Gaussian 16 GINC-ENVY SGERVASONI NEW-compound opt6-31G** ES64L-G16RevA.03 4-Dec-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 50 50 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) NoSymm Int=UltraFine Freq=NoRaman SCF=XQC Test 339.13009999999974 0 1 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;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/rA:50nCl0Cl0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.068,1.916,-1.62;-4.745,-2.978,-.135;-.382,3.799,-.861;2.989,-.393,.847;2.392,-1.819,.564;1.967,-2.283,-.869;2.064,.751,.383;3.12,-.256,2.392;4.428,-.29,.298;1.343,-3.693,-.724;3.18,-2.43,-1.808;.923,-1.378,-1.532;.79,.797,.886;2.562,1.664,-.508;-.046,1.832,.466;1.726,2.699,-.928;.422,2.783,-.44;-1.439,1.906,.998;-2.282,.687,.683;-3.039,.624,-.475;-2.268,-.356,1.594;-3.804,-.514,-.729;-3.033,-1.494,1.34;-3.801,-1.573,.178;3.109,-2.558,.952;1.505,-1.94,1.203;2.175,-.425,2.919;3.481,.741,2.675;3.835,-.988,2.788;4.931,.617,.656;5.034,-1.138,.641;4.484,-.282,-.791;.455,-3.666,-.081;2.056,-4.398,-.282;1.034,-4.098,-1.694;4.015,-2.935,-1.311;2.921,-3.019,-2.696;3.526,-1.462,-2.179;.531,-1.85,-2.442;.063,-1.208,-.877;1.338,-.423,-1.855;.439,.063,1.6;3.564,1.649,-.917;2.103,3.433,-1.635;-1.962,2.82,.695;-1.373,2.019,2.091;.112,4.356,-1.487;-1.689,-.306,2.512;-4.403,-.577,-1.635;-3.024,-2.311,2.058; g16 /usr/local/g16/l1.exe "/home/sgervasoni/clofoctol_0/geom/Gau-2412769.inp" -scrdir="/home/sgervasoni/clofoctol_0/geom/" NProcShared=48 Mem=54Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 NEW-compound opt 6-31G** 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 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 18 18 18 19 19 20 21 21 22 22 23 23 20 24 17 47 5 7 8 9 6 25 26 10 11 12 13 14 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 15 42 16 43 17 18 17 44 19 45 46 20 21 22 23 48 24 49 24 50 1.7266 1.7214 1.3623 0.9727 1.5716 1.5426 1.5566 1.5436 1.5651 1.1003 1.0999 1.5487 1.541 1.5325 1.3705 1.3695 1.0951 1.0975 1.0972 1.0972 1.0973 1.0905 1.0967 1.0958 1.0956 1.0951 1.0966 1.0929 1.0975 1.0943 1.0902 1.3952 1.0825 1.3952 1.0824 1.3944 1.493 1.3949 1.0866 1.5152 1.0958 1.1008 1.3849 1.3849 1.3946 1.3946 1.0865 1.3943 1.0879 1.3951 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 17 5 5 5 7 7 8 4 4 4 6 6 25 5 5 5 10 10 11 4 4 13 4 4 4 27 27 28 4 4 4 30 30 31 6 6 6 33 33 34 6 6 6 36 36 37 6 6 6 39 39 40 7 7 15 7 7 16 13 13 17 14 14 17 3 3 15 15 15 15 19 19 45 18 18 20 1 1 19 19 19 23 20 20 24 21 21 24 2 2 22 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 47 7 8 9 8 9 9 6 25 26 25 26 26 10 11 12 11 12 12 13 14 14 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 15 42 42 16 43 43 17 18 18 17 44 44 15 16 16 19 45 46 45 46 46 20 21 21 19 22 22 23 48 48 24 49 49 24 50 50 22 23 23 109.0393 113.0134 106.8913 110.5253 106.4837 113.7366 105.586 122.482 107.3592 107.5505 107.4996 106.2804 104.2853 107.0741 111.867 113.9562 106.6998 107.6783 109.2053 118.1587 118.1677 123.6736 113.0439 111.3208 110.7539 107.4545 106.5998 107.3767 111.4992 110.6163 113.7999 106.48 107.232 106.827 111.0219 111.1829 111.5483 107.8304 107.4468 107.6256 111.5698 111.0236 111.8124 107.4519 108.7304 105.9989 110.3688 111.6026 112.7153 106.4034 105.4875 109.9014 118.1276 121.3833 120.4836 118.1988 124.9777 116.8235 120.0293 119.2476 120.7231 119.9691 119.2802 120.7507 120.7546 119.2437 120.0016 113.9007 112.8387 107.6353 110.3664 108.8058 102.565 120.9666 117.6143 121.419 121.9812 118.7267 119.2921 119.2888 121.7708 118.9324 120.0081 120.0636 119.9282 119.9931 119.2205 120.7861 120.0302 119.971 119.9988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 47 47 7 7 7 8 8 8 9 9 9 5 5 8 8 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 4 4 4 25 25 25 26 26 26 5 5 5 11 11 11 12 12 12 5 5 5 10 10 10 12 12 12 5 5 5 10 10 10 11 11 11 4 4 14 14 4 4 13 13 7 7 42 42 7 7 43 43 13 13 18 18 13 13 13 17 17 17 14 14 44 44 15 15 45 45 46 46 18 18 21 21 18 18 20 20 1 1 19 19 19 19 48 48 20 20 49 49 21 21 50 50 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 17 17 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 15 16 6 25 26 6 25 26 6 25 26 13 14 13 14 13 14 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 10 11 12 10 11 12 10 11 12 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 15 42 15 42 16 43 16 43 17 18 17 18 17 44 17 44 3 