Gaussian 16 GINC-HAMILTON04 APULGAR Optimization enoxastrobin CONF37 gas EM64L-G16RevC.01 15-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 50 50 105 105 756 (5D, 7F) 6-311+G(d,p) 144 144 C1[X(C22H22ClNO4)] C1[X(C22H22ClNO4)] RB3LYP 6-311+G(d,p) FOpt #p opt freq b3lyp/6-311+g(d,p) Empiricaldispersion=gd3 377.6926999999997 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;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.832,1.0463,.2113;-2.2326,-1.1452,-1.5995;-4.5314,-1.3109,.5611;-.7899,1.2515,1.8171;-2.9287,-2.2675,1.8188;-.9603,-.5826,-1.6215;-3.3913,1.0476,-1.1482;-3.1902,1.1171,.2523;-3.2052,-.185,-2.0185;-3.8601,2.1844,-1.8162;-3.4652,2.327,.9065;-2.6664,.0076,1.0965;-4.1424,3.3692,-1.1466;-3.9409,3.4408,.2273;-3.3458,-1.2992,1.214;-1.5351,.1358,1.8188;3.6781,-.7421,-.3954;-.0524,-1.3936,-1.1819;2.3642,-1.3642,-.5698;1.2676,-.7832,-1.0915;4.7564,-1.5333,.0349;3.9228,.6245,-.6235;-.3154,-2.8087,-.7438;6.0273,-.9994,.2203;5.1855,1.172,-.4429;6.2333,.3542,-.0221;-5.2426,-2.559,.588;.463,1.1728,2.5092;-4.1322,-.7618,-2.033;-2.966,.1266,-3.0404;-3.999,2.1392,-2.8921;-3.3012,2.3813,1.9761;-4.5053,4.2304,-1.6963;-4.1485,4.3575,.7675;-1.191,-.6887,2.4381;2.2987,-2.3923,-.2252;1.3001,.2409,-1.4493;4.5981,-2.5899,.2237;3.1176,1.2759,-.9406;-.553,-2.8438,.3225;-1.1744,-3.2168,-1.2727;.5525,-3.4425,-.9301;6.8483,-1.6237,.5489;5.3608,2.2253,-.6213;-4.6635,-3.337,.0861;-6.1757,-2.3737,.0592;-5.4383,-2.8695,1.6155;1.1438,.4919,1.9928;.3173,.8458,3.544;.878,2.179,2.5013; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6503123/Gau-2355648.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6503123/" chk=opt-b3lyp-pople.chk #p opt freq b3lyp/6-311+g(d,p) Empiricaldispersion=gd3 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=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 enoxastrobin CONF37 gas 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 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 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 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 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 -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 3 4 4 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 16 17 17 17 18 18 19 19 20 21 21 22 22 23 23 23 24 24 25 25 27 27 27 28 28 28 26 6 9 15 27 16 28 15 18 8 9 10 11 12 29 30 13 31 14 32 15 16 14 33 34 35 19 21 22 20 23 20 36 37 24 38 25 39 40 41 42 26 43 26 44 45 46 47 48 49 50 1.7577 1.3913 1.4296 1.3536 1.4367 1.3416 1.4335 1.2155 1.2943 1.4166 1.5203 1.3994 1.4027 1.4892 1.0919 1.0947 1.3899 1.0858 1.3885 1.0835 1.4776 1.3483 1.3905 1.0842 1.0841 1.0871 1.4642 1.4049 1.4069 1.4571 1.5045 1.3462 1.0863 1.0853 1.3909 1.0849 1.3881 1.0832 1.093 1.0882 1.0908 1.3905 1.0825 1.3942 1.0826 1.092 1.0884 1.0911 1.0926 1.0949 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 15 16 2 8 8 9 7 7 11 2 2 2 7 7 29 7 7 13 8 8 14 8 8 15 10 10 14 11 11 13 3 3 5 4 4 12 19 19 21 6 6 20 17 17 20 18 18 19 17 17 24 17 17 25 18 18 18 40 40 41 21 21 26 22 22 26 1 1 24 3 3 3 45 45 46 4 4 4 48 48 49 2 3 4 6 7 7 7 8 8 8 9 9 9 9 9 9 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 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 9 27 28 18 9 10 10 11 12 12 7 29 30 29 30 30 13 31 31 14 32 32 15 16 16 14 33 33 13 34 34 5 12 12 12 35 35 21 22 22 20 23 23 20 36 36 19 37 37 24 38 38 25 39 39 40 41 42 41 42 42 26 43 43 26 44 44 24 25 25 45 46 47 46 47 47 48 49 50 49 50 50 110.2315 115.6037 116.053 112.4978 126.0371 118.667 115.2348 118.3924 125.0201 116.5633 117.3921 103.0972 108.433 109.3882 109.2904 108.8684 122.0409 118.8188 119.1383 122.0683 118.2916 119.6397 122.8353 121.868 115.2947 119.3711 120.0568 120.5684 119.4527 120.0113 120.5356 122.2535 111.8446 125.9009 122.9821 117.1045 119.9135 119.07 123.3324 117.594 113.2075 124.4459 122.2949 126.423 114.7371 118.8367 125.5338 113.699 120.7074 121.7299 119.3261 118.9433 121.3495 120.152 118.4972 110.6294 110.4407 110.9591 106.8874 108.7207 109.0938 119.062 120.8056 120.1323 119.4421 120.6391 119.9182 119.6645 119.5153 120.8196 110.352 105.5104 110.7112 110.6484 108.973 110.6217 110.5231 110.8773 106.2029 110.0885 109.5785 109.4892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 6 6 6 27 27 15 15 15 28 28 16 16 16 2 2 9 9 10 10 8 8 8 10 10 10 8 8 9 9 7 7 12 12 7 7 11 11 7 7 31 31 8 8 32 32 8 8 16 16 8 8 15 15 10 10 33 33 21 21 22 22 19 19 22 22 19 19 21 21 6 6 23 23 6 6 6 20 20 20 17 17 36 36 17 17 38 38 17 17 39 39 21 21 43 43 22 22 44 44 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 6 9 9 9 15 15 27 27 27 16 16 28 28 28 18 18 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 23 23 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 18 7 29 30 5 12 45 46 47 12 35 48 49 50 20 23 11 12 11 12 2 29 30 2 29 30 13 31 13 31 14 32 14 32 15 16 15 16 14 33 14 33 13 34 13 34 3 5 3 5 4 35 4 35 11 34 11 34 20 36 20 36 24 38 24 38 25 39 25 39 19 37 19 37 40 41 42 40 41 42 18 37 18 37 26 43 26 43 26 44 26 44 1 25 1 25 1 24 1 24 176.5837 -63.9412 175.7652 60.4542 -2.2001 178.1346 -62.7701 177.6741 57.959 -172.7988 7.1865 67.2417 -55.1223 -173.9824 -175.1088 2.3199 -177.2907 4.5637 -0.2782 -178.4237 -29.6177 87.3136 -153.5818 153.28 -89.7887 29.3159 -0.5199 178.9669 176.8097 -3.7035 0.8539 -179.3867 179.156 -1.0846 -60.2797 120.2561 121.5442 -57.92 0.7608 -179.934 -178.7244 0.5807 -0.6253 179.6024 179.6184 -0.1538 -5.1073 175.2421 174.3893 -5.2612 -1.0978 178.9173 179.4002 -0.5847 -0.1855 179.5855 -179.487 0.284 -173.2715 7.3941 7.4328 -171.9016 -179.9229 0.3861 -0.5869 179.7221 179.8853 0.3005 0.5799 -179.0049 174.4543 -2.7338 -3.0373 179.7746 -89.9777 28.1579 149.2621 87.2264 -154.6379 -33.5338 -176.0346 0.9705 3.2752 -179.7196 0.248 -179.7771 179.9402 -0.0849 -0.2371 -179.9659 179.3543 -0.3744 179.836 0.1184 -0.1391 -179.8567 -179.8414 -0.1233 -0.1106 179.6074 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 784 A 756 A 1201 784 2656.9981049699 50 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= 756 RedAO= T EigKep= 1.04D-06 NBF= 756 NBsUse= 751 1.00D-06 EigRej= 9.27D-07 NBFU= 751 Berny optimization. local minimum Step number 30 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00082 0.00227 0.00461 0.00786 0.00811 0.01223 0.01321 0.01501 0.01516 0.01577 0.01738 0.01774 0.01922 0.02033 0.02074 0.02102 0.02123 0.02134 0.02152 0.02159 0.02172 0.02191 0.02201 0.02211 0.02213 0.02216 0.02224 0.02231 0.02273 0.02355 0.02624 0.02821 0.03659 0.04075 0.04839 0.06652 0.06784 0.07043 0.07437 0.07578 0.09628 0.10088 0.10188 0.10618 0.10655 0.12248 0.12579 0.15252 0.15722 0.15946 0.15968 0.15992 0.15996 0.15998 0.15999 0.16000 0.16000 0.16000 0.16002 0.16005 0.16008 0.16017 0.16026 0.16047 0.16053 0.16091 0.16329 0.16549 0.21742 0.22001 0.22004 0.22043 0.22307 0.22659 0.22973 0.24008 0.24310 0.24437 0.24837 0.24845 0.24972 0.25000 0.25032 0.25061 0.25113 0.25341 0.27218 0.27790 0.29750 0.30199 0.31777 0.32340 0.34173 0.34281 0.34332 0.34493 0.34566 0.34588 0.34679 0.34730 0.34943 0.34996 0.35008 0.35081 0.35270 0.35306 0.35332 0.35403 0.35437 0.35501 0.35504 0.35606 0.35622 0.35685 0.35700 0.36485 0.36899 0.37066 0.38599 0.39776 0.40419 0.41096 0.41749 0.41956 0.42104 0.42820 0.44870 0.45399 0.45964 0.46154 0.46650 0.46924 0.47130 0.47460 0.47626 0.54630 0.55844 0.56072 0.57479 0.60517 0.79294 0.97237 1.27235 -7.08667858e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 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 3.32142 2.62826 2.70208 2.55699 2.71561 2.53280 2.70969 2.29924 2.44273 2.66076 2.86475 2.64195 2.64844 2.81251 2.06403 2.06860 2.62904 2.05177 2.62708 2.04762 2.78917 2.54837 2.63086 2.04882 2.04874 2.05478 2.76671 2.65523 2.65906 2.75239 2.84166 2.54455 2.05222 2.05101 2.62861 2.05027 2.62282 2.04684 2.06602 2.06271 2.05755 2.62747 2.04554 2.63484 2.04579 2.06320 2.05668 2.06211 2.06567 2.06882 2.05669 1.92195 2.01781 2.02380 1.94839 2.17089 2.07702 2.03452 2.07109 2.15739 2.05425 2.02222 1.80218 1.90406 1.91711 1.91272 1.90027 2.12445 2.07659 2.08211 2.12531 2.06688 2.09098 2.13712 2.13126 2.01480 2.08354 2.09542 2.10415 2.08480 2.09482 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-0.00006 -0.00007 -0.00003 -0.00003 -0.00004 -0.00002 -0.00000 0.00000 0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 3.32142 2.62828 2.70208 2.55698 2.71561 2.53280 2.70970 2.29925 2.44273 2.66076 2.86475 2.64195 2.64845 2.81250 2.06403 2.06860 2.62904 2.05177 2.62707 2.04762 2.78918 2.54837 2.63086 2.04882 2.04874 2.05478 2.76671 2.65523 2.65906 2.75240 2.84167 2.54456 2.05222 2.05101 2.62861 2.05027 2.62282 2.04684 2.06601 2.06271 2.05755 2.62747 2.04554 2.63484 2.04579 2.06320 2.05668 2.06211 2.06567 2.06882 2.05669 1.92195 2.01781 2.02380 1.94839 2.17089 2.07703 2.03452 2.07108 2.15739 2.05425 2.02222 1.80217 1.90406 1.91712 1.91272 1.90027 2.12445 2.07658 2.08211 2.12532 2.06688 2.09098 2.13713 2.13126 2.01479 2.08353 2.09542 2.10415 2.08480 2.09482 2.10356 2.13394 1.95146 2.19779 2.14557 2.04482 2.09276 2.07679 2.15448 2.05184 1.97555 2.15054 2.15613 2.20718 2.00045 2.07542 2.20049 1.97787 2.10338 2.12505 2.08251 2.07562 2.11806 2.09763 2.06748 1.92838 1.91441 1.95451 1.86007 1.90437 1.89948 2.07796 2.10842 2.09680 2.08497 2.10536 2.09286 2.08872 2.08600 2.10847 1.92684 1.84108 1.93121 1.93234 1.90206 1.93008 1.92916 1.93384 1.85269 1.92456 1.91044 1.91175 3.05087 -1.07797 3.10877 1.08981 -0.03548 3.10721 -1.05848 3.13649 1.04864 -3.03817 0.09452 1.11862 -1.02023 -3.09444 -3.05898 0.03685 -3.10389 0.07128 -0.00535 -3.11337 -0.52816 1.50479 -2.69145 2.65552 -1.59471 0.49224 -0.00998 3.12223 3.09189 -0.05909 0.01612 -3.12939 3.12613 -0.01938 -1.06635 2.06994 2.10852 -1.03837 0.01483 -3.13991 -3.11736 0.01109 -0.01144 3.13485 3.13412 -0.00278 -0.08629 3.05644 3.06027 -0.08019 -0.01663 3.13410 3.12001 -0.01244 -0.00407 3.13281 -3.13245 0.00443 -3.09601 0.06379 0.05921 -3.06417 -3.13348 0.01123 -0.00472 3.13999 3.13316 -0.00495 0.00502 -3.13309 3.03803 -0.04564 -0.05763 -3.14130 -1.22549 0.82006 2.93090 1.86563 -2.37201 -0.26116 -3.06299 0.01686 0.05969 3.13954 0.00204 -3.13949 3.14053 -0.00100 -0.00265 3.14123 3.13552 -0.00379 3.13938 0.00052 -0.00229 -3.14114 -3.13907 -0.00022 0.00025 3.13911 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000001 0.000618 0.000105 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.911646e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 3 4 4 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 16 17 17 17 18 18 19 19 20 21 21 22 22 23 23 23 24 24 25 25 27 27 27 28 28 28 26 6 9 15 27 16 28 15 18 8 9 10 11 12 29 30 13 31 14 32 15 16 14 33 34 35 19 21 22 20 23 20 36 37 24 38 25 39 40 41 42 26 43 26 44 45 46 47 48 49 50 1.7576 1.3908 1.4299 1.3531 1.437 1.3403 1.4339 1.2167 1.2926 1.408 1.516 1.3981 1.4015 1.4883 1.0922 1.0947 1.3912 1.0858 1.3902 1.0836 1.476 1.3485 1.3922 1.0842 1.0841 1.0873 1.4641 1.4051 1.4071 1.4565 1.5037 1.3465 1.086 1.0853 1.391 1.085 1.3879 1.0831 1.0933 1.0915 1.0888 1.3904 1.0825 1.3943 1.0826 1.0918 1.0883 1.0912 1.0931 1.0948 1.0884 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 15 16 2 8 8 9 7 7 11 2 2 2 7 7 29 7 7 13 8 8 14 8 8 15 10 10 14 11 11 13 3 3 5 4 4 12 19 19 21 6 6 20 17 17 20 18 18 19 17 17 24 17 17 25 18 18 18 40 40 41 21 21 26 22 22 26 1 1 24 3 3 3 45 45 46 4 4 4 48 48 49 2 3 4 6 7 7 7 8 8 8 9 9 9 9 9 9 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 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 9 27 28 18 9 10 10 11 12 12 7 29 30 29 30 30 13 31 31 14 32 32 15 16 16 14 33 33 13 34 34 5 12 12 12 35 35 21 22 22 20 23 23 20 36 36 19 37 37 24 38 38 25 39 39 40 41 42 41 42 42 26 43 43 26 44 44 24 25 25 45 46 47 46 47 47 48 49 50 49 50 50 110.1195 115.6118 115.9554 111.6346 124.3827 119.0048 116.5697 118.6644 123.6091 117.6998 115.8645 103.2571 109.0945 109.8425 109.5906 108.8775 121.7222 118.9796 119.2961 121.7715 118.4238 119.8043 122.448 122.112 115.4394 119.3778 120.0588 120.5591 119.4501 120.0243 120.5251 122.2655 111.8101 125.9244 122.9325 117.1593 119.9063 118.9912 123.4426 117.5618 113.191 123.2165 123.537 126.4622 114.6169 118.913 126.0799 113.3228 120.5145 121.7566 119.319 118.9242 121.3561 120.1857 118.4579 110.4878 109.688 111.9852 106.574 109.112 108.8321 119.0584 120.8038 120.1378 119.4602 120.628 119.9118 119.6746 119.5188 120.8064 110.4003 105.486 110.6501 110.7147 108.9798 110.5854 110.5323 110.8015 106.1514 110.2683 109.4608 109.5346 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 6 6 6 27 27 15 15 15 28 28 16 16 16 2 2 9 9 10 10 8 8 8 10 10 10 8 8 9 9 7 7 12 12 7 7 11 11 7 7 31 31 8 8 32 32 8 8 16 16 8 8 15 15 10 10 33 33 21 21 22 22 19 19 22 22 19 19 21 21 6 6 23 23 6 6 6 20 20 20 17 17 36 36 17 17 38 38 17 17 39 39 21 21 43 43 22 22 44 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 6 9 9 9 15 15 27 27 27 16 16 28 28 28 18 18 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 23 23 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 18 7 29 30 5 12 45 46 47 12 35 48 49 50 20 23 11 12 11 12 2 29 30 2 29 30 13 31 13 31 14 32 14 32 15 16 15 16 14 33 14 33 13 34 13 34 3 5 3 5 4 35 4 35 11 34 11 34 20 36 20 36 24 38 24 38 25 39 25 39 19 37 19 37 40 41 42 40 41 42 18 37 18 37 26 43 26 43 26 44 26 44 1 25 1 25 1 24 1 174.8029 -61.7639 178.1188 62.4405 -2.0329 178.029 -60.6408 179.7131 60.0885 -174.0721 5.419 64.1064 -58.4405 -177.2835 -175.267 2.1092 -177.839 4.0845 -0.3062 -178.3828 -30.2619 86.218 -154.2089 152.1506 -91.3694 28.2036 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0549614481 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377.6926999999997 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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;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.7705,1.0004,.2509;-2.3118,-1.0052,-1.6148;-4.5764,-1.2137,.5343;-.5659,.9443,1.707;-2.9676,-2.3989,1.5717;-1.0355,-.453,-1.633;-3.3714,1.1775,-1.0257;-3.0918,1.1289,.3534;-3.282,-.013,-1.9599;-3.8097,2.3809,-1.5865;-3.2575,2.294,1.1144;-2.5873,-.0861,1.0493;-3.9872,3.5253,-.8157;-3.7059,3.4813,.5471;-3.3526,-1.3474,1.0956;-1.3937,-.1094,1.6765;3.6005,-.724,-.4296;-.1458,-1.2954,-1.2209;2.279,-1.3255,-.6178;1.1879,-.7185,-1.1219;4.648,-1.5214,.0615;3.883,.6276,-.7006;-.471,-2.7092,-.8251;5.9233,-1.007,.2711;5.1504,1.1554,-.4969;6.1659,.3327,-.0111;-5.3759,-2.4072,.4958;.719,.7159,2.3009;-4.2231,-.5672,-1.9453;-3.0914,.3345,-2.9803;-4.0077,2.4228,-2.6532;-3.0302,2.2552,2.1732;-4.3298,4.444,-1.2784;-3.8299,4.3643,1.1637;-1.0634,-1.0148,2.1799;2.2021,-2.3591,-.2936;1.2349,.3144,-1.452;4.4613,-2.5673,.2815;3.1049,1.2825,-1.073;-1.0357,-2.7242,.1109;-1.1113,-3.165,-1.5824;.4252,-3.3168,-.7106;6.7195,-1.6358,.6483;5.3548,2.197,-.7097;-4.8748,-3.1823,-.0874;-6.3119,-2.1149,.0237;-5.5558,-2.7826,1.5045;1.2878,-.0118,1.7163;.6138,.3725,3.3351;1.234,1.6746,2.2864; 0.3146448 0.0718908 0.0668128 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= 766 765 765 765 766 MxSgAt= 50 MxSgA2= 50. 