 -10.24117 -10.23955 -10.23789 -10.21536 -10.21518 -10.21341 -10.21218 -10.20232 -10.20130 -10.19998 -10.19477 -10.18759 -10.18741 -10.18580 -10.18522 -10.18493 -10.17998 -10.17559 -10.17541 -10.17376 -9.47247 -7.23615 -7.22782 -7.22743 -1.07867 -1.05786 -1.04668 -1.03730 -0.94057 -0.89711 -0.87055 -0.84756 -0.81128 -0.77944 -0.76597 -0.76104 -0.75271 -0.74486 -0.71949 -0.70304 -0.69618 -0.66354 -0.64062 -0.62601 -0.60915 -0.60478 -0.60273 -0.57210 -0.55397 -0.54166 -0.52363 -0.51509 -0.50465 -0.49166 -0.48564 -0.47877 -0.47805 -0.47456 -0.47347 -0.46931 -0.46104 -0.45866 -0.45511 -0.44826 -0.44130 -0.43874 -0.43465 -0.43058 -0.41475 -0.41124 -0.40391 -0.40136 -0.39341 -0.39024 -0.38164 -0.37208 -0.37119 -0.36645 -0.36052 -0.35638 -0.34876 -0.34029 -0.33632 -0.33222 -0.32962 -0.32468 -0.32173 -0.29895 -0.28392 -0.27344 -0.27093 -0.25481 -0.24884 -0.24065 -0.21379 -0.05960 -0.03086 -0.02190 -0.00875 -0.00172 0.00548 0.00662 0.01065 0.01492 0.01840 0.02353 0.02797 0.03065 0.03147 0.03658 0.04012 0.04224 0.04479 0.04714 0.05209 0.05516 0.05856 0.06023 0.06331 0.06757 0.07060 0.07311 0.07554 0.07860 0.08292 0.08671 0.09107 0.09126 0.09558 0.10000 0.10363 0.10477 0.10771 0.11092 0.11279 0.11604 0.12093 0.12212 0.12261 0.12608 0.12864 0.12932 0.13276 0.13370 0.13947 0.14015 0.14405 0.14567 0.14710 0.15004 0.15511 0.15859 0.16226 0.16418 0.16602 0.16703 0.17026 0.17325 0.17494 0.17690 0.18167 0.18213 0.18355 0.18801 0.18982 0.19135 0.19294 0.19548 0.19808 0.20077 0.20301 0.20415 0.20681 0.20806 0.21042 0.21278 0.21446 0.21684 0.21818 0.21966 0.22206 0.22316 0.22690 0.22792 0.23005 0.23233 0.23558 0.23694 0.24055 0.24179 0.24709 0.24938 0.25105 0.25212 0.25717 0.25810 0.26114 0.26159 0.26411 0.26898 0.27038 0.27109 0.27294 0.27754 0.28001 0.28281 0.28438 0.28826 0.28867 0.29009 0.29540 0.29607 0.29723 0.30204 0.30423 0.30844 0.31056 0.31320 0.31370 0.31602 0.31923 0.32036 0.32285 0.32587 0.33020 0.33144 0.33484 0.33722 0.34117 0.34533 0.34655 0.35017 0.35510 0.35585 0.35767 0.36099 0.36344 0.36750 0.36815 0.37238 0.37507 0.38217 0.38231 0.38509 0.39021 0.39173 0.39543 0.39760 0.40395 0.40681 0.41020 0.41392 0.41592 0.41689 0.42063 0.42582 0.42796 0.42987 0.43237 0.43775 0.44486 0.45027 0.45353 0.45471 0.45600 0.45805 0.45999 0.46529 0.46761 0.47314 0.47488 0.47956 0.48074 0.48179 0.48433 0.48811 0.49460 0.49849 0.50040 0.50335 0.50389 0.51184 0.51418 0.51736 0.51885 0.52691 0.52998 0.53177 0.53591 0.54217 0.54648 0.54956 0.54964 0.55220 0.55600 0.56119 0.56383 0.56689 0.56864 0.56906 0.57270 0.57426 0.57806 0.58150 0.58543 0.58746 0.59148 0.59257 0.59417 0.59803 0.59998 0.60219 0.60414 0.60856 0.61047 0.61194 0.61923 0.62353 0.62797 0.62864 0.63083 0.63440 