Gaussian 16 GINC-ENVY SGERVASONI NEW-compound opt 6-31G** ES64L-G16RevA.03 26-Nov-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 44 44 (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 415.16329999999977 -1 1 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;9;10;4;5;6;7;8;3;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0Cl0S0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.326,-2.924,-2.148;-3.319,-3.992,.906;1.264,-.554,1.177;2.47,1.93,-2.229;5.609,-1.372,-.182;4.825,-.055,1.506;-1.128,3.211,1.13;-3.585,2.573,.286;2.989,.886,-.178;-.086,1.734,-.328;2.056,1.081,.933;2.299,-1.405,-.115;3.465,-.45,-.453;1.297,2.07,.034;2.333,1.707,-1.048;2.749,-2.768,.421;1.404,-1.626,-1.346;4.681,-.583,.413;-1.195,2.344,.261;-2.518,1.84,-.298;-2.722,.371,-.012;-2.908,-.507,-1.067;-2.717,-.071,1.301;-4.844,2.175,-.242;-3.095,-1.863,-.803;-2.905,-1.428,1.566;-3.093,-2.324,.514;2.522,1.515,1.822;3.755,-.507,-1.509;1.398,3.117,.347;1.894,-3.427,.611;3.394,-3.276,-.306;3.309,-2.683,1.359;1.963,-2.142,-2.136;.534,-2.249,-1.108;1.036,-.69,-1.776;-.259,1.04,-1.051;-2.502,2.042,-1.378;-2.908,-.142,-2.092;-2.574,.617,2.13;-5.58,2.927,.059;-5.174,1.219,.174;-4.829,2.14,-1.336;-2.9,-1.769,2.598; g16 /usr/local/g16/l1.exe "/home/sgervasoni/clometocillin_-1/geom/Gau-1520640.inp" -scrdir="/home/sgervasoni/clometocillin_-1/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 1 2 3 3 4 5 6 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 16 16 16 17 17 17 19 20 20 21 21 22 22 23 23 24 24 24 25 26 26 25 27 11 12 15 18 18 19 20 24 11 13 15 14 19 37 14 28 13 16 17 18 29 15 30 31 32 33 34 35 36 20 21 38 22 23 25 39 26 40 41 42 43 27 27 44 1.7286 1.7283 1.833 1.8614 1.2097 1.3556 1.2224 1.2294 1.4202 1.4221 1.4638 1.4447 1.3643 1.4685 1.396 1.017 1.537 1.0935 1.5446 1.5322 1.5379 1.4988 1.0966 1.5414 1.0974 1.0961 1.0966 1.0958 1.0967 1.0962 1.0938 1.5221 1.5104 1.0988 1.3851 1.3854 1.3941 1.088 1.3954 1.0868 1.0944 1.0936 1.0947 1.3954 1.3946 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 20 11 11 13 14 14 19 3 3 3 9 9 14 3 3 3 13 13 16 9 9 9 12 12 18 10 10 10 11 11 15 4 4 9 12 12 12 31 31 32 12 12 12 34 34 35 5 5 6 7 7 10 8 8 8 19 19 21 20 20 22 21 21 25 21 21 26 8 8 8 41 41 42 1 1 22 23 23 27 2 2 25 3 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 12 24 13 15 15 19 37 37 9 14 28 14 28 28 13 16 17 16 17 17 12 18 29 18 29 29 11 15 30 15 30 30 9 14 14 31 32 33 32 33 33 34 35 36 35 36 36 6 13 13 10 20 20 19 21 38 21 38 38 22 23 23 25 39 39 26 40 40 41 42 43 42 43 43 22 27 27 27 44 44 25 26 26 94.31 111.5945 118.5329 95.5869 126.4094 122.9662 119.4439 117.5799 104.9273 116.004 115.4615 87.509 113.4697 115.5031 106.796 109.0988 107.3192 113.8819 110.6708 108.8504 106.3432 103.851 108.5731 115.541 112.2238 109.7094 117.5167 113.9574 112.0402 85.8217 113.6792 111.2866 132.7712 135.8943 90.9891 111.4929 110.6657 112.3683 107.1695 107.2719 107.6283 110.3377 111.7001 112.7983 107.0686 106.9127 107.7381 124.2788 110.698 125.0231 124.2704 122.7169 113.0072 109.3366 108.823 108.6768 111.709 106.7041 111.522 119.368 119.2918 121.3401 119.3638 120.3243 120.3118 119.3257 121.4296 119.2442 107.5151 111.7519 111.5851 107.0447 107.821 110.8768 117.879 122.1268 119.9941 119.9818 119.0007 121.0174 122.1914 117.8142 119.9944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 11 11 11 24 24 24 20 20 20 13 13 13 15 15 15 11 11 11 15 15 15 11 11 13 13 19 19 19 37 37 37 14 14 37 37 3 3 3 9 9 9 28 28 28 3 3 3 16 16 16 17 17 17 3 3 3 13 13 13 17 17 17 3 3 3 13 13 13 16 16 16 9 9 12 12 29 29 10 10 11 11 30 30 7 7 7 10 10 10 8 8 19 19 38 38 20 20 23 23 20 20 22 22 21 21 39 39 21 21 40 40 1 1 22 22 23 23 44 44 3 3 3 3 3 3 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 11 11 11 12 12 12 20 20 20 24 24 24 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 14 14 14 14 14 14 19 19 19 19 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 15 15 15 15 15 15 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 9 14 28 13 16 17 19 21 38 41 42 43 3 14 28 3 14 28 12 18 29 12 18 29 4 14 4 14 11 15 30 11 15 30 7 20 7 20 10 15 30 10 15 30 10 15 30 9 18 29 9 18 29 9 18 29 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 5 6 5 6 5 6 4 9 4 9 4 9 8 21 38 8 21 38 22 23 22 23 22 23 25 39 25 39 26 40 26 40 1 27 1 27 27 44 27 44 2 26 2 26 2 25 2 25 3.7406 98.3292 -121.953 13.4402 136.9475 -105.2689 177.7523 -59.987 61.638 -166.5099 76.3061 -48.4768 -23.2074 -139.4759 103.7196 113.8483 -2.4201 -119.2247 33.9577 -88.391 154.9111 -88.636 149.0152 32.3174 -171.4689 2.4114 -39.5178 134.3625 103.6242 -158.2369 -30.7582 -77.5588 20.5801 148.0588 -0.0354 179.1278 -178.873 0.2902 11.6301 -103.2686 145.2975 117.0362 2.1375 -109.2964 -128.0708 117.0305 5.5966 -26.874 87.7477 -145.4532 -147.3665 -32.7448 94.0543 89.6285 -155.7498 -28.9507 63.0077 -177.8093 -57.4633 -177.8001 -58.6171 61.7289 -53.807 65.376 -174.278 -179.068 -60.0941 61.437 64.7537 -176.2724 -54.7412 -61.1229 57.851 179.3821 -147.1151 32.8131 96.8428 -83.229 -31.2153 148.7129 52.9288 -120.6152 171.2523 -2.2917 -74.9376 111.5184 3.1332 -117.3806 120.4965 -176.0449 63.4413 -58.6816 117.5301 -62.5755 -121.6565 58.2379 -2.3446 177.5497 179.9391 -0.0501 0.047 -179.9422 -179.9813 0.2831 -0.0891 -179.8247 179.9067 -0.0275 -0.1042 179.9617 0.1117 179.9932 179.8531 -0.2654 0.0855 -179.8799 -179.9832 0.0513 179.9394 -0.0937 0.0603 -179.9727 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 44 1.00e+00 60 F Berny optimization. local minimum Step number 48 out of a maximum of 261 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00207 0.00275 0.00301 0.00379 0.00512 0.00521 0.00623 0.00755 0.00828 0.01229 0.01521 0.01576 0.01615 0.01902 0.02072 0.02155 0.02157 0.02167 0.02189 0.02217 0.02232 0.02243 0.03242 0.03749 0.03827 0.04170 0.04285 0.04745 0.05092 0.05398 0.05486 0.05596 0.05701 0.05814 0.06252 0.06377 0.06796 0.07114 0.07384 0.07578 0.07978 0.08326 0.08557 0.09252 0.09993 0.10363 0.10566 0.12469 0.14743 0.14918 0.15575 0.15893 0.15912 0.15942 0.15962 0.16002 0.16012 0.16032 0.16040 0.16114 0.16162 0.16466 0.17168 0.18403 0.18428 0.19766 0.20978 0.21525 0.21980 0.22371 0.22866 0.23088 0.23610 0.24625 0.24727 0.24878 0.24974 0.25073 0.25297 0.25551 0.26234 0.27352 0.28369 0.28571 0.28979 0.30001 0.30281 0.30875 0.32137 0.32653 0.32663 0.33733 0.33867 0.34040 0.34067 0.34106 0.34146 0.34167 0.34268 0.34290 0.34334 0.34391 0.34512 0.34552 0.34930 0.35144 0.35188 0.35908 0.37991 0.38342 0.41941 0.42548 0.42799 0.43271 0.44815 0.46190 0.46405 0.46840 0.47288 0.47928 0.48056 0.69738 0.80677 0.90641 0.99208 -6.67969108e-13 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 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 3.31234 3.31021 3.49856 3.58821 2.29440 2.37336 2.37750 2.31875 2.67567 2.69244 2.75911 2.75547 2.61178 2.70806 2.57019 1.91339 2.95587 2.05523 2.98424 2.89666 2.90474 2.95569 2.06506 2.95040 2.06320 2.06792 2.06724 2.06224 2.07230 2.06734 2.06520 2.91706 2.88090 2.07904 2.63694 2.64626 2.63839 2.05026 2.62763 2.04776 2.06253 2.07298 2.07621 2.64436 2.64090 2.04862 1.64160 1.97784 2.04247 