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= 756 RedAO= T EigKep= 1.02D-06 NBF= 756 NBsUse= 751 1.00D-06 EigRej= 8.96D-07 NBFU= 751 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= 766 765 765 765 766 MxSgAt= 50 MxSgA2= 50. 1 -1.67497629e-01 -1.23853808e-01 1.65829114e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000084939 0.000040610 0.000013400 0.000168566 0.000831192 0.003903807 0.000256541 0.000759114 -0.000688412 -0.000001455 -0.000326875 0.000101500 0.000931650 -0.000571250 0.000061990 0.000612978 -0.000437039 0.002008757 0.001701033 -0.000137515 0.004048876 -0.001235775 0.000182337 -0.003981544 0.000384526 -0.000733915 0.001073387 0.000558460 -0.000883253 0.000045181 -0.000031466 -0.000677512 -0.000176259 0.000722032 -0.001166728 -0.004381447 -0.000442765 0.000727373 -0.000509099 -0.000232833 0.001057099 0.000475648 -0.000064664 -0.000279720 -0.001335956 0.001150560 -0.000093054 -0.000303212 0.000017923 0.000012547 0.000096612 -0.002112024 0.001587463 -0.000591106 -0.000005835 0.000087806 0.000545323 -0.000240506 0.000242587 0.000218011 -0.000020980 0.000043736 -0.000026305 0.000072089 -0.000039309 -0.000091252 -0.000764219 0.000216374 -0.000287165 0.000033957 0.000070363 0.000006858 0.000014026 -0.000015964 0.000010318 -0.000049848 -0.000061454 -0.000003203 0.000030591 -0.000052309 -0.000127896 -0.000923040 0.000189463 -0.000036867 -0.000359063 -0.000389454 0.000096784 -0.000794190 0.000430267 0.000197621 0.000033085 0.000015750 0.000029591 -0.000043463 -0.000034236 -0.000069581 -0.000031113 0.000003856 -0.000073191 0.000000074 0.000057250 0.000049920 0.000108333 -0.000331662 -0.000118197 0.000095674 0.000028203 -0.000078300 0.000035321 -0.000039067 -0.000119615 -0.000002375 0.000010355 0.000005008 0.000009078 -0.000011353 -0.000023383 -0.000146834 0.000470554 0.001110300 -0.000128685 -0.000060122 -0.000567301 -0.000129304 0.000016535 0.000280632 0.000009968 0.000002908 0.000003749 0.000013575 0.000008300 -0.000007583 -0.000001079 0.000050038 0.000054887 0.000059194 0.000006523 -0.000049960 -0.000058584 0.000036024 0.000029512 0.000599094 -0.000783560 -0.000614091 0.000120359 -0.000033543 -0.000103594 -0.000003530 -0.000025726 -0.000103151 0.004381447 0.000832730 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1667.76114265463 -1667.76114416644 -0.000001511802 -1667.76114417379 -0.000000007349 -1667.76114417885 -0.000000005063 -1667.76114417970 -0.000000000847 -1667.76114417985 -0.000000000158 -1667.76114418020 -0.000000000346 -1667.76114418023 -0.000000000031 -1667.76114418014 0.000000000095 -1667.76114418 9 1.661683268329e+03 -9.282952855459e+03 3.266467454365e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245476083 LenY= 4244860643 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) PT416137.400S 2024-10-15T22:14:32.000 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 50 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 C H H H H H H H H H H H H H H H H H H H H H H 0.405493 0.194962 -0.050013 -0.000889 -0.234744 -0.291005 0.499202 -0.049567 -0.439243 -0.063425 0.037903 0.318710 -0.092496 -0.435038 -0.495315 -0.479131 1.303292 -0.063020 -0.098840 -0.481745 -0.233656 -0.870671 -0.694020 -0.490095 -0.835842 0.800075 -0.177629 -0.227112 0.193476 0.149918 0.114052 0.117033 0.122473 0.122738 0.146212 0.117517 0.127123 0.125519 0.130223 0.207435 0.176273 0.144705 0.147871 0.146847 0.163526 0.152573 0.162278 0.170608 0.146161 0.159298 -0.00000 -101.56097 -19.17418 -19.17173 -19.16542 -19.10241 -14.36084 -10.29895 -10.24898 -10.24575 -10.23561 -10.22745 -10.22367 -10.22170 -10.20631 -10.19966 -10.19923 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2.98701 2.99012 3.00920 3.01805 3.03764 3.04091 3.05314 3.05623 3.06417 3.08107 3.08963 3.10276 3.12051 3.12825 3.13398 3.14097 3.16543 3.18394 3.19431 3.19766 3.21907 3.22372 3.23137 3.25130 3.25803 3.27694 3.28134 3.32643 3.33601 3.36277 3.38372 3.38864 3.40956 3.42897 3.43546 3.44498 3.46489 3.49248 3.54610 3.56166 3.58718 3.59226 3.60068 3.61162 3.62889 3.65460 3.68097 3.77265 3.78518 3.79239 3.79646 3.80874 3.81443 3.84956 3.86269 3.86901 3.88703 3.93081 3.99136 4.01083 4.02658 4.04481 4.04990 4.07120 4.08927 4.10536 4.13418 4.13712 4.15410 4.16024 4.20932 4.30328 4.33587 4.37122 4.41871 4.44125 4.58063 4.80667 4.82566 4.86322 5.08312 5.09343 5.12325 5.20358 5.25876 5.41473 5.44795 5.52684 5.65987 5.79617 5.80421 5.90889 9.77577 23.54228 23.64046 23.77539 23.80777 23.86999 23.88912 23.91427 23.92027 23.92450 23.93388 23.93655 23.97787 23.99281 24.01554 24.02627 24.06549 24.08893 24.10346 24.15990 24.19112 24.21302 24.22597 25.82415 26.12372 26.59772 35.59920 49.92078 49.95173 49.97643 50.06606 215.76667 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 50 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 C H H H H H H H H H H H H H H H H H H H H H H 0.405526 0.203260 -0.048760 0.019616 -0.228121 -0.290915 0.485560 -0.058948 -0.461730 -0.069652 0.105654 0.230004 -0.078374 -0.441094 -0.457527 -0.504146 1.315625 -0.034111 -0.048681 -0.462681 -0.335472 -0.833592 -0.663051 -0.545465 -0.833062 0.795494 -0.180926 -0.238121 0.193306 0.150968 0.113587 0.115234 0.122619 0.123161 0.151346 0.106457 0.127447 0.125407 0.130508 0.213984 0.177100 0.136864 0.148441 0.147673 0.165025 0.153174 0.162721 0.182236 0.146838 0.159595 -0.00000 -1.54857019e-01 -1.45186517e-01 1.20144915e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3936 -0.3690 0.3054 0.6200 -176.4897 -165.0580 -169.3788 -4.5100 8.8626 1.7653 -6.1809 5.2508 0.9301 -4.5100 8.8626 1.7653 -204.7070 4.9215 19.3482 -1.7170 -66.7778 -16.3043 -24.9007 15.9720 -10.6279 -16.9281 -17186.5849 -2974.0016 -1562.8535 141.2490 151.5601 -11.8946 42.8911 66.0654 5.8634 -3010.4035 -3034.3907 -790.1573 -73.7668 47.5627 -2.2356 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1667.7611442 2.962E-9 1.882E-6 -4.6154997,4.0088633,0.6066365,-2.9197871,6.7957741,1.1048813 C01 [X(C22H22Cl1N1O4)] -0.1536077 -0.1367145 0.1311809 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Gaussian 16 GINC-HAMILTON04 APULGAR Optimization enoxastrobin CONF37 gas EM64L-G16RevC.01 144 C1[X(C22H22ClNO4)] 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 0 377.6926999999997 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;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.745,1.1662,.2292;-2.2815,-1.1773,-1.541;-4.5646,-1.235,.5979;-.604,1.09,1.61;-2.9468,-2.2945,1.7507;-1.0146,-.6061,-1.5967;-3.3842,1.0297,-1.1576;-3.1184,1.1085,.2228;-3.2648,-.2372,-1.9815;-3.8371,2.1705,-1.827;-3.3119,2.3334,.8759;-2.6005,-.0307,1.0284;-4.0422,3.3755,-1.1625;-3.7745,3.4575,.2013;-3.3446,-1.2964,1.1798;-1.4134,.0231,1.6659;3.6124,-.6862,-.3327;-.1151,-1.3925,-1.1035;2.3034,-1.3256,-.4785;1.2075,-.7853,-1.0443;4.6682,-1.418,.2366;3.8746,.6409,-.7201;-.4202,-2.7713,-.5866;5.9322,-.8642,.4111;5.1307,1.2073,-.5529;6.1549,.4493,.0132;-5.3431,-2.4414,.6584;.6783,.9383,2.2333;-4.1964,-.8047,-1.9261;-3.0694,.0219,-3.0269;-4.0246,2.1141,-2.8949;-3.0951,2.3927,1.9359;-4.3956,4.2432,-1.708;-3.92,4.3893,.7359;-1.0729,-.828,2.2506;2.2408,-2.3276,-.0645;1.2403,.2149,-1.4644;4.4971,-2.4434,.547;3.0894,1.2462,-1.1562;-.9944,-2.7134,.342;-1.0447,-3.3039,-1.3061;.485,-3.3501,-.4105;6.7351,-1.4427,.8497;5.3194,2.2295,-.8554;-4.8228,-3.256,.1509;-6.279,-2.2089,.1539;-5.5272,-2.729,1.6949;1.2655,.1719,1.7207;.5682,.6861,3.2929;1.177,1.901,2.1383; Optimization enoxastrobin CONF37 gas 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 50 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 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 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 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 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: "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 3 4 4 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 16 17 17 17 18 18 19 19 20 21 21 22 22 23 23 23 24 24 25 25 27 27 27 28 28 28 26 6 9 15 27 16 28 15 18 8 9 10 11 12 29 30 13 31 14 32 15 16 14 33 34 35 19 21 22 20 23 20 36 37 24 38 25 39 40 41 42 26 43 26 44 45 46 47 48 49 50 1.7576 1.3908 1.4299 1.3531 1.437 1.3403 1.4339 1.2167 1.2926 1.408 1.516 1.3981 1.4015 1.4883 1.0922 1.0947 1.3912 1.0858 1.3902 1.0836 1.476 1.3485 1.3922 1.0842 1.0841 1.0873 1.4641 1.4051 1.4071 1.4565 1.5037 1.3465 1.086 1.0853 1.391 1.085 1.3879 1.0831 1.0933 1.0915 1.0888 1.3904 1.0825 1.3943 1.0826 1.0918 1.0883 1.0912 1.0931 1.0948 1.0884 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 15 16 2 8 8 9 7 7 11 2 2 2 7 7 29 7 7 13 8 8 14 8 8 15 10 10 14 11 11 13 3 3 5 4 4 12 19 19 21 6 6 20 17 17 20 18 18 19 17 17 24 17 17 25 18 18 18 40 40 41 21 21 26 22 22 26 1 1 24 3 3 3 45 45 46 4 4 4 48 48 49 2 3 4 6 7 7 7 8 8 8 9 9 9 9 9 9 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 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 9 27 28 18 9 10 10 11 12 12 7 29 30 29 30 30 13 31 31 14 32 32 15 16 16 14 33 33 13 34 34 5 12 12 12 35 35 21 22 22 20 23 23 20 36 36 19 37 37 24 38 38 25 39 39 40 41 42 41 42 42 26 43 43 26 44 44 24 25 25 45 46 47 46 47 47 48 49 50 49 50 50 110.1195 115.6118 115.9554 111.6346 124.3827 119.0048 116.5697 118.6644 123.6091 117.6998 115.8645 103.2571 109.0945 109.8425 109.5906 108.8775 121.7222 118.9796 119.2961 121.7715 118.4238 119.8043 122.448 122.112 115.4394 119.3778 120.0588 120.5591 119.4501 120.0243 120.5251 122.2655 111.8101 125.9244 122.9325 117.1593 119.9063 118.9912 123.4426 117.5618 113.191 123.2165 123.537 126.4622 114.6169 118.913 126.0799 113.3228 120.5145 121.7566 119.319 118.9242 121.3561 120.1857 118.4579 110.4878 109.688 111.9852 106.574 109.112 108.8321 119.0584 120.8038 120.1378 119.4602 120.628 119.9118 119.6746 119.5188 120.8064 110.4003 105.486 110.6501 110.7147 108.9798 110.5854 110.5323 110.8015 106.1514 110.2683 109.4608 109.5346 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 6 6 6 27 27 15 15 15 28 28 16 16 16 2 2 9 9 10 10 8 8 8 10 10 10 8 8 9 9 7 7 12 12 7 7 11 11 7 7 31 31 8 8 32 32 8 8 16 16 8 8 15 15 10 10 33 33 21 21 22 22 19 19 22 22 19 19 21 21 6 6 23 23 6 6 6 20 20 20 17 17 36 36 17 17 38 38 17 17 39 39 21 21 43 43 22 22 44 44 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 6 9 9 9 15 15 27 27 27 16 16 28 28 28 18 18 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 23 23 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 18 7 29 30 5 12 45 46 47 12 35 48 49 50 20 23 11 12 11 12 2 29 30 2 29 30 13 31 13 31 14 32 14 32 15 16 15 16 14 33 14 33 13 34 13 34 3 5 3 5 4 35 4 35 11 34 11 34 20 36 20 36 24 38 24 38 25 39 25 39 19 37 19 37 40 41 42 40 41 42 18 37 18 37 26 43 26 43 26 44 26 44 1 25 1 25 1 24 1 24 174.8029 -61.7639 178.1188 62.4405 -2.0329 178.029 -60.6408 179.7131 60.0885 -174.0721 5.419 64.1064 -58.4405 -177.2835 -175.267 2.1092 -177.839 4.0845 -0.3062 -178.3828 -30.2619 86.218 -154.2089 152.1506 -91.3694 28.2036 -0.5722 178.8903 177.1513 -3.3862 0.9232 -179.301 179.114 -1.1102 -61.0988 118.5981 120.8073 -59.4957 0.8493 -179.904 -178.6116 0.6351 -0.6554 179.6132 179.5718 -0.1596 -4.9423 175.1223 175.342 -4.5935 -0.9527 179.5696 178.7641 -0.7136 -0.2327 179.4973 -179.4756 0.2544 -177.3982 3.6461 3.383 -175.5726 -179.5344 0.6437 -0.2698 179.9083 179.5159 -0.2851 0.2868 -179.5142 174.0691 -2.6117 -3.2974 -179.9782 -70.2118 46.9895 167.9324 106.8945 -135.9042 -14.9613 -175.4953 0.9664 3.4201 179.8818 0.1164 -179.8795 179.939 -0.0569 -0.1514 179.9794 179.6529 -0.2163 179.8732 0.0297 -0.1308 -179.9743 -179.8559 -0.0121 0.0142 179.858 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00051 0.00096 0.00212 0.00315 0.00402 0.00624 0.00715 0.00780 0.01459 0.01501 0.01623 0.01710 0.01719 0.01740 0.01777 0.01851 0.01945 0.01976 0.02093 0.02162 0.02189 0.02211 0.02229 0.02429 0.02445 0.02499 0.02612 0.02625 0.02639 0.02697 0.02778 0.02843 0.02923 0.04191 0.04267 0.04948 0.05414 0.05742 0.05848 0.06745 0.07431 0.08325 0.08449 0.08528 0.08686 0.09371 0.10457 0.11066 0.11276 0.11377 0.11770 0.11941 0.11945 0.12181 0.12235 0.12419 0.12638 0.12712 0.12722 0.13033 0.13432 0.13591 0.14377 0.14770 0.15361 0.16004 0.17258 0.18089 0.18309 0.18327 0.18516 0.18634 0.18708 0.18844 0.18999 0.19306 0.19332 0.19530 0.19619 0.19745 0.20010 0.20720 0.22368 0.22855 0.23378 0.23742 0.24224 0.24741 0.25020 0.25544 0.25946 0.27813 0.28516 0.29620 0.30007 0.31806 0.32812 0.32905 0.32988 0.33316 0.33445 0.33480 0.33604 0.33642 0.34147 0.34179 0.34396 0.34471 0.34609 0.34873 0.35018 0.35156 0.35437 0.35466 0.35570 0.35613 0.35743 0.35948 0.35967 0.36142 0.36650 0.36925 0.37007 0.38797 0.40929 0.41146 0.41373 0.42950 0.43102 0.44348 0.45677 0.45697 0.46100 0.46248 0.46418 0.46651 0.50226 0.50396 0.52831 0.58036 0.59786 0.73904 0.80836 1.21970 Angle between quadratic step and forces= 76.78 degrees. 