0.63719 0.63934 0.64627 0.64722 0.65147 0.65434 0.65666 0.65809 0.66111 0.66475 0.66825 0.67149 0.67699 0.68358 0.68595 0.68817 0.69314 0.69623 0.69775 0.70101 0.70529 0.70926 0.71524 0.71696 0.71934 0.72188 0.72925 0.73243 0.73563 0.73741 0.74255 0.74462 0.74769 0.75316 0.75356 0.75804 0.76364 0.76851 0.77068 0.77828 0.78629 0.78825 0.79046 0.79612 0.79977 0.80157 0.80777 0.81029 0.81829 0.82011 0.82389 0.82779 0.83484 0.83549 0.84008 0.84922 0.84962 0.85463 0.85761 0.86351 0.86935 0.87121 0.87459 0.87857 0.88462 0.88826 0.89006 0.89192 0.89697 0.90485 0.90554 0.90761 0.91628 0.92385 0.92615 0.93106 0.93219 0.94859 0.95043 0.95363 0.95815 0.95996 0.96321 0.96997 0.98012 0.98332 0.98852 0.99784 1.00007 1.00087 1.00659 1.01067 1.01739 1.02305 1.02870 1.03499 1.03892 1.03981 1.04476 1.04675 1.04852 1.06636 1.06758 1.07694 1.08096 1.08158 1.08737 1.08895 1.09363 1.09648 1.10379 1.10819 1.11429 1.11519 1.11612 1.12028 1.12334 1.12789 1.13322 1.13846 1.14066 1.14238 1.14520 1.15209 1.15625 1.15799 1.15900 1.16224 1.16466 1.16944 1.17318 1.17533 1.17904 1.18204 1.18709 1.18831 1.19871 1.19985 1.20199 1.20329 1.20681 1.20843 1.21103 1.21899 1.22422 1.22522 1.23508 1.23695 1.24127 1.24675 1.24987 1.25451 1.25732 1.25997 1.26755 1.27034 1.27324 1.27727 1.27873 1.28403 1.28553 1.29124 1.29451 1.29812 1.29956 1.30372 1.30637 1.31002 1.31355 1.31907 1.31982 1.32731 1.33257 1.33461 1.33471 1.33826 1.34166 1.34672 1.34734 1.35151 1.35333 1.35818 1.36298 1.36595 1.36747 1.37566 1.38107 1.38180 1.38459 1.39298 1.39666 1.39884 1.40101 1.40779 1.41180 1.41445 1.41945 1.42091 1.42478 1.42856 1.43690 1.44095 1.44757 1.45722 1.45838 1.46412 1.46566 1.47088 1.47716 1.47880 1.48119 1.48157 1.48908 1.49626 1.49924 1.50463 1.50740 1.51861 1.52021 1.52204 1.52989 1.53395 1.53732 1.54551 1.55092 1.55291 1.55901 1.56307 1.56495 1.56944 1.57811 1.58289 1.58875 1.60116 1.60503 1.60931 1.61293 1.61918 1.62192 1.62602 1.62938 1.63693 1.63789 1.64283 1.64829 1.65278 1.66354 1.67119 1.67488 1.67622 1.68524 1.69619 1.70332 1.70656 1.70914 1.71590 1.72879 1.73341 1.73542 1.74898 1.76192 1.76658 1.77453 1.77771 1.78575 1.78969 1.79952 1.80269 1.81557 1.81980 1.82505 1.83312 1.84099 1.85399 1.85470 1.86154 1.87593 1.88806 1.88957 1.89528 1.90427 1.91371 1.91587 1.92536 1.93800 1.94131 1.95276 1.95822 1.96450 1.96993 1.98131 1.98275 1.98820 2.00167 2.00510 2.00807 2.01090 2.01218 2.02135 2.02838 2.02930 2.04148 2.04700 2.05207 2.06111 2.06304 2.06696 2.07582 2.07848 2.09326 2.09822 2.10246 2.10783 2.11453 2.11544 2.12021 2.12757 2.13034 2.13675 2.14319 2.15423 2.15864 2.16518 2.16854 2.17150 2.18409 2.18792 2.19866 2.20067 2.20186 2.20809 2.21210 2.22721 2.22986 2.23849 2.24550 2.25579 