16 3 16 19 45 46 19 45 46 3 15 3 15 20 21 20 21 20 21 1 22 1 22 23 48 23 48 24 49 24 49 24 50 24 50 2 23 2 23 2 22 2 22 -179.8519 0.0137 56.5186 -178.5578 -66.8414 173.3365 -61.7399 49.9764 -72.2374 52.6862 164.4025 57.075 -122.9509 -59.9833 119.9908 -175.8459 4.1283 -55.8021 -176.8619 63.7487 65.258 -55.8017 -175.1912 -173.5202 65.42 -53.9694 -168.7011 -50.4108 69.8515 62.935 -178.7747 -58.5124 -53.4536 64.8367 -174.901 -176.188 67.2493 -57.2353 58.9516 -57.6111 177.9043 -52.2477 -168.8104 66.705 61.2212 -58.8274 -178.9712 -178.8497 61.1018 -59.042 -61.7152 178.2363 58.0925 43.8109 163.6405 -78.204 -72.978 46.8516 165.0071 170.9033 -69.2672 48.8883 -169.4921 -51.3923 72.8484 -50.8836 67.2163 -168.5431 64.6092 -177.291 -53.0503 179.9945 0.8439 0.0219 -179.1287 -179.9945 -0.0906 -0.0219 179.882 -0.0464 179.9903 179.1122 -0.8511 0.0464 -179.9757 -179.8654 0.1126 179.9367 0.0721 -0.1006 -179.9652 -60.003 173.1497 60.7182 120.034 -6.8133 -119.2448 -179.9387 -0.072 0.0837 179.9503 -90.0973 89.989 38.0266 -141.8871 149.8384 -30.0753 0.0491 -179.8887 179.9594 0.0216 179.8916 0.9269 -0.0216 -178.9864 -179.9619 0.0869 -0.022 -179.9733 0.022 -179.78 179.0164 -0.7857 -179.9966 0.0229 -0.0453 179.9742 179.9966 -0.0229 -0.2045 179.776 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 50 1.00e+00 60 F Berny optimization. local minimum Step number 31 out of a maximum of 283 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00016 0.00134 0.00249 0.00259 0.00319 0.00348 0.00418 0.00548 0.00627 0.00699 0.00884 0.01581 0.01667 0.01739 0.01803 0.02132 0.02155 0.02160 0.02162 0.02172 0.02178 0.02196 0.02219 0.02230 0.02241 0.02336 0.02360 0.02409 0.02724 0.03097 0.04163 0.04501 0.04792 0.05039 0.05172 0.05284 0.05307 0.05330 0.05382 0.05396 0.05440 0.05509 0.05533 0.05566 0.05604 0.06127 0.06353 0.06622 0.07085 0.10369 0.10539 0.13193 0.13755 0.14546 0.15133 0.15350 0.15768 0.15847 0.15886 0.15908 0.15950 0.15983 0.15991 0.15996 0.15999 0.16001 0.16003 0.16007 0.16009 0.16011 0.16025 0.16065 0.16100 0.16116 0.16168 0.16223 0.16406 0.16896 0.19269 0.20672 0.22371 0.22513 0.23113 0.23468 0.24014 0.24359 0.24692 0.24913 0.24997 0.25344 0.25671 0.26317 0.26819 0.27409 0.27733 0.27981 0.28835 0.29142 0.30125 0.31050 0.31781 0.32919 0.33261 0.33556 0.33668 0.33783 0.33936 0.33966 0.33982 0.34011 0.34022 0.34067 0.34094 0.34142 0.34155 0.34200 0.34229 0.34305 0.34375 0.34413 0.34593 0.34873 0.34977 0.35065 0.35087 0.35223 0.35346 0.35931 0.36594 0.42434 0.42542 0.43542 0.44207 0.44504 0.46281 0.46514 0.46595 0.47237 0.47882 0.48763 0.50512 0.50995 0.52505 0.52973 -1.44917823e-12 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 3.33545 3.32851 2.58994 1.82835 2.95914 2.91642 2.93716 2.91100 2.95164 2.07655 2.07207 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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 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 18 18 18 19 19 20 21 21 22 22 23 23 20 24 17 47 5 7 8 9 6 25 26 10 11 12 13 14 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 15 42 16 43 17 18 17 44 19 45 46 20 21 22 23 48 24 49 24 50 1.765 1.7614 1.3705 0.9675 1.5659 1.5433 1.5543 1.5404 1.5619 1.0989 1.0965 1.5465 1.5443 1.5399 1.4076 1.3992 1.0943 1.095 1.0958 1.0953 1.0942 1.0923 1.0958 1.0963 1.0958 1.0962 1.0962 1.0918 1.0966 1.0946 1.0932 1.3947 1.0849 1.3974 1.0836 1.4078 1.5242 1.3932 1.0875 1.5108 1.0943 1.097 1.4032 1.4026 1.3946 1.3936 1.0859 1.3924 1.0827 1.3923 1.0836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 17 5 5 5 7 7 8 4 4 4 6 6 25 5 5 5 10 10 11 4 4 13 4 4 4 27 27 28 4 4 4 30 30 31 6 6 6 33 33 34 6 6 6 36 36 37 6 6 6 39 39 40 7 7 15 7 7 16 13 13 17 14 14 17 3 3 15 15 15 15 19 19 45 18 18 20 1 1 19 19 19 23 20 20 24 21 21 24 2 2 22 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 47 7 8 9 8 9 9 6 25 26 25 26 26 10 11 12 11 12 12 13 14 14 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 15 42 42 16 43 43 17 18 18 17 44 44 15 16 16 19 45 46 45 46 46 20 21 21 19 22 22 23 48 48 24 49 49 24 50 50 22 23 23 109.3219 112.5025 106.0169 111.9341 107.3771 111.9193 106.6217 124.1502 106.4166 106.5378 106.382 106.8809 105.0496 106.0401 112.3162 113.4011 107.246 108.2122 109.3158 120.1745 122.9711 116.7913 111.7864 110.593 110.563 107.8689 107.7911 108.1004 110.8465 109.9188 112.9416 107.48 107.6329 107.8174 111.2511 111.2396 110.7968 