1 2 0.00011988 0.00000002 0.00000001 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 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 3.32142 2.62826 2.70208 2.55699 2.71561 2.53280 2.70969 2.29924 2.44273 2.66076 2.86475 2.64195 2.64844 2.81251 2.06403 2.06860 2.62904 2.05177 2.62708 2.04762 2.78917 2.54837 2.63086 2.04882 2.04874 2.05478 2.76671 2.65523 2.65906 2.75239 2.84166 2.54455 2.05222 2.05101 2.62861 2.05027 2.62282 2.04684 2.06602 2.06271 2.05755 2.62747 2.04554 2.63484 2.04579 2.06320 2.05668 2.06211 2.06567 2.06882 2.05669 1.92195 2.01781 2.02380 1.94839 2.17089 2.07702 2.03452 2.07109 2.15739 2.05425 2.02222 1.80218 1.90406 1.91711 1.91272 1.90027 2.12445 2.07659 2.08211 2.12531 2.06688 2.09098 2.13712 2.13126 2.01480 2.08354 2.09542 2.10415 2.08480 2.09482 2.10356 2.13394 1.95145 2.19780 2.14558 2.04482 2.09276 2.07679 2.15448 2.05184 1.97556 2.15053 2.15613 2.20718 2.00044 2.07542 2.20051 1.97786 2.10337 2.12505 2.08251 2.07562 2.11806 2.09764 2.06748 1.92838 1.91442 1.95451 1.86007 1.90436 1.89948 2.07796 2.10842 2.09680 2.08497 2.10536 2.09285 2.08872 2.08600 2.10847 1.92685 1.84108 1.93121 1.93234 1.90206 1.93008 1.92915 1.93385 1.85269 1.92454 1.91045 1.91174 3.05089 -1.07798 3.10876 1.08979 -0.03548 3.10719 -1.05838 3.13658 1.04874 -3.03813 0.09458 1.11887 -1.01998 -3.09418 -3.05899 0.03681 -3.10388 0.07129 -0.00534 -3.11337 -0.52817 1.50479 -2.69145 2.65553 -1.59470 0.49225 -0.00999 3.12222 3.09187 -0.05910 0.01611 -3.12939 3.12613 -0.01938 -1.06638 2.06993 2.10849 -1.03840 0.01482 -3.13992 -3.11736 0.01109 -0.01144 3.13484 3.13412 -0.00278 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0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00002 0.00001 -0.00004 0.00003 0.00002 0.00004 0.00003 0.00004 -0.00021 -0.00020 -0.00021 -0.00005 -0.00008 -0.00029 -0.00030 -0.00031 -0.00000 0.00003 0.00000 0.00002 0.00001 0.00003 -0.00003 -0.00002 -0.00003 -0.00003 -0.00003 -0.00004 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00003 0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00006 -0.00005 -0.00005 -0.00004 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00020 0.00018 0.00019 0.00017 -0.00003 -0.00003 -0.00002 -0.00001 0.00003 0.00005 0.00002 0.00003 -0.00008 -0.00008 -0.00011 -0.00011 -0.00005 -0.00005 -0.00006 -0.00002 -0.00001 -0.00003 -0.00003 -0.00003 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00002 3.32142 2.62830 2.70208 2.55697 2.71562 2.53280 2.70970 2.29925 2.44273 2.66076 2.86474 2.64195 2.64845 2.81249 2.06404 2.06860 2.62904 2.05177 2.62707 2.04762 2.78919 2.54837 2.63086 2.04882 2.04874 2.05478 2.76671 2.65522 2.65906 2.75241 2.84167 2.54455 2.05222 2.05101 2.62861 2.05027 2.62282 2.04684 2.06601 2.06271 2.05755 2.62747 2.04554 2.63484 2.04579 2.06320 2.05668 2.06211 2.06567 2.06882 2.05669 1.92195 2.01781 2.02380 1.94839 2.17088 2.07703 2.03452 2.07108 2.15739 2.05426 2.02223 1.80217 1.90406 1.91712 1.91272 1.90026 2.12446 2.07658 2.08211 2.12532 2.06688 2.09098 2.13713 2.13125 2.01479 2.08353 2.09543 2.10415 2.08480 2.09482 2.10356 2.13394 1.95145 2.19779 2.14557 2.04482 2.09276 2.07679 2.15447 2.05184 1.97556 2.15055 2.15612 2.20719 2.00044 2.07542 2.20049 1.97787 2.10338 2.12505 2.08251 2.07562 2.11806 2.09763 2.06749 1.92838 1.91441 1.95450 1.86007 1.90437 1.89948 2.07796 2.10842 2.09680 2.08497 2.10536 2.09285 2.08872 2.08600 2.10847 1.92684 1.84107 1.93121 1.93234 1.90206 1.93009 1.92916 1.93384 1.85269 1.92455 1.91044 1.91175 3.05085 -1.07795 3.10878 1.08983 -0.03545 3.10723 -1.05859 3.13639 1.04853 -3.03818 0.09450 1.11858 -1.02028 -3.09449 -3.05899 0.03684 -3.10387 0.07131 -0.00534 -3.11334 -0.52820 1.50477 -2.69149 2.65550 -1.59472 0.49221 -0.00999 3.12222 3.09187 -0.05910 0.01611 -3.12940 3.12611 -0.01940 -1.06636 2.06993 2.10852 -1.03837 0.01482 -3.13992 -3.11736 0.01109 -0.01144 3.13485 3.13412 -0.00278 -0.08632 3.05641 3.06025 -0.08021 -0.01664 3.13410 3.12000 -0.01244 -0.00405 3.13282 -3.13244 0.00444 -3.09598 0.06381 0.05924 -3.06415 -3.13350 0.01121 -0.00473 3.13998 3.13318 -0.00493 0.00502 -3.13308 3.03800 -0.04566 -0.05766 -3.14132 -1.22548 0.82007 2.93091 1.86565 -2.37199 -0.26115 -3.06300 0.01684 0.05969 3.13953 0.00204 -3.13948 3.14053 -0.00099 -0.00265 3.14123 3.13552 -0.00379 3.13938 0.00053 -0.00228 -3.14114 -3.13908 -0.00022 0.00024 3.13910 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000001 0.000718 0.000120 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.468453e-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 3 4 4 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 16 17 17 17 18 18 19 19 20 21 21 22 22 23 23 23 24 24 25 25 27 27 27 28 28 28 26 6 9 15 27 16 28 15 18 8 9 10 11 12 29 30 13 31 14 32 15 16 14 33 34 35 19 21 22 20 23 20 36 37 24 38 25 39 40 41 42 26 43 26 44 45 46 47 48 49 50 1.7576 1.3908 1.4299 1.3531 1.437 1.3403 1.4339 1.2167 1.2926 1.408 1.516 1.3981 1.4015 1.4883 1.0922 1.0947 1.3912 1.0858 1.3902 1.0836 1.476 1.3485 1.3922 1.0842 1.0841 1.0873 1.4641 1.4051 1.4071 1.4565 1.5037 1.3465 1.086 1.0853 1.391 1.085 1.3879 1.0831 1.0933 1.0915 1.0888 1.3904 1.0825 1.3943 1.0826 1.0918 1.0883 1.0912 1.0931 1.0948 1.0884 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 15 16 2 8 8 9 7 7 11 2 2 2 7 7 29 7 7 13 8 8 14 8 8 15 10 10 14 11 11 13 3 3 5 4 4 12 19 19 21 6 6 20 17 17 20 18 18 19 17 17 24 17 17 25 18 18 18 40 40 41 21 21 26 22 22 26 1 1 24 3 3 3 45 45 46 4 4 4 48 48 49 2 3 4 6 7 7 7 8 8 8 9 9 9 9 9 9 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 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 9 27 28 18 9 10 10 11 12 12 7 29 30 29 30 30 13 31 31 14 32 32 15 16 16 14 33 33 13 34 34 5 12 12 12 35 35 21 22 22 20 23 23 20 36 36 19 37 37 24 38 38 25 39 39 40 41 42 41 42 42 26 43 43 26 44 44 24 25 25 45 46 47 46 47 47 48 49 50 49 50 50 110.1195 115.6118 115.9554 111.6346 124.3827 119.0048 116.5697 118.6644 123.6091 117.6998 115.8645 103.2571 109.0945 109.8425 109.5906 108.8775 121.7222 118.9796 119.2961 121.7715 118.4238 119.8043 122.448 122.112 115.4394 119.3778 120.0588 120.5591 119.4501 120.0243 120.5251 122.2655 111.8101 125.9244 122.9325 117.1593 119.9063 118.9912 123.4426 117.5618 113.191 123.2165 123.537 126.4622 114.6169 118.913 126.0799 113.3228 120.5145 121.7566 119.319 118.9242 121.3561 120.1857 118.4579 110.4878 109.688 111.9852 106.574 109.112 108.8321 119.0584 120.8038 120.1378 119.4602 120.628 119.9118 119.6746 119.5188 120.8064 110.4003 105.486 110.6501 110.7147 108.9798 110.5854 110.5323 110.8015 106.1514 110.2683 109.4608 109.5346 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 6 6 6 27 27 15 15 15 28 28 16 16 16 2 2 9 9 10 10 8 8 8 10 10 10 8 8 9 9 7 7 12 12 7 7 11 11 7 7 31 31 8 8 32 32 8 8 16 16 8 8 15 15 10 10 33 33 21 21 22 22 19 19 22 22 19 19 21 21 6 6 23 23 6 6 6 20 20 20 17 17 36 36 17 17 38 38 17 17 39 39 21 21 43 43 22 22 44 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 6 9 9 9 15 15 27 27 27 16 16 28 28 28 18 18 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 23 23 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 18 7 29 30 5 12 45 46 47 12 35 48 49 50 20 23 11 12 11 12 2 29 30 2 29 30 13 31 13 31 14 32 14 32 15 16 15 16 14 33 14 33 13 34 13 34 3 5 3 5 4 35 4 35 11 34 11 34 20 36 20 36 24 38 24 38 25 39 25 39 19 37 19 37 40 41 42 40 41 42 18 37 18 37 26 43 26 43 26 44 26 44 1 25 1 25 1 24 1 174.8029 -61.7639 178.1188 62.4405 -2.0329 178.029 -60.6408 179.7131 60.0885 -174.0721 5.419 64.1064 -58.4405 -177.2835 -175.267 2.1092 -177.839 4.0845 -0.3062 -178.3828 -30.2619 86.218 -154.2089 152.1506 -91.3694 28.2036 -0.5722 178.8903 177.1513 -3.3862 0.9232 -179.301 179.114 -1.1102 -61.0988 118.5981 120.8073 -59.4957 0.8493 -179.904 -178.6116 0.6351 -0.6554 179.6132 179.5718 -0.1596 -4.9423 175.1223 175.342 -4.5935 -0.9527 179.5696 178.7641 -0.7136 -0.2327 179.4973 -179.4756 0.2544 -177.3982 3.6461 3.383 -175.5726 -179.5344 0.6437 -0.2698 179.9083 179.5159 -0.2851 0.2868 -179.5142 174.0691 -2.6117 -3.2974 -179.9782 -70.2118 46.9895 167.9324 106.8945 -135.9042 -14.9613 -175.4953 0.9664 3.4201 179.8818 0.1164 -179.8795 179.939 -0.0569 -0.1514 179.9794 179.6529 -0.2163 179.8732 0.0297 -0.1308 -179.9743 -179.8559 -0.0121 0.0142 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 784 A 756 A 756 1201 784 105 105 2687.0995250498 50 50 50 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 -0.0585364643 0.000000 10.447817 0.000000 12.547090 3.129002 0.000000 8.462831 4.228833 4.702793 0.000000 11.340458 3.539213 2.251448 4.118598 0.000000 9.121765 1.390818 4.220688 3.650761 4.217734 0.000000 11.216166 2.496784 3.099033 3.923332 4.438472 2.912662 0.000000 10.863534 3.006070 2.779330 2.871620 3.734233 3.267452 1.408014 0.000000 11.316876 1.429880 3.055853 4.662531 4.273489 2.312373 1.515960 2.586776 0.000000 11.806009 3.702645 4.243446 4.840721 5.790407 3.965941 1.398058 2.417858 2.479648 0.000000 11.137141 4.384965 3.792141 3.068770 4.723987 4.475654 2.416573 1.401497 3.843777 2.758193 0.000000 10.445200 2.831661 2.343790 2.362243 2.401277 3.120496 2.552937 1.488316 3.089221 3.811547 2.473553 0.000000 12.072965 4.896023 4.962677 4.972987 6.467985 5.020690 2.436284 2.812726 3.785057 1.391231 2.402908 4.298903 0.000000 11.745255 5.171649 4.775054 4.200154 6.014237 5.230899 2.809451 2.438967 4.321475 2.402921 1.390190 3.772281 1.392190 0.000000 11.399462 2.923494 1.353100 3.659321 1.216708 3.689732 3.297844 2.598226 3.334917 4.615484 3.642676 1.475966 5.272490 4.872565 0.000000 9.340620 3.532490 3.557227 1.340299 2.780232 3.346532 3.587407 2.483433 4.098574 4.762940 3.092881 1.348538 5.113549 4.417572 2.388934 0.000000 4.563522 6.036498 8.248098 4.970666 7.067537 4.797260 7.251066 6.988057 7.086273 8.117192 7.650142 6.393990 8.705110 8.486600 7.145612 5.454909 0.000000 8.372870 2.220575 4.766304 3.710112 4.120494 1.292639 4.069070 4.127219 3.467814 5.203055 5.293373 3.546402 6.177315 6.214212 3.956271 3.370298 3.871358 0.000000 6.026694 4.708773 6.952485 4.318619 5.785562 3.574606 6.193423 5.984384 5.869260 7.193577 6.837742 5.291176 7.926875 7.764153 5.886497 4.498011 1.464079 2.498896 0.000000 6.940449 3.545892 6.017975 3.720700 5.229458 2.296769 4.938746 4.889297 4.602130 5.898944 5.817068 4.400744 6.699676 6.661353 5.092036 3.855819 2.509947 1.456503 1.346520 0.000000 4.018105 7.177450 9.241667 5.997686 7.813315 6.026165 8.530904 8.186167 8.321376 9.459133 8.840968 7.442136 10.040180 9.749387 8.068980 6.411285 1.405085 4.967534 2.472226 3.743968 0.000000 4.019581 6.471296 8.745121 5.068484 7.826414 5.121358 7.282437 7.071752 7.302937 7.939505 7.553665 6.740641 8.387502 8.203175 7.712310 5.834168 1.407114 4.494415 2.528671 3.041865 2.404969 0.000000 9.101678 2.629821 4.575923 4.446130 3.474739 2.462073 4.853752 4.794581 4.056897 6.134722 6.046338 3.856500 7.157702 7.118254 3.721168 3.724035 4.546871 1.503744 3.085426 2.608203 5.329240 5.486922 0.000000 2.728030 8.448308 10.505054 6.926704 9.092666 7.235802 9.635577 9.264999 9.523746 10.471783 9.792576 8.595568 10.951738 10.627441 9.318624 7.504644 2.442637 6.256464 3.764617 4.944442 1.391001 2.789020 6.707133 0.000000 2.729140 7.848741 10.064170 6.130126 9.100197 6.491724 8.538190 8.285986 8.637724 9.108880 8.636316 7.987772 9.445326 9.215998 9.005567 7.010663 2.436973 5.880497 3.796624 4.427572 2.780138 1.387938 6.829511 2.421353 0.000000 1.757621 8.731198 10.866766 6.974489 9.663705 7.423447 9.628220 9.299008 9.652947 10.304784 9.690927 8.827148 10.673599 10.376813 9.728734 7.758324 2.805907 6.629632 4.269152 5.207622 2.397251 2.402907 7.345988 1.390396 1.394296 0.000000 13.583057 3.976041 1.437037 5.986255 2.637691 5.214405 4.379924 4.212062 4.018337 5.451143 5.193453 3.670162 6.232465 6.120962 2.361572 4.746767 9.179600 5.615768 7.810745 6.967948 10.072324 9.816728 5.088621 11.387823 11.157085 11.873372 0.000000 7.348914 5.242280 5.906481 1.433908 4.881075 4.463198 5.292554 4.299516 5.890153 6.196234 4.439705 3.625147 6.305132 5.504871 4.720983 2.352613 4.222811 4.146853 3.888445 3.740764 5.045512 4.362024 4.787403 5.845743 5.259103 5.929636 7.082419 0.000000 12.293350 1.988426 2.586758 5.385022 4.159350 3.204888 2.148299 3.072549 1.092239 2.998465 4.298959 3.446019 4.252128 4.782257 3.257893 4.618718 7.970561 4.204617 6.679394 5.475353 9.145132 8.287647 4.463292 10.394915 9.639868 10.605733 3.267061 6.640884 0.000000 11.351841 2.065645 4.117588 5.359089 5.310985 2.581083 2.146912 3.426980 1.094658 2.577968 4.542439 4.082719 3.958425 4.766766 4.417002 4.976424 7.239281 3.798428 6.097375 4.782732 8.520240 7.343347 4.557982 9.676518 8.646829 9.721782 4.981880 6.523463 1.779029 0.000000 12.214036 3.962970 4.869089 5.748303 6.494588 4.259660 2.145763 3.398946 2.634512 1.085750 3.843796 4.692664 2.143046 3.384319 5.356994 5.656108 8.528235 5.548866 7.597050 6.261521 9.891749 8.324561 6.495163 10.905908 9.493490 10.716851 5.926000 7.056833 3.080201 2.303774 0.000000 11.041978 5.049260 4.136407 2.829922 4.693147 5.079345 3.392743 2.141018 4.721274 3.841703 1.083555 2.634555 3.385616 2.145728 3.774028 2.918199 7.721179 5.696110 6.985630 6.123166 8.813432 7.661594 6.339078 9.717246 8.675361 9.645503 5.482123 4.054949 5.133294 5.500048 4.927254 0.000000 12.673397 5.820569 5.946132 5.943680 7.536785 5.912569 3.413535 3.896857 4.628999 2.149890 3.390881 5.383008 1.084190 2.156038 6.334919 6.171360 9.503604 7.102755 8.797751 7.557858 10.861956 9.074650 8.140256 11.714956 10.064812 11.343235 7.154116 7.225040 5.056518 4.617118 2.465607 4.288758 0.000000 12.112764 6.233517 5.662864 4.758708 6.830117 6.231911 3.893546 3.416081 5.405436 3.390950 2.148554 4.622087 2.155644 1.084147 5.732017 5.119770 9.145548 7.161769 8.536240 7.499206 10.379374 8.770859 8.079116 11.170169 9.679957 10.842082 6.977828 5.941133 5.843023 5.827310 4.286093 2.471234 2.494080 0.000000 9.263870 3.994834 3.884482 2.075860 2.431373 3.854148 4.517670 3.470746 4.802449 5.767031 4.110691 2.112590 6.175371 5.464822 2.554707 1.087344 5.352181 3.533549 4.369807 4.007258 6.112605 5.954908 3.500235 7.242714 7.105363 7.673236 4.834544 2.487384 5.215495 5.706198 6.621573 3.815940 7.240739 6.133641 0.000000 6.526062 4.894372 6.924361 4.751574 5.496111 3.988696 6.641402 6.372660 6.193233 7.764087 7.310428 5.468922 8.556147 8.350032 5.814504 4.676899 2.155805 2.739438 1.085986 2.099160 2.609623 3.451269 2.747836 3.999258 4.591875 4.799692 7.619205 4.288044 6.871865 6.518840 8.185140 7.399652 9.482573 9.149585 4.311517 0.000000 6.788531 3.787788 6.328703 3.690405 5.845113 2.403400 4.705823 4.758508 4.557141 5.453106 5.539637 4.585476 6.163268 6.199833 5.504257 4.108189 2.778359 2.133332 2.115470 1.085349 4.160476 2.770371 3.527729 5.166778 4.117077 5.137207 7.409725 3.809433 5.550706 4.588352 5.776965 5.924545 6.931843 6.992642 4.498844 3.070015 0.000000 4.866165 7.205009 9.142084 6.295775 7.542035 6.192789 8.779740 8.409320 8.456163 9.817481 9.160053 7.511944 10.473849 10.166622 7.950349 6.501495 2.155079 5.010094 2.667067 4.012842 1.084958 3.392028 5.056928 2.138188 3.865064 3.376509 9.840880 5.372372 9.185746 8.723703 10.258534 9.108140 11.352346 10.842997 6.044557 2.340521 4.660312 0.000000 4.858042 5.904906 8.235127 4.617120 7.577725 4.524152 6.477260 6.360576 6.576981 7.020017 6.803525 6.227248 7.442706 7.338010 7.301906 5.452989 2.164673 4.151431 2.773309 2.771512 3.395622 1.083139 5.364864 3.871949 2.128914 3.376358 9.380773 4.170956 7.607962 6.552076 7.374650 7.008811 8.081563 7.911512 5.764864 3.831994 2.139534 4.300662 0.000000 9.562507 2.749898 3.872695 4.028165 2.443735 2.863558 4.687348 4.374110 4.084678 6.052954 5.579093 3.201205 6.973310 6.769718 2.869354 3.068672 5.078124 2.146479 3.670797 3.238417 5.809794 6.007213 1.093288 7.169520 7.327258 7.824490 4.368742 4.439571 4.363513 4.810125 6.554780 5.746781 8.010314 7.691802 2.683927 3.283389 4.102640 5.501934 5.882202 0.000000 9.979926 2.471289 4.505028 5.291917 3.739139 2.713625 4.927044 5.109550 3.845678 6.167503 6.456050 4.310974 7.322546 7.445858 3.936893 4.476357 5.430358 2.135105 3.976020 3.388822 6.210798 6.332840 1.091540 7.588055 7.684633 8.225646 4.804153 5.787281 4.069808 4.256931 6.384299 6.867722 8.267325 8.463081 4.333699 3.645499 4.198606 5.906460 6.149533 1.751445 0.000000 8.574087 3.694946 5.566798 4.998342 4.190759 3.344533 5.891707 5.767596 5.120415 7.152932 6.955135 4.754958 8.142158 8.053680 4.627365 4.392507 4.108941 2.161628 2.722138 2.738934 4.653077 5.245358 1.088807 6.043769 6.509427 6.838331 5.994639 5.041603 5.539976 5.554269 7.507794 7.162578 9.119334 8.978773 3.983667 2.061130 3.793461 4.223275 5.335278 