2.26346 2.27013 2.27100 2.27344 2.28335 2.29849 2.30064 2.30596 2.31388 2.32526 2.33672 2.34247 2.36287 2.37262 2.37693 2.38518 2.39792 2.41186 2.41447 2.42363 2.44382 2.45415 2.45648 2.47075 2.48892 2.49327 2.51195 2.52031 2.52483 2.54232 2.55532 2.55842 2.56603 2.58806 2.59149 2.60509 2.62211 2.63161 2.63533 2.65918 2.67341 2.68433 2.69582 2.70704 2.71782 2.73143 2.73576 2.74808 2.75282 2.76660 2.77843 2.78556 2.79310 2.80294 2.80815 2.81174 2.82453 2.82882 2.83302 2.84413 2.85139 2.85419 2.86104 2.86592 2.86948 2.87071 2.87533 2.87966 2.88443 2.88847 2.89479 2.90375 2.90748 2.91544 2.91896 2.92801 2.93102 2.93577 2.93898 2.94531 2.95019 2.95403 2.95972 2.96579 2.96781 2.97062 2.97608 2.98158 2.98509 2.99460 3.00008 3.01003 3.01621 3.02670 3.02947 3.03405 3.03879 3.04539 3.05642 3.05789 3.06399 3.06966 3.08511 3.09259 3.10106 3.10702 3.11130 3.11352 3.12527 3.13293 3.14030 3.14642 3.15362 3.15639 3.16027 3.17047 3.17796 3.18030 3.18737 3.20189 3.20443 3.20555 3.21224 3.21494 3.22693 3.23140 3.23828 3.24677 3.25133 3.25506 3.25798 3.26892 3.27197 3.28221 3.28400 3.28798 3.29369 3.29924 3.30592 3.30844 3.31461 3.32772 3.32998 3.33957 3.34087 3.34528 3.35628 3.36083 3.36672 3.37563 3.37778 3.38336 3.39126 3.39993 3.40877 3.41470 3.41949 3.42334 3.42597 3.43957 3.44548 3.45094 3.45415 3.46440 3.46590 3.47854 3.49353 3.49661 3.50092 3.50346 3.51524 3.52008 3.52980 3.53602 3.54197 3.55587 3.55952 3.56288 3.56745 3.57545 3.58761 3.59137 3.59723 3.60758 3.61172 3.61539 3.61826 3.62875 3.63984 3.64446 3.65333 3.65685 3.67439 3.67663 3.67959 3.69157 3.69444 3.69961 3.70822 3.71459 3.72219 3.73541 3.74331 3.75200 3.75723 3.76391 3.77178 3.78192 3.78625 3.79692 3.80008 3.80116 3.82262 3.82842 3.83464 3.83857 3.84260 3.86102 3.86907 3.87950 3.88513 3.90545 3.91031 3.91959 3.92716 3.93840 3.93879 3.94290 3.95934 3.98611 3.99273 4.00835 4.01041 4.01740 4.02215 4.04706 4.05613 4.08621 4.09657 4.09959 4.10221 4.12266 4.13874 4.14150 4.15610 4.16917 4.17169 4.18833 4.19390 4.20249 4.20667 4.21698 4.23033 4.24097 4.24776 4.25578 4.26591 4.27054 4.27801 4.28280 4.29032 4.29955 4.30170 4.30646 4.31416 4.32382 4.32719 4.33645 4.34307 4.34592 4.35247 4.36173 4.36992 4.37487 4.37966 4.38682 4.39491 4.39752 4.40197 4.40663 4.41303 4.41866 4.42564 4.43650 4.44151 4.44904 4.45674 4.47884 4.48050 4.48618 4.49344 4.49780 4.50093 4.51079 4.51982 4.52480 4.52655 4.54286 4.54576 4.55872 4.56658 4.57069 4.59286 4.60017 4.60610 4.61205 4.62785 4.63787 4.65159 4.65392 4.65853 4.66399 4.67485 4.68138 4.69176 4.70675 4.71285 4.71631 4.73049 4.73620 4.74461 4.75496 4.77870 4.78990 4.79662 4.81168 4.82691 4.83308 4.83490 4.85971 4.88760 4.90655 4.91285 4.94079 4.94521 4.95824 4.99026 4.99642 