107.7952 107.8595 107.7415 111.0919 110.0324 112.7583 107.5859 107.8665 107.2943 109.9348 111.4931 112.0623 107.8424 107.7373 107.597 123.2578 119.2341 117.508 121.4454 120.6668 117.8876 118.1007 123.415 118.4648 120.3129 119.9527 119.7343 117.2215 122.6888 120.0887 115.7285 108.3991 108.7739 109.6339 108.3228 105.4974 123.0994 120.4016 116.4979 120.2108 117.0969 122.691 122.5199 118.5587 118.9211 118.3691 120.6192 121.0115 118.6021 120.7543 120.6433 118.9677 119.7124 121.3197 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 47 47 7 7 7 8 8 8 9 9 9 5 5 8 8 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 4 4 4 25 25 25 26 26 26 5 5 5 11 11 11 12 12 12 5 5 5 10 10 10 12 12 12 5 5 5 10 10 10 11 11 11 4 4 14 14 4 4 13 13 7 7 42 42 7 7 43 43 13 13 18 18 13 13 13 17 17 17 14 14 44 44 15 15 45 45 46 46 18 18 21 21 18 18 20 20 1 1 19 19 19 19 48 48 20 20 49 49 21 21 50 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 17 17 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 15 16 6 25 26 6 25 26 6 25 26 13 14 13 14 13 14 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 10 11 12 10 11 12 10 11 12 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 15 42 15 42 16 43 16 43 17 18 17 18 17 44 17 44 3 16 3 16 19 45 46 19 45 46 3 15 3 15 20 21 20 21 20 21 1 22 1 22 23 48 23 48 24 49 24 49 24 50 24 50 2 23 2 23 2 22 2 -178.9938 1.3714 71.4995 -164.7797 -53.0729 -171.4195 -47.6987 64.0081 -55.5435 68.1773 179.8841 54.2689 -128.713 -61.9999 115.0182 -178.6801 -1.662 -56.8835 -177.0939 63.2081 63.5846 -56.6259 -176.3239 -176.3075 63.482 -56.216 -169.0068 -50.3312 70.1189 63.6363 -177.688 -57.2379 -53.4989 65.1767 -174.3732 -166.8 76.362 -48.1953 69.4639 -47.374 -171.9314 -42.3775 -159.2154 76.2272 62.925 -57.2713 -177.095 -176.8797 62.924 -56.8997 -59.0562 -179.2526 60.9238 52.0863 171.1194 -69.1385 -64.0279 55.0053 174.7473 178.87 -62.0968 57.6452 -174.7239 -55.1792 65.4963 -57.3794 62.1652 -177.1592 59.1111 178.6557 -60.6687 177.8379 -2.196 0.6402 -179.3936 -177.5963 2.5441 -0.4841 179.6563 -0.556 -178.9256 179.4773 1.1077 0.2693 -179.8409 -179.8673 0.0225 -179.3416 0.3032 -0.8896 178.7552 -15.5231 -139.1217 106.6431 166.1129 42.5143 -71.7209 179.4546 -0.1701 -0.4354 179.9399 -81.4231 98.9658 41.527 -138.0841 156.1711 -23.44 0.0246 -179.5524 179.6498 0.0727 179.7222 -0.0998 0.0863 -179.7357 -179.7873 0.0642 -0.1978 179.6537 -0.113 -179.9232 179.7084 -0.1018 -179.9945 0.1687 0.1546 -179.6822 -179.8548 -0.0191 -0.0443 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 339.13009999999974 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;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/rA:50nCl0Cl0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.068,1.916,-1.62;-4.745,-2.978,-.135;-.382,3.799,-.861;2.989,-.393,.847;2.392,-1.819,.564;1.967,-2.283,-.869;2.064,.751,.383;3.12,-.256,2.392;4.428,-.29,.298;1.343,-3.693,-.724;3.18,-2.43,-1.808;.923,-1.378,-1.532;.79,.797,.886;2.562,1.664,-.508;-.046,1.832,.466;1.726,2.699,-.928;.422,2.783,-.44;-1.439,1.906,.998;-2.282,.687,.683;-3.039,.624,-.475;-2.268,-.356,1.594;-3.804,-.514,-.729;-3.033,-1.494,1.34;-3.801,-1.573,.178;3.109,-2.558,.952;1.505,-1.94,1.203;2.175,-.425,2.919;3.481,.741,2.675;3.835,-.988,2.788;4.931,.617,.656;5.034,-1.138,.641;4.484,-.282,-.791;.455,-3.666,-.081;2.056,-4.398,-.282;1.034,-4.098,-1.694;4.015,-2.935,-1.311;2.921,-3.019,-2.696;3.526,-1.462,-2.179;.531,-1.85,-2.442;.063,-1.208,-.877;1.338,-.423,-1.855;.439,.063,1.6;3.564,1.649,-.917;2.103,3.433,-1.635;-1.962,2.82,.695;-1.373,2.019,2.091;.112,4.356,-1.487;-1.689,-.306,2.512;-4.403,-.577,-1.635;-3.024,-2.311,2.058; 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3.343955 5.641605 3.316174 5.625437 4.607231 2.481754 1.384906 2.415699 0.000000 2.690813 2.703630 5.507220 6.974472 6.462607 6.037665 6.104932 7.599275 8.298839 6.049601 7.321991 4.871944 5.042993 6.731900 4.588497 6.398740 5.367756 3.798967 2.398464 1.394555 2.789371 0.000000 4.515631 2.703484 6.315699 6.141639 5.489848 5.522880 5.651131 6.363863 7.629017 5.314609 7.027615 4.889967 4.479969 6.685215 4.555032 6.735960 5.779114 3.770650 2.398418 2.789298 1.394555 2.415699 0.000000 3.992895 1.721374 6.451935 6.924165 6.209892 5.905094 6.311991 7.384885 8.329281 5.636376 7.308420 5.027753 5.214925 7.171927 5.077105 7.072549 6.098392 4.284260 2.769474 2.415339 2.415830 