1.777716 1.773197 0.000000 2.865632 9.331944 11.304440 7.801022 9.760925 8.169680 10.608657 10.197679 10.462601 11.488770 10.733223 9.443507 11.975588 11.614014 10.086146 8.319406 3.423707 7.123420 4.627914 5.879971 2.156089 3.871458 7.417991 1.082454 3.400629 2.148537 12.120971 6.653406 11.296429 10.644370 11.935041 10.607683 12.757915 12.147357 7.956457 4.670895 6.188313 2.470147 4.954331 7.849664 8.284762 6.655098 0.000000 2.861849 8.357660 10.574008 6.516473 9.776926 6.979278 8.791189 8.579956 9.002272 9.208136 8.803879 8.448881 9.436555 9.237179 9.572843 7.520363 3.418805 6.535644 4.677282 5.102254 3.862691 2.151594 7.617297 3.398593 1.082586 2.149761 11.738801 5.722525 10.045051 8.942161 9.564740 8.866940 9.958123 9.621117 7.736793 5.556126 4.590050 4.947593 2.455693 8.107414 8.445347 7.396065 4.289137 0.000000 13.323362 3.693444 2.085883 6.230134 2.646415 4.957650 4.706280 4.686122 4.010928 5.859255 5.835253 4.013847 6.805199 6.795044 2.661525 4.967080 8.831203 5.216149 7.409816 6.625446 9.667663 9.570231 4.490134 11.020808 10.931016 11.586936 1.091800 7.224321 3.273435 4.890530 6.225162 6.170801 7.737976 7.720682 4.936122 7.127606 7.170585 9.363612 9.196784 3.871373 4.049549 5.338198 11.720099 11.574445 0.000000 14.424665 4.462812 2.021078 6.723719 3.696125 5.774704 4.537424 4.582581 4.187222 5.391279 5.473371 4.363553 6.158000 6.195373 3.239765 5.562605 10.019765 6.343588 8.650926 7.714244 10.976031 10.582137 5.932113 12.287744 11.931068 12.715643 1.088347 7.914146 3.261206 5.039345 5.750297 5.872600 6.974474 7.031393 5.779854 8.523473 8.064353 10.785837 10.070803 5.311998 5.543321 6.882785 13.055210 12.459618 1.793637 0.000000 13.909460 4.838681 2.088510 6.231333 2.617368 5.975319 5.182339 4.764050 4.984260 6.266170 5.586268 4.036107 6.901720 6.601150 2.661094 4.949601 9.582096 6.237599 8.246924 7.525718 10.382231 10.275337 5.593562 11.680914 11.581731 12.222952 1.091224 7.228253 4.311081 5.991909 6.839563 5.674928 7.840372 7.360254 4.874754 7.974876 8.027850 10.093848 9.908405 4.730422 5.424847 6.400380 12.358506 12.195903 1.777010 1.791763 0.000000 6.722929 5.004007 6.101673 2.085776 4.881275 4.099939 5.535400 4.726431 5.864856 6.528175 5.132107 3.932746 6.837215 6.205312 4.868399 2.683563 3.234326 3.511347 2.855926 2.926559 4.038338 3.603485 4.102103 4.956503 4.602250 5.186399 7.185522 1.093105 6.639644 6.430722 7.284339 4.898273 7.770443 6.756233 2.597835 3.222684 3.185455 4.319789 3.571770 3.915698 5.155568 4.189981 5.769066 5.225391 7.161130 8.064914 7.386235 0.000000 7.818198 5.912656 6.107343 2.090356 4.859725 5.299385 5.962115 4.816057 6.585050 6.915428 4.859089 3.960109 6.952610 6.008156 4.868824 2.648286 4.929077 4.910808 4.613210 4.624398 5.529718 5.199900 5.289687 6.283420 5.989814 6.482595 7.187872 1.094772 7.222297 7.322148 7.837233 4.263056 7.893115 6.355806 2.464194 4.811699 4.827575 5.724542 5.144426 4.765095 6.298637 5.478477 6.966490 6.493484 7.380720 8.069631 7.167318 1.795137 0.000000 6.879235 5.913870 6.721116 2.027029 5.895540 5.003858 5.694431 4.769348 6.424406 6.398167 4.683003 4.385531 6.348915 5.540031 5.620202 3.234122 4.327905 4.798521 4.304358 4.164848 5.178817 4.127409 5.639672 5.765592 4.832703 5.603850 7.972343 1.088354 7.260348 6.945668 7.241181 4.305033 7.164717 5.842763 3.538690 4.885210 3.978183 5.694680 3.865208 5.406861 6.625022 5.877905 6.613150 5.121546 8.157300 8.741914 8.159631 1.781042 1.783216 0.000000 C22H22ClNO4 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 0 377.6926999999997 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;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.7705,1.0004,.2509;-2.3118,-1.0052,-1.6148;-4.5764,-1.2137,.5343;-.5659,.9443,1.707;-2.9676,-2.3989,1.5717;-1.0355,-.453,-1.633;-3.3714,1.1775,-1.0257;-3.0918,1.1289,.3534;-3.282,-.013,-1.9599;-3.8097,2.3809,-1.5865;-3.2575,2.294,1.1144;-2.5873,-.0861,1.0493;-3.9872,3.5253,-.8157;-3.7059,3.4813,.5471;-3.3526,-1.3474,1.0956;-1.3937,-.1094,1.6765;3.6005,-.724,-.4296;-.1458,-1.2954,-1.2209;2.279,-1.3255,-.6178;1.1879,-.7185,-1.1219;4.648,-1.5214,.0615;3.883,.6276,-.7006;-.471,-2.7092,-.8251;5.9233,-1.007,.2711;5.1504,1.1554,-.4969;6.1659,.3327,-.0111;-5.3759,-2.4072,.4958;.719,.7159,2.3009;-4.2231,-.5672,-1.9453;-3.0914,.3345,-2.9803;-4.0077,2.4228,-2.6532;-3.0302,2.2552,2.1732;-4.3298,4.444,-1.2784;-3.8299,4.3643,1.1637;-1.0634,-1.0148,2.1799;2.2021,-2.3591,-.2936;1.2349,.3144,-1.452;4.4613,-2.5673,.2815;3.1049,1.2825,-1.073;-1.0357,-2.7242,.1109;-1.1113,-3.165,-1.5824;.4252,-3.3168,-.7106;6.7195,-1.6358,.6483;5.3548,2.197,-.7097;-4.8748,-3.1823,-.0874;-6.3119,-2.1149,.0237;-5.5558,-2.7826,1.5045;1.2878,-.0118,1.7163;.6138,.3725,3.3351;1.234,1.6746,2.2864; 0.3146448 0.0718908 0.0668128 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= 756 RedAO= T EigKep= 1.02D-06 NBF= 756 NBsUse= 751 1.00D-06 EigRej= 8.96D-07 NBFU= 751 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= 765 761 761 763 765 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1667.76114418030 -1667.76114418 1 1.661683269203e+03 -9.282952854462e+03 3.266467452494e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245476083 LenY= 4244860643 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= 50. Will process 51 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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. 15566 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 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= 740000000 NMat= 150 IRICut= 375 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 72.36% of shell-pairs survive, threshold= 0.20 IRatSp=72. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 6.78D-14 1.00D-09 XBig12= 6.34D+02 1.89D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 6.78D-14 1.00D-09 XBig12= 1.41D+02 1.72D+00. 150 vectors produced by pass 2 Test12= 6.78D-14 1.00D-09 XBig12= 1.68D+00 1.40D-01. 150 vectors produced by pass 3 Test12= 6.78D-14 1.00D-09 XBig12= 8.39D-03 1.07D-02. 150 vectors produced by pass 4 Test12= 6.78D-14 1.00D-09 XBig12= 2.14D-05 3.11D-04. 137 vectors produced by pass 5 Test12= 6.78D-14 1.00D-09 XBig12= 3.37D-08 1.06D-05. 61 vectors produced by pass 6 Test12= 6.78D-14 1.00D-09 XBig12= 4.41D-11 3.58D-07. 5 vectors produced by pass 7 Test12= 6.78D-14 1.00D-09 XBig12= 5.64D-14 1.47D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 953 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 327.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 462.687 0.467 294.851 53.886 -9.523 226.243 626.351 -6.592 470.504 109.747 -26.131 377.380 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT151304.300S 2024-10-16T01:32:06.000 -101.56097 -19.17418 -19.17173 -19.16542 -19.10241 -14.36085 -10.29895 -10.24898 -10.24575 -10.23561 -10.22745 -10.22367 -10.22170 -10.20631 -10.19966 -10.19923 -10.19800 -10.19756 -10.19505 -10.19188 -10.18871 -10.18613 -10.18370 -10.17453 -10.17385 -10.17292 -10.17221 -10.17064 -9.47552 -7.24008 -7.23040 -7.23002 -1.10565 -1.09868 -1.08994 -1.01484 -0.90591 -0.89598 -0.86581 -0.85802 -0.81500 -0.80455 -0.77497 -0.77027 -0.74797 -0.74527 -0.73889 -0.72219 -0.70528 -0.68375 -0.64632 -0.63494 -0.62366 -0.60468 -0.60076 -0.58688 -0.56091 -0.55115 -0.53562 -0.53332 -0.51564 -0.50946 -0.49882 -0.49573 -0.48774 -0.48375 -0.48246 -0.47677 -0.47606 -0.46936 -0.45652 -0.45000 -0.44844 -0.44455 -0.43779 -0.43144 -0.42430 -0.41824 -0.41625 -0.41328 -0.41125 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2.58726 2.59825 2.60753 2.61799 2.62073 2.63212 2.64376 2.64801 2.65415 2.65658 2.67063 2.68065 2.69384 2.69972 2.70455 2.70591 2.71470 2.72557 2.72770 2.74353 2.74759 2.74986 2.75454 2.75845 2.76751 2.77475 2.78334 2.78546 2.79132 2.79848 2.80462 2.81223 2.81390 2.82715 2.83702 2.84407 2.84729 2.84839 2.87359 2.87493 2.88214 2.88602 2.90404 2.90843 2.91337 2.92226 2.93144 2.94032 2.95259 2.96468 2.98701 2.99012 3.00920 3.01805 3.03764 3.04091 3.05314 3.05623 3.06417 3.08107 3.08963 3.10276 3.12051 3.12825 3.13398 3.14097 3.16543 3.18394 3.19431 3.19766 3.21907 3.22372 3.23137 3.25130 3.25803 3.27694 3.28134 3.32643 3.33601 3.36277 3.38372 3.38864 3.40956 3.42897 3.43546 3.44498 3.46489 3.49248 3.54610 3.56166 3.58718 3.59226 3.60068 3.61162 3.62889 3.65460 3.68097 3.77265 3.78518 3.79239 3.79646 3.80874 3.81443 3.84956 3.86269 3.86901 3.88703 3.93081 3.99136 4.01083 4.02658 4.04481 4.04990 4.07120 4.08927 4.10536 4.13418 4.13712 4.15410 4.16024 4.20932 4.30328 4.33587 4.37122 4.41871 4.44125 4.58063 4.80667 4.82566 4.86322 5.08312 5.09343 5.12325 5.20358 5.25876 5.41473 5.44795 5.52684 5.65987 5.79617 5.80421 5.90889 9.77577 23.54228 23.64046 23.77539 23.80777 23.86999 23.88912 23.91427 23.92027 23.92450 23.93388 23.93655 23.97787 23.99281 24.01554 24.02627 24.06549 24.08893 24.10346 24.15990 24.19112 24.21302 24.22597 25.82415 26.12372 26.59772 35.59920 49.92078 49.95173 49.97643 50.06606 215.76667 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 50 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 C H H H H H H H H H H H H H H H H H H H H H H 0.405526 0.203260 -0.048760 0.019616 -0.228121 -0.290916 0.485560 -0.058948 -0.461730 -0.069652 0.105654 0.230004 -0.078374 -0.441094 -0.457527 -0.504146 1.315625 -0.034111 -0.048681 -0.462681 -0.335472 -0.833592 -0.663051 -0.545465 -0.833062 0.795494 -0.180926 -0.238121 0.193306 0.150968 0.113587 0.115234 0.122619 0.123161 0.151346 0.106457 0.127447 0.125407 0.130508 0.213984 0.177100 0.136864 0.148441 0.147673 0.165025 0.153174 0.162721 0.182236 0.146838 0.159595 -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 28 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 C 0.405526 0.203260 -0.048760 0.019616 -0.228121 -0.290916 0.485560 -0.058948 -0.117456 0.043935 0.220888 0.230004 0.044245 -0.317933 -0.457527 -0.352800 1.315625 -0.034111 0.057776 -0.335234 -0.210065 -0.703084 -0.135104 -0.397024 -0.685390 0.795494 0.299994 0.250548 0.00000 -1.54856042e-01 -1.45186861e-01 1.20145866e-01 4.62687313e+02 4.66791422e-01 2.94851381e+02 5.38862783e+01 -9.52281962e+00 2.26242867e+02 -5.4203 -2.0038 -1.7130 -0.0012 -0.0009 0.0011 12.0942 15.6970 19.6435 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.9799 15.6874 19.6353 42.6652 51.0985 60.3242 71.2629 75.5011 93.8789 97.4860 100.9946 117.5165 123.5926 132.5059 139.9053 151.2924 160.9936 175.6856 178.2420 198.0234 221.7764 253.4424 263.5242 266.3368 294.9215 312.9709 316.9769 329.5066 343.1237 370.9519 382.3472 388.6558 405.5960 416.8617 434.4427 450.0955 480.9650 501.4423 509.6408 515.8533 559.1584 568.5826 620.5210 633.6679 646.6362 664.8524 707.9483 721.7218 727.5977 746.8400 764.4281 783.2076 797.1393 827.3428 831.3342 844.7864 855.9613 868.0350 879.2261 889.5112 936.7625 946.0638 948.9834 960.9793 961.9084 977.7506 995.3865 996.4337 1024.7327 1027.1035 1030.6118 1042.4355 1050.2117 1058.8697 1072.5727 1092.8864 1103.6818 1130.1352 1143.0387 1154.1483 1172.6885 1173.0179 1194.7157 1201.2674 1213.4299 1214.6718 1215.5518 1235.2945 1269.7850 1289.0904 1295.5543 1307.9674 1317.5726 1318.4228 1322.6779 1326.9706 1346.6780 1367.0775 1400.2246 1408.7794 1417.1700 1439.5058 1467.5952 1473.6379 1474.7029 1478.7119 1481.8581 1482.9444 1492.8828 1497.7587 1499.5556 1502.9943 1523.3180 1524.2972 1597.5942 1609.6916 1624.8475 1636.9084 1641.7867 1663.5299 1678.8117 1742.8036 3016.5758 3029.9877 3041.2635 3046.9362 3088.5667 3090.0633 3104.0080 3112.8667 3132.9394 3141.3862 3146.2955 3146.9577 3148.6484 3149.4500 3162.7681 3164.0788 3164.8635 3177.7978 3181.8361 3188.8145 3198.5660 3200.1726 7.1217 3.8065 5.4281 5.1094 5.9040 5.1697 4.4882 4.3402 2.5230 2.7999 2.5482 3.0697 2.8999 1.3809 3.4013 1.3167 1.9057 4.0733 3.6785 4.4913 5.6088 4.7043 4.8766 4.0614 3.7976 3.6240 3.9500 3.5055 3.8591 3.8974 5.2213 5.9309 6.2806 3.0448 7.4043 3.3548 4.9662 2.9587 4.1228 4.4725 3.0449 4.4927 5.4605 5.5161 7.0879 6.1266 4.8928 3.7780 4.3299 1.5457 4.0308 5.8469 3.1727 1.3709 1.3810 4.3579 4.4641 3.9222 1.4147 1.9828 5.1122 3.5163 1.6021 1.3405 1.5273 1.3607 1.3059 1.1233 6.9370 3.7259 2.4430 2.2359 1.5978 3.1778 3.7738 2.7752 3.1377 2.5937 1.4213 2.4117 1.2738 1.2726 1.1352 1.5881 1.7209 1.4028 1.9919 2.2027 1.9045 2.3008 1.6051 2.3544 2.2997 2.4986 3.0479 1.4571 2.1195 1.9339 1.4237 1.4296 1.2428 2.5652 1.2011 1.1753 1.6112 1.3565 1.0814 1.0447 1.0461 1.0543 1.1116 1.0497 2.2506 2.4392 6.2752 5.9787 6.0061 7.3715 5.6150 6.5357 5.0474 10.0739 1.0347 1.0631 1.0297 1.0367 1.1003 1.1047 1.0989 1.1066 1.1015 1.1008 1.1058 1.0930 1.0873 1.0897 1.0884 1.0878 1.0879 1.0925 1.0875 1.0973 1.0937 1.0949 0.0006 0.0006 0.0012 0.0055 0.0091 0.0111 0.0134 0.0146 0.0131 0.0157 0.0153 0.0250 0.0261 0.0143 0.0392 0.0178 0.0291 0.0741 0.0689 0.1038 0.1625 0.1780 0.1995 0.1697 0.1946 0.2091 0.2338 0.2242 0.2677 0.3160 0.4497 0.5278 0.6088 0.3117 0.8234 0.4004 0.6769 0.4383 0.6309 0.7012 0.5609 0.8557 1.2388 1.3050 1.7462 1.5956 1.4448 1.1594 1.3505 0.5080 1.3877 2.1132 1.1878 0.5529 0.5623 1.8324 1.9270 1.7412 0.6444 0.9243 2.6431 1.8543 0.8501 0.7293 0.8326 0.7664 0.7623 0.6571 4.2918 2.3159 1.5288 1.4315 1.0383 2.0993 2.5579 1.9529 2.2519 1.9518 1.0941 1.8928 1.0321 1.0317 0.9547 1.3503 1.4929 1.2194 1.7340 1.9804 1.8093 2.2527 1.5873 2.3731 2.3522 2.5589 3.1417 1.5117 2.2647 2.1295 1.6447 1.6716 1.4706 3.1318 1.5241 1.5038 2.0644 1.7476 1.3991 1.3536 1.3736 1.3934 1.4727 1.3971 3.0770 3.3392 9.4365 9.1273 9.3426 11.6373 8.9174 10.6563 8.3815 18.0278 5.5476 5.7507 5.6114 5.6705 6.1839 6.2148 6.2379 6.3178 6.3697 6.4003 6.4496 6.3775 6.3510 6.3685 6.4145 6.4165 6.4201 6.5004 6.4871 6.5739 6.5927 6.6063 0.0075 0.0491 0.1291 0.0268 1.4763 0.3713 1.1800 0.6104 0.7685 0.4387 6.3543 1.6134 0.5384 1.3359 0.5788 0.5517 0.7726 0.6039 0.9828 0.1630 2.6820 7.7489 0.6531 3.4003 0.7697 21.0135 6.5342 0.2709 1.8244 8.2356 4.5665 1.5674 2.9657 0.0102 47.4632 1.1641 1.8147 10.1481 1.8355 17.6331 6.3594 7.5842 3.3046 4.2492 0.4428 7.9625 1.8380 1.3541 2.2031 36.4487 8.5329 29.3068 19.9448 19.2727 18.2824 23.8012 39.4103 2.4283 0.8209 9.5954 1.3010 64.1323 1.6543 1.9519 31.4391 0.4363 0.3562 34.5681 11.9450 34.2416 148.4492 95.9631 6.0481 25.8239 101.5193 43.8634 81.7489 123.2229 4.0438 462.1137 1.7963 0.3220 0.5467 8.9534 172.7845 1.8817 10.2932 2.5879 206.8194 21.7709 100.2899 31.4617 2.0309 19.8734 22.6592 0.7436 7.8402 12.5146 3.9107 49.3152 13.5153 6.9179 19.2708 12.9671 5.5421 8.4915 5.3079 6.6712 12.7800 6.2764 17.6713 13.0849 85.1430 16.3148 0.4421 1.5469 0.9725 15.5085 2.6364 255.9269 5.6250 238.8955 60.7727 63.3339 44.7648 14.5035 9.5441 19.2037 5.8093 20.4690 8.6889 6.4913 13.6135 3.1194 8.9928 7.1088 2.0199 5.7222 18.4979 22.9539 2.6057 18.1217 4.6548 1.5404 -0.13 0.03 0.17 -0.06 -0.02 -0.04 0.08 0.01 0.09 0.15 0.02 -0.14 0.14 0.02 0.02 -0.06 -0.03 -0.07 -0.01 -0.00 0.01 0.07 0.01 -0.01 -0.07 -0.01 0.01 -0.03 -0.00 0.02 0.12 0.02 -0.01 0.11 0.01 -0.02 0.02 0.00 0.02 0.09 0.01 0.01 0.11 0.01 0.03 0.14 0.02 -0.08 -0.07 -0.02 -0.04 -0.05 -0.04 -0.11 -0.06 -0.04 -0.09 -0.06 -0.04 -0.10 -0.08 -0.02 -0.02 -0.09 -0.01 0.01 -0.04 -0.05 -0.12 -0.09 -0.00 0.04 -0.11 0.00 0.07 -0.11 0.01 0.08 0.08 0.01 0.15 0.15 0.04 -0.14 -0.07 0.01 0.06 -0.11 -0.01 -0.00 -0.10 -0.01 0.04 0.18 0.02 -0.02 -0.01 -0.00 0.04 0.13 0.02 0.01 0.16 0.03 -0.08 -0.06 -0.04 -0.10 -0.06 -0.04 -0.09 -0.07 -0.03 -0.06 -0.09 -0.02 -0.00 0.07 -0.07 -0.05 -0.14 -0.01 -0.06 -0.04 -0.07 -0.25 -0.10 0.00 0.05 -0.12 0.01 0.10 0.05 0.01 0.12 0.05 0.01 0.19 0.13 0.02 0.16 0.13 -0.02 -0.09 0.16 0.13 -0.11 0.17 0.03 -0.23 -0.01 0.03 -0.02 0.00 -0.03 0.01 -0.02 0.03 0.01 0.01 -0.02 -0.00 -0.04 0.01 0.02 0.00 -0.03 0.01 0.02 -0.01 -0.02 0.02 0.00 -0.02 0.01 -0.02 -0.00 0.04 -0.01 -0.03 0.03 0.01 -0.03 -0.01 0.00 -0.00 0.06 0.00 -0.05 0.05 0.01 -0.05 -0.02 0.01 0.01 -0.01 -0.01 0.01 -0.00 -0.00 0.02 0.00 -0.02 0.02 0.01 -0.02 0.01 -0.00 -0.02 0.03 0.06 -0.05 -0.19 -0.08 0.05 0.23 -0.00 -0.02 0.03 0.06 -0.04 -0.21 -0.08 0.07 0.22 -0.01 0.02 -0.01 -0.04 0.04 0.02 -0.00 -0.04 0.02 0.00 -0.02 0.01 0.00 -0.04 -0.01 0.04 -0.02 -0.04 0.03 0.02 -0.03 0.07 0.00 -0.06 0.07 0.02 -0.06 -0.03 -0.01 0.02 0.02 -0.03 -0.02 -0.01 -0.02 0.04 0.12 -0.09 -0.35 -0.13 0.09 0.42 -0.05 -0.01 0.00 0.03 -0.04 0.01 -0.01 -0.01 0.08 0.12 -0.07 -0.38 -0.14 0.11 0.38 -0.05 0.03 0.03 -0.04 0.05 0.02 -0.05 0.05 0.02 -0.01 -0.06 0.04 -0.02 -0.01 0.02 0.01 -0.05 0.00 0.05 -0.12 0.01 0.01 0.04 0.00 0.07 -0.06 -0.01 -0.04 0.14 -0.03 0.12 0.03 0.02 0.01 0.04 0.01 -0.06 0.01 0.00 -0.06 0.02 0.00 0.00 0.02 -0.01 -0.13 -0.01 0.01 -0.13 0.00 0.01 0.01 0.04 -0.00 -0.20 -0.03 0.02 -0.20 -0.02 0.02 0.07 0.00 0.00 0.02 0.10 -0.02 0.01 -0.02 0.01 0.01 0.04 -0.01 0.00 0.01 -0.00 0.01 0.03 0.01 0.02 -0.06 -0.08 0.02 0.00 0.11 0.02 0.03 -0.03 0.03 -0.09 -0.08 0.03 -0.03 0.11 0.04 -0.08 0.01 0.13 -0.10 -0.01 -0.01 0.21 -0.07 0.01 0.00 -0.04 0.02 0.04 -0.00 -0.13 -0.02 0.01 -0.13 0.01 0.01 -0.26 -0.05 0.02 -0.26 -0.03 0.02 0.07 0.12 -0.02 -0.01 0.00 -0.03 0.02 0.04 0.02 0.01 -0.08 -0.15 0.01 0.04 0.18 0.10 0.00 0.02 -0.05 0.07 0.01 0.02 0.01 -0.13 0.03 -0.13 -0.15 0.04 -0.01 0.18 0.18 -0.08 -0.01 0.12 -0.16 -0.02 0.14 -0.11 -0.01 0.01 0.24 -0.08 0.03 0.20 -0.06 -0.06 0.23 -0.07 0.05 -0.01 0.13 0.05 0.00 0.00 -0.10 0.05 0.10 0.00 -0.05 -0.09 -0.09 -0.00 0.04 0.03 0.04 -0.01 -0.03 -0.03 -0.00 -0.04 -0.02 -0.00 0.00 -0.03 0.01 -0.05 -0.04 -0.01 -0.07 -0.02 -0.00 -0.04 -0.02 -0.00 -0.08 -0.04 -0.01 -0.09 -0.03 -0.01 -0.08 0.01 0.05 -0.02 -0.04 -0.04 0.08 0.02 -0.11 0.05 0.05 -0.02 0.07 0.03 -0.12 0.05 0.05 -0.05 0.06 -0.00 -0.10 0.10 0.02 -0.08 0.05 0.05 -0.02 0.05 -0.01 -0.03 0.09 0.01 -0.02 0.07 -0.00 0.02 -0.17 0.09 0.21 0.01 -0.06 -0.10 0.03 -0.07 0.03 -0.03 -0.04 0.00 -0.04 -0.04 -0.01 -0.08 -0.02 -0.00 -0.10 -0.05 -0.02 -0.12 -0.04 -0.01 -0.02 -0.03 -0.04 0.08 0.01 -0.17 0.03 0.07 0.00 0.04 -0.00 -0.13 0.12 0.03 -0.10 -0.14 0.07 -0.14 0.22 -0.01 -0.13 0.05 0.09 0.18 0.03 -0.02 -0.01 0.11 0.01 0.01 -0.25 0.03 0.23 -0.18 0.12 0.25 -0.14 0.16 0.24 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction enoxastrobin CONF37 gas 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 50 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 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 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 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 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11.304440 7.801022 9.760925 8.169680 10.608657 10.197679 10.462601 11.488770 10.733223 9.443507 11.975588 11.614014 10.086146 8.319406 3.423707 7.123420 4.627914 5.879971 2.156089 3.871458 7.417991 1.082454 3.400629 2.148537 12.120971 6.653406 11.296429 10.644370 11.935041 10.607683 12.757915 12.147357 7.956457 4.670895 6.188313 2.470147 4.954331 7.849664 8.284762 6.655098 0.000000 2.861849 8.357660 10.574008 6.516473 9.776926 6.979278 8.791189 8.579956 9.002272 9.208136 8.803879 8.448881 9.436555 9.237179 9.572843 7.520363 3.418805 6.535644 4.677282 5.102254 3.862691 2.151594 7.617297 3.398593 1.082586 2.149761 11.738801 5.722525 10.045051 8.942161 9.564740 8.866940 9.958123 9.621117 7.736793 5.556126 4.590050 4.947593 2.455693 8.107414 8.445347 7.396065 4.289137 0.000000 13.323362 3.693444 2.085883 6.230134 2.646415 4.957650 4.706280 4.686122 4.010928 5.859255 5.835253 4.013847 6.805199 6.795044 2.661525 4.967080 8.831203 5.216149 7.409816 6.625446 9.667663 9.570231 4.490134 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4.769348 6.424406 6.398167 4.683003 4.385531 6.348915 5.540031 5.620202 3.234122 4.327905 4.798521 4.304358 4.164848 5.178817 4.127409 5.639672 5.765592 4.832703 5.603850 7.972343 1.088354 7.260348 6.945668 7.241181 4.305033 7.164717 5.842763 3.538690 4.885210 3.978183 5.694680 3.865208 5.406861 6.625022 5.877905 6.613150 5.121546 8.157300 8.741914 8.159631 1.781042 1.783216 0.000000 C22H22ClNO4 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 0 377.6926999999997 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;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.7705,1.0004,.2509;-2.3118,-1.0052,-1.6148;-4.5764,-1.2137,.5343;-.5659,.9443,1.707;-2.9676,-2.3989,1.5717;-1.0355,-.453,-1.633;-3.3714,1.1775,-1.0257;-3.0918,1.1289,.3534;-3.282,-.013,-1.9599;-3.8097,2.3809,-1.5865;-3.2575,2.294,1.1144;-2.5873,-.0861,1.0493;-3.9872,3.5253,-.8157;-3.7059,3.4813,.5471;-3.3526,-1.3474,1.0956;-1.3937,-.1094,1.6765;3.6005,-.724,-.4296;-.1458,-1.2954,-1.2209;2.279,-1.3255,-.6178;1.1879,-.7185,-1.1219;4.648,-1.5214,.0615;3.883,.6276,-.7006;-.471,-2.7092,-.8251;5.9233,-1.007,.2711;5.1504,1.1554,-.4969;6.1659,.3327,-.0111;-5.3759,-2.4072,.4958;.719,.7159,2.3009;-4.2231,-.5672,-1.9453;-3.0914,.3345,-2.9803;-4.0077,2.4228,-2.6532;-3.0302,2.2552,2.1732;-4.3298,4.444,-1.2784;-3.8299,4.3643,1.1637;-1.0634,-1.0148,2.1799;2.2021,-2.3591,-.2936;1.2349,.3144,-1.452;4.4613,-2.5673,.2815;3.1049,1.2825,-1.073;-1.0357,-2.7242,.1109;-1.1113,-3.165,-1.5824;.4252,-3.3168,-.7106;6.7195,-1.6358,.6483;5.3548,2.197,-.7097;-4.8748,-3.1823,-.0874;-6.3119,-2.1149,.0237;-5.5558,-2.7826,1.5045;1.2878,-.0118,1.7163;.6138,.3725,3.3351;1.234,1.6746,2.2864; 0.3146448 0.0718908 0.0668128 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= 756 RedAO= T EigKep= 1.02D-06 NBF= 756 NBsUse= 751 1.00D-06 EigRej= 8.96D-07 NBFU= 751 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= 766 765 765 766 766 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1667.76114418021 -1667.76114418 1 1.661683267559e+03 -9.282952855533e+03 3.266467455209e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245476083 LenY= 4244860643 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. PT1619.500S 2024-10-16T01:34:10.000 -101.56097 -19.17418 -19.17173 -19.16542 -19.10241 -14.36084 -10.29895 -10.24898 -10.24575 -10.23561 -10.22745 -10.22367 -10.22170 -10.20631 -10.19966 -10.19923 -10.19800 -10.19756 -10.19505 -10.19188 -10.18871 -10.18613 -10.18369 -10.17453 -10.17385 -10.17292 -10.17221 -10.17064 -9.47552 -7.24008 -7.23040 -7.23002 -1.10565 -1.09868 -1.08994 -1.01484 -0.90591 -0.89598 -0.86581 -0.85802 -0.81500 -0.80455 -0.77497 -0.77027 -0.74797 -0.74527 -0.73889 -0.72219 -0.70528 -0.68375 -0.64632 -0.63494 -0.62366 -0.60468 -0.60076 -0.58688 -0.56091 -0.55115 -0.53562 -0.53332 -0.51564 -0.50946 -0.49882 -0.49573 -0.48774 -0.48375 -0.48246 -0.47677 -0.47606 -0.46936 -0.45652 -0.45000 -0.44844 -0.44455 -0.43779 -0.43144 -0.42430 -0.41824 -0.41625 -0.41328 -0.41125 -0.39976 -0.38938 -0.38625 -0.37819 -0.37477 -0.37034 -0.36599 -0.36434 -0.36115 -0.35882 -0.35573 -0.34694 -0.34243 -0.32394 -0.31581 -0.30635 -0.28702 -0.28372 -0.28084 -0.27244 -0.25995 -0.24860 -0.23116 -0.22305 -0.07482 -0.04271 -0.03667 -0.01651 -0.01336 -0.00777 -0.00536 0.00342 0.00562 0.00711 0.01122 0.01447 0.01917 0.02153 0.02936 0.03372 0.03470 0.03767 0.03948 0.04315 0.04660 0.04879 0.05253 0.05637 0.05796 0.05946 0.06568 0.06713 0.06812 0.07558 0.07684 0.07747 0.08071 0.08566 0.08582 0.08730 0.09018 0.09297 0.09788 0.10055 0.10576 0.10750 0.11221 0.11617 0.11842 0.11948 0.12319 0.12361 0.12490 0.12966 0.13142 0.13594 0.13892 0.14041 0.14167 0.14401 0.14603 0.14879 0.15032 0.15288 0.15875 0.16085 0.16173 0.16297 0.16419 0.16702 0.16974 0.17078 0.17382 0.17592 0.17940 0.18206 0.18464 0.18704 0.18788 0.19043 0.19168 0.19511 0.19747 0.20123 0.20235 0.20344 0.20534 0.20801 0.20928 0.21082 0.21293 0.21674 0.21859 0.22092 0.22224 0.22395 0.22575 0.22759 0.23003 0.23169 0.23256 0.23862 0.24039 0.24279 0.24300 0.24798 0.25228 0.25607 0.25782 0.25936 0.26061 0.26589 0.26676 0.27052 0.27598 0.27716 0.28070 0.28253 0.28521 0.28524 0.29543 0.29675 0.29753 0.30117 0.30207 0.30343 0.30929 0.31304 0.31716 0.31940 0.32278 0.32702 0.32892 0.33495 0.33535 0.34062 0.34271 0.34527 0.35044 0.35298 0.35727 0.36081 0.36491 0.36833 0.36898 0.37627 0.37906 0.38427 0.38618 0.39375 0.39682 0.40071 0.40399 0.40750 0.41124 0.41551 0.42086 0.43037 0.44403 0.44809 0.44922 0.45226 0.45565 0.46048 0.46285 0.46300 0.46954 0.47562 0.48027 0.48427 0.49329 0.49741 0.50387 0.50550 0.51498 0.51822 0.52721 0.53248 0.53621 0.54194 0.54540 0.54939 0.55166 0.55265 0.55566 0.56103 0.56479 0.57247 0.57403 0.57781 0.58095 0.58317 0.58713 0.58995 0.59435 0.59865 0.60462 0.61211 0.61858 0.61980 0.63316 0.63543 0.64114 0.64481 0.64996 0.65685 0.65808 0.66060 0.66475 0.66758 0.66773 0.67397 0.67688 0.68209 0.68705 0.69121 0.69637 0.70252 0.70552 0.70938 0.71473 0.71982 0.72091 0.72361 0.72578 0.73136 0.73579 0.73757 0.74302 0.74595 0.74975 0.75783 0.76327 0.76392 0.76736 0.76937 0.77386 0.78184 0.78741 0.79060 0.79498 0.80279 0.80398 0.81602 0.82553 0.82777 0.83398 0.83660 0.84061 0.84313 0.84861 0.85007 0.85592 0.86122 0.86510 0.86822 0.87653 0.88331 0.88702 0.89622 0.90963 0.90999 0.91956 0.92584 0.92966 0.93712 0.94232 0.94560 0.95485 0.96022 0.96445 0.97117 0.97730 0.98991 0.99738 1.00320 1.00704 1.01688 1.02028 1.02953 1.03397 1.04050 1.04479 1.05670 1.06230 1.06748 1.06941 1.07595 1.07760 1.08279 1.08672 1.09488 1.09852 1.10371 1.11037 1.11658 1.12425 1.12986 1.13841 1.15833 1.16416 1.16789 1.17859 1.17956 1.18824 1.20778 1.21554 1.22332 1.23315 1.23683 1.24685 1.25317 1.27483 1.28474 1.28796 1.29586 1.31240 1.31283 1.32472 1.33261 1.33687 1.34838 1.37382 1.38096 1.38637 1.39107 1.41667 1.42068 1.43048 1.43503 1.44131 1.45398 1.45682 1.46960 1.47590 1.47800 1.48198 1.48503 1.49377 1.50031 1.50645 1.51860 1.53100 1.53432 1.53854 1.53988 1.54565 1.55063 1.55316 1.56206 1.56616 1.57152 1.57899 1.58271 1.58387 1.59255 1.60404 1.60826 1.61383 1.61640 1.61927 1.63408 1.64159 1.64922 1.65198 1.65712 1.66736 1.67616 1.67918 1.69677 1.70401 1.70488 1.70914 1.71255 1.72280 1.72725 1.72926 1.73718 1.74536 1.74865 1.75450 1.75839 1.76268 1.78017 1.78259 1.79171 1.79635 1.79824 1.81314 1.83064 1.83372 1.84020 1.84268 1.85674 1.85928 1.86481 1.87557 1.88029 1.89013 1.89806 1.90648 1.91255 1.91436 1.92250 1.92950 1.93421 1.94943 1.95026 1.95901 1.96164 1.96649 1.97020 1.97707 1.98095 1.98910 1.99843 2.00919 2.02268 2.03649 2.04704 2.05083 2.05372 2.05806 2.06450 2.07223 2.07659 2.08328 2.08841 2.10199 2.10873 2.11980 2.13593 2.13991 2.15267 2.16485 2.16821 2.18218 2.18780 2.20225 2.21536 2.22512 2.22887 2.24976 2.25090 2.26089 2.26447 2.28142 2.30595 2.31035 2.32629 2.34172 2.34922 2.37133 2.38904 2.39318 2.39600 2.40433 2.41217 2.42279 2.43182 2.43976 2.44172 2.45847 2.47073 2.48488 2.49079 2.50427 2.51722 2.52161 2.52951 2.53813 2.54250 2.54662 2.55278 2.56129 2.57833 2.58726 2.59825 2.60753 2.61799 2.62073 2.63212 2.64376 2.64801 2.65415 2.65658 2.67063 2.68065 2.69384 2.69972 2.70455 2.70591 2.71470 2.72557 2.72770 2.74353 2.74759 2.74986 2.75454 2.75845 2.76751 2.77475 2.78334 2.78546 2.79132 2.79848 2.80462 2.81223 2.81390 2.82715 2.83702 2.84407 2.84729 2.84839 2.87359 2.87493 2.88214 2.88602 2.90404 2.90843 2.91337 2.92226 2.93144 2.94032 2.95259 2.96468 2.98701 2.99012 3.00920 3.01805 3.03764 3.04091 3.05314 3.05623 3.06417 3.08107 3.08963 3.10276 3.12051 3.12825 3.13398 3.14097 3.16543 3.18394 3.19431 3.19766 3.21907 3.22372 3.23137 3.25130 3.25803 3.27694 3.28134 3.32643 3.33601 3.36277 3.38372 3.38864 3.40956 3.42897 3.43546 3.44498 3.46489 3.49248 3.54610 3.56166 3.58718 3.59226 3.60068 3.61162 3.62889 3.65460 3.68097 3.77265 3.78518 3.79239 3.79646 3.80874 3.81443 3.84956 3.86269 3.86901 3.88703 3.93081 3.99136 4.01083 4.02658 4.04481 4.04990 4.07120 4.08927 4.10536 4.13418 4.13712 4.15410 4.16024 4.20932 4.30328 4.33587 4.37122 4.41871 4.44125 4.58063 4.80667 4.82566 4.86322 5.08312 5.09343 5.12325 5.20358 5.25876 5.41473 5.44795 5.52684 5.65987 5.79617 5.80421 5.90889 9.77577 23.54228 23.64046 23.77539 23.80777 23.86999 23.88912 23.91427 23.92027 23.92450 23.93388 23.93655 23.97787 23.99281 24.01554 24.02627 24.06549 24.08893 24.10346 24.15990 24.19112 24.21302 24.22597 25.82415 26.12372 26.59772 35.59920 49.92078 49.95173 49.97643 50.06606 215.76667 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 50 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 C H H H H H H H H H H H H H H H H H H H H H H 0.405526 0.203260 -0.048760 0.019616 -0.228121 -0.290915 0.485560 -0.058948 -0.461730 -0.069652 0.105654 0.230004 -0.078375 -0.441095 -0.457527 -0.504146 1.315625 -0.034111 -0.048682 -0.462681 -0.335472 -0.833592 -0.663051 -0.545465 -0.833062 0.795494 -0.180926 -0.238121 0.193306 0.150968 0.113587 0.115234 0.122619 0.123161 0.151346 0.106458 0.127447 0.125407 0.130508 0.213984 0.177100 0.136864 0.148441 0.147673 0.165025 0.153174 0.162721 0.182236 0.146838 0.159595 -0.00000 -0.3936 -0.3690 0.3054 0.6200 -176.4897 -165.0581 -169.3788 -4.5100 8.8626 1.7653 -6.1809 5.2508 0.9301 -4.5100 8.8626 1.7653 -204.7070 4.9214 19.3482 -1.7169 -66.7778 -16.3043 -24.9007 15.9720 -10.6279 -16.9281 -17186.5847 -2974.0017 -1562.8535 141.2493 151.5601 -11.8945 42.8911 66.0654 5.8634 -3010.4037 -3034.3908 -790.1574 -73.7668 47.5627 -2.2356 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON04 APULGAR 2024-10-16T00:00:00.000 0 Wavefunction enoxastrobin CONF37 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1667.7611442 RMSD=6.350e-09 Dipole=-0.1536095,-0.1367141,0.1311797 Quadrupole=-4.6154978,4.008857,0.6066408,-2.9197732,6.7957758,1.104882 PG=C01 [X(C22H22Cl1N1O4)] 0 7.7450245129 1.1662436448 0.2291524026 0 -2.2815064163 -1.177305169 -1.5409705328 0 -4.5646232286 -1.2350209719 0.5978845456 0 -0.6040499223 1.0900180557 1.6099683678 0 -2.9467567907 -2.2944695827 1.7507488911 0 -1.0146416564 -0.6060606129 -1.5967103508 0 -3.3842464952 1.02971067 -1.1575945814 0 -3.1183539929 1.1085487988 0.2228366188 0 -3.2647534477 -0.2372210323 -1.9814507144 0 -3.8371035904 2.1705165663 -1.8269589811 