1.65105 2.27958 2.14240 2.04506 2.09420 1.82943 2.06939 1.91560 1.54436 2.00930 2.05492 1.83421 1.89276 1.90604 1.97922 1.92787 1.92054 1.84253 1.94728 1.89140 1.98422 1.89589 1.89965 2.06980 2.05666 1.88920 1.46438 1.98189 1.97664 2.31385 2.37272 1.59626 1.93030 1.91056 1.94405 1.89116 1.89687 1.88968 1.91218 1.93806 1.95390 1.88435 1.88472 1.88852 2.24727 2.00659 2.02903 2.16124 2.12465 1.99690 1.84592 1.96818 1.92372 1.91039 1.91365 1.90108 2.10737 2.09284 2.08286 2.10237 2.10407 2.07674 2.10163 2.08491 2.09664 1.85966 1.95327 1.94212 1.90403 1.90506 1.89872 2.06985 2.12004 2.09327 2.09742 2.10521 2.08055 2.12061 2.07376 2.08881 0.14721 1.83117 -2.01999 0.21579 2.33766 -1.85261 2.92746 -1.26841 0.86030 -3.11574 1.08759 -1.04087 -0.54771 -2.62810 1.55855 1.90834 -0.17205 -2.26858 0.72778 -1.43573 2.75628 -1.43244 2.68723 0.59606 -2.94342 0.17237 -0.63920 2.47659 2.46879 -2.09200 0.17872 -0.61324 1.10915 -2.90331 0.06556 -3.04615 -3.13721 0.03426 0.36874 -1.69887 2.61662 2.22013 0.15251 -1.81519 -2.00753 2.20805 0.24035 -0.52052 1.61954 -2.54596 -2.58494 -0.44489 1.67280 1.53312 -2.61001 -0.49232 1.13331 -3.06737 -0.97814 -3.11964 -1.03714 1.05210 -0.95053 1.13197 -3.06198 -3.07318 -0.99326 1.11964 1.20105 -3.00221 -0.88931 -0.99745 1.08247 -3.08781 -2.60269 0.56309 1.59920 -1.51821 -0.51640 2.64939 0.87266 -2.24161 2.95308 -0.16119 -1.35703 1.81189 0.76249 -1.36245 2.83634 -2.40829 1.74996 -0.33444 2.37602 -0.78204 -1.85753 1.26760 0.23459 -2.92347 3.12083 -0.02434 -0.00440 3.13362 -3.12514 0.01557 0.00022 3.14093 3.13883 0.00500 0.00076 -3.13307 0.00335 -3.14066 -3.13735 0.00183 0.00338 -3.13500 3.13698 -0.00140 -3.14122 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2.04862 1.64160 1.97784 2.04247 1.65105 2.27958 2.14240 2.04506 2.09420 1.82943 2.06939 1.91560 1.54436 2.00930 2.05492 1.83421 1.89276 1.90604 1.97922 1.92787 1.92054 1.84253 1.94728 1.89140 1.98422 1.89589 1.89965 2.06980 2.05666 1.88920 1.46438 1.98189 1.97664 2.31385 2.37272 1.59626 1.93030 1.91056 1.94405 1.89116 1.89687 1.88968 1.91218 1.93806 1.95390 1.88435 1.88472 1.88852 2.24727 2.00659 2.02903 2.16124 2.12465 1.99690 1.84592 1.96818 1.92372 1.91039 1.91365 1.90108 2.10738 2.09284 2.08286 2.10237 2.10407 2.07674 2.10163 2.08491 2.09664 1.85966 1.95327 1.94212 1.90403 1.90506 1.89872 2.06985 2.12004 2.09327 2.09742 2.10521 2.08055 2.12061 2.07376 2.08881 0.14722 1.83117 -2.01999 0.21579 2.33766 -1.85261 2.92747 -1.26841 0.86030 -3.11574 1.08759 -1.04087 -0.54771 -2.62810 1.55855 1.90834 -0.17205 -2.26858 0.72778 -1.43573 2.75628 -1.43244 2.68723 0.59606 -2.94342 0.17237 -0.63920 2.47659 2.46879 -2.09200 0.17872 -0.61324 1.10915 -2.90331 0.06556 -3.04615 -3.13721 0.03426 0.36874 -1.69887 2.61662 2.22013 0.15252 -1.81518 -2.00753 2.20805 0.24035 -0.52052 1.61954 -2.54596 -2.58495 -0.44489 1.67280 1.53312 -2.61001 -0.49232 1.13331 -3.06737 -0.97814 -3.11964 -1.03714 1.05210 -0.95053 1.13197 -3.06198 -3.07318 -0.99326 1.11964 1.20106 -3.00221 -0.88931 -0.99745 1.08247 -3.08781 -2.60270 0.56309 1.59919 -1.51821 -0.51640 2.64939 0.87266 -2.24161 2.95308 -0.16119 -1.35703 1.81189 0.76248 -1.36245 2.83633 -2.40830 1.74995 -0.33445 2.37601 -0.78204 -1.85754 1.26759 0.23458 -2.92347 3.12083 -0.02434 -0.00440 3.13362 -3.12514 0.01556 0.00022 3.14093 3.13883 0.00500 0.00076 -3.13307 0.00335 -3.14066 -3.13735 0.00183 0.00338 -3.13500 3.13698 -0.00140 -3.14122 -0.00275 0.00275 3.14122 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000046 0.000010 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.280837e-12 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 3 4 5 6 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 16 16 16 17 17 17 19 20 20 21 21 22 22 23 23 24 24 24 25 26 26 25 27 11 12 15 18 18 19 20 24 11 13 15 14 19 37 14 28 13 16 17 18 29 15 30 31 32 33 34 35 36 20 21 38 22 23 25 39 26 40 41 42 43 27 27 44 1.7528 1.7517 1.8514 1.8988 1.2141 1.2559 1.2581 1.227 1.4159 1.4248 1.4601 1.4581 1.3821 1.433 1.3601 1.0125 1.5642 1.0876 1.5792 1.5328 1.5371 1.5641 1.0928 1.5613 1.0918 1.0943 1.0939 1.0913 1.0966 1.094 1.0929 1.5436 1.5245 1.1002 1.3954 1.4003 1.3962 1.085 1.3905 1.0836 1.0914 1.097 1.0987 1.3993 1.3975 1.0841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 20 11 11 13 14 14 19 3 3 3 9 9 14 3 3 3 13 13 16 9 9 9 12 12 18 10 10 10 11 11 15 4 4 9 12 12 12 31 31 32 12 12 12 34 34 35 5 5 6 7 7 10 8 8 8 19 19 21 20 20 22 21 21 25 21 21 26 8 8 8 41 41 42 1 1 22 23 23 27 2 2 25 3 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 12 24 13 15 15 19 37 37 9 14 28 14 28 28 13 16 17 16 17 17 12 18 29 18 29 29 11 15 30 15 30 30 9 14 14 31 32 33 32 33 33 34 35 36 35 36 36 6 13 13 10 20 20 19 21 38 21 38 38 22 23 23 25 39 39 26 40 40 41 42 43 42 43 43 22 27 27 27 44 44 25 26 26 94.0569 113.3218 117.0249 94.5982 130.6102 122.7504 117.1732 119.9885 104.8187 118.5676 109.7555 88.4854 115.1244 117.7383 105.0927 108.4474 109.2078 113.4011 110.4589 110.0387 105.5694 111.5711 108.3692 113.6876 108.6266 108.842 118.5909 117.8377 108.2433 83.903 113.5537 113.2533 132.5737 135.9469 91.4592 110.598 109.4673 111.386 108.3555 108.6828 108.2705 109.5597 111.0429 111.9505 107.9655 107.9864 108.2042 128.7589 114.9689 116.2547 123.8302 121.7334 114.4137 105.7637 112.7683 110.2208 109.4574 109.644 108.9241 120.7437 119.9108 119.3389 120.4572 120.5541 118.9884 120.4145 119.4566 120.1288 106.5505 111.9142 111.2752 109.0928 109.1517 108.7888 118.5939 121.4692 119.9353 120.1733 120.6197 119.2068 121.5021 118.8177 119.68 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 11 11 11 24 24 24 20 20 20 13 13 13 15 15 15 11 11 11 15 15 15 11 11 13 13 19 19 19 37 37 37 14 14 37 37 3 3 3 9 9 9 28 28 28 3 3 3 16 16 16 17 17 17 3 3 3 13 13 13 17 17 17 3 3 3 13 13 13 16 16 16 9 9 12 12 29 29 10 10 11 11 30 30 7 7 7 10 10 10 8 8 19 19 38 38 20 20 23 23 20 20 22 22 21 21 39 39 21 21 40 40 1 1 22 22 23 23 44 3 3 3 3 3 3 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 11 11 11 12 12 12 20 20 20 24 24 24 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 14 14 14 14 14 14 19 19 19 19 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 15 15 15 15 15 15 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 9 14 28 13 16 17 19 21 38 41 42 43 3 14 28 3 14 28 12 18 29 12 18 29 4 14 4 14 11 15 30 11 15 30 7 20 7 20 10 15 30 10 15 30 10 15 30 9 18 29 9 18 29 9 18 29 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 5 6 5 6 5 6 4 9 4 9 4 9 8 21 38 8 21 38 22 23 22 23 22 23 25 39 25 39 26 40 26 40 1 27 1 27 27 44 27 44 2 26 2 26 2 25 2 8.4348 104.9184 -115.7368 12.3639 133.9378 -106.1465 167.7313 -72.6746 49.2917 -178.5186 62.3141 -59.6374 -31.3813 -150.5791 89.2984 109.3401 -9.8577 -129.9802 41.699 -82.2613 157.9234 -82.0729 153.9669 34.1516 -168.6458 9.8759 -36.6234 141.8983 141.4513 -119.8628 10.24 -35.1362 63.5497 -166.3475 3.7561 -174.5316 -179.7491 1.9631 21.1274 -97.3381 149.921 127.2039 8.7384 -104.0025 -115.0228 126.5118 13.7709 -29.8238 92.7926 -145.8727 -148.1064 -25.4901 95.8446 87.8412 -149.5425 -28.2078 64.9338 -175.7476 -56.0431 -178.7423 -59.4236 60.2808 -54.4615 