1.394324 1.395102 0.000000 8.049049 7.939980 7.475660 2.170864 1.100343 2.166986 3.516428 2.715313 2.703942 2.686253 2.763879 3.513012 4.078988 4.500677 5.427921 5.751794 6.138723 6.372889 6.298037 7.068193 5.845776 7.402247 6.245543 7.022635 0.000000 6.614408 6.475352 6.384120 2.173063 1.099878 2.150413 2.868164 2.618741 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2.91185 2.93702 2.94795 2.95453 2.95565 2.97015 2.97984 2.99558 3.01166 3.04459 3.07130 3.10260 3.17712 3.17927 3.21254 3.21718 3.22852 3.24530 3.25904 3.26740 3.27151 3.30339 3.32663 3.35099 3.37681 3.41841 3.43036 3.43684 3.44025 3.44864 3.45273 3.45901 3.46325 3.47642 3.48007 3.48466 3.52293 3.52845 3.55040 3.57174 3.69870 3.77333 4.07325 4.07827 4.08267 4.16795 4.17879 4.21716 4.27081 4.28378 4.30853 4.35430 4.39766 4.41969 4.42819 4.47225 4.51369 4.54816 4.58313 4.59785 4.62035 4.63492 4.74791 4.77966 4.82014 4.89904 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 Cl O 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 H H H H -0.021679 -0.029994 -0.582700 -0.033868 -0.143860 0.040281 0.144242 -0.304120 -0.322253 -0.307569 -0.305483 -0.309322 -0.180125 -0.156375 0.079715 -0.148481 0.283380 -0.295246 0.120150 -0.138385 -0.121061 -0.054920 -0.070564 -0.101446 0.083461 0.085097 0.101980 0.100102 0.101215 0.101492 0.101407 0.111573 0.098129 0.096682 0.095001 0.095328 0.093699 0.099491 0.090070 0.100918 0.100890 0.090328 0.093410 0.101161 0.138216 0.134871 0.342221 0.125405 0.144245 0.133288 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1693 2.6063 1.2137 3.6017 -160.6988 -148.5270 -154.3953 0.6082 -4.0645 -1.6596 -6.1584 6.0134 0.1450 0.6082 -4.0645 -1.6596 122.5777 223.9240 -23.3073 64.7758 67.6292 -17.4389 10.4026 51.4720 -48.9710 -25.6395 -7511.6677 -3768.1878 -2041.8310 -309.0041 693.4053 -170.9747 -66.1512 563.4381 73.9870 -1947.7515 -1561.2948 -1028.3151 54.7901 213.5485 -97.6006 0 -1811.5682938 8.358E-9 1.109E-6 -4.5786239,4.4708132,0.1078108,0.4521977,-3.0218773,-1.2338717 C01 [X(C21H26Cl2O1)] 0.853484 1.0254065 0.4774975 0.000000550 0.000001775 -0.000000409 -0.000000874 -0.000000338 -0.000003248 0.000000924 0.000000631 0.000002738 -0.000000176 -0.000000753 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AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;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/rA:50nCl0Cl0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5343,.2171,-1.8723;-4.5155,-3.2199,1.8079;-.3192,4.1404,-.5831;2.7475,-.5298,.7409;2.1377,-1.8425,.1434;2.2127,-2.2361,-1.3662;1.9565,.7298,.3289;2.6309,-.6667,2.2847;4.2487,-.3958,.4225;1.2123,-3.4004,-1.5544;3.6083,-2.7624,-1.7664;1.807,-1.0946,-2.3168;.5713,.8047,.5671;2.5622,1.8599,-.231;-.1977,1.9274,.2614;1.8223,3.0025,-.5469;.4511,3.0421,-.3027;-1.6934,2.0213,.5395;-2.3897,.7127,.8315;-2.8101,-.1724,-.173;-2.6549,.3295,2.1544;-3.4603,-1.3742,.1059;-3.2991,-.8643,2.4738;-3.6955,-1.7056,1.4377;2.5847,-2.6755,.7035;1.0772,-1.8489,.4219;1.5966,-.8329,2.6008;2.992,.2405,2.7802;3.2302,-1.5115,2.6425;4.6995,.4158,1.0037;4.7702,-1.32,.6892;4.4437,-.1947,-.6332;.1862,-3.081,-1.34;1.4484,-4.2385,-.8884;1.2396,-3.7743,-2.5842;3.935,-3.5646,-1.0945;3.5776,-3.1733,-2.7823;4.373,-1.9832,-1.7544;1.7891,-1.458,-3.3513;.8101,-.71,-2.0792;2.5049,-.2544,-2.271;.063,-.0456,1.0095;3.6263,1.8727,-.4355;2.3175,3.8665,-.9838;-2.1733,2.5108,-.3135;-1.8526,2.6942,1.3912;.2351,4.8277,-.9786;-2.3477,.9918,2.9582;-3.7753,-2.0298,-.6961;-3.4907,-1.1315,3.5063; Gaussian 16 GINC-ENVY SGERVASONI NEW-compound opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(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 0 339.13009999999974 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;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/rA:50nCl0Cl0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5343,.2171,-1.8723;-4.5155,-3.2199,1.8079;-.3192,4.1404,-.5831;2.7475,-.5298,.7409;2.1377,-1.8425,.1434;2.2127,-2.2361,-1.3662;1.9565,.7298,.3289;2.6309,-.6667,2.2847;4.2487,-.3958,.4225;1.2123,-3.4004,-1.5544;3.6083,-2.7624,-1.7664;1.807,-1.0946,-2.3168;.5713,.8047,.5671;2.5622,1.8599,-.231;-.1978,1.9274,.2614;1.8223,3.0025,-.5469;.4511,3.0421,-.3027;-1.6934,2.0213,.5395;-2.3897,.7127,.8315;-2.8101,-.1724,-.173;-2.6549,.3295,2.1544;-3.4603,-1.3742,.1059;-3.2991,-.8643,2.4738;-3.6955,-1.7056,1.4377;2.5848,-2.6755,.7035;1.0772,-1.8489,.4219;1.5966,-.8329,2.6008;2.992,.2405,2.7802;3.2302,-1.5115,2.6425;4.6995,.4158,1.0037;4.7702,-1.32,.6892;4.4437,-.1947,-.6332;.1862,-3.081,-1.34;1.4484,-4.2385,-.8884;1.2396,-3.7743,-2.5842;3.935,-3.5646,-1.0945;3.5776,-3.1733,-2.7823;4.373,-1.9832,-1.7544;1.7891,-1.458,-3.3513;.8101,-.71,-2.0792;2.5049,-.2544,-2.271;.063,-.0456,1.0095;3.6263,1.8727,-.4355;2.3175,3.8665,-.9838;-2.1733,2.5108,-.3135;-1.8526,2.6942,1.3912;.2351,4.8277,-.9786;-2.3477,.9918,2.9582;-3.7753,-2.0298,-.6961;-3.4907,-1.1315,3.5063; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 