0 -3.3118917201 2.3334132605 0.8758627981 0 -2.6005347193 -0.0307262014 1.0284425957 0 -4.0422278976 3.3754548571 -1.1624514586 0 -3.7745433646 3.457487421 0.2012966101 0 -3.3445806691 -1.2964148729 1.1797840417 0 -1.413376656 0.0231218843 1.6658676747 0 3.6124107345 -0.6861951775 -0.3327232097 0 -0.1151129758 -1.3925129178 -1.1035003782 0 2.3034361442 -1.3256199011 -0.4784970971 0 1.2074773562 -0.7853485559 -1.04426912 0 4.6681681983 -1.4179525691 0.2366383074 0 3.8746309356 0.6408875962 -0.7201024392 0 -0.4202181032 -2.7712607561 -0.5865758264 0 5.9322226561 -0.864223131 0.4110886682 0 5.1306507315 1.2072984769 -0.5528773097 0 6.1548847008 0.4492778982 0.0131720322 0 -5.3431445122 -2.4413846421 0.6584324255 0 0.6783431977 0.938283726 2.2332947864 0 -4.1963624325 -0.8046966426 -1.9261047682 0 -3.069441788 0.0218635331 -3.0269190313 0 -4.0246156803 2.114132253 -2.8949070698 0 -3.095100129 2.3926784413 1.9358534923 0 -4.3956022665 4.2431858325 -1.7080127451 0 -3.9200449776 4.3893447926 0.7359422653 0 -1.0729038498 -0.8280444637 2.2505984462 0 2.2408352512 -2.3276329593 -0.0644716918 0 1.2403287955 0.2148664647 -1.4643558124 0 4.4971046596 -2.443404856 0.5469900137 0 3.0893951136 1.2461855797 -1.1562328313 0 -0.9943757017 -2.7134075028 0.3420117411 0 -1.044717351 -3.3039141247 -1.3061171089 0 0.4849928437 -3.3501391927 -0.4105285295 0 6.7351022674 -1.4427363363 0.8497379592 0 5.3194491829 2.2294533877 -0.855444353 0 -4.8227654746 -3.2560298677 0.1509030727 0 -6.2790140171 -2.2089071698 0.15385222 0 -5.5271967197 -2.7290039305 1.6948538865 0 1.2654986761 0.1718742634 1.720709481 0 0.5681834065 0.6861074848 3.2929161352 0 1.1769731823 1.9010142511 2.1382584619 Gaussian 16 16-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C22H22ClNO4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 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 0 377.6926999999997 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;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.745,1.1662,.2292;-2.2815,-1.1773,-1.541;-4.5646,-1.235,.5979;-.604,1.09,1.61;-2.9468,-2.2945,1.7507;-1.0146,-.6061,-1.5967;-3.3842,1.0297,-1.1576;-3.1184,1.1085,.2228;-3.2648,-.2372,-1.9815;-3.8371,2.1705,-1.827;-3.3119,2.3334,.8759;-2.6005,-.0307,1.0284;-4.0422,3.3755,-1.1625;-3.7745,3.4575,.2013;-3.3446,-1.2964,1.1798;-1.4134,.0231,1.6659;3.6124,-.6862,-.3327;-.1151,-1.3925,-1.1035;2.3034,-1.3256,-.4785;1.2075,-.7853,-1.0443;4.6682,-1.418,.2366;3.8746,.6409,-.7201;-.4202,-2.7713,-.5866;5.9322,-.8642,.4111;5.1307,1.2073,-.5529;6.1549,.4493,.0132;-5.3431,-2.4414,.6584;.6783,.9383,2.2333;-4.1964,-.8047,-1.9261;-3.0694,.0219,-3.0269;-4.0246,2.1141,-2.8949;-3.0951,2.3927,1.9359;-4.3956,4.2432,-1.708;-3.92,4.3893,.7359;-1.0729,-.828,2.2506;2.2408,-2.3276,-.0645;1.2403,.2149,-1.4644;4.4971,-2.4434,.547;3.0894,1.2462,-1.1562;-.9944,-2.7134,.342;-1.0447,-3.3039,-1.3061;.485,-3.3501,-.4105;6.7351,-1.4427,.8497;5.3194,2.2295,-.8554;-4.8228,-3.256,.1509;-6.279,-2.2089,.1539;-5.5272,-2.729,1.6949;1.2655,.1719,1.7207;.5682,.6861,3.2929;1.177,1.901,2.1383; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 enoxastrobin CONF37 gas 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 50 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 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 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 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 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 784 A 756 A 756 1201 784 105 105 2687.0995250498 50 50 50 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 -0.0585364643 0.000000 10.447817 0.000000 12.547090 3.129002 0.000000 8.462831 4.228833 4.702793 0.000000 11.340458 3.539213 2.251448 4.118598 0.000000 9.121765 1.390818 4.220688 3.650761 4.217734 0.000000 11.216166 2.496784 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11.020808 10.931016 11.586936 1.091800 7.224321 3.273435 4.890530 6.225162 6.170801 7.737976 7.720682 4.936122 7.127606 7.170585 9.363612 9.196784 3.871373 4.049549 5.338198 11.720099 11.574445 0.000000 14.424665 4.462812 2.021078 6.723719 3.696125 5.774704 4.537424 4.582581 4.187222 5.391279 5.473371 4.363553 6.158000 6.195373 3.239765 5.562605 10.019765 6.343588 8.650926 7.714244 10.976031 10.582137 5.932113 12.287744 11.931068 12.715643 1.088347 7.914146 3.261206 5.039345 5.750297 5.872600 6.974474 7.031393 5.779854 8.523473 8.064353 10.785837 10.070803 5.311998 5.543321 6.882785 13.055210 12.459618 1.793637 0.000000 13.909460 4.838681 2.088510 6.231333 2.617368 5.975319 5.182339 4.764050 4.984260 6.266170 5.586268 4.036107 6.901720 6.601150 2.661094 4.949601 9.582096 6.237599 8.246924 7.525718 10.382231 10.275337 5.593562 11.680914 11.581731 12.222952 1.091224 7.228253 4.311081 5.991909 6.839563 5.674928 7.840372 7.360254 4.874754 7.974876 8.027850 10.093848 9.908405 4.730422 5.424847 6.400380 12.358506 12.195903 1.777010 1.791763 0.000000 6.722929 5.004007 6.101673 2.085776 4.881275 4.099939 5.535400 4.726431 5.864856 6.528175 5.132107 3.932746 6.837215 6.205312 4.868399 2.683563 3.234326 3.511347 2.855926 2.926559 4.038338 3.603485 4.102103 4.956503 4.602250 5.186399 7.185522 1.093105 6.639644 6.430722 7.284339 4.898273 7.770443 6.756233 2.597835 3.222684 3.185455 4.319789 3.571770 3.915698 5.155568 4.189981 5.769066 5.225391 7.161130 8.064914 7.386235 0.000000 7.818198 5.912656 6.107343 2.090356 4.859725 5.299385 5.962115 4.816057 6.585050 6.915428 4.859089 3.960109 6.952610 6.008156 4.868824 2.648286 4.929077 4.910808 4.613210 4.624398 5.529718 5.199900 5.289687 6.283420 5.989814 6.482595 7.187872 1.094772 7.222297 7.322148 7.837233 4.263056 7.893115 6.355806 2.464194 4.811699 4.827575 5.724542 5.144426 4.765095 6.298637 5.478477 6.966490 6.493484 7.380720 8.069631 7.167318 1.795137 0.000000 6.879235 5.913870 6.721116 2.027029 5.895540 5.003858 5.694431 4.769348 6.424406 6.398167 4.683003 4.385531 6.348915 5.540031 5.620202 3.234122 4.327905 4.798521 4.304358 4.164848 5.178817 4.127409 5.639672 5.765592 4.832703 5.603850 7.972343 1.088354 7.260348 6.945668 7.241181 4.305033 7.164717 5.842763 3.538690 4.885210 3.978183 5.694680 3.865208 5.406861 6.625022 5.877905 6.613150 5.121546 8.157300 8.741914 8.159631 1.781042 1.783216 0.000000 C22H22ClNO4 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 0 377.6926999999997 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;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.7705,1.0004,.2509;-2.3118,-1.0052,-1.6148;-4.5764,-1.2137,.5343;-.5659,.9443,1.707;-2.9676,-2.3989,1.5717;-1.0355,-.453,-1.633;-3.3714,1.1775,-1.0257;-3.0918,1.1289,.3534;-3.282,-.013,-1.9599;-3.8097,2.3809,-1.5865;-3.2575,2.294,1.1144;-2.5873,-.0861,1.0493;-3.9872,3.5253,-.8157;-3.7059,3.4813,.5471;-3.3526,-1.3474,1.0956;-1.3937,-.1094,1.6765;3.6005,-.724,-.4296;-.1458,-1.2954,-1.2209;2.279,-1.3255,-.6178;1.1879,-.7185,-1.1219;4.648,-1.5214,.0615;3.883,.6276,-.7006;-.471,-2.7092,-.8251;5.9233,-1.007,.2711;5.1504,1.1554,-.4969;6.1659,.3327,-.0111;-5.3759,-2.4072,.4958;.719,.7159,2.3009;-4.2231,-.5672,-1.9453;-3.0914,.3345,-2.9803;-4.0077,2.4228,-2.6532;-3.0302,2.2552,2.1732;-4.3298,4.444,-1.2784;-3.8299,4.3643,1.1637;-1.0634,-1.0148,2.1799;2.2021,-2.3591,-.2936;1.2349,.3144,-1.452;4.4613,-2.5673,.2815;3.1049,1.2825,-1.073;-1.0357,-2.7242,.1109;-1.1113,-3.165,-1.5824;.4252,-3.3168,-.7106;6.7195,-1.6358,.6483;5.3548,2.197,-.7097;-4.8748,-3.1823,-.0874;-6.3119,-2.1149,.0237;-5.5558,-2.7826,1.5045;1.2878,-.0118,1.7163;.6138,.3725,3.3351;1.234,1.6746,2.2864; 0.3146448 0.0718908 0.0668128 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= 756 RedAO= T EigKep= 1.02D-06 NBF= 756 NBsUse= 751 1.00D-06 EigRej= 8.96D-07 NBFU= 751 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= 766 765 765 766 766 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1667.76114418021 -1667.76114418 1 1.661683267559e+03 -9.282952855533e+03 3.266467455209e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245476083 LenY= 4244860643 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 3.6694 337.89 0.0432 0.000 104 106 0.64697 105 106 0.27345 -1667.62629733 2 Singlet-A 3.8801 319.54 0.7736 0.000 104 106 -0.27450 105 106 0.62893 105 107 -0.11154 3 Singlet-A 4.2119 294.37 0.0248 0.000 99 106 0.11134 103 106 0.68407 4 Singlet-A 4.2948 288.69 0.0424 0.000 105 107 0.68129 5 Singlet-A 4.3812 282.99 0.0688 0.000 100 106 -0.30337 105 108 0.61337 6 Singlet-A 4.5171 274.48 0.0037 0.000 102 106 0.67914 103 106 -0.10808 7 Singlet-A 4.6080 269.06 0.1582 0.000 102 107 0.23335 103 107 0.14798 104 107 0.61539 8 Singlet-A 4.7450 261.30 0.0129 0.000 98 106 0.20590 99 106 0.61413 101 106 -0.16829 102 106 -0.13085 103 106 -0.10881 9 Singlet-A 4.8376 256.29 0.0139 0.000 103 107 0.57337 103 109 0.11276 104 107 -0.10570 104 109 0.21788 104 110 -0.23043 10 Singlet-A 4.8702 254.58 0.0117 0.000 99 106 0.15793 101 106 0.56139 104 108 0.15253 105 109 0.24976 105 112 0.19806 PT54493S 2024-10-16T02:40:39.000 -101.56097 -19.17418 -19.17173 -19.16542 -19.10241 -14.36084 -10.29895 -10.24898 -10.24575 -10.23561 -10.22745 -10.22367 -10.22170 -10.20631 -10.19966 -10.19923 -10.19800 -10.19756 -10.19505 -10.19188 -10.18871 -10.18613 -10.18369 -10.17453 -10.17385 -10.17292 -10.17221 -10.17064 -9.47552 -7.24008 -7.23040 -7.23002 -1.10565 -1.09868 -1.08994 -1.01484 -0.90591 -0.89598 -0.86581 -0.85802 -0.81500 -0.80455 -0.77497 -0.77027 -0.74797 -0.74527 -0.73889 -0.72219 -0.70528 -0.68375 -0.64632 -0.63494 -0.62366 -0.60468 -0.60076 -0.58688 -0.56091 -0.55115 -0.53562 -0.53332 -0.51564 -0.50946 -0.49882 -0.49573 -0.48774 -0.48375 -0.48246 -0.47677 -0.47606 -0.46936 -0.45652 -0.45000 -0.44844 -0.44455 -0.43779 -0.43144 -0.42430 -0.41824 -0.41625 -0.41328 -0.41125 -0.39976 -0.38938 -0.38625 -0.37819 -0.37477 -0.37034 -0.36599 -0.36434 -0.36115 -0.35882 -0.35573 -0.34694 -0.34243 -0.32394 -0.31581 -0.30635 -0.28702 -0.28372 -0.28084 -0.27244 -0.25995 -0.24860 -0.23116 -0.22305 -0.07482 -0.04271 -0.03667 -0.01651 -0.01336 -0.00777 -0.00536 0.00342 0.00562 0.00711 0.01122 0.01447 0.01917 0.02153 0.02936 0.03372 0.03470 0.03767 0.03948 0.04315 0.04660 0.04879 0.05253 0.05637 0.05796 0.05946 0.06568 0.06713 0.06812 0.07558 0.07684 0.07747 0.08071 0.08566 0.08582 0.08730 0.09018 0.09297 0.09788 0.10055 0.10576 0.10750 0.11221 0.11617 0.11842 0.11948 0.12319 0.12361 0.12490 0.12966 0.13142 0.13594 0.13892 0.14041 0.14167 0.14401 0.14603 0.14879 0.15032 0.15288 0.15875 0.16085 0.16173 0.16297 0.16419 0.16702 0.16974 0.17078 0.17382 0.17592 0.17940 0.18206 0.18464 0.18704 0.18788 0.19043 0.19168 0.19511 0.19747 0.20123 0.20235 0.20344 0.20534 0.20801 0.20928 0.21082 0.21293 0.21674 0.21859 0.22092 0.22224 0.22395 0.22575 0.22759 0.23003 0.23169 0.23256 0.23862 0.24039 0.24279 0.24300 0.24798 0.25228 0.25607 0.25782 0.25936 0.26061 0.26589 0.26676 0.27052 0.27598 0.27716 0.28070 0.28253 0.28521 0.28524 0.29543 0.29675 0.29753 0.30117 0.30207 0.30343 0.30929 0.31304 0.31716 0.31940 0.32278 0.32702 0.32892 0.33495 0.33535 0.34062 0.34271 0.34527 0.35044 0.35298 0.35727 0.36081 0.36491 0.36833 0.36898 0.37627 0.37906 0.38427 0.38618 0.39375 0.39682 0.40071 0.40399 0.40750 0.41124 0.41551 0.42086 0.43037 0.44403 0.44809 0.44922 0.45226 0.45565 0.46048 0.46285 0.46300 0.46954 0.47562 0.48027 0.48427 0.49329 0.49741 0.50387 0.50550 0.51498 0.51822 0.52721 0.53248 0.53621 0.54194 0.54540 0.54939 0.55166 0.55265 0.55566 0.56103 0.56479 0.57247 0.57403 0.57781 0.58095 0.58317 0.58713 0.58995 0.59435 0.59865 0.60462 0.61211 0.61858 0.61980 0.63316 0.63543 0.64114 0.64481 0.64996 0.65685 0.65808 0.66060 0.66475 0.66758 0.66773 0.67397 0.67688 0.68209 0.68705 0.69121 0.69637 0.70252 0.70552 0.70938 0.71473 0.71982 0.72091 0.72361 0.72578 0.73136 0.73579 0.73757 0.74302 0.74595 0.74975 0.75783 0.76327 0.76392 0.76736 0.76937 0.77386 0.78184 0.78741 0.79060 0.79498 0.80279 0.80398 0.81602 0.82553 0.82777 0.83398 0.83660 0.84061 0.84313 0.84861 0.85007 0.85592 0.86122 0.86510 0.86822 0.87653 0.88331 0.88702 0.89622 0.90963 0.90999 0.91956 0.92584 0.92966 0.93712 0.94232 0.94560 0.95485 0.96022 0.96445 0.97117 0.97730 0.98991 0.99738 1.00320 1.00704 1.01688 1.02028 1.02953 1.03397 1.04050 1.04479 1.05670 1.06230 1.06748 1.06941 1.07595 1.07760 1.08279 1.08672 1.09488 1.09852 1.10371 1.11037 1.11658 1.12425 1.12986 1.13841 1.15833 1.16416 1.16789 1.17859 1.17956 1.18824 1.20778 1.21554 1.22332 1.23315 1.23683 1.24685 1.25317 1.27483 1.28474 1.28796 1.29586 1.31240 1.31283 1.32472 1.33261 1.33687 1.34838 1.37382 1.38096 1.38637 1.39107 1.41667 1.42068 1.43048 1.43503 1.44131 1.45398 1.45682 1.46960 1.47590 1.47800 1.48198 1.48503 1.49377 1.50031 1.50645 1.51860 1.53100 1.53432 1.53854 1.53988 1.54565 1.55063 1.55316 1.56206 1.56616 1.57152 1.57899 1.58271 1.58387 1.59255 1.60404 1.60826 1.61383 1.61640 1.61927 1.63408 1.64159 1.64922 1.65198 1.65712 1.66736 1.67616 1.67918 1.69677 1.70401 1.70488 1.70914 1.71255 1.72280 1.72725 1.72926 1.73718 1.74536 1.74865 1.75450 1.75839 1.76268 1.78017 1.78259 1.79171 1.79635 1.79824 1.81314 1.83064 1.83372 1.84020 1.84268 1.85674 1.85928 1.86481 1.87557 1.88029 1.89013 1.89806 1.90648 1.91255 1.91436 1.92250 1.92950 1.93421 1.94943 1.95026 1.95901 1.96164 1.96649 1.97020 1.97707 1.98095 1.98910 1.99843 2.00919 2.02268 2.03649 2.04704 2.05083 2.05372 2.05806 2.06450 2.07223 2.07659 2.08328 2.08841 2.10199 2.10873 2.11980 2.13593 2.13991 2.15267 2.16485 2.16821 2.18218 2.18780 2.20225 2.21536 2.22512 2.22887 2.24976 2.25090 2.26089 2.26447 2.28142 2.30595 2.31035 2.32629 2.34172 2.34922 2.37133 2.38904 2.39318 2.39600 2.40433 2.41217 2.42279 2.43182 2.43976 2.44172 2.45847 2.47073 2.48488 2.49079 2.50427 2.51722 2.52161 2.52951 2.53813 2.54250 2.54662 2.55278 2.56129 2.57833 2.58726 2.59825 2.60753 2.61799 2.62073 2.63212 2.64376 2.64801 2.65415 2.65658 2.67063 2.68065 2.69384 2.69972 2.70455 2.70591 2.71470 2.72557 2.72770 2.74353 2.74759 2.74986 2.75454 2.75845 2.76751 2.77475 2.78334 2.78546 2.79132 2.79848 2.80462 2.81223 2.81390 2.82715 2.83702 2.84407 2.84729 2.84839 2.87359 2.87493 2.88214 2.88602 2.90404 2.90843 2.91337 2.92226 2.93144 2.94032 2.95259 2.96468 2.98701 2.99012 3.00920 3.01805 3.03764 3.04091 3.05314 3.05623 3.06417 3.08107 3.08963 3.10276 3.12051 3.12825 3.13398 3.14097 3.16543 3.18394 3.19431 3.19766 3.21907 3.22372 3.23137 3.25130 3.25803 3.27694 3.28134 3.32643 3.33601 3.36277 3.38372 3.38864 3.40956 3.42897 3.43546 3.44498 3.46489 3.49248 3.54610 3.56166 3.58718 3.59226 3.60068 3.61162 3.62889 3.65460 3.68097 3.77265 3.78518 3.79239 3.79646 3.80874 3.81443 3.84956 3.86269 3.86901 3.88703 3.93081 3.99136 4.01083 4.02658 4.04481 4.04990 4.07120 4.08927 4.10536 4.13418 4.13712 4.15410 4.16024 4.20932 4.30328 4.33587 4.37122 4.41871 4.44125 4.58063 4.80667 