64.8571 -175.4384 -176.0803 -56.9097 64.1506 68.8153 -172.014 -50.9537 -57.1497 62.0209 -176.9187 -149.1233 32.2628 91.6271 -86.9868 -29.5873 151.7988 49.9995 -128.4349 169.199 -9.2353 -77.7522 103.8134 43.6876 -78.0624 162.5104 -137.9848 100.2652 -19.162 136.1356 -44.8075 -106.4288 72.628 13.4409 -167.5022 178.8101 -1.3948 -0.2521 179.543 -179.0574 0.8918 0.0128 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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 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 0 415.16329999999977 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0.32583 0.33351 0.34707 0.36104 0.36560 0.36941 0.37494 0.39566 0.39922 0.40184 0.41106 0.41243 0.41554 0.44143 0.44713 0.45534 0.45862 0.46123 0.48446 0.49066 0.49928 0.50457 0.50997 0.51890 0.52365 0.52612 0.53250 0.54305 0.54591 0.54691 0.55181 0.55690 0.56421 0.57979 0.58569 0.59417 0.59607 0.59800 0.59978 0.61777 0.62129 0.62667 0.63206 0.63764 0.64414 0.65848 0.66345 0.67408 0.68293 0.69243 0.69334 0.69838 0.70208 0.71666 0.71962 0.73490 0.74439 0.75288 0.76298 0.76598 0.77949 0.78875 0.79071 0.79455 0.80065 0.80172 0.80683 0.81313 0.82790 0.83042 0.83715 0.84125 0.84467 0.85100 0.85512 0.85733 0.85826 0.86167 0.86533 0.86836 0.87091 0.87569 0.88279 0.88551 0.89801 0.90007 0.90544 0.90981 0.91312 0.91626 0.92587 0.93324 0.93973 0.94924 0.95566 0.96021 0.96329 0.97562 0.98366 0.98965 0.99433 1.00338 1.01364 1.01449 1.02551 1.02909 1.04071 1.04628 1.06002 1.06456 1.07912 1.08392 1.10064 1.11127 1.11545 1.12259 1.13044 1.14024 1.15019 1.15828 1.16309 1.17487 1.19833 1.20694 1.21170 1.22690 1.24303 1.26053 1.28040 1.28959 1.29763 1.30849 1.32505 1.33813 1.35238 1.35635 1.38344 1.39477 1.39671 1.41018 1.41367 1.42379 1.44699 1.45512 1.46674 1.46810 1.47457 1.49496 1.50005 1.51544 1.52942 1.54974 1.55818 1.56577 1.58826 1.61293 1.61629 1.62745 1.63413 1.64700 1.68331 1.70044 1.71500 1.72117 1.72808 1.73941 1.75057 1.75371 1.78943 1.79584 1.80106 1.81186 1.81795 1.82413 1.82958 1.83609 1.84662 1.85338 1.86012 1.86925 1.87118 1.88816 1.89165 1.90284 1.90437 1.90711 1.91579 1.91783 1.92897 1.93805 1.94495 1.95340 1.95697 1.96645 1.97324 1.98663 1.99188 1.99447 1.99784 2.01501 2.01832 2.02451 2.03160 2.03859 2.04570 2.05367 2.05509 2.06630 2.07918 2.08598 2.09658 2.10172 2.11377 2.12019 2.12171 2.13224 2.13568 2.14392 2.14868 2.15784 2.16876 2.17435 2.18764 2.20529 2.23371 2.24496 2.24796 2.25670 2.26125 2.27415 2.28058 2.28846 2.32060 2.33217 2.37038 2.38581 2.40376 2.41227 2.42666 2.43167 2.45183 2.45990 2.46822 2.47451 2.48446 2.49846 2.50627 2.51355 2.52355 2.52514 2.54099 2.55112 2.56294 2.57457 2.58066 2.58505 2.59886 2.60389 2.60946 2.62308 2.63133 2.64674 2.65869 2.66338 2.67151 2.68095 2.69824 2.71519 2.72784 2.73816 2.74639 2.74966 2.75445 2.76477 2.77373 2.77554 2.79632 2.80278 2.83174 2.84345 2.85921 2.86312 2.86779 2.88835 2.89244 2.89974 2.91641 2.92088 2.92711 2.94704 2.98219 2.98590 3.00454 3.02561 3.04807 3.06966 3.08303 3.13314 3.16339 3.17695 3.18961 3.20320 3.21924 3.24367 3.24711 3.28019 3.33599 3.35818 3.41281 3.41418 3.42977 3.43159 3.43823 3.44882 3.46760 3.47955 3.50573 3.54725 3.71575 3.93708 3.96351 3.97198 4.00918 4.08808 4.11560 4.17647 4.18570 4.22701 4.23433 4.26688 4.28217 4.31426 4.37663 4.38720 4.42318 4.44863 4.46632 4.47206 4.50358 4.54912 4.58658 4.66746 4.72842 4.78902 4.80728 4.91310 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 Cl Cl S O O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.002258 -0.002143 0.010730 -0.532020 -0.660414 -0.647875 -0.550692 -0.500853 -0.410609 -0.510815 -0.051411 -0.116941 -0.006512 -0.042637 0.579956 -0.301144 -0.301785 0.537476 0.595113 0.055694 0.088281 -0.095379 -0.094078 -0.081842 -0.096159 -0.074918 -0.090778 0.156022 0.115693 0.163686 0.109657 0.120127 0.121109 0.117452 0.115891 0.114101 0.297165 0.115830 0.136950 0.126520 0.129317 0.113202 0.113088 0.138201 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -21.8591 0.4463 -7.6884 23.1761 -308.5192 -212.2283 -181.7636 4.3133 -12.2239 11.0683 -74.3489 21.9421 52.4068 4.3133 -12.2239 11.0683 -493.2617 163.5689 -231.8557 89.3659 247.8353 -220.4028 43.3947 82.7411 -95.6477 31.8825 -20110.1987 -3989.1925 -2380.7342 -192.0040 935.1794 -531.2124 462.7143 1298.0770 466.7205 -3489.8695 -3044.2329 -1063.3058 385.3073 550.6252 -196.8046 0 -2462.4154461 5.511E-9 4.053E-6 -55.276557,16.3134094,38.9631476,3.2068339,-9.0881479,8.2289893 C01 [X(C17H17Cl2N2O5S1)] -9.5471746 -0.5202339 -2.2731729 0.000002967 -0.000001163 0.000010799 0.000002064 0.000005047 0.000007391 0.000001190 0.000001442 0.000004496 -0.000002188 -0.000000299 -0.000007811 0.000000615 0.000005979 0.000002339 0.000000805 0.000009557 0.000002800 -0.000002096 0.000003056 -0.000007610 -0.000001941 -0.000004376 -0.000007229 -0.000000440 0.000003895 -0.000001980 -0.000000885 0.000000340 -0.000003048 0.000000073 0.000004919 0.000000099 0.000001062 -0.000000217 0.000003562 -0.000000071 0.000002557 0.000000139 -0.000001002 0.000003339 -0.000003682 -0.000001486 0.000002044 -0.000005301 0.000002082 -0.000000207 0.000007412 0.000000506 -0.000004808 0.000001970 0.000000627 0.000006442 0.000001932 -0.000001295 0.000000552 -0.000004886 -0.000001203 -0.000002642 -0.000003809 -0.000000222 -0.000000982 -0.000000875 0.000000842 -0.000001774 0.000003168 -0.000000620 0.000001793 -0.000002367 -0.000001908 -0.000007957 -0.000006699 0.000001616 0.000000076 0.000005713 0.000000057 0.000003552 0.000000230 0.000001186 0.000002747 0.000004276 0.000000316 0.000008009 0.000001019 -0.000000443 0.000000913 -0.000001671 -0.000001438 0.000005926 -0.000005333 0.000002624 -0.000002318 0.000009586 0.000001880 -0.000000949 0.000006872 0.000002417 0.000002932 0.000008705 0.000000427 -0.000005935 0.000001602 0.000001093 -0.000006832 0.000004087 -0.000000268 -0.000005018 -0.000000877 -0.000000254 -0.000001839 -0.000001015 -0.000000583 -0.000005331 -0.000002180 0.000001167 -0.000003856 0.000004358 -0.000001501 0.000002472 -0.000005491 -0.000002680 -0.000008833 -0.000009601 -0.000001314 -0.000007470 -0.000004674 -0.000001559 -0.000010449 -0.000005505 -0.000000222 0.000005666 -0.000000911 415.16329999999977 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;9;10;4;5;6;7;8;3;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0Cl0S0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.2412,-3.6787,.6544;-5.8634,-2.5212,3.1959;1.6808,-1.5782,-.0979;2.4303,2.5978,-.8623;6.251,-.8655,.1646;4.6874,-1.0096,1.7996;-1.4051,2.5027,1.3008;-3.3232,2.4073,-.655;3.0266,.6419,.3517;-.2335,.9809,.0659;1.9279,-.09,.9753;3.2372,-1.2548,-1.1364;4.0363,-.146,-.3453;1.0174,1.1602,.7418;2.2297,1.6795,-.0938;4.0062,-2.5728,-1.2812;2.8218,-.7325,-2.5211;5.0994,-.7242,.6456;-1.3644,1.6471,.4223;-2.6304,1.2117,-.3463;-3.4495,.2622,.5206;-3.4893,-1.1042,.2408;-4.1563,.7577,1.6233;-4.3728,2.223,-1.6007;-4.2215,-1.972,1.0534;-4.8909,-.1019,2.4326;-4.9263,-1.4708,2.1534;2.1052,-.4025,2.0019;4.5413,.5016,-1.0662;.8363,1.7432,1.6469;3.4213,-3.2989,-1.854;4.945,-2.3907,-1.8125;4.2426,-3.0047,-.3073;3.712,-.6102,-3.1496;2.1499,-1.4364,-3.0211;2.3174,.2349,-2.4584;-.2656,.2874,-.6711;-2.3407,.6905,-1.2709;-2.9551,-1.5082,-.6127;-4.1261,1.8184,1.8428;-4.8096,3.2077,-1.7763;-5.1504,1.5477,-1.2228;-3.9888,1.8246,-2.5499;-5.44,.2782,3.2866; 