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 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 18 18 18 19 19 20 21 21 22 22 23 23 20 24 17 47 5 7 8 9 6 25 26 10 11 12 13 14 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 15 42 16 43 17 18 17 44 19 45 46 20 21 22 23 48 24 49 24 50 1.765 1.7614 1.3705 0.9675 1.5659 1.5433 1.5543 1.5404 1.5619 1.0989 1.0965 1.5465 1.5443 1.5399 1.4076 1.3992 1.0943 1.095 1.0958 1.0953 1.0942 1.0923 1.0958 1.0963 1.0958 1.0962 1.0962 1.0918 1.0966 1.0946 1.0932 1.3947 1.0849 1.3974 1.0836 1.4078 1.5242 1.3932 1.0875 1.5108 1.0943 1.097 1.4032 1.4026 1.3946 1.3936 1.0859 1.3924 1.0827 1.3923 1.0836 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 17 5 5 5 7 7 8 4 4 4 6 6 25 5 5 5 10 10 11 4 4 13 4 4 4 27 27 28 4 4 4 30 30 31 6 6 6 33 33 34 6 6 6 36 36 37 6 6 6 39 39 40 7 7 15 7 7 16 13 13 17 14 14 17 3 3 15 15 15 15 19 19 45 18 18 20 1 1 19 19 19 23 20 20 24 21 21 24 2 2 22 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 47 7 8 9 8 9 9 6 25 26 25 26 26 10 11 12 11 12 12 13 14 14 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 15 42 42 16 43 43 17 18 18 17 44 44 15 16 16 19 45 46 45 46 46 20 21 21 19 22 22 23 48 48 24 49 49 24 50 50 22 23 23 109.3219 112.5025 106.0169 111.9341 107.3771 111.9193 106.6217 124.1502 106.4166 106.5378 106.382 106.8809 105.0496 106.0401 112.3162 113.4011 107.246 108.2122 109.3158 120.1745 122.9711 116.7913 111.7864 110.593 110.563 107.8689 107.7911 108.1004 110.8465 109.9188 112.9416 107.48 107.6329 107.8174 111.2511 111.2396 110.7968 107.7952 107.8595 107.7415 111.0919 110.0324 112.7583 107.5859 107.8665 107.2943 109.9348 111.4931 112.0623 107.8424 107.7373 107.597 123.2578 119.2341 117.508 121.4454 120.6668 117.8876 118.1007 123.415 118.4648 120.3129 119.9527 119.7343 117.2215 122.6888 120.0887 115.7285 108.3991 108.7739 109.6339 108.3228 105.4974 123.0994 120.4016 116.4979 120.2108 117.0969 122.691 122.5199 118.5587 118.9211 118.3691 120.6192 121.0115 118.6021 120.7543 120.6433 118.9677 119.7124 121.3197 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 47 47 7 7 7 8 8 8 9 9 9 5 5 8 8 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 4 4 4 25 25 25 26 26 26 5 5 5 11 11 11 12 12 12 5 5 5 10 10 10 12 12 12 5 5 5 10 10 10 11 11 11 4 4 14 14 4 4 13 13 7 7 42 42 7 7 43 43 13 13 18 18 13 13 13 17 17 17 14 14 44 44 15 15 45 45 46 46 18 18 21 21 18 18 20 20 1 1 19 19 19 19 48 48 20 20 49 49 21 21 50 50 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 17 17 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 15 16 6 25 26 6 25 26 6 25 26 13 14 13 14 13 14 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 10 11 12 10 11 12 10 11 12 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 15 42 15 42 16 43 16 43 17 18 17 18 17 44 17 44 3 16 3 16 19 45 46 19 45 46 3 15 3 15 20 21 20 21 20 21 1 22 1 22 23 48 23 48 24 49 24 49 24 50 24 50 2 23 2 23 2 22 2 22 -178.9938 1.3714 71.4995 -164.7797 -53.0729 -171.4195 -47.6987 64.0081 -55.5435 68.1773 179.8841 54.2689 -128.713 -61.9999 115.0182 -178.6801 -1.662 -56.8835 -177.0939 63.2081 63.5846 -56.6259 -176.3239 -176.3075 63.482 -56.216 -169.0068 -50.3312 70.1189 63.6363 -177.688 -57.2379 -53.4989 65.1767 -174.3732 -166.8 76.362 -48.1953 69.4639 -47.374 -171.9314 -42.3775 -159.2154 76.2272 62.925 -57.2713 -177.095 -176.8797 62.924 -56.8997 -59.0562 -179.2526 60.9238 52.0863 171.1194 -69.1385 -64.0279 55.0053 174.7473 178.87 -62.0968 57.6452 -174.7239 -55.1792 65.4963 -57.3794 62.1652 -177.1592 59.1111 178.6557 -60.6687 177.8379 -2.196 0.6402 -179.3936 -177.5963 2.5441 -0.4841 179.6563 -0.556 -178.9256 179.4773 1.1077 0.2693 -179.8409 -179.8673 0.0225 -179.3416 0.3032 -0.8896 178.7552 -15.5231 -139.1217 106.6431 166.1129 42.5143 -71.7209 179.4546 -0.1701 -0.4354 179.9399 -81.4231 98.9658 41.527 -138.0841 156.1711 -23.44 0.0246 -179.5524 179.6498 0.0727 179.7222 -0.0998 0.0863 -179.7357 -179.7873 0.0642 -0.1978 179.6537 -0.113 -179.9232 179.7084 -0.1018 -179.9945 0.1687 0.1546 -179.6822 -179.8548 -0.0191 -0.0443 179.7913 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00017 0.00176 0.00305 0.00342 0.00367 0.00384 0.00446 0.00508 0.00587 0.00600 0.00865 0.01470 0.01517 0.01632 0.01683 0.01725 0.01768 0.01957 0.02063 0.02162 0.02254 0.02300 0.02477 0.02615 0.02696 0.02707 0.02920 0.03033 0.03201 0.03470 0.03777 0.04055 0.04517 0.04542 0.04603 0.04614 0.04649 0.04669 0.04692 0.04699 0.04743 0.04779 0.04796 0.05030 0.05045 0.05194 0.05489 0.05903 0.06613 0.08514 0.08788 0.11114 0.11174 0.11535 0.11575 0.11884 0.11967 0.12038 0.12158 0.12296 0.12380 0.12406 0.12591 0.12798 0.12849 0.13300 0.13694 0.13910 0.14211 0.14392 0.14765 0.14979 0.15130 0.15280 0.15348 0.15595 0.16580 0.17297 0.17418 0.18023 0.18255 0.18472 0.18797 0.18839 0.19196 0.19508 0.19969 0.20149 0.22242 0.22847 0.23427 0.23683 0.24471 0.25034 0.25654 0.25804 0.26511 0.26862 0.27016 0.28243 0.29805 0.30152 0.31002 0.31661 0.31851 0.32492 0.33072 0.33239 0.33266 0.33305 0.33360 0.33454 0.33515 0.33553 0.33558 0.33659 0.33809 0.33868 0.33942 0.34116 0.34330 0.34427 0.34666 0.34708 0.34816 0.35576 0.36160 0.36737 0.36788 0.37008 0.37397 0.39417 0.41009 0.42064 0.42190 0.43758 0.44913 0.46883 0.47104 0.47468 0.47582 0.50881 0.51066 0.52265 Angle between quadratic step and forces= 85.81 degrees. 1 2 0.00004692 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 3.33545 3.32851 2.58994 1.82835 2.95914 2.91642 2.93716 2.91100 2.95164 2.07655 2.07207 2.92251 2.91837 2.91000 2.65990 2.64402 2.06785 2.06917 2.07071 2.06980 2.06771 2.06409 2.07075 2.07172 2.07081 2.07147 2.07157 2.06328 2.07228 2.06853 2.06589 2.63564 2.05022 2.64064 2.04773 2.66036 2.88037 2.63286 2.05516 2.85491 2.06790 2.07309 2.65171 2.65053 2.63534 2.63351 2.05201 2.63129 2.04609 2.63102 2.04776 1.90803 1.96354 1.85034 1.95362 1.87408 1.95336 1.86090 2.16683 1.85732 1.85944 1.85672 1.86542 1.83346 1.85075 1.96029 1.97922 1.87180 1.88866 1.90792 2.09744 2.14625 2.03839 1.95104 1.93021 1.92969 1.88267 1.88131 1.88671 1.93464 1.91845 1.97120 1.87588 1.87855 1.88177 1.94170 1.94150 1.93377 1.88138 1.88250 1.88044 1.93892 1.92043 1.96800 1.87773 1.88262 1.87264 1.91872 1.94592 1.95586 1.88221 1.88037 1.87792 2.15125 2.08103 2.05090 2.11962 2.10603 2.05753 2.06125 2.15400 2.06760 2.09986 2.09357 2.08976 2.04590 2.14132 2.09594 2.01984 1.89192 1.89846 1.91347 1.89059 1.84128 2.14849 2.10140 2.03327 2.09807 2.04373 2.14136 2.13838 2.06924 2.07556 2.06593 2.10520 2.11205 2.07000 2.10756 2.10562 2.07638 2.08938 2.11743 -3.12403 0.02393 1.24790 -2.87595 -0.92630 -2.99183 -0.83250 1.11715 -0.96942 1.18992 3.13957 0.94717 -2.24647 -1.08210 2.00745 -3.11856 -0.02901 -0.99280 -3.09087 1.10319 1.10976 -0.98831 -3.07743 -3.07715 1.10797 -0.98115 -2.94973 -0.87844 1.22381 1.11066 -3.10124 -0.99899 -0.93373 1.13755 -3.04339 -2.91121 1.33277 -0.84117 1.21237 -0.82683 -3.00077 -0.73963 -2.77883 1.33042 1.09825 -0.99957 -3.09089 -3.08713 1.09823 -0.99309 -1.03073 -3.12855 1.06332 0.90908 2.98660 -1.20670 -1.11750 0.96002 3.04992 3.12187 -1.08379 1.00610 -3.04951 -0.96306 1.14313 -1.00146 1.08499 -3.09201 1.03168 3.11813 -1.05887 3.10386 -0.03833 0.01117 -3.13101 -3.09964 0.04440 -0.00845 3.13559 -0.00970 -3.12284 3.13247 0.01933 0.00470 -3.13882 -3.13928 0.00039 -3.13010 0.00529 -0.01553 3.11987 -0.27093 -2.42813 1.86127 2.89922 0.74201 -1.25177 3.13207 -0.00297 -0.00760 3.14054 -1.42110 1.72728 0.72478 -2.41002 2.72570 -0.40910 0.00043 -3.13378 3.13548 0.00127 3.13674 -0.00174 0.00151 -3.13698 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5.154526 5.761329 6.006271 7.065243 5.050616 5.290687 7.201951 7.233902 8.478851 7.031396 3.777985 5.918813 3.573544 5.806660 4.761383 2.708854 2.145374 3.372441 1.085876 3.869275 2.141233 3.377069 6.546945 5.121765 4.360603 5.395252 6.122023 7.335897 7.820389 7.773667 6.440781 7.520873 8.142632 8.755427 9.241806 8.730830 7.932526 6.184109 7.241940 3.268852 6.926878 6.750394 3.611309 2.366114 6.073164 0.000000 2.823393 2.869570 7.073061 6.845549 5.975205 6.028844 6.443556 7.196042 8.264700 5.243175 7.496633 5.887499 5.340672 7.450490 5.419847 7.528511 6.613722 4.719346 