4.82566 4.86322 5.08312 5.09343 5.12325 5.20358 5.25876 5.41473 5.44795 5.52684 5.65987 5.79617 5.80421 5.90889 9.77577 23.54228 23.64046 23.77539 23.80777 23.86999 23.88912 23.91427 23.92027 23.92450 23.93388 23.93655 23.97787 23.99281 24.01554 24.02627 24.06549 24.08893 24.10346 24.15990 24.19112 24.21302 24.22597 25.82415 26.12372 26.59772 35.59920 49.92078 49.95173 49.97643 50.06606 215.76667 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 50 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 C H H H H H H H H H H H H H H H H H H H H H H 0.405526 0.203260 -0.048760 0.019616 -0.228121 -0.290915 0.485560 -0.058948 -0.461730 -0.069652 0.105654 0.230004 -0.078375 -0.441095 -0.457527 -0.504146 1.315625 -0.034111 -0.048682 -0.462681 -0.335472 -0.833592 -0.663051 -0.545465 -0.833062 0.795494 -0.180926 -0.238121 0.193306 0.150968 0.113587 0.115234 0.122619 0.123161 0.151346 0.106458 0.127447 0.125407 0.130508 0.213984 0.177100 0.136864 0.148441 0.147673 0.165025 0.153174 0.162721 0.182236 0.146838 0.159595 -0.00000 -0.3936 -0.3690 0.3054 0.6200 -176.4897 -165.0581 -169.3788 -4.5100 8.8626 1.7653 -6.1809 5.2508 0.9301 -4.5100 8.8626 1.7653 -204.7070 4.9214 19.3482 -1.7169 -66.7778 -16.3043 -24.9007 15.9720 -10.6279 -16.9281 -17186.5847 -2974.0017 -1562.8535 141.2493 151.5601 -11.8945 42.8911 66.0654 5.8634 -3010.4037 -3034.3908 -790.1574 -73.7668 47.5627 -2.2356 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON04 APULGAR 2024-10-16T00:00:00.000 0 Electronic spectrum enoxastrobin CONF37 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1667.7611442 RMSD=6.753e-09 PG=C01 [X(C22H22Cl1N1O4)] 0 7.7450245129 1.1662436448 0.2291524026 0 -2.2815064163 -1.177305169 -1.5409705328 0 -4.5646232286 -1.2350209719 0.5978845456 0 -0.6040499223 1.0900180557 1.6099683678 0 -2.9467567907 -2.2944695827 1.7507488911 0 -1.0146416564 -0.6060606129 -1.5967103508 0 -3.3842464952 1.02971067 -1.1575945814 0 -3.1183539929 1.1085487988 0.2228366188 0 -3.2647534477 -0.2372210323 -1.9814507144 0 -3.8371035904 2.1705165663 -1.8269589811 0 -3.3118917201 2.3334132605 0.8758627981 0 -2.6005347193 -0.0307262014 1.0284425957 0 -4.0422278976 3.3754548571 -1.1624514586 0 -3.7745433646 3.457487421 0.2012966101 0 -3.3445806691 -1.2964148729 1.1797840417 0 -1.413376656 0.0231218843 1.6658676747 0 3.6124107345 -0.6861951775 -0.3327232097 0 -0.1151129758 -1.3925129178 -1.1035003782 0 2.3034361442 -1.3256199011 -0.4784970971 0 1.2074773562 -0.7853485559 -1.04426912 0 4.6681681983 -1.4179525691 0.2366383074 0 3.8746309356 0.6408875962 -0.7201024392 0 -0.4202181032 -2.7712607561 -0.5865758264 0 5.9322226561 -0.864223131 0.4110886682 0 5.1306507315 1.2072984769 -0.5528773097 0 6.1548847008 0.4492778982 0.0131720322 0 -5.3431445122 -2.4413846421 0.6584324255 0 0.6783431977 0.938283726 2.2332947864 0 -4.1963624325 -0.8046966426 -1.9261047682 0 -3.069441788 0.0218635331 -3.0269190313 0 -4.0246156803 2.114132253 -2.8949070698 0 -3.095100129 2.3926784413 1.9358534923 0 -4.3956022665 4.2431858325 -1.7080127451 0 -3.9200449776 4.3893447926 0.7359422653 0 -1.0729038498 -0.8280444637 2.2505984462 0 2.2408352512 -2.3276329593 -0.0644716918 0 1.2403287955 0.2148664647 -1.4643558124 0 4.4971046596 -2.443404856 0.5469900137 0 3.0893951136 1.2461855797 -1.1562328313 0 -0.9943757017 -2.7134075028 0.3420117411 0 -1.044717351 -3.3039141247 -1.3061171089 0 0.4849928437 -3.3501391927 -0.4105285295 0 6.7351022674 -1.4427363363 0.8497379592 0 5.3194491829 2.2294533877 -0.855444353 0 -4.8227654746 -3.2560298677 0.1509030727 0 -6.2790140171 -2.2089071698 0.15385222 0 -5.5271967197 -2.7290039305 1.6948538865 0 1.2654986761 0.1718742634 1.720709481 0 0.5681834065 0.6861074848 3.2929161352 0 1.1769731823 1.9010142511 2.1382584619 Gaussian 16 16-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C22H22ClNO4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 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 0 377.6926999999997 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;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.745,1.1662,.2292;-2.2815,-1.1773,-1.541;-4.5646,-1.235,.5979;-.604,1.09,1.61;-2.9468,-2.2945,1.7507;-1.0146,-.6061,-1.5967;-3.3842,1.0297,-1.1576;-3.1184,1.1085,.2228;-3.2648,-.2372,-1.9815;-3.8371,2.1705,-1.827;-3.3119,2.3334,.8759;-2.6005,-.0307,1.0284;-4.0422,3.3755,-1.1625;-3.7745,3.4575,.2013;-3.3446,-1.2964,1.1798;-1.4134,.0231,1.6659;3.6124,-.6862,-.3327;-.1151,-1.3925,-1.1035;2.3034,-1.3256,-.4785;1.2075,-.7853,-1.0443;4.6682,-1.418,.2366;3.8746,.6409,-.7201;-.4202,-2.7713,-.5866;5.9322,-.8642,.4111;5.1307,1.2073,-.5529;6.1549,.4493,.0132;-5.3431,-2.4414,.6584;.6783,.9383,2.2333;-4.1964,-.8047,-1.9261;-3.0694,.0219,-3.0269;-4.0246,2.1141,-2.8949;-3.0951,2.3927,1.9359;-4.3956,4.2432,-1.708;-3.92,4.3893,.7359;-1.0729,-.828,2.2506;2.2408,-2.3276,-.0645;1.2403,.2149,-1.4644;4.4971,-2.4434,.547;3.0894,1.2462,-1.1562;-.9944,-2.7134,.342;-1.0447,-3.3039,-1.3061;.485,-3.3501,-.4105;6.7351,-1.4427,.8497;5.3194,2.2295,-.8554;-4.8228,-3.256,.1509;-6.279,-2.2089,.1539;-5.5272,-2.729,1.6949;1.2655,.1719,1.7207;.5682,.6861,3.2929;1.177,1.901,2.1383; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point enoxastrobin CONF37 gas 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 50 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 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 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 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 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 1466 A 1298 A 1298 1883 1466 105 105 2687.0995250498 50 50 50 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 -0.0585364643 0.000000 10.447817 0.000000 12.547090 3.129002 0.000000 8.462831 4.228833 4.702793 0.000000 11.340458 3.539213 2.251448 4.118598 0.000000 9.121765 1.390818 4.220688 3.650761 4.217734 0.000000 11.216166 2.496784 3.099033 3.923332 4.438472 2.912662 0.000000 10.863534 3.006070 2.779330 2.871620 3.734233 3.267452 1.408014 0.000000 11.316876 1.429880 3.055853 4.662531 4.273489 2.312373 1.515960 2.586776 0.000000 11.806009 3.702645 4.243446 4.840721 5.790407 3.965941 1.398058 2.417858 2.479648 0.000000 11.137141 4.384965 3.792141 3.068770 4.723987 4.475654 2.416573 1.401497 3.843777 2.758193 0.000000 10.445200 2.831661 2.343790 2.362243 2.401277 3.120496 2.552937 1.488316 3.089221 3.811547 2.473553 0.000000 12.072965 4.896023 4.962677 4.972987 6.467985 5.020690 2.436284 2.812726 3.785057 1.391231 2.402908 4.298903 0.000000 11.745255 5.171649 4.775054 4.200154 6.014237 5.230899 2.809451 2.438967 4.321475 2.402921 1.390190 3.772281 1.392190 0.000000 11.399462 2.923494 1.353100 3.659321 1.216708 3.689732 3.297844 2.598226 3.334917 4.615484 3.642676 1.475966 5.272490 4.872565 0.000000 9.340620 3.532490 3.557227 1.340299 2.780232 3.346532 3.587407 2.483433 4.098574 4.762940 3.092881 1.348538 5.113549 4.417572 2.388934 0.000000 4.563522 6.036498 8.248098 4.970666 7.067537 4.797260 7.251066 6.988057 7.086273 8.117192 7.650142 6.393990 8.705110 8.486600 7.145612 5.454909 0.000000 8.372870 2.220575 4.766304 3.710112 4.120494 1.292639 4.069070 4.127219 3.467814 5.203055 5.293373 3.546402 6.177315 6.214212 3.956271 3.370298 3.871358 0.000000 6.026694 4.708773 6.952485 4.318619 5.785562 3.574606 6.193423 5.984384 5.869260 7.193577 6.837742 5.291176 7.926875 7.764153 5.886497 4.498011 1.464079 2.498896 0.000000 6.940449 3.545892 6.017975 3.720700 5.229458 2.296769 4.938746 4.889297 4.602130 5.898944 5.817068 4.400744 6.699676 6.661353 5.092036 3.855819 2.509947 1.456503 1.346520 0.000000 4.018105 7.177450 9.241667 5.997686 7.813315 6.026165 8.530904 8.186167 8.321376 9.459133 8.840968 7.442136 10.040180 9.749387 8.068980 6.411285 1.405085 4.967534 2.472226 3.743968 0.000000 4.019581 6.471296 8.745121 5.068484 7.826414 5.121358 7.282437 7.071752 7.302937 7.939505 7.553665 6.740641 8.387502 8.203175 7.712310 5.834168 1.407114 4.494415 2.528671 3.041865 2.404969 0.000000 9.101678 2.629821 4.575923 4.446130 3.474739 2.462073 4.853752 4.794581 4.056897 6.134722 6.046338 3.856500 7.157702 7.118254 3.721168 3.724035 4.546871 1.503744 3.085426 2.608203 5.329240 5.486922 0.000000 2.728030 8.448308 10.505054 6.926704 9.092666 7.235802 9.635577 9.264999 9.523746 10.471783 9.792576 8.595568 10.951738 10.627441 9.318624 7.504644 2.442637 6.256464 3.764617 4.944442 1.391001 2.789020 6.707133 0.000000 2.729140 7.848741 10.064170 6.130126 9.100197 6.491724 8.538190 8.285986 8.637724 9.108880 8.636316 7.987772 9.445326 9.215998 9.005567 7.010663 2.436973 5.880497 3.796624 4.427572 2.780138 1.387938 6.829511 2.421353 0.000000 1.757621 8.731198 10.866766 6.974489 9.663705 7.423447 9.628220 9.299008 9.652947 10.304784 9.690927 8.827148 10.673599 10.376813 9.728734 7.758324 2.805907 6.629632 4.269152 5.207622 2.397251 2.402907 7.345988 1.390396 1.394296 0.000000 13.583057 3.976041 1.437037 5.986255 2.637691 5.214405 4.379924 4.212062 4.018337 5.451143 5.193453 3.670162 6.232465 6.120962 2.361572 4.746767 9.179600 5.615768 7.810745 6.967948 10.072324 9.816728 5.088621 11.387823 11.157085 11.873372 0.000000 7.348914 5.242280 5.906481 1.433908 4.881075 4.463198 5.292554 4.299516 5.890153 6.196234 4.439705 3.625147 6.305132 5.504871 4.720983 2.352613 4.222811 4.146853 3.888445 3.740764 5.045512 4.362024 4.787403 5.845743 5.259103 5.929636 7.082419 0.000000 12.293350 1.988426 2.586758 5.385022 4.159350 3.204888 2.148299 3.072549 1.092239 2.998465 4.298959 3.446019 4.252128 4.782257 3.257893 4.618718 7.970561 4.204617 6.679394 5.475353 9.145132 8.287647 4.463292 10.394915 9.639868 10.605733 3.267061 6.640884 0.000000 11.351841 2.065645 4.117588 5.359089 5.310985 2.581083 2.146912 3.426980 1.094658 2.577968 4.542439 4.082719 3.958425 4.766766 4.417002 4.976424 7.239281 3.798428 6.097375 4.782732 8.520240 7.343347 4.557982 9.676518 8.646829 9.721782 4.981880 6.523463 1.779029 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2.115470 1.085349 4.160476 2.770371 3.527729 5.166778 4.117077 5.137207 7.409725 3.809433 5.550706 4.588352 5.776965 5.924545 6.931843 6.992642 4.498844 3.070015 0.000000 4.866165 7.205009 9.142084 6.295775 7.542035 6.192789 8.779740 8.409320 8.456163 9.817481 9.160053 7.511944 10.473849 10.166622 7.950349 6.501495 2.155079 5.010094 2.667067 4.012842 1.084958 3.392028 5.056928 2.138188 3.865064 3.376509 9.840880 5.372372 9.185746 8.723703 10.258534 9.108140 11.352346 10.842997 6.044557 2.340521 4.660312 0.000000 4.858042 5.904906 8.235127 4.617120 7.577725 4.524152 6.477260 6.360576 6.576981 7.020017 6.803525 6.227248 7.442706 7.338010 7.301906 5.452989 2.164673 4.151431 2.773309 2.771512 3.395622 1.083139 5.364864 3.871949 2.128914 3.376358 9.380773 4.170956 7.607962 6.552076 7.374650 7.008811 8.081563 7.911512 5.764864 3.831994 2.139534 4.300662 0.000000 9.562507 2.749898 3.872695 4.028165 2.443735 2.863558 4.687348 4.374110 4.084678 6.052954 5.579093 3.201205 6.973310 6.769718 2.869354 3.068672 5.078124 2.146479 3.670797 3.238417 5.809794 6.007213 1.093288 7.169520 7.327258 7.824490 4.368742 4.439571 4.363513 4.810125 6.554780 5.746781 8.010314 7.691802 2.683927 3.283389 4.102640 5.501934 5.882202 0.000000 9.979926 2.471289 4.505028 5.291917 3.739139 2.713625 4.927044 5.109550 3.845678 6.167503 6.456050 4.310974 7.322546 7.445858 3.936893 4.476357 5.430358 2.135105 3.976020 3.388822 6.210798 6.332840 1.091540 7.588055 7.684633 8.225646 4.804153 5.787281 4.069808 4.256931 6.384299 6.867722 8.267325 8.463081 4.333699 3.645499 4.198606 5.906460 6.149533 1.751445 0.000000 8.574087 3.694946 5.566798 4.998342 4.190759 3.344533 5.891707 5.767596 5.120415 7.152932 6.955135 4.754958 8.142158 8.053680 4.627365 4.392507 4.108941 2.161628 2.722138 2.738934 4.653077 5.245358 1.088807 6.043769 6.509427 6.838331 5.994639 5.041603 5.539976 5.554269 7.507794 7.162578 9.119334 8.978773 3.983667 2.061130 3.793461 4.223275 5.335278 1.777716 1.773197 0.000000 2.865632 9.331944 11.304440 7.801022 9.760925 8.169680 10.608657 10.197679 10.462601 11.488770 10.733223 9.443507 11.975588 11.614014 10.086146 8.319406 3.423707 7.123420 4.627914 5.879971 2.156089 3.871458 7.417991 1.082454 3.400629 2.148537 12.120971 6.653406 11.296429 10.644370 11.935041 10.607683 12.757915 12.147357 7.956457 4.670895 6.188313 2.470147 4.954331 7.849664 8.284762 6.655098 0.000000 2.861849 8.357660 10.574008 6.516473 9.776926 6.979278 8.791189 8.579956 9.002272 9.208136 8.803879 8.448881 9.436555 9.237179 9.572843 7.520363 3.418805 6.535644 4.677282 5.102254 3.862691 2.151594 7.617297 3.398593 1.082586 2.149761 11.738801 5.722525 10.045051 8.942161 9.564740 8.866940 9.958123 9.621117 7.736793 5.556126 4.590050 4.947593 2.455693 8.107414 8.445347 7.396065 4.289137 0.000000 13.323362 3.693444 2.085883 6.230134 2.646415 4.957650 4.706280 4.686122 4.010928 5.859255 5.835253 4.013847 6.805199 6.795044 2.661525 4.967080 8.831203 5.216149 7.409816 6.625446 9.667663 9.570231 4.490134 11.020808 10.931016 11.586936 1.091800 7.224321 3.273435 4.890530 6.225162 6.170801 7.737976 7.720682 4.936122 7.127606 7.170585 9.363612 9.196784 3.871373 4.049549 5.338198 11.720099 11.574445 0.000000 14.424665 4.462812 2.021078 6.723719 3.696125 5.774704 4.537424 4.582581 4.187222 5.391279 5.473371 4.363553 6.158000 6.195373 3.239765 5.562605 10.019765 6.343588 8.650926 7.714244 10.976031 10.582137 5.932113 12.287744 11.931068 12.715643 1.088347 7.914146 3.261206 5.039345 5.750297 5.872600 6.974474 7.031393 5.779854 8.523473 8.064353 10.785837 10.070803 5.311998 5.543321 6.882785 13.055210 12.459618 1.793637 0.000000 13.909460 4.838681 2.088510 6.231333 2.617368 5.975319 5.182339 4.764050 4.984260 6.266170 5.586268 4.036107 6.901720 6.601150 2.661094 4.949601 9.582096 6.237599 8.246924 7.525718 10.382231 10.275337 5.593562 11.680914 11.581731 12.222952 1.091224 7.228253 4.311081 5.991909 6.839563 5.674928 7.840372 7.360254 4.874754 7.974876 8.027850 10.093848 9.908405 4.730422 5.424847 6.400380 12.358506 12.195903 1.777010 1.791763 0.000000 6.722929 5.004007 6.101673 2.085776 4.881275 4.099939 5.535400 4.726431 5.864856 6.528175 5.132107 3.932746 6.837215 6.205312 4.868399 2.683563 3.234326 3.511347 2.855926 2.926559 4.038338 3.603485 4.102103 4.956503 4.602250 5.186399 7.185522 1.093105 6.639644 6.430722 7.284339 4.898273 7.770443 6.756233 2.597835 3.222684 3.185455 4.319789 3.571770 3.915698 5.155568 4.189981 5.769066 5.225391 7.161130 8.064914 7.386235 0.000000 7.818198 5.912656 6.107343 2.090356 4.859725 5.299385 5.962115 4.816057 6.585050 6.915428 4.859089 3.960109 6.952610 6.008156 4.868824 2.648286 4.929077 4.910808 4.613210 4.624398 5.529718 5.199900 5.289687 6.283420 5.989814 6.482595 7.187872 1.094772 7.222297 7.322148 7.837233 4.263056 7.893115 6.355806 2.464194 4.811699 4.827575 