5.04180 5.07381 5.08658 5.10081 5.11958 5.14676 5.15645 5.16870 5.18038 5.19592 5.20114 5.20654 5.23439 5.26539 5.28026 5.29082 5.30190 5.31181 5.33033 5.36683 5.38080 5.39754 5.41485 5.43021 5.43687 5.44506 5.45269 5.46080 5.49009 5.50328 5.51437 5.51892 5.56332 5.56826 5.58884 5.61155 5.62274 5.63600 5.65318 5.65419 5.68208 5.70177 5.70883 5.71978 5.73967 5.74333 5.76353 5.78433 5.79916 5.82750 5.84320 5.84760 5.85257 5.85919 5.86335 5.87422 5.88095 5.90252 5.91416 5.93617 5.93894 5.95530 5.96387 5.97013 5.98095 5.98947 5.99516 6.04862 6.08477 6.13591 6.14205 6.20529 6.24346 6.26349 6.31011 6.41538 6.48016 6.48727 6.52989 6.55743 6.58549 6.68414 6.70709 6.76039 6.91912 6.97129 7.09139 7.12044 7.14514 7.15130 7.17948 7.20356 7.20776 7.24275 7.24608 7.25333 7.26620 7.27407 7.27795 7.28281 7.29701 7.30977 7.31871 7.32874 7.33701 7.34150 7.35379 7.36253 7.37272 7.37917 7.38945 7.39744 7.40578 7.40916 7.42359 7.43051 7.44920 7.45548 7.46566 7.49012 7.49292 7.50584 7.52040 7.52726 7.53653 7.54489 7.56095 7.57749 7.58457 7.59652 7.60884 7.62294 7.62560 7.65755 7.66243 7.67912 7.69692 7.71001 7.74328 7.77267 7.79088 7.82559 7.86141 7.86503 7.87323 7.87957 7.88911 7.90747 7.92892 7.93689 7.95156 7.95474 7.96003 7.96689 7.97322 7.98217 7.99621 8.01271 8.02321 8.04995 8.06947 8.09844 8.10112 8.10930 8.13664 8.16400 8.19001 8.20439 8.23694 8.26816 8.27343 8.29339 8.30001 8.31251 8.33027 8.35276 8.37707 8.38927 8.41085 8.44651 8.45719 8.46718 8.51190 8.53698 8.55748 8.59726 8.72858 8.78054 8.94814 9.36936 9.39236 10.02310 10.58330 10.68149 10.92993 11.26418 11.47780 14.42255 14.42887 14.45669 14.46535 14.47541 14.48333 14.49074 14.51274 14.56884 14.57024 14.57447 14.66779 14.81374 14.89935 14.92156 15.03343 15.07860 15.10370 15.11960 15.15821 24.01686 24.20785 24.29446 24.30682 24.34086 24.34889 24.49031 24.52241 24.55157 24.93837 24.94503 24.97912 25.01819 25.13867 25.34382 25.35643 25.40657 25.43039 25.66424 25.77666 25.79730 26.03780 27.08632 28.09237 36.16678 50.23519 50.24666 50.29019 50.43854 216.03285 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 45 46 47 48 49 Cl O O O O N C C C C 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 -0.350870 -0.791299 -0.933545 -0.758813 -0.750910 -0.395070 -0.067370 -0.006560 -0.246099 -0.058073 0.774052 1.130281 -0.566216 1.054029 0.835644 -0.764456 -0.412214 0.277399 -0.345866 -0.232875 0.301605 -0.633244 -0.863118 -0.904329 1.127842 -0.231883 -0.170511 0.234293 0.254255 0.193151 0.218273 0.158912 0.162461 0.159014 0.159803 0.171587 0.177623 0.166543 0.174940 0.173171 0.160845 0.165531 0.164991 0.181334 0.155988 0.241581 0.173760 0.178208 0.156206 -0.00000 0.7777 1.7763 -4.9480 5.3144 -185.3868 -158.0687 -168.1748 1.4614 3.8862 4.1891 -14.8434 12.4747 2.3687 1.4614 3.8862 4.1891 175.3577 50.0915 -26.8581 -5.3868 -23.3754 48.1165 15.9242 67.9191 -87.3276 -36.3334 -11814.8866 -4028.6702 -1663.2683 -35.3607 246.1094 91.5736 -113.6951 58.1895 83.7100 -2408.6307 -2116.6515 -1017.7875 -59.5008 -119.5228 149.5443 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA APULGAR 2023-01-19T00:00:00.000 0 Single Point dimethomorph_Z CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1629.7952514 RMSD=4.658e-09 Dipole=0.3761994,0.7505452,-1.9148878 Quadrupole=-11.1031811,8.995432,2.1077491,1.5004189,2.6914363,3.2963926 PG=C01 [X(C21H22Cl1N1O4)] 0 -6.8267815979 0.3569954824 -0.4323549066 0 3.8625576521 -2.4643512517 -1.9470037391 0 1.1768749145 -2.6513063 2.1667851568 0 3.0970680519 2.014532674 1.7112366298 0 2.8481852403 3.5896359755 -0.3533692387 0 1.8831150823 -2.1169842167 0.0690934316 0 1.6778263135 -1.5909286166 -1.285817884 0 3.3029570821 -2.2580640367 0.4202369963 0 2.4711887265 -2.4175415655 -2.2892243864 0 4.0402482923 -3.0495296263 -0.6494037376 0 0.930851467 -2.2028476706 1.0258811741 0 -0.9126811836 -0.5696860948 0.3996442201 0 -0.4736103163 -1.8032458284 0.7279940795 0 0.0033433183 0.5866627281 0.2374083813 0 -2.3658284804 -0.3401566515 0.1794767425 0 1.0759657883 0.7823581257 1.1258707736 0 -0.1339981379 1.4528264245 -0.8476452995 0 2.014289555 1.7800697695 0.9052807065 0 -2.9762256886 0.8412723054 0.6256112652 0 -3.1589688773 -1.2950789183 -0.4731175692 0 1.879513521 2.6355114141 -0.2131426594 0 0.7981828449 2.4668213727 -1.0736695539 0 -4.3395274702 1.0585071279 0.4510680846 0 -4.5228146759 -1.0908258072 -0.6625707418 0 -5.09708056 0.0857870856 -0.1932922533 0 3.3125077838 1.1276119106 2.8200316833 0 2.7665609885 4.4753418121 -1.4805454399 0 2.0128793544 -0.549162078 -1.3199053718 0 0.6227177395 -1.6289307493 -1.5458856619 0 3.3946341549 -2.7593857205 1.3806278945 0 3.7346770977 -1.2535689602 0.5039777659 0 2.0731009091 -3.4394618278 -2.3399501881 0 2.4034139341 -1.9600273107 -3.2768592741 0 5.1112045406 -3.0440122412 -0.443892835 0 3.6847108506 -4.0880436249 -0.6663192991 0 -1.1898044186 -2.590757442 0.9373935672 0 1.168343704 0.1454333992 1.9931814045 0 -0.9527619881 1.3253912279 -1.5449669151 0 -2.3837701844 1.5975454134 1.1259618731 0 -2.705698289 -2.2014939303 -0.8562273548 0 0.6789889439 3.1141039352 -1.9315781573 0 -4.8021056514 1.9687890583 0.8105240766 0 -5.123580038 -1.8301594689 -1.1767463027 0 2.4917909691 1.1934648409 3.5400941855 0 4.236259843 1.4638948013 3.287676384 0 3.4253355907 0.0946913984 2.4787425112 0 1.848256574 5.0682009113 -1.4470677653 0 2.8165697727 3.9179833559 -2.4200740279 0 3.6301562822 5.1329844742 -1.3983021259