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 0 415.16329999999977 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;9;10;4;5;6;7;8;3;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0Cl0S0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.2412,-3.6787,.6543;-5.8634,-2.5212,3.1959;1.6808,-1.5782,-.0979;2.4303,2.5978,-.8623;6.251,-.8655,.1646;4.6874,-1.0096,1.7996;-1.4051,2.5027,1.3008;-3.3232,2.4073,-.655;3.0266,.6419,.3517;-.2335,.9809,.0659;1.9279,-.09,.9753;3.2372,-1.2548,-1.1364;4.0363,-.146,-.3453;1.0174,1.1602,.7418;2.2297,1.6795,-.0938;4.0062,-2.5728,-1.2812;2.8218,-.7325,-2.5211;5.0994,-.7242,.6456;-1.3644,1.6471,.4223;-2.6304,1.2117,-.3463;-3.4495,.2622,.5206;-3.4893,-1.1042,.2408;-4.1563,.7577,1.6233;-4.3728,2.223,-1.6007;-4.2215,-1.972,1.0534;-4.8909,-.1019,2.4326;-4.9263,-1.4708,2.1534;2.1052,-.4025,2.0019;4.5413,.5016,-1.0662;.8363,1.7432,1.6469;3.4213,-3.2989,-1.854;4.945,-2.3907,-1.8125;4.2426,-3.0047,-.3073;3.712,-.6102,-3.1496;2.1499,-1.4364,-3.0211;2.3174,.2349,-2.4584;-.2656,.2874,-.6711;-2.3407,.6905,-1.2709;-2.9551,-1.5082,-.6127;-4.1261,1.8184,1.8428;-4.8096,3.2077,-1.7763;-5.1504,1.5477,-1.2228;-3.9888,1.8246,-2.5499;-5.44,.2782,3.2866; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = -1 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 1 2 3 3 4 5 6 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 16 16 16 17 17 17 19 20 20 21 21 22 22 23 23 24 24 24 25 26 26 25 27 11 12 15 18 18 19 20 24 11 13 15 14 19 37 14 28 13 16 17 18 29 15 30 31 32 33 34 35 36 20 21 38 22 23 25 39 26 40 41 42 43 27 27 44 1.7528 1.7517 1.8514 1.8988 1.2141 1.2559 1.2581 1.227 1.4159 1.4248 1.4601 1.4581 1.3821 1.433 1.3601 1.0125 1.5642 1.0876 1.5792 1.5328 1.5371 1.5641 1.0928 1.5613 1.0918 1.0943 1.0939 1.0913 1.0966 1.094 1.0929 1.5436 1.5245 1.1002 1.3954 1.4003 1.3962 1.085 1.3905 1.0836 1.0914 1.097 1.0987 1.3993 1.3975 1.0841 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 20 11 11 13 14 14 19 3 3 3 9 9 14 3 3 3 13 13 16 9 9 9 12 12 18 10 10 10 11 11 15 4 4 9 12 12 12 31 31 32 12 12 12 34 34 35 5 5 6 7 7 10 8 8 8 19 19 21 20 20 22 21 21 25 21 21 26 8 8 8 41 41 42 1 1 22 23 23 27 2 2 25 3 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 12 24 13 15 15 19 37 37 9 14 28 14 28 28 13 16 17 16 17 17 12 18 29 18 29 29 11 15 30 15 30 30 9 14 14 31 32 33 32 33 33 34 35 36 35 36 36 6 13 13 10 20 20 19 21 38 21 38 38 22 23 23 25 39 39 26 40 40 41 42 43 42 43 43 22 27 27 27 44 44 25 26 26 94.0569 113.3218 117.0249 94.5982 130.6102 122.7504 117.1732 119.9885 104.8187 118.5676 109.7555 88.4854 115.1244 117.7383 105.0927 108.4474 109.2078 113.4011 110.4589 110.0387 105.5694 111.5711 108.3692 113.6876 108.6266 108.842 118.5909 117.8377 108.2433 83.903 113.5537 113.2533 132.5737 135.9469 91.4592 110.598 109.4673 111.386 108.3555 108.6828 108.2705 109.5597 111.0429 111.9505 107.9655 107.9864 108.2042 128.7589 114.9689 116.2547 123.8302 121.7334 114.4137 105.7637 112.7683 110.2208 109.4574 109.644 108.9241 120.7437 119.9108 119.3389 120.4572 120.5541 118.9884 120.4145 119.4566 120.1288 106.5505 111.9142 111.2752 109.0928 109.1517 108.7888 118.5939 121.4692 119.9353 120.1733 120.6197 119.2068 121.5021 118.8177 119.68 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 12 12 11 11 11 24 24 24 20 20 20 13 13 13 15 15 15 11 11 11 15 15 15 11 11 13 13 19 19 19 37 37 37 14 14 37 37 3 3 3 9 9 9 28 28 28 3 3 3 16 16 16 17 17 17 3 3 3 13 13 13 17 17 17 3 3 3 13 13 13 16 16 16 9 9 12 12 29 29 10 10 11 11 30 30 7 7 7 10 10 10 8 8 19 19 38 38 20 20 23 23 20 20 22 22 21 21 39 39 21 21 40 40 1 1 22 22 23 23 44 44 3 3 3 3 3 3 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 11 11 11 12 12 12 20 20 20 24 24 24 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 14 14 14 14 14 14 19 19 19 19 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 15 15 15 15 15 15 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 9 14 28 13 16 17 19 21 38 41 42 43 3 14 28 3 14 28 12 18 29 12 18 29 4 14 4 14 11 15 30 11 15 30 7 20 7 20 10 15 30 10 15 30 10 15 30 9 18 29 9 18 29 9 18 29 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 5 6 5 6 5 6 4 9 4 9 4 9 8 21 38 8 21 38 22 23 22 23 22 23 25 39 25 39 26 40 26 40 1 27 1 27 27 44 27 44 2 26 2 26 2 25 2 25 8.4348 104.9184 -115.7368 12.3639 133.9378 -106.1465 167.7313 -72.6746 49.2917 -178.5186 62.3141 -59.6374 -31.3813 -150.5791 89.2984 109.3401 -9.8577 -129.9802 41.699 -82.2613 157.9234 -82.0729 153.9669 34.1516 -168.6458 9.8759 -36.6234 141.8983 141.4513 -119.8628 10.24 -35.1362 63.5497 -166.3475 3.7561 -174.5316 -179.7491 1.9631 21.1274 -97.3381 149.921 127.2039 8.7384 -104.0025 -115.0228 126.5118 13.7709 -29.8238 92.7926 -145.8727 -148.1064 -25.4901 95.8446 87.8412 -149.5425 -28.2078 64.9338 -175.7476 -56.0431 -178.7423 -59.4236 60.2808 -54.4615 64.8571 -175.4384 -176.0803 -56.9097 64.1506 68.8153 -172.014 -50.9537 -57.1497 62.0209 -176.9187 -149.1233 32.2628 91.6271 -86.9868 -29.5873 151.7988 49.9995 -128.4349 169.199 -9.2353 -77.7522 103.8134 43.6876 -78.0624 162.5104 -137.9848 100.2652 -19.162 136.1356 -44.8075 -106.4288 72.628 13.4409 -167.5022 178.8101 -1.3948 -0.2521 179.543 -179.0574 0.8918 0.0128 179.9619 179.8416 0.2865 0.0433 -179.5118 0.1919 -179.9465 -179.757 0.1047 0.1937 -179.6224 179.7357 -0.0804 -179.9786 -0.1575 0.1578 179.9788 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00116 0.00200 0.00281 0.00331 0.00367 0.00432 0.00481 0.00502 0.00705 0.00715 0.00874 0.01353 0.01401 0.01614 0.01728 0.01745 0.01789 0.02021 0.02246 0.02440 0.02549 0.02713 0.02801 0.03133 0.03524 0.03585 0.03825 0.04022 0.04241 0.04529 0.04549 0.04619 0.04663 0.04755 0.05023 0.05607 0.05892 0.06021 0.06243 0.06479 0.07444 0.07744 0.07791 0.07855 0.08200 0.08741 0.08786 0.09505 0.10243 0.11175 0.11943 0.12185 0.12386 0.12405 0.12555 0.12707 0.13222 0.13660 0.14130 0.14664 0.14775 0.15453 0.15876 0.16160 0.16583 0.16830 0.17116 0.17283 0.17548 0.18307 0.18425 0.18682 0.18785 0.18847 0.19387 0.19643 0.20086 0.20900 0.22059 0.22427 0.22726 0.23275 0.23500 0.23602 0.24049 0.25645 0.26821 0.27431 0.27475 0.28829 0.29619 0.30745 0.31671 0.32335 0.32617 0.32630 0.33217 0.33430 0.33738 0.33896 0.33957 0.34167 0.34305 0.34490 0.34546 0.34715 0.34759 0.35059 0.35624 0.36457 0.36629 0.36850 0.37099 0.37893 0.40935 0.42350 0.43430 0.46174 0.46486 0.46899 0.47842 0.50953 0.58454 0.75829 0.81440 0.84100 Angle between quadratic step and forces= 76.53 degrees. 