5.724542 5.144426 4.765095 6.298637 5.478477 6.966490 6.493484 7.380720 8.069631 7.167318 1.795137 0.000000 6.879235 5.913870 6.721116 2.027029 5.895540 5.003858 5.694431 4.769348 6.424406 6.398167 4.683003 4.385531 6.348915 5.540031 5.620202 3.234122 4.327905 4.798521 4.304358 4.164848 5.178817 4.127409 5.639672 5.765592 4.832703 5.603850 7.972343 1.088354 7.260348 6.945668 7.241181 4.305033 7.164717 5.842763 3.538690 4.885210 3.978183 5.694680 3.865208 5.406861 6.625022 5.877905 6.613150 5.121546 8.157300 8.741914 8.159631 1.781042 1.783216 0.000000 C22H22ClNO4 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 0 377.6926999999997 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;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.7705,1.0004,.2509;-2.3118,-1.0052,-1.6148;-4.5764,-1.2137,.5343;-.5659,.9443,1.707;-2.9676,-2.3989,1.5717;-1.0355,-.453,-1.633;-3.3714,1.1775,-1.0257;-3.0918,1.1289,.3534;-3.282,-.013,-1.9599;-3.8097,2.3809,-1.5865;-3.2575,2.294,1.1144;-2.5873,-.0861,1.0493;-3.9872,3.5253,-.8157;-3.7059,3.4813,.5471;-3.3526,-1.3474,1.0956;-1.3937,-.1094,1.6765;3.6005,-.724,-.4296;-.1458,-1.2954,-1.2209;2.279,-1.3255,-.6178;1.1879,-.7185,-1.1219;4.648,-1.5214,.0615;3.883,.6276,-.7006;-.471,-2.7092,-.8251;5.9233,-1.007,.2711;5.1504,1.1554,-.4969;6.1659,.3327,-.0111;-5.3759,-2.4072,.4958;.719,.7159,2.3009;-4.2231,-.5672,-1.9453;-3.0914,.3345,-2.9803;-4.0077,2.4228,-2.6532;-3.0302,2.2552,2.1732;-4.3298,4.444,-1.2784;-3.8299,4.3643,1.1637;-1.0634,-1.0148,2.1799;2.2021,-2.3591,-.2936;1.2349,.3144,-1.452;4.4613,-2.5673,.2815;3.1049,1.2825,-1.073;-1.0357,-2.7242,.1109;-1.1113,-3.165,-1.5824;.4252,-3.3168,-.7106;6.7195,-1.6358,.6483;5.3548,2.197,-.7097;-4.8748,-3.1823,-.0874;-6.3119,-2.1149,.0237;-5.5558,-2.7826,1.5045;1.2878,-.0118,1.7163;.6138,.3725,3.3351;1.234,1.6746,2.2864; 0.3146448 0.0718908 0.0668128 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= 1298 RedAO= T EigKep= 1.07D-06 NBF= 1298 NBsUse= 1291 1.00D-06 EigRej= 8.39D-07 NBFU= 1291 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= 1418 1408 1417 1418 1418 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1667.76731925823 -1667.85115496812 -0.083835709886 -1667.85111492474 0.000040043375 -1667.85153010804 -0.000415183298 -1667.85160720867 -0.000077100623 -1667.85162018310 -0.000012974434 -1667.85162198708 -0.000001803985 -1667.85162213588 -0.000000148800 -1667.85162215762 -0.000000021735 -1667.85162215897 -0.000000001353 -1667.85162215869 0.000000000278 -1667.85162215878 -0.000000000084 -1667.85162216 12 1.661280518037e+03 -9.283002574276e+03 3.266829445494e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4242385975 LenY= 4240235353 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.29734 0.30044 0.30338 0.30569 0.30781 0.31089 0.31484 0.31637 0.32304 0.32473 0.32706 0.32939 0.33091 0.33191 0.33381 0.33977 0.34297 0.34503 0.34804 0.35189 0.35602 0.35835 0.36084 0.36201 0.36469 0.36625 0.36957 0.37426 0.37914 0.38107 0.38202 0.38408 0.38541 0.38821 0.39139 0.39283 0.39738 0.40254 0.40825 0.41190 0.41422 0.41885 0.41898 0.42216 0.42554 0.42765 0.43052 0.43204 0.43295 0.43657 0.43940 0.44390 0.44476 0.44871 0.45224 0.45617 0.45783 0.46135 0.46181 0.46427 0.47011 0.47309 0.47805 0.47886 0.48281 0.48747 0.48946 0.49396 0.49684 0.49904 0.49986 0.50143 0.50674 0.50939 0.51262 0.51552 0.51668 0.51893 0.52376 0.53161 0.53324 0.53540 0.53880 0.54052 0.54356 0.54957 0.55235 0.55343 0.55733 0.55975 0.56267 0.56397 0.57060 0.57430 0.57694 0.57824 0.58182 0.58434 0.58644 0.58800 0.58921 0.59209 0.59698 0.60007 0.60163 0.60621 0.60910 0.61132 0.61326 0.61392 0.61827 0.62226 0.62497 0.62868 0.62926 0.63277 0.63296 0.63847 0.64229 0.64366 0.64966 0.65056 0.65563 0.65676 0.65954 0.66326 0.66800 0.67329 0.67601 0.67913 0.68339 0.68488 0.69033 0.69087 0.69430 0.69915 0.69975 0.70874 0.71058 0.71233 0.71517 0.72173 0.72500 0.72534 0.72853 0.73417 0.74020 0.74141 0.74464 0.74765 0.75207 0.75409 0.75735 0.75989 0.77130 0.77248 0.77793 0.78000 0.78429 0.78988 0.79053 0.79398 0.79545 0.80373 0.80848 0.81508 0.81652 0.81908 0.82225 0.82493 0.83030 0.83403 0.84016 0.84508 0.84748 0.85291 0.85472 0.85876 0.86301 0.86738 0.86894 0.87628 0.88255 0.88351 0.88829 0.89566 0.89881 0.90244 0.90915 0.91364 0.91790 0.92388 0.93101 0.93671 0.94223 0.94317 0.95065 0.95327 0.95817 0.95979 0.96280 0.96693 0.97317 0.97900 0.98193 0.99369 0.99556 1.00001 1.00447 1.01146 1.01282 1.01497 1.02784 1.03098 1.03290 1.03716 1.04213 1.04669 1.05278 1.05754 1.06163 1.06793 1.06966 1.07379 1.07565 1.08466 1.08523 1.09046 1.09204 1.10058 1.10160 1.10539 1.10697 1.11394 1.12388 1.12551 1.12915 1.13106 1.13388 1.13529 1.13982 1.14438 1.14642 1.14963 1.15335 1.15433 1.15897 1.16089 1.16653 1.16856 1.17086 1.17166 1.17587 1.17844 1.18010 1.18347 1.18549 1.18781 1.19246 1.19567 1.19977 1.20209 1.20488 1.20872 1.21015 1.21501 1.21695 1.22396 1.22596 1.22903 1.23383 1.23711 1.24247 1.24449 1.24782 1.25007 1.25253 1.25563 1.26099 1.26584 1.26998 1.27264 1.27313 1.27843 1.28158 1.28400 1.28861 1.29217 1.29385 1.29897 1.30272 1.30555 1.31037 1.31367 1.31539 1.31987 1.32459 1.32829 1.33252 1.33405 1.33503 1.33944 1.34810 1.35104 1.35345 1.35770 1.36187 1.36619 1.36924 1.37220 1.37735 1.38113 1.38586 1.38847 1.39024 1.39641 1.39846 1.40389 1.40572 1.40849 1.41225 1.41414 1.41940 1.42676 1.43386 1.43530 1.44059 1.44284 1.44760 1.44942 1.45657 1.45783 1.46518 1.47041 1.47456 1.47912 1.48285 1.48353 1.49168 1.49442 1.49731 1.50559 1.50621 1.51115 1.51748 1.52282 1.52622 1.53047 1.53373 1.54223 1.54621 1.55265 1.55584 1.55702 1.56276 1.56644 1.57674 1.58892 1.59213 1.59560 1.60043 1.60206 1.61662 1.62506 1.63106 1.63367 1.64019 1.64476 1.64776 1.64899 1.65952 1.66373 1.67039 1.67423 1.67587 1.68179 1.69348 1.69504 1.70182 1.71164 1.71753 1.72736 1.72929 1.73082 1.74573 1.74926 1.76295 1.76593 1.77777 1.78324 1.78603 1.79154 1.79299 1.80264 1.81740 1.83306 1.83772 1.84248 1.84874 1.86937 1.88123 1.88205 1.89608 1.90285 1.90955 1.91608 1.92505 1.92930 1.93196 1.94054 1.95113 1.95759 1.96084 1.97398 1.97889 1.98028 1.98174 1.98506 1.99157 1.99839 2.00150 2.00719 2.00936 2.01815 2.02445 2.02803 2.03224 2.03688 2.04207 2.05322 2.06139 2.06405 2.07428 2.07580 2.08813 2.09158 2.09617 2.10302 2.10539 2.11557 2.12559 2.13174 2.13967 2.14879 2.15274 2.15732 2.16437 2.17140 2.17714 2.18031 2.18822 2.19654 2.20140 2.20282 2.21234 2.22487 2.22799 2.23390 2.23684 2.24070 2.25105 2.26469 2.26807 2.27273 2.28391 2.28925 2.29741 2.30486 2.31535 2.32301 2.33252 2.34507 2.36148 2.36576 2.36871 2.38569 2.40032 2.40439 2.40702 2.41629 2.42704 2.45290 2.45669 2.46181 2.48062 2.48796 2.50195 2.51122 2.52713 2.53042 2.54870 2.55217 2.55876 2.57145 2.57671 2.58766 2.59784 2.60538 2.61987 2.63213 2.64432 2.65368 2.66006 2.66324 2.68098 2.68761 2.69998 2.70521 2.71705 2.73335 2.75063 2.75492 2.75666 2.76204 2.77344 2.77567 2.78693 2.79214 2.79488 2.80241 2.80577 2.81870 2.82373 2.83316 2.83475 2.83772 2.84525 2.85013 2.85274 2.85608 2.85846 2.86527 2.87015 2.87391 2.88306 2.88492 2.88871 2.89480 2.89603 2.89795 2.90856 2.91125 2.91357 2.91992 2.92925 2.92994 2.93268 2.93686 2.94157 2.95250 2.95633 2.95999 2.96197 2.96698 2.97561 2.98542 2.98703 2.99395 3.00523 3.00774 3.01613 3.02013 3.03246 3.04045 3.04720 3.04922 3.06182 3.06816 3.07237 3.07528 3.08369 3.09304 3.09989 3.10445 3.11508 3.11708 3.12331 3.12599 3.13189 3.14145 3.15102 3.15795 3.16115 3.16362 3.16922 3.17884 3.18365 3.18781 3.20461 3.21001 3.21284 3.22570 3.23091 3.23678 3.24088 3.25379 3.25463 3.25751 3.26422 3.26691 3.27499 3.28210 3.28765 3.29399 3.29769 3.30625 3.30931 3.31593 3.31916 3.32820 3.33069 3.33418 3.33982 3.34390 3.34799 3.35580 3.36395 3.36918 3.37315 3.37597 3.38233 3.38348 3.39684 3.40079 3.40603 3.40742 3.41435 3.42387 3.43063 3.43288 3.44217 3.45562 3.46265 3.47247 3.47750 3.48195 3.49180 3.49522 3.51011 3.51628 3.52436 3.52886 3.53775 3.54246 3.54483 3.55560 3.55978 3.56941 3.57925 3.58446 3.58825 3.59988 3.60583 3.61382 3.61959 3.62213 3.62668 3.63427 3.64587 3.64822 3.64900 3.65387 3.65966 3.66235 3.66327 3.67275 3.68421 3.69403 3.70795 3.71547 3.72601 3.73093 3.73752 3.74193 3.75467 3.75587 3.76862 3.76922 3.77609 3.78723 3.79583 3.79974 3.80831 3.81566 3.82014 3.82931 3.84026 3.85582 3.87330 3.87666 3.88184 3.89524 3.89934 3.91317 3.91867 3.92679 3.93796 3.94454 3.94718 3.95597 3.97369 3.98301 3.99002 3.99975 4.01263 4.02691 4.03994 4.04338 4.06604 4.08486 4.10281 4.11837 4.13182 4.14868 4.15658 4.16303 4.17014 4.17891 4.19254 4.19443 4.19799 4.20892 4.22202 4.22728 4.23363 4.23716 4.24528 4.25173 4.25924 4.26497 4.26927 4.27138 4.27935 4.28427 4.28786 4.29692 4.30935 4.31440 4.31885 4.32640 4.33238 4.33772 4.34253 4.34660 4.35180 4.35468 4.36386 4.37396 4.38524 4.38952 4.39859 4.39921 4.40157 4.40570 4.42267 4.42916 4.42942 4.43311 4.44134 4.45189 4.46766 4.47261 4.47478 4.48099 4.48327 4.48900 4.49430 4.49867 4.50569 4.51184 4.51576 4.52174 4.52475 4.53743 4.54089 4.54278 4.54749 4.55949 4.56774 4.58951 4.59787 4.60329 4.60795 4.62527 4.63385 4.64306 4.65233 4.66420 4.68004 4.68679 4.69525 4.70363 4.72270 4.73329 4.73931 4.75439 4.76766 4.79527 4.79655 4.81820 4.82221 4.82574 4.83972 4.85242 4.89623 4.91704 4.92462 4.94133 4.95987 4.97633 5.00377 5.06602 5.07143 5.08767 5.09192 5.11781 5.12368 5.14835 5.15219 5.15359 5.17930 5.19805 5.22136 5.22732 5.24721 5.26622 5.30497 5.31533 5.32309 5.34691 5.35789 5.36918 5.38754 5.40705 5.41654 5.43688 5.46519 5.47275 5.48380 5.51525 5.53085 5.56171 5.57420 5.59214 5.61338 5.61841 5.64663 5.67384 5.68859 5.69339 5.70300 5.73180 5.75432 5.75993 5.78795 5.79256 5.81348 5.82990 5.84717 5.85158 5.85529 5.85683 5.86779 5.87264 5.88462 5.90880 5.91863 5.93832 5.94069 5.94686 5.96277 5.96570 5.97333 5.99478 6.01702 6.02981 6.07351 6.11229 6.13272 6.16291 6.21592 6.24372 6.27981 6.36216 6.36963 6.41563 6.43923 6.49043 6.53242 6.56489 6.59074 6.63007 6.87365 6.98849 7.01913 7.03953 7.06718 7.09221 7.10620 7.11775 7.13179 7.14205 7.14699 7.16889 7.17468 7.18386 7.18936 7.22405 7.23193 7.24292 7.26266 7.26569 7.27587 7.28101 7.28623 7.30395 7.31108 7.32246 7.33301 7.33744 7.34125 7.34798 7.36636 7.36892 7.38005 7.39561 7.40642 7.41560 7.41949 7.42259 7.42670 7.43912 7.45342 7.46273 7.47679 7.48426 7.48812 7.49274 7.51210 7.53919 7.54266 7.55879 7.58137 7.58591 7.61093 7.63098 7.64371 7.65220 7.67828 7.68836 7.69490 7.71981 7.74233 7.75226 7.78971 7.80224 7.81365 7.83203 7.84370 7.86257 7.87967 7.88386 7.88716 7.90948 7.93540 7.94322 7.94761 7.95397 7.95904 7.96165 7.97751 7.98065 7.99379 8.00346 8.02273 8.02965 8.04836 8.06663 8.10143 8.10832 8.15627 8.16470 8.20111 8.20551 8.24385 8.26035 8.26582 8.29053 8.32171 8.33338 8.33841 8.37450 8.39061 8.41892 8.43526 8.45556 8.50872 8.51124 8.54164 8.57746 8.65538 8.67401 8.74927 8.95083 9.35896 9.40408 10.03110 10.35495 10.49584 10.66313 11.10066 11.29482 14.42208 14.44739 14.47077 14.48934 14.50184 14.51845 14.53285 14.53850 14.55615 14.56971 14.59135 14.71537 14.81650 14.93769 14.96496 14.99705 15.09267 15.09550 15.20181 15.26283 23.99188 24.05163 24.29489 24.33036 24.42364 24.45000 24.51448 24.54302 24.91891 24.97427 24.98523 24.99578 25.13002 25.16593 25.31994 25.36197 25.40547 25.41872 25.69088 25.70121 25.79750 25.79922 26.03485 27.10514 28.11247 36.25700 50.23627 50.26948 50.31143 50.52440 216.03693 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 50 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 C H H H H H H H H H H H H H H H H H H H H H H -0.273984 -0.196157 -0.500227 -0.483389 -0.735993 -0.593133 0.391765 0.584428 0.348778 -0.529368 -0.304146 0.191193 -0.436382 -0.240229 0.185795 0.200946 0.892662 0.106200 -0.062126 -0.105712 -0.294981 -0.553906 -0.412614 -0.650310 -0.773334 1.111300 -0.089226 -0.211984 0.165667 0.124919 0.123061 0.129087 0.131597 0.131250 0.206840 0.120065 0.138405 0.133669 0.145831 0.238914 0.163917 0.146409 0.146405 0.147450 0.172049 0.145996 0.152221 0.264759 0.151251 0.154374 -0.00000 -0.4031 -0.3048 0.2617 0.5691 -176.2399 -165.1568 -169.1586 -4.6472 8.4847 1.9806 -6.0548 5.0283 1.0265 -4.6472 8.4847 1.9806 -203.0915 4.1169 19.0855 -0.3444 -65.0458 -16.3849 -23.4124 15.2250 -10.5504 -16.8372 -17155.4352 -2979.8617 -1562.1891 131.8115 140.8852 -6.4765 42.7108 62.4028 6.3116 -3020.6292 -3027.5839 -789.5424 -68.6755 46.7522 -0.4928 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON04 APULGAR 2024-10-16T00:00:00.000 0 Single Point enoxastrobin CONF37 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1667.8516222 RMSD=7.229e-09 Dipole=-0.157591,-0.1131567,0.1117784 Quadrupole=-4.5123946,3.8691155,0.6432792,-3.04368,6.5224279,1.2774054 PG=C01 [X(C22H22Cl1N1O4)] 0 7.7450245129 1.1662436448 0.2291524026 0 -2.2815064163 -1.177305169 -1.5409705328 0 -4.5646232286 -1.2350209719 0.5978845456 0 -0.6040499223 1.0900180557 1.6099683678 0 -2.9467567907 -2.2944695827 1.7507488911 0 -1.0146416564 -0.6060606129 -1.5967103508 0 -3.3842464952 1.02971067 -1.1575945814 0 -3.1183539929 1.1085487988 0.2228366188 0 -3.2647534477 -0.2372210323 -1.9814507144 0 -3.8371035904 2.1705165663 -1.8269589811 0 -3.3118917201 2.3334132605 0.8758627981 0 -2.6005347193 -0.0307262014 1.0284425957 0 -4.0422278976 3.3754548571 -1.1624514586 0 -3.7745433646 3.457487421 0.2012966101 0 -3.3445806691 -1.2964148729 1.1797840417 0 -1.413376656 0.0231218843 1.6658676747 0 3.6124107345 -0.6861951775 -0.3327232097 0 -0.1151129758 -1.3925129178 -1.1035003782 0 2.3034361442 -1.3256199011 -0.4784970971 0 1.2074773562 -0.7853485559 -1.04426912 0 4.6681681983 -1.4179525691 0.2366383074 0 3.8746309356 0.6408875962 -0.7201024392 0 -0.4202181032 -2.7712607561 -0.5865758264 0 5.9322226561 -0.864223131 0.4110886682 0 5.1306507315 1.2072984769 -0.5528773097 0 6.1548847008 0.4492778982 0.0131720322 0 -5.3431445122 -2.4413846421 0.6584324255 0 0.6783431977 0.938283726 2.2332947864 0 -4.1963624325 -0.8046966426 -1.9261047682 0 -3.069441788 0.0218635331 -3.0269190313 0 -4.0246156803 2.114132253 -2.8949070698 0 -3.095100129 2.3926784413 1.9358534923 0 -4.3956022665 4.2431858325 -1.7080127451 0 -3.9200449776 4.3893447926 0.7359422653 0 -1.0729038498 -0.8280444637 2.2505984462 0 2.2408352512 -2.3276329593 -0.0644716918 0 1.2403287955 0.2148664647 -1.4643558124 0 4.4971046596 -2.443404856 0.5469900137 0 3.0893951136 1.2461855797 -1.1562328313 0 -0.9943757017 -2.7134075028 0.3420117411 0 -1.044717351 -3.3039141247 -1.3061171089 0 0.4849928437 -3.3501391927 -0.4105285295 0 6.7351022674 -1.4427363363 0.8497379592 0 5.3194491829 2.2294533877 -0.855444353 0 -4.8227654746 -3.2560298677 0.1509030727 0 -6.2790140171 -2.2089071698 0.15385222 0 -5.5271967197 -2.7290039305 1.6948538865 0 1.2654986761 0.1718742634 1.720709481 0 0.5681834065 0.6861074848 3.2929161352 0 1.1769731823 1.9010142511 2.1382584619