3.431444 2.157609 3.866143 1.082744 3.410779 2.159784 6.544142 4.982838 6.415520 7.939466 7.777631 8.982862 8.686120 8.421597 4.148867 5.674719 5.635326 7.871596 7.728167 8.216829 6.191868 4.967906 6.713646 4.645248 8.371370 8.483603 4.830081 5.510845 7.949103 4.951994 0.000000 5.626925 2.880263 7.387446 6.850134 6.594921 7.582207 6.575150 6.259590 8.363556 7.271638 8.992051 7.872429 5.374715 7.717122 5.543403 7.857846 6.889516 4.687434 3.430458 3.862652 2.158887 3.409166 1.083628 2.156531 6.866623 5.558195 5.175839 6.665946 6.786784 8.702669 8.730099 8.998224 6.388022 7.304882 8.151899 9.067929 9.678627 9.499343 8.660798 7.061997 8.372184 4.476827 8.672584 8.881254 5.439906 4.668255 8.337148 2.472925 4.306767 0.000000 0.2379585 0.1433378 0.1148373 2 -1811.56829380 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 3.89D-14 1.00D-09 XBig12= 2.60D+02 7.07D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 3.89D-14 1.00D-09 XBig12= 3.33D+01 1.02D+00. 150 vectors produced by pass 2 Test12= 3.89D-14 1.00D-09 XBig12= 5.11D-01 6.29D-02. 150 vectors produced by pass 3 Test12= 3.89D-14 1.00D-09 XBig12= 1.93D-03 3.22D-03. 150 vectors produced by pass 4 Test12= 3.89D-14 1.00D-09 XBig12= 3.03D-06 1.87D-04. 89 vectors produced by pass 5 Test12= 3.89D-14 1.00D-09 XBig12= 2.99D-09 4.83D-06. 15 vectors produced by pass 6 Test12= 3.89D-14 1.00D-09 XBig12= 2.42D-12 1.21D-07. 3 vectors produced by pass 7 Test12= 3.89D-14 1.00D-09 XBig12= 2.58D-15 5.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 857 with 153 vectors. Isotropic polarizability for W= 0.000000 321.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT21744.800S Thu Dec 4 16:10:13 2025 -10.24602 -10.22032 -10.21801 -10.21151 -10.21011 -10.20071 -10.20012 -10.19715 -10.19218 -10.18667 -10.18601 -10.18457 -10.18392 -10.17338 -10.17039 -10.16913 -10.16612 -10.16469 -10.16299 -9.47562 -9.47511 -7.23954 -7.23900 -7.22994 -7.22960 -7.22954 -7.22908 -1.05778 -0.91208 -0.87903 -0.85733 -0.83449 -0.82146 -0.79577 -0.78294 -0.75501 -0.73995 -0.72569 -0.68985 -0.67808 -0.67499 -0.67136 -0.66774 -0.62756 -0.62404 -0.60274 -0.58523 -0.54751 -0.53978 -0.52211 -0.51389 -0.49981 -0.48185 -0.47350 -0.46430 -0.44709 -0.44608 -0.44212 -0.43654 -0.43341 -0.42656 -0.42596 -0.42380 -0.40948 -0.40585 -0.40077 -0.39411 -0.39044 -0.38858 -0.38255 -0.37567 -0.37391 -0.37078 -0.36676 -0.36383 -0.35630 -0.35570 -0.34611 -0.34080 -0.33064 -0.32612 -0.32525 -0.32189 -0.31981 -0.31757 -0.30860 -0.29937 -0.29278 -0.26403 -0.25042 -0.24415 -0.21340 -0.02548 -0.02407 -0.00194 0.00368 0.01349 0.04603 0.07293 0.08339 0.10856 0.11243 0.11930 0.12078 0.12460 0.12937 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4.42819 4.47225 4.51369 4.54816 4.58313 4.59785 4.62035 4.63492 4.74791 4.77966 4.82014 4.89904 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 Cl O 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 H H H H -0.021679 -0.029995 -0.582702 -0.033866 -0.143860 0.040280 0.144243 -0.304120 -0.322253 -0.307569 -0.305483 -0.309321 -0.180125 -0.156376 0.079714 -0.148481 0.283381 -0.295247 0.120148 -0.138384 -0.121061 -0.054919 -0.070562 -0.101446 0.083461 0.085097 0.101979 0.100102 0.101215 0.101492 0.101407 0.111573 0.098129 0.096682 0.095001 0.095328 0.093699 0.099491 0.090070 0.100918 0.100890 0.090328 0.093410 0.101161 0.138217 0.134872 0.342221 0.125405 0.144245 0.133287 -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 Cl Cl O C C C C C C C C C C C C C C C C C C C C C -0.021679 -0.029995 -0.240481 -0.033866 0.024698 0.040280 0.144243 -0.000823 -0.007780 -0.017756 -0.016965 -0.017443 -0.089797 -0.062966 0.079714 -0.047319 0.283381 -0.022159 0.120148 -0.138384 0.004345 0.089326 0.062725 -0.101446 0.00000 305.938 35.853 359.580 -21.782 -35.076 300.222 340.569 35.772 405.024 -23.250 -41.271 347.931 -6.0159 -4.3321 -3.5024 -0.0037 -0.0022 -0.0019 4.0492 23.7890 26.5998 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 0.5641 23.7869 26.5814 36.6219 43.0165 52.2491 99.8154 127.7530 154.3922 163.8692 176.1222 185.9198 199.6488 220.2076 236.8865 239.6184 258.7207 268.7925 272.8935 284.7599 295.9389 299.3536 313.1693 319.9185 342.9207 352.6165 365.4628 375.3727 382.5609 395.4641 412.6715 422.2347 434.8916 444.7458 455.8286 459.8482 475.9932 505.4245 525.7613 543.4761 557.6397 597.8220 629.2001 666.0079 679.8242 710.2103 