1 2 0.00000343 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 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 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 3.31234 3.31021 3.49856 3.58821 2.29440 2.37336 2.37750 2.31875 2.67567 2.69244 2.75911 2.75547 2.61178 2.70806 2.57019 1.91339 2.95587 2.05523 2.98424 2.89666 2.90474 2.95569 2.06506 2.95040 2.06320 2.06792 2.06724 2.06224 2.07230 2.06734 2.06520 2.91706 2.88090 2.07904 2.63694 2.64626 2.63839 2.05026 2.62763 2.04776 2.06253 2.07298 2.07621 2.64436 2.64090 2.04862 1.64160 1.97784 2.04247 1.65105 2.27958 2.14240 2.04506 2.09420 1.82943 2.06939 1.91560 1.54436 2.00930 2.05492 1.83421 1.89276 1.90604 1.97922 1.92787 1.92054 1.84253 1.94728 1.89140 1.98422 1.89589 1.89965 2.06980 2.05666 1.88920 1.46438 1.98189 1.97664 2.31385 2.37272 1.59626 1.93030 1.91056 1.94405 1.89116 1.89687 1.88968 1.91218 1.93806 1.95390 1.88435 1.88472 1.88852 2.24727 2.00659 2.02903 2.16124 2.12465 1.99690 1.84592 1.96818 1.92372 1.91039 1.91365 1.90108 2.10737 2.09284 2.08286 2.10237 2.10407 2.07674 2.10163 2.08491 2.09664 1.85966 1.95327 1.94212 1.90403 1.90506 1.89872 2.06985 2.12004 2.09327 2.09742 2.10521 2.08055 2.12061 2.07376 2.08881 0.14721 1.83117 -2.01999 0.21579 2.33766 -1.85261 2.92746 -1.26841 0.86030 -3.11574 1.08759 -1.04087 -0.54771 -2.62810 1.55855 1.90834 -0.17205 -2.26858 0.72778 -1.43573 2.75628 -1.43244 2.68723 0.59606 -2.94342 0.17237 -0.63920 2.47659 2.46879 -2.09200 0.17872 -0.61324 1.10915 -2.90331 0.06556 -3.04615 -3.13721 0.03426 0.36874 -1.69887 2.61662 2.22013 0.15251 -1.81519 -2.00753 2.20805 0.24035 -0.52052 1.61954 -2.54596 -2.58494 -0.44489 1.67280 1.53312 -2.61001 -0.49232 1.13331 -3.06737 -0.97814 -3.11964 -1.03714 1.05210 -0.95053 1.13197 -3.06198 -3.07318 -0.99326 1.11964 1.20105 -3.00221 -0.88931 -0.99745 1.08247 -3.08781 -2.60269 0.56309 1.59920 -1.51821 -0.51640 2.64939 0.87266 -2.24161 2.95308 -0.16119 -1.35703 1.81189 0.76249 -1.36245 2.83634 -2.40829 1.74996 -0.33444 2.37602 -0.78204 -1.85753 1.26760 0.23459 -2.92347 3.12083 -0.02434 -0.00440 3.13362 -3.12514 0.01557 0.00022 3.14093 3.13883 0.00500 0.00076 -3.13307 0.00335 -3.14066 -3.13735 0.00183 0.00338 -3.13500 3.13698 -0.00140 -3.14122 -0.00275 0.00275 3.14122 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 3.31234 3.31021 3.49856 3.58821 2.29440 2.37336 2.37750 2.31875 2.67567 2.69244 2.75911 2.75547 2.61178 2.70806 2.57019 1.91339 2.95587 2.05523 2.98424 2.89666 2.90474 2.95569 2.06506 2.95040 2.06320 2.06792 2.06724 2.06224 2.07230 2.06734 2.06520 2.91706 2.88090 2.07904 2.63694 2.64626 2.63839 2.05026 2.62763 2.04776 2.06253 2.07298 2.07621 2.64436 2.64090 2.04862 1.64160 1.97784 2.04247 1.65105 2.27958 2.14240 2.04506 2.09420 1.82943 2.06939 1.91560 1.54436 2.00930 2.05492 1.83421 1.89276 1.90604 1.97922 1.92787 1.92054 1.84253 1.94728 1.89140 1.98422 1.89589 1.89965 2.06980 2.05666 1.88920 1.46438 1.98189 1.97664 2.31385 2.37272 1.59626 1.93030 1.91056 1.94405 1.89116 1.89687 1.88968 1.91218 1.93806 1.95390 1.88435 1.88472 1.88852 2.24727 2.00659 2.02903 2.16124 2.12465 1.99690 1.84592 1.96818 1.92372 1.91039 1.91365 1.90108 2.10737 2.09284 2.08286 2.10237 2.10407 2.07674 2.10163 2.08491 2.09664 1.85966 1.95327 1.94212 1.90403 1.90506 1.89872 2.06985 2.12004 2.09327 2.09742 2.10521 2.08055 2.12061 2.07376 2.08881 0.14722 1.83117 -2.01999 0.21579 2.33766 -1.85261 2.92747 -1.26841 0.86030 -3.11574 1.08759 -1.04087 -0.54771 -2.62810 1.55855 1.90834 -0.17205 -2.26858 0.72778 -1.43573 2.75628 -1.43244 2.68723 0.59606 -2.94342 0.17237 -0.63920 2.47659 2.46879 -2.09200 0.17872 -0.61324 1.10915 -2.90331 0.06556 -3.04615 -3.13721 0.03427 0.36874 -1.69887 2.61662 2.22013 0.15252 -1.81518 -2.00752 2.20805 0.24035 -0.52052 1.61954 -2.54596 -2.58494 -0.44489 1.67280 1.53312 -2.61001 -0.49232 1.13331 -3.06737 -0.97814 -3.11964 -1.03714 1.05210 -0.95053 1.13197 -3.06198 -3.07318 -0.99326 1.11964 1.20105 -3.00221 -0.88931 -0.99745 1.08247 -3.08781 -2.60269 0.56309 1.59920 -1.51820 -0.51639 2.64939 0.87265 -2.24161 2.95308 -0.16119 -1.35703 1.81189 0.76249 -1.36245 2.83634 -2.40829 1.74995 -0.33444 2.37601 -0.78204 -1.85754 1.26760 0.23459 -2.92347 3.12083 -0.02434 -0.00440 3.13362 -3.12514 0.01557 0.00022 3.14093 3.13883 0.00500 0.00076 -3.13307 0.00335 -3.14066 -3.13735 0.00183 0.00338 -3.13500 3.13698 -0.00140 -3.14122 -0.00275 0.00275 3.14122 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000017 0.000003 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.119099e-12 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 3 4 5 6 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 16 16 16 17 17 17 19 20 20 21 21 22 22 23 23 24 24 24 25 26 26 25 27 11 12 15 18 18 19 20 24 11 13 15 14 19 37 14 28 13 16 17 18 29 15 30 31 32 33 34 35 36 20 21 38 22 23 25 39 26 40 41 42 43 27 27 44 1.7528 1.7517 1.8514 1.8988 1.2141 1.2559 1.2581 1.227 1.4159 1.4248 1.4601 1.4581 1.3821 1.433 1.3601 1.0125 1.5642 1.0876 1.5792 1.5328 1.5371 1.5641 1.0928 1.5613 1.0918 1.0943 1.0939 1.0913 1.0966 1.094 1.0929 1.5436 1.5245 1.1002 1.3954 1.4003 1.3962 1.085 1.3905 1.0836 1.0914 1.097 1.0987 1.3993 1.3975 1.0841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 20 11 11 13 14 14 19 3 3 3 9 9 14 3 3 3 13 13 16 9 9 9 12 12 18 10 10 10 11 11 15 4 4 9 12 12 12 31 31 32 12 12 12 34 34 35 5 5 6 7 7 10 8 8 8 19 19 21 20 20 22 21 21 25 21 21 26 8 8 8 41 41 42 1 1 22 23 23 27 2 2 25 3 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 12 24 13 15 15 19 37 37 9 14 28 14 28 28 13 16 17 16 17 17 12 18 29 18 29 29 11 15 30 15 30 30 9 14 14 31 32 33 32 33 33 34 35 36 35 36 36 6 13 13 10 20 20 19 21 38 21 38 38 22 23 23 25 39 39 26 40 40 41 42 43 42 43 43 22 27 27 27 44 44 25 26 26 94.0569 113.3218 117.0249 94.5982 130.6102 122.7504 117.1732 119.9885 104.8187 118.5676 109.7555 88.4854 115.1244 117.7383 105.0927 108.4474 109.2078 113.4011 110.4589 110.0387 105.5694 111.5711 108.3692 113.6876 108.6266 108.842 118.5909 117.8377 108.2433 83.903 113.5537 113.2533 132.5737 135.9469 91.4592 110.598 109.4673 111.386 108.3555 108.6828 108.2705 109.5597 111.0429 111.9505 107.9655 107.9864 108.2042 128.7589 114.9689 116.2547 123.8302 121.7334 114.4137 105.7637 112.7683 110.2208 109.4574 109.644 108.9241 120.7437 119.9108 119.3389 120.4572 120.5541 118.9884 120.4145 119.4566 120.1288 106.5505 111.9142 111.2752 109.0928 109.1517 108.7888 118.5939 121.4692 119.9353 120.1733 120.6197 119.2068 121.5021 118.8177 119.68 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 11 11 11 24 24 24 20 20 20 13 13 13 15 15 15 11 11 11 15 15 15 11 11 13 13 19 19 19 37 37 37 14 14 37 37 3 3 3 9 9 9 28 28 28 3 3 3 16 16 16 17 17 17 3 3 3 13 13 13 17 17 17 3 3 3 13 13 13 16 16 16 9 9 12 12 29 29 10 10 11 11 30 30 7 7 7 10 10 10 8 8 19 19 38 38 20 20 23 23 20 20 22 22 21 21 39 39 21 21 40 40 1 1 22 22 23 23 44 3 3 3 3 3 3 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 11 11 11 12 12 12 20 20 20 24 24 24 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 14 14 14 14 14 14 19 19 19 19 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 15 15 15 15 15 15 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 9 14 28 13 16 17 19 21 38 41 42 43 3 14 28 3 14 28 12 18 29 12 18 29 4 14 4 14 11 15 30 11 15 30 7 20 7 20 10 15 30 10 15 30 10 15 30 9 18 29 9 18 29 9 18 29 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 5 6 5 6 5 6 4 9 4 9 4 9 8 21 38 8 21 38 22 23 22 23 22 23 25 39 25 39 26 40 26 40 1 27 1 27 27 44 27 44 2 26 2 26 2 25 2 8.4348 104.9184 -115.7368 12.3639 133.9378 -106.1465 167.7313 -72.6746 49.2917 -178.5186 62.3141 -59.6374 -31.3813 -150.5791 89.2984 109.3401 -9.8577 -129.9802 41.699 -82.2613 157.9234 -82.0729 153.9669 34.1516 -168.6458 9.8759 -36.6234 141.8983 141.4513 -119.8628 10.24 -35.1362 63.5497 -166.3475 3.7561 -174.5316 -179.7491 1.9631 21.1274 -97.3381 149.921 127.2039 8.7384 -104.0025 -115.0228 126.5118 13.7709 -29.8238 92.7926 -145.8727 -148.1064 -25.4901 95.8446 87.8412 -149.5425 -28.2078 64.9338 -175.7476 -56.0431 -178.7423 -59.4236 60.2808 -54.4615 64.8571 -175.4384 -176.0803 -56.9097 64.1506 68.8153 -172.014 -50.9537 -57.1497 62.0209 -176.9187 -149.1233 32.2628 91.6271 -86.9868 -29.5873 151.7988 49.9995 -128.4349 169.199 -9.2353 -77.7522 103.8134 43.6876 -78.0624 162.5104 -137.9848 100.2652 -19.162 136.1356 -44.8075 -106.4288 72.628 13.4409 -167.5022 178.8101 -1.3948 -0.2521 179.543 -179.0574 0.8918 0.0128 179.9619 179.8416 0.2865 0.0433 -179.5118 0.1919 -179.9465 -179.757 0.1047 0.1937 -179.6224 179.7357 -0.0804 -179.9786 -0.1575 0.1578 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-31G(d,p) (6D, 7F) 44 44 44 1.00e+00 60 F 0.000000 3.229688 0.000000 6.328414 8.285786 0.000000 9.284650 10.557457 4.311023 0.000000 10.873858 12.597182 4.632848 5.257947 0.000000 9.389191 10.749663 3.600514 5.019346 2.266859 0.000000 6.831643 6.979077 5.304094 4.404433 8.441081 7.050183 0.000000 6.292617 6.750768 6.421420 5.760406 10.151228 9.048248 2.741005 0.000000 8.460517 9.855301 2.634762 2.377998 3.564244 2.753622 4.899361 6.667060 0.000000 6.174114 7.331926 3.200027 3.251496 6.742931 5.584202 2.283347 3.478606 3.290092 0.000000 7.144225 8.458510 1.851356 3.294545 4.466248 3.023234 4.235303 6.038966 1.460057 2.577916 0.000000 8.062858 10.158477 1.898797 3.945700 3.305579 3.283797 6.450611 7.528728 2.419939 4.299963 2.744148 0.000000 9.055253 10.779005 2.767821 3.221043 2.383724 2.402121 6.271777 7.796038 1.458133 4.435153 2.488497 1.579194 0.000000 7.146683 8.180485 2.940024 2.576141 5.641529 4.392752 2.825527 4.727255 2.111326 1.433042 1.564179 3.779844 3.464384 0.000000 8.434609 9.693615 3.303600 1.214143 4.765985 4.105742 3.979249 5.628385 1.382096 2.565306 2.089378 3.272948 2.580671 1.561284 0.000000 8.543439 10.837784 2.792320 5.421656 3.169254 3.521196 7.855640 8.883394 3.736362 5.693767 3.946585 1.532847 2.601209 5.192390 4.759040 0.000000 8.285495 10.550648 2.808674 3.741123 4.357772 4.714449 6.552913 7.148532 3.191227 4.354682 3.665646 1.537123 2.559987 4.181463 3.472799 2.515368 0.000000 9.796790 11.398130 3.601257 4.520398 1.255927 1.258119 7.290564 9.079592 2.499898 5.628829 3.251070 2.631512 1.564084 4.497053 3.815815 2.885274 3.900767 0.000000 6.057523 6.731143 4.466149 4.117584 8.023336 6.751329 1.227030 2.361179 4.505166 1.360089 3.763404 5.659116 5.742201 2.451992 3.631117 7.039440 5.643619 6.888752 0.000000 5.245226 6.077402 5.141154 5.272402 9.135311 7.942900 2.425057 1.415905 5.728259 2.442991 4.921323 6.413767 6.803564 3.806924 4.889011 7.696840 6.183485 8.030055 1.543642 0.000000 4.021891 4.553203 5.485379 6.476077 9.772247 8.334409 3.131725 2.449420 6.489357 3.326494 5.408052 7.053994 7.546770 4.561550 5.885458 8.177509 7.040602 8.606528 2.504944 1.524507 0.000000 2.713698 4.046833 5.202851 7.068558 9.743525 8.324562 4.298574 3.627854 6.746729 3.870227 5.560101 6.867737 7.609037 5.068416 6.369306 7.788244 6.898992 8.606690 3.481066 2.538944 1.395408 0.000000 4.541741 4.017247 6.518478 7.276545 10.633597 9.020299 3.273839 2.933646 7.295477 4.226516 6.177055 8.144320 8.474145 5.263628 6.676719 9.281984 8.251675 9.424454 3.166685 2.532615 1.400339 2.413083 0.000000 6.319178 6.909146 7.304327 6.853355 11.203537 10.202918 4.159782 1.424779 7.814242 4.631872 7.189236 8.379902 8.826208 5.972500 6.794006 9.659721 7.832241 10.171297 3.670719 2.373204 3.032678 3.904088 3.547983 0.000000 1.752816 2.754667 6.026403 8.294554 10.568183 8.991762 5.293036 4.785826 7.736867 5.059482 6.431398 7.806513 8.572165 6.111709 7.501111 8.573590 7.995015 9.412890 4.653881 3.824509 2.423132 1.396176 2.789309 4.966348 0.000000 4.046938 2.716877 7.195154 8.470259 11.395959 9.642039 4.496164 4.276377 8.220081 5.335232 6.972792 8.951712 9.349545 6.273684 7.762625 9.952723 9.188145 10.167948 4.419968 3.815507 2.421961 2.788042 1.390484 4.684109 2.418218 0.000000 2.755248 1.751689 6.980961 8.931287 11.368943 9.631276 5.377185 5.049452 8.423636 5.691244 7.090439 8.804115 9.398252 6.651426 8.135220 9.633333 9.079009 10.165914 5.040287 4.326172 2.801823 2.420194 2.416578 5.295593 1.399333 1.397505 0.000000 7.268146 8.331429 2.443666 4.160693 4.558264 2.660393 4.610234 6.664927 2.159402 3.336312 1.087580 3.443369 3.050316 2.283210 2.956738 4.370690 4.591290 3.302836 4.328300 5.526759 5.787024 5.906955 6.379258 7.863563 6.587050 7.015727 7.113735 0.000000 9.877690 11.643111 3.666823 2.981950 2.511295 3.243152 6.705819 8.102569 2.079572 4.930579 3.368679 2.188701 1.092782 4.015091 2.770729 3.128020 2.568399 2.178196 6.197263 7.242639 8.150351 8.293280 9.107567 9.094541 9.348694 10.078333 10.192746 4.020658 0.000000 7.494281 8.091439 3.845710 3.093124 6.190397 4.736313 2.391826 4.800144 2.772692 2.055536 2.236862 4.743339 4.216419 1.091797 2.230599 6.103327 5.238691 5.026456 2.520399 4.034043 4.672238 5.366251 5.089011 6.157276 6.303706 6.068176 6.617709 2.517980 4.757094 0.000000 8.071601 10.597774 3.012311 6.061083 4.243047 4.493631 8.179636 8.915549 4.533297 5.946456 4.531247 2.174244 3.548994 5.692125 5.413221 1.094295 2.718594 3.961444 7.248977 7.696855 8.094940 7.547286 9.271864 9.555285 8.284050 9.883748 9.438419 4.998923 4.039655 6.660469 0.000000 9.598498 11.913152 3.775562 5.666734 2.817968 3.875696 8.600168 9.629333 4.190562 6.458568 4.708286 2.159628 2.831467 5.878725 5.185925 1.093936 2.785654 2.973768 7.817109 8.515480 9.107613 8.775466 10.224996 10.399640 9.613146 10.954644 10.677871 5.154340 3.014195 6.777792 1.774298 0.000000 8.564695 10.706871 2.939626 5.914427 2.971990 2.935487 8.050740 9.308694 3.900069 6.004942 3.936734 2.181855 2.866382 5.371075 5.102868 1.091290 3.476006 2.615845 7.321882 8.063312 8.397947 7.980869 9.403365 10.160029 8.634681 9.967602 9.616427 4.083142 3.599916 6.161517 1.775800 1.770913 0.000000 9.334903 11.645044 3.791519 4.143145 4.182759 5.060211 7.462026 8.051251 3.781087 5.332773 4.524260 2.166557 2.860953 5.053545 4.096102 2.725728 1.096613 4.042486 6.604862 7.169633 8.094369 7.974862 9.303883 8.705768 9.080746 10.267897 10.172668 5.400295 2.502860 6.067536 2.998734 2.545288 3.754238 0.000000 7.706042 10.200045 2.963908 4.584094 5.224283 5.464421 6.843524 7.094188 4.057504 4.588415 4.222944 2.183383 3.519049 4.709981 4.276006 2.786489 1.093988 4.759343 5.806483 6.084231 6.839738 6.523106 8.133410 7.612784 7.581696 9.005344 8.766344 5.128442 3.646396 5.798775 2.539146 3.191208 3.768742 1.771846 0.000000 8.247503 10.319551 3.043738 2.853651 4.854274 5.029559 5.756002 6.307737 2.926603 3.665473 3.470997 2.193847 2.750491 3.575918 2.772305 3.481606 1.092859 4.277219 4.883467 5.467645 6.490912 6.541936 7.670855 7.031829 7.743363 8.717485 8.754940 4.510589 2.637257 4.617576 3.751267 3.770364 4.339240 1.771169 1.771484 0.000000 5.769950 7.360544 2.756351 3.555663 6.670339 5.685020 3.177216 3.720638 3.465594 1.012521 2.768560 3.855470 4.336000 2.098592 2.915075 5.177049 3.740938 5.616137 2.061961 2.559670 3.399678 3.627749 4.541247 4.634601 4.871091 5.583712 5.726343 3.638889 4.827913 2.950773 5.277705 5.968716 5.594109 4.771813 3.785303 3.141492 0.000000 5.138922 6.532762 4.764009 5.154415 8.848696 7.855823 3.282254 2.071719 5.607440 2.512365 4.886362 5.908976 6.497995 3.943164 4.822064 7.136793 5.499049 7.812233 2.176021 1.100181 2.149982 2.612602 3.417213 2.566400 4.003552 4.565886 4.804402 5.627793 6.887716 4.440247 7.032549 7.929024 7.610740 6.469724 5.268097 4.828649 2.197370 0.000000 2.823213 4.897992 4.664932 6.776792 9.261169 8.029722 4.706580 3.933072 6.429130 3.750116 5.327024 6.219596 7.127944 4.973493 6.108419 7.073933 6.133167 8.189851 3.682044 2.752202 2.159520 1.084953 3.402526 4.111912 2.143516 3.872889 3.396854 5.802164 7.774419 5.482072 6.738382 8.039261 7.357933 7.189772 5.645017 5.851858 3.234355 2.375955 0.000000 5.625279 4.866338 7.001709 7.135298 10.849149 9.256289 2.857598 2.688967 7.400610 4.360192 6.406743 8.516994 8.675986 5.301059 6.645743 9.755916 8.592106 9.644153 3.110329 2.719863 2.151198 3.393210 1.083628 3.475907 3.872928 2.149495 3.399333 6.617169 9.236965 4.966900 9.839573 10.647231 9.895477 9.605155 8.581360 7.907372 4.854627 3.762307 4.297392 0.000000 7.324792 7.658494 8.236910 7.322863 11.945461 10.989375 4.642795 2.026621 8.515711 5.412312 7.990037 9.223582 9.567969 6.669835 7.397118 10.553610 8.620792 10.932284 4.374715 3.282923 3.975094 4.940054 4.241034 1.091443 5.931396 5.354835 6.110937 8.667286 9.760504 6.763085 10.492364 11.247041 11.076716 9.438250 8.458857 7.752208 5.513372 3.561842 5.199296 3.936305 0.000000 5.627189 6.048931 7.596129 7.661568 11.736202 10.604576 4.615990 2.097615 8.376261 5.114450 7.590528 8.843792 9.382652 6.484655 7.467036 10.041180 8.392826 10.663533 4.129080 2.689136 2.754124 3.454554 3.116556 1.096975 4.293259 4.018802 4.534355 8.175848 9.749237 6.641838 9.867175 10.852412 10.478048 9.322584 8.089026 7.682255 5.074777 2.937844 3.811825 3.243502 1.782656 0.000000 6.373096 7.444028 7.052304 6.682144 10.929658 10.110757 4.686425 2.091192 7.683301 4.653645 7.148449 7.980950 8.552563 6.028109 6.687480 9.212346 7.274845 9.965112 3.968904 2.660147 3.487084 4.076155 4.310644 1.098681 5.239381 5.417556 5.818830 7.925558 8.758688 6.395409 9.035699 9.905813 9.803393 8.098791 6.967059 6.504101 4.444615 2.374403 3.991049 4.394777 1.784701 1.785165 0.000000 4.901275 2.832663 8.099811 9.194356 12.154569 10.316714 5.017170 4.954826 8.968215 6.162291 7.730692 9.859357 10.157330 6.996529 8.497904 10.873098 10.149260 10.911429 5.166061 4.686529 3.407760 3.872087 2.155049 5.367152 3.396387 1.084083 2.146345 7.683953 10.891456 6.650347 10.850986 11.873154 10.837209 11.223784 10.016625 9.653161 6.514422 5.526859 4.956886 2.486575 5.883136 4.693643 6.209753 0.000000 0.2481638 0.0735017 0.0645090 1 -2462.41544613 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111 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 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 4.37D-14 1.00D-09 XBig12= 2.58D+02 5.23D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 4.37D-14 1.00D-09 XBig12= 3.95D+01 1.46D+00. 132 vectors produced by pass 2 Test12= 4.37D-14 1.00D-09 XBig12= 4.98D-01 7.04D-02. 132 vectors produced by pass 3 Test12= 4.37D-14 1.00D-09 XBig12= 2.23D-03 6.96D-03. 132 vectors produced by pass 4 Test12= 4.37D-14 1.00D-09 XBig12= 5.02D-06 2.97D-04. 114 vectors produced by pass 5 Test12= 4.37D-14 1.00D-09 XBig12= 6.29D-09 8.23D-06. 41 vectors produced by pass 6 Test12= 4.37D-14 1.00D-09 XBig12= 6.47D-12 1.90D-07. 3 vectors produced by pass 7 Test12= 4.37D-14 1.00D-09 XBig12= 7.07D-15 7.81D-09. InvSVY: IOpt=1 It= 1 EMax= 3.96D-15 Solved reduced A of dimension 818 with 135 vectors. Isotropic polarizability for W= 0.000000 314.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT17484.200S 2025-11-26T17:25:57.000 -19.12978 -19.05964 -19.05829 -14.37750 -14.36541 -10.30200 -10.29654 -10.27190 -10.27120 -10.26186 -10.25334 -10.24549 -10.24403 -10.23587 -10.22984 -10.21834 -10.21741 -10.21649 -10.21591 -10.20825 -10.17867 -10.17567 -9.47985 -9.47975 -7.93370 -7.24394 -7.24385 -7.23418 -7.23406 -7.23367 -7.23357 -5.89854 -5.89525 -5.88866 -1.05889 -1.05135 -1.03454 -0.99515 -0.97624 -0.93463 -0.92126 -0.90472 -0.86613 -0.85170 -0.82460 -0.78623 -0.76850 -0.75328 -0.72823 -0.72098 -0.68810 -0.68443 -0.65328 -0.63240 -0.62453 -0.60683 -0.59120 -0.56437 -0.54314 -0.52617 -0.52269 -0.50893 -0.50240 -0.49711 -0.48586 -0.47862 -0.47292 -0.46276 -0.45941 -0.44911 -0.44328 -0.43866 -0.43330 -0.42919 -0.42579 -0.42058 -0.41416 -0.40266 -0.40036 -0.39357 -0.38768 -0.38144 -0.38034 -0.37813 -0.37278 -0.36897 -0.35799 -0.35538 -0.35167 -0.34423 -0.34018 -0.33720 -0.33601 -0.33188 -0.31649 -0.30943 -0.29215 -0.28162 -0.26913 -0.26261 -0.26041 -0.25381 -0.25042 -0.23219 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2.03160 2.03859 2.04570 2.05367 2.05509 2.06630 2.07918 2.08598 2.09658 2.10172 2.11377 2.12019 2.12171 2.13224 2.13568 2.14392 2.14868 2.15784 2.16876 2.17435 2.18764 2.20529 2.23371 2.24496 2.24796 2.25670 2.26125 2.27415 2.28058 2.28846 2.32060 2.33217 2.37038 2.38581 2.40376 2.41227 2.42666 2.43167 2.45183 2.45990 2.46822 2.47451 2.48446 2.49846 2.50627 2.51355 2.52355 2.52514 2.54099 2.55112 2.56294 2.57457 2.58066 2.58505 2.59886 2.60389 2.60946 2.62308 2.63133 2.64674 2.65869 2.66338 2.67151 2.68095 2.69824 2.71519 2.72784 2.73816 2.74639 2.74966 2.75445 2.76477 2.77373 2.77554 2.79632 2.80278 2.83174 2.84345 2.85921 2.86312 2.86779 2.88835 2.89244 2.89974 2.91641 2.92088 2.92711 2.94704 2.98219 2.98590 3.00454 3.02561 3.04807 3.06966 3.08303 3.13314 3.16339 3.17695 3.18961 3.20320 3.21924 3.24367 3.24711 3.28019 3.33599 3.35818 3.41281 3.41418 3.42977 3.43159 3.43823 3.44882 3.46760 3.47955 3.50573 3.54725 3.71575 3.93708 3.96351 3.97198 4.00918 4.08808 4.11560 4.17647 4.18570 4.22701 4.23433 4.26688 4.28217 4.31426 4.37663 4.38720 4.42318 4.44863 4.46632 4.47206 4.50358 4.54912 4.58658 4.66746 4.72842 4.78902 4.80728 4.91310 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 Cl Cl S O O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.002258 -0.002143 0.010730 -0.532022 -0.660415 -0.647874 -0.550692 -0.500853 -0.410609 -0.510815 -0.051409 -0.116939 -0.006511 -0.042637 0.579957 -0.301144 -0.301785 0.537476 0.595113 0.055694 0.088281 -0.095380 -0.094078 -0.081842 -0.096159 -0.074918 -0.090779 0.156022 0.115693 0.163686 0.109657 0.120127 0.121109 0.117452 0.115891 0.114101 0.297165 0.115830 0.136951 0.126520 0.129317 0.113202 0.113088 0.138201 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl Cl S O O O O O N N C C C C C C C C C C C C C C C C C -0.002258 -0.002143 0.010730 -0.532022 -0.660415 -0.647874 -0.550692 -0.500853 -0.410609 -0.213649 0.104612 -0.116939 0.109181 0.121049 0.579957 0.049749 0.045659 0.537476 0.595113 0.171524 