735.8153 747.6689 749.7710 809.3679 819.8242 828.1651 840.2711 866.1720 875.1666 878.6388 898.3885 909.8109 931.1112 932.8738 940.3522 947.0112 954.4965 957.8907 963.1458 970.6468 990.7528 1029.7698 1051.4923 1058.2543 1061.6469 1108.0706 1116.6348 1132.7164 1147.0953 1163.6010 1183.5041 1200.7935 1210.7537 1216.1016 1219.1578 1228.2369 1238.5791 1270.3792 1274.1391 1292.8416 1302.5380 1315.9503 1342.1244 1355.1084 1362.9198 1372.5948 1386.2192 1405.6076 1409.1557 1412.4563 1420.4963 1429.3954 1439.9641 1457.1761 1483.5934 1485.4370 1490.1191 1492.1607 1492.6764 1498.3968 1501.4215 1507.7418 1508.7012 1510.9778 1515.1122 1522.1149 1532.0937 1548.7259 1607.4415 1635.7682 1641.7959 1660.2524 3017.9024 3026.8946 3033.6925 3035.4715 3041.0753 3045.0959 3047.1755 3063.5793 3092.6223 3093.8056 3098.7395 3099.7089 3104.3335 3105.6156 3110.7071 3116.4695 3125.1020 3129.5694 3141.5807 3172.0210 3197.6883 3199.0409 3219.4035 3228.6747 3237.6162 3807.3043 4.8550 6.1847 8.8024 3.3112 4.0608 4.4888 5.4813 3.8558 3.9857 4.8738 6.2634 2.8353 5.9606 3.3993 1.6376 2.2596 1.6384 1.3173 1.7784 2.1916 1.6740 1.1212 2.8403 3.2819 1.4983 1.6864 1.6324 2.0367 2.5748 6.5065 3.8177 1.9418 3.1611 2.9563 3.1291 4.0188 2.8207 3.2374 3.5795 4.2148 3.7165 3.8727 3.1889 5.4874 5.7163 5.0679 4.2873 3.5595 5.5731 2.5417 1.4670 2.9314 2.3258 3.3213 2.0725 1.3698 2.0204 1.8477 1.8375 1.8383 1.5326 1.4849 1.8189 1.6531 1.2322 1.3597 1.7466 1.2990 1.4080 4.2072 1.4241 2.3732 2.5181 2.0588 2.3558 1.4050 1.5918 1.2715 1.3404 1.7745 2.5389 2.2695 2.6516 2.8163 2.6607 1.6217 2.7265 2.0235 3.4869 1.6560 1.4882 2.2807 1.3582 1.2365 1.2339 1.2478 3.1155 1.2292 1.2350 3.0508 1.0785 1.1248 1.0501 1.0459 1.0463 1.0691 1.0559 1.0539 2.5508 1.0556 1.0644 1.0603 1.0543 2.7097 7.1853 6.6226 6.0736 6.0998 1.0613 1.0357 1.0385 1.0355 1.0401 1.0663 1.0389 1.0979 1.0958 1.1023 1.1019 1.1017 1.0998 1.1024 1.1011 1.1024 1.1015 1.1013 1.0962 1.0903 1.0898 1.0883 1.0907 1.0943 1.0931 1.0663 0.0000 0.0021 0.0037 0.0026 0.0044 0.0072 0.0322 0.0371 0.0560 0.0771 0.1145 0.0577 0.1400 0.0971 0.0541 0.0764 0.0646 0.0561 0.0780 0.1047 0.0864 0.0592 0.1641 0.1979 0.1038 0.1235 0.1285 0.1691 0.2220 0.5995 0.3831 0.2040 0.3523 0.3445 0.3831 0.5007 0.3765 0.4873 0.5830 0.7335 0.6809 0.8155 0.7438 1.4341 1.5565 1.5061 1.3676 1.1724 1.8459 0.9810 0.5809 1.1846 0.9675 1.4681 0.9352 0.6231 0.9608 0.9011 0.9386 0.9426 0.7985 0.7846 0.9763 0.8937 0.6735 0.7547 1.0101 0.8116 0.9172 2.7760 0.9457 1.7168 1.8499 1.5563 1.8264 1.1208 1.3136 1.0802 1.1577 1.5462 2.2234 2.0172 2.3966 2.6780 2.5449 1.5971 2.7254 2.0645 3.7006 1.7916 1.6287 2.5317 1.5377 1.4393 1.4436 1.4667 3.7038 1.4798 1.5088 3.8167 1.3987 1.4624 1.3738 1.3721 1.3735 1.4143 1.4025 1.4115 3.4208 1.4200 1.4397 1.4474 1.4581 3.8293 10.9387 10.4406 9.6457 9.9064 5.6952 5.5906 5.6311 5.6212 5.6673 5.8256 5.6837 6.0711 6.1749 6.2163 6.2337 6.2368 6.2447 6.2646 6.2776 6.3082 6.3379 6.3549 6.3745 6.4635 6.5656 6.5618 6.6608 6.7212 6.7509 9.1067 0.0795 0.2812 0.2157 0.1225 0.1896 0.2134 0.2127 0.2035 2.6597 0.3452 0.0810 0.8254 0.8484 2.1526 1.4992 1.8242 1.1452 0.4291 0.1828 3.0857 3.7033 0.3997 1.7616 6.4204 82.8326 57.0242 3.3895 0.4512 6.9620 7.2094 11.7189 0.6671 2.7902 3.1656 3.8091 3.6232 2.0950 3.0879 3.2265 3.4990 2.4316 13.7224 7.7832 3.9631 4.4367 19.2989 3.0811 8.6702 51.0919 1.3375 38.0398 23.8572 57.4462 53.1549 0.4617 23.4459 7.7223 1.2783 1.8825 2.5663 2.9578 0.7703 2.5932 14.1277 0.1704 1.1673 5.0553 0.1559 0.5507 61.2057 0.0373 72.6562 45.5671 75.0092 15.0153 2.9208 23.8057 111.0838 2.5689 32.1843 5.1912 7.4290 8.8478 41.6479 40.0508 36.4971 85.0691 35.8985 0.6661 54.1429 4.1372 41.5465 5.2804 2.6950 12.4792 3.3558 22.0880 3.5983 5.7163 37.0434 1.7651 15.9272 1.6886 0.7569 1.6411 2.4769 2.3192 11.2591 139.2518 5.7494 7.6152 10.2492 11.6287 139.5451 31.4109 45.9600 4.8315 42.2544 42.6056 52.0069 54.2100 57.7691 41.9058 32.6381 43.3786 42.1874 8.9983 10.0501 97.0110 9.0641 139.4665 26.6979 113.7955 55.0218 41.0990 38.9018 54.0142 30.2414 10.7285 10.2133 17.4423 2.7416 0.3190 110.9475 -0.01 0.14 0.02 0.03 -0.05 -0.13 -0.03 -0.01 -0.03 0.04 0.04 -0.01 0.01 0.01 0.08 -0.07 -0.06 0.10 0.02 0.02 -0.02 0.12 0.11 0.01 0.02 0.03 -0.09 -0.07 -0.07 0.20 -0.08 -0.06 0.04 -0.13 -0.10 0.07 0.03 0.02 0.04 -0.01 0.00 -0.08 0.01 0.01 0.03 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