0.088281 0.041570 0.032442 0.273766 -0.096159 0.063284 -0.090779 -1.00000 315.627 4.344 343.770 -61.434 -2.242 283.101 339.418 9.158 407.655 -74.249 2.227 343.216 -5.6671 -0.0026 -0.0025 0.0012 4.5245 7.5930 9.6263 16.9749 24.4319 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.3396 15.9718 24.2044 35.5838 42.4396 58.5594 59.6824 81.1586 89.2924 114.3142 118.2750 126.1821 131.9411 155.6266 160.8351 190.1560 196.4458 205.6021 225.4749 233.6830 255.4011 260.7391 277.2985 282.4347 302.1185 311.7381 326.7118 342.2884 347.1673 360.9603 382.5134 397.3472 403.9822 452.4798 456.7881 458.2284 493.6383 517.0044 536.8451 550.5136 562.3712 590.4249 598.9728 649.4653 664.4694 689.8610 703.9066 717.7054 749.8922 759.6566 763.7458 796.1578 818.6598 843.9246 879.0875 885.4268 897.4390 904.7389 923.7362 947.9624 954.1216 961.9271 969.4624 995.5303 1010.7986 1019.5939 1035.8670 1037.7426 1121.8736 1135.0029 1143.0787 1149.7515 1156.2847 1165.1310 1176.3640 1180.4123 1196.1328 1203.1364 1209.0375 1220.3555 1224.2112 1245.6568 1271.2093 1286.4351 1287.9181 1307.6616 1317.5361 1338.5730 1351.0538 1357.9029 1396.8705 1401.8091 1412.4668 1431.5904 1433.3899 1482.6130 1486.4065 1491.8820 1493.6284 1504.2711 1507.4308 1513.2612 1513.3918 1556.1126 1611.5678 1638.0025 1716.8930 1757.4203 1832.1066 3008.9075 3013.1331 3039.9591 3054.9027 3073.9633 3105.2318 3110.5329 3124.9598 3128.5470 3136.5683 3143.8368 3150.3730 3163.2276 3212.7021 3219.0588 3233.1382 3600.1343 9.2751 10.0690 8.1602 7.3006 6.8906 8.8796 6.6920 6.8139 4.1254 7.3805 5.2365 6.5664 5.1235 2.8459 4.2540 6.9901 3.6909 5.6703 3.3826 4.0645 3.1669 2.4087 2.7908 2.1899 3.4082 1.7373 3.0885 5.8770 3.5354 6.3074 6.4292 4.1740 4.6225 3.6647 6.5850 6.4305 6.5455 3.6981 4.4331 1.8252 4.2548 4.1610 3.8013 4.9912 5.5383 6.1409 4.7372 4.7426 6.7913 7.2494 5.4649 5.2615 3.3128 2.0722 3.8181 3.9680 4.0932 1.7429 3.5305 2.4479 2.0032 2.0269 1.3660 3.3983 5.2506 3.5754 5.3234 1.3805 3.2936 5.8439 1.8909 2.3532 2.3056 1.3007 2.2432 1.2817 1.9680 1.4323 2.8512 1.7126 2.4053 2.0390 1.5582 1.2790 1.4394 2.2864 1.7462 1.9142 3.4266 2.4638 6.8862 1.5268 1.2350 1.2294 2.1991 1.0495 1.1523 1.0492 1.0459 1.0567 2.4836 1.0656 1.0481 1.9710 7.1394 5.9459 11.3351 9.5399 12.8364 1.0695 1.0494 1.0383 1.0363 1.1037 1.0872 1.0979 1.1023 1.0845 1.1023 1.1004 1.1020 1.0885 1.0914 1.0893 1.0947 1.0780 0.0004 0.0015 0.0028 0.0054 0.0073 0.0179 0.0140 0.0264 0.0194 0.0568 0.0432 0.0616 0.0526 0.0406 0.0648 0.1489 0.0839 0.1412 0.1013 0.1308 0.1217 0.0965 0.1264 0.1029 0.1833 0.0995 0.1942 0.4057 0.2511 0.4842 0.5542 0.3883 0.4445 0.4421 0.8095 0.7955 0.9398 0.5824 0.7528 0.3259 0.7928 0.8546 0.8035 1.2404 1.4407 1.7219 1.3829 1.4393 2.2501 2.4648 1.8782 1.9650 1.3081 0.8696 1.7385 1.8328 1.9423 0.8406 1.7749 1.2961 1.0744 1.1050 0.7564 1.9844 3.1607 2.1899 3.3655 0.8759 2.4424 4.4355 1.4557 1.8328 1.8162 1.0403 1.8290 1.0522 1.6590 1.2216 2.4556 1.5028 2.1239 1.8641 1.4836 1.2471 1.4067 2.3035 1.7859 2.0208 3.6851 2.6767 7.9167 1.7677 1.4516 1.4845 2.6621 1.3592 1.5000 1.3759 1.3748 1.4088 3.3251 1.4378 1.4143 2.8121 10.9246 9.3993 19.6862 17.3599 25.3860 5.7048 5.6134 5.6536 5.6979 6.1445 6.1767 6.2586 6.3421 6.2539 6.3892 6.4082 6.4442 6.4170 6.6373 6.6503 6.7419 8.2323 0.3021 3.0313 0.9029 5.5131 2.4681 0.7816 5.6077 4.1064 6.8600 16.3823 16.2219 5.2401 4.8681 4.4378 14.5310 2.0083 3.7504 1.4123 5.7532 4.9895 1.0101 5.0450 2.1232 2.8438 16.6742 1.6130 4.5229 8.9351 12.5527 3.9534 7.5545 3.0238 18.3967 5.5905 19.3399 5.8720 10.3725 27.0722 90.5737 54.7949 24.6267 22.8960 29.2846 35.2863 7.6564 19.8240 5.3712 9.1611 28.2592 68.1317 58.4198 34.1590 23.5542 7.7909 2.7832 36.4966 36.0275 6.1442 4.9524 13.6336 11.4467 11.1022 0.7381 16.2307 18.7364 25.7028 70.1659 2.7856 43.6908 247.2853 47.8366 82.4151 14.5827 3.4299 15.0197 4.3919 25.3974 20.0587 38.4421 62.5572 22.1899 116.4507 49.1401 18.1770 9.0535 7.8520 38.4418 106.5126 319.1132 102.2839 227.4617 31.1058 5.1933 12.5965 47.1150 10.3880 0.7934 4.2536 1.9272 7.3193 107.4835 15.0036 12.4207 594.1877 14.3028 12.0928 683.2936 411.9523 873.8014 52.3227 84.7036 35.4645 37.1065 64.9989 11.5900 40.4462 36.1981 10.2816 30.5120 38.0710 24.0617 18.6594 1.2730 1.0532 1.0044 107.6344 0.09 0.03 -0.13 0.23 -0.10 0.01 -0.11 0.02 0.08 0.03 -0.04 -0.11 -0.09 -0.13 0.08 -0.11 0.01 0.07 -0.00 0.14 -0.08 -0.08 0.07 0.03 -0.04 0.00 -0.01 -0.03 0.09 -0.05 -0.07 0.07 0.01 -0.09 -0.07 0.07 -0.06 -0.06 0.03 -0.02 0.09 -0.05 -0.00 0.01 -0.07 -0.14 -0.10 0.13 -0.07 -0.12 0.05 -0.09 -0.06 0.06 -0.02 0.11 -0.05 -0.03 0.09 -0.02 0.03 0.04 -0.02 0.04 0.05 -0.07 0.09 -0.01 0.05 -0.12 0.06 0.07 0.09 0.01 -0.06 0.15 -0.06 0.05 0.15 -0.05 -0.00 -0.08 0.11 0.03 -0.03 -0.11 0.00 -0.01 0.13 -0.08 -0.16 -0.11 0.16 -0.13 -0.16 0.12 -0.15 -0.07 0.15 -0.07 -0.17 0.05 -0.09 -0.12 0.08 -0.04 -0.10 0.01 -0.04 0.07 -0.02 -0.04 0.12 -0.04 -0.01 0.10 -0.12 0.09 -0.02 0.09 -0.15 0.04 0.10 -0.08 0.03 0.09 -0.14 0.08 0.05 0.19 -0.10 0.10 0.28 -0.02 0.18 0.06 0.02 0.02 -0.08 0.02 -0.14 0.05 0.05 0.18 -0.07 -0.12 0.08 -0.14 -0.20 0.01 -0.04 0.01 -0.02 -0.01 0.02 -0.07 -0.04 -0.05 0.07 -0.02 0.03 -0.02 -0.08 -0.06 -0.02 -0.04 0.05 -0.06 -0.04 -0.02 0.05 -0.04 -0.03 0.03 -0.00 0.00 0.11 -0.07 0.04 -0.13 0.02 0.16 -0.04 -0.09 -0.12 0.04 -0.03 0.02 -0.03 -0.02 0.02 -0.05 -0.02 0.03 -0.05 0.09 0.01 0.03 -0.11 0.05 -0.12 0.01 0.01 -0.09 0.12 0.00 0.06 -0.09 0.05 -0.10 0.03 0.03 -0.01 -0.12 -0.14 -0.04 0.01 0.01 0.11 -0.07 -0.09 0.06 -0.07 0.10 -0.21 -0.05 0.05 -0.08 -0.12 -0.04 -0.15 0.05 0.18 0.00 0.02 0.22 -0.11 0.05 0.17 0.01 -0.01 0.04 -0.04 -0.00 0.02 -0.05 0.16 -0.01 0.08 -0.20 0.06 -0.19 0.01 0.01 -0.10 0.01 0.01 -0.11 0.03 0.02 -0.09 -0.16 0.06 -0.15 0.20 -0.02 0.07 -0.13 -0.04 -0.13 -0.02 0.01 0.10 -0.00 -0.04 -0.15 0.00 -0.02 -0.11 0.07 0.09 -0.04 0.00 -0.07 0.16 0.03 0.06 0.11 0.02 0.02 -0.07 0.02 0.06 0.02 0.04 0.07 0.01 -0.05 -0.07 0.03 -0.01 -0.03 -0.06 0.04 0.06 -0.02 0.02 0.00 -0.10 -0.06 -0.08 0.08 -0.09 -0.15 0.01 0.02 0.02 -0.07 0.01 0.00 0.10 0.01 0.04 0.08 -0.02 0.03 0.03 0.08 0.02 0.06 -0.15 0.01 -0.05 0.06 0.12 0.06 0.06 -0.01 0.02 -0.18 -0.01 -0.10 -0.08 -0.02 -0.06 0.07 0.12 0.02 -0.03 -0.07 -0.12 0.07 0.11 -0.05 -0.09 -0.11 0.15 -0.08 -0.12 0.03 -0.03 -0.02 0.10 -0.11 -0.20 -0.03 -0.12 -0.17 0.08 -0.08 -0.13 -0.03 0.01 0.09 -0.01 0.01 0.07 0.06 0.18 0.03 0.12 -0.23 0.02 -0.07 0.08 0.14 0.09 0.04 0.11 0.00 0.09 0.16 0.06 -0.28 -0.02 -0.16 0.04 0.01 -0.02 0.04 0.02 -0.03 0.00 -0.07 0.16 -0.11 0.01 0.16 -0.01 0.03 -0.21 0.13 0.02 -0.08 0.02 0.15 -0.14 0.03 -0.01 -0.08 -0.03 -0.02 0.06 -0.02 -0.11 0.16 0.02 -0.04 0.12 -0.10 -0.00 0.03 -0.06 0.01 -0.02 -0.02 -0.07 0.16 -0.06 -0.02 0.14 -0.08 0.02 -0.07 -0.24 0.01 0.07 0.03 0.02 -0.11 0.02 0.03 -0.02 0.04 0.01 -0.04 0.03 0.01 -0.04 0.03 0.01 -0.03 0.03 0.01 -0.04 0.06 -0.05 -0.11 0.03 0.01 -0.03 0.03 0.02 -0.04 0.03 0.02 -0.03 0.07 -0.03 0.12 -0.13 0.03 -0.05 -0.04 -0.08 0.17 -0.11 0.02 -0.03 -0.13 0.06 -0.15 0.02 0.01 -0.10 -0.30 0.04 -0.01 -0.27 0.01 0.12 -0.25 0.01 0.13 -0.01 -0.17 0.22 0.07 -0.01 -0.02 0.03 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