Gaussian 16 GINC-IRON SGERVASONI NEW-compoundopt 6-31G** ES64L-G16RevA.03 19-May-2026 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 37 37 (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 348.24599999999975 -2 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;8;9;2;3;4;5;6;7;1;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0O0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.639,1.02,-.217;4.918,1.88,-1.36;5.203,1.35,1.085;-2.038,.963,-1.724;5.149,-1.506,1.546;-3.981,-3.032,.092;-2.675,-1.928,-1.405;-1.235,.535,.439;5.079,-.588,-.615;2.91,.877,-.023;.168,.651,.283;2.068,1.069,-1.119;2.371,.572,1.226;.686,.955,-.965;.989,.457,1.38;-3.605,.535,-.059;-2.235,.689,-.53;-4.236,-.71,-.061;-4.286,1.661,.402;-5.548,-.827,.397;-5.598,1.544,.861;5.298,-1.635,.336;-6.229,.3,.858;-3.551,-1.905,-.536;5.738,-2.927,-.291;2.468,1.302,-2.102;3.006,.414,2.093;.103,1.116,-1.859;.579,.218,2.357;-1.545,.313,1.383;-3.805,2.636,.409;-6.072,-1.779,.396;-6.129,2.421,1.219;-7.252,.209,1.212;6.684,-2.778,-.818;5.88,-3.685,.485;4.975,-3.276,-.992; g16 /usr/local/g16/l1.exe "/home/sgervasoni/temp/phthalylsulfacetamide_-2/geom/Gau-454619.inp" -scrdir="/home/sgervasoni/temp/phthalylsulfacetamide_-2/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 1 1 1 1 4 5 6 7 8 8 8 9 10 10 11 11 12 12 13 13 14 15 16 16 16 18 18 19 19 20 20 21 21 22 23 25 25 25 2 3 9 10 17 22 24 24 11 17 30 22 12 13 14 15 14 26 15 27 28 29 17 18 19 20 24 21 31 23 32 23 33 25 34 35 36 37 1.4574 1.4568 1.714 1.7457 1.2408 1.2259 1.3599 1.2341 1.4164 1.401 1.0181 1.4313 1.3954 1.3941 1.385 1.3839 1.3952 1.0865 1.3953 1.0862 1.0794 1.0862 1.4569 1.3958 1.3943 1.3946 1.457 1.3949 1.0872 1.3951 1.0867 1.3949 1.0859 1.502 1.0863 1.0931 1.094 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 9 11 11 17 1 1 1 12 8 8 14 10 10 14 10 10 15 11 11 12 11 11 13 17 17 18 4 4 8 16 16 20 16 16 21 18 18 23 19 19 23 5 5 9 20 20 21 6 6 7 22 22 22 35 35 36 1 1 1 1 1 1 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 3 9 10 9 10 10 17 30 30 22 12 13 13 14 15 15 14 26 26 15 27 27 12 28 28 13 29 29 18 19 19 8 16 16 20 24 24 21 31 31 23 32 32 23 33 33 9 25 25 21 34 34 7 18 18 35 36 37 36 37 37 119.5494 108.8056 108.972 108.7036 107.6188 101.7248 128.4522 114.9349 116.6127 124.8393 119.9398 120.0269 120.0333 119.1885 119.2659 121.5456 119.9848 121.196 118.8182 119.9904 121.3927 118.6161 119.1997 125.2437 115.5566 119.2463 121.3283 119.4255 121.2617 118.7384 119.9998 125.2075 118.9311 115.8492 119.9787 121.2989 118.7224 120.0293 120.6809 119.2898 119.9983 121.7929 118.2043 119.9724 120.044 119.9836 124.0715 122.5566 113.3717 120.0214 119.9784 119.9999 122.2868 112.364 125.349 109.7264 109.7496 109.7424 108.91 109.7767 108.9167 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 3 10 2 2 3 3 9 9 17 17 30 30 11 11 30 30 1 1 1 1 13 13 1 1 12 12 8 8 15 15 8 8 14 14 10 10 26 26 10 10 27 27 18 18 19 19 17 17 19 19 17 17 18 18 16 16 24 24 16 16 20 20 16 16 31 31 18 18 32 32 19 19 33 33 5 5 5 9 9 9 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 8 8 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 9 9 9 10 10 10 10 10 10 11 11 11 11 17 17 17 17 22 22 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 24 24 24 24 21 21 21 21 23 23 23 23 23 23 23 23 25 25 25 25 25 25 22 22 22 12 13 12 13 12 13 14 15 14 15 4 16 4 16 5 25 14 26 14 26 15 27 15 27 12 28 12 28 13 29 13 29 11 28 11 28 11 29 11 29 4 8 4 8 20 24 20 24 21 31 21 31 23 32 23 32 6 7 6 7 23 33 23 33 21 34 21 34 20 34 20 34 35 36 37 35 36 37 162.1013 30.3942 -82.9736 24.7896 -155.1738 155.8116 -24.1519 -90.0127 90.0238 0.0159 -179.9299 -179.8075 0.2467 -0.0493 -178.7599 179.7716 1.061 2.6182 -177.2143 -179.9969 0.3763 -0.0334 -179.6602 -179.9569 -0.2975 0.0797 179.7391 -179.9845 -0.0736 -0.0401 179.8708 -179.9696 -0.0101 0.086 -179.9545 0.0131 -179.9062 179.6488 -0.2706 -0.105 179.9347 -179.7738 0.2659 91.2506 -89.9531 -88.8634 89.9329 179.9449 -0.0981 0.0603 -179.9827 -179.9039 0.0781 -0.0165 179.9656 -0.0521 179.1594 179.9898 -0.7988 149.9248 -29.9586 -30.1176 149.9989 -0.0356 -179.9282 179.9821 0.0895 0.0 179.8222 -179.2394 0.5828 0.0439 -179.7783 179.9365 0.1143 -119.0337 0.6059 120.2635 60.8017 -179.5588 -59.9011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 37 1.00e+00 60 F Berny optimization. local minimum Step number 139 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00248 0.00347 0.00567 0.00623 0.00948 0.01196 0.01472 0.01769 0.01908 0.01955 0.02071 0.02129 0.02140 0.02152 0.02156 0.02157 0.02159 0.02191 0.02198 0.02213 0.02222 0.02266 0.02370 0.02864 0.03468 0.03713 0.05085 0.05627 0.06526 0.07147 0.12584 0.12813 0.13800 0.15436 0.15584 0.15806 0.15949 0.15979 0.15988 0.16000 0.16003 0.16019 0.16037 0.16265 0.16493 0.20901 0.21659 0.21961 0.22053 0.22371 0.22788 0.23306 0.23488 0.23971 0.24194 0.24421 0.24683 0.24869 0.25265 0.25637 0.26724 0.27468 0.28624 0.29475 0.31237 0.32811 0.33434 0.33925 0.34427 0.34604 0.35149 0.35210 0.35219 0.35265 0.35282 0.35290 0.35380 0.35777 0.36603 0.37587 0.39652 0.41929 0.42831 0.43163 0.43963 0.44771 0.44842 0.45237 0.46289 0.46379 0.46544 0.47115 0.47158 0.47874 0.48002 0.50623 0.53047 0.58948 0.69232 0.86190 0.87924 0.89711 0.92335 0.97577 -5.02439847e-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 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 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 2.80662 2.81046 3.08797 3.40603 2.32387 2.35207 2.37673 2.38490 2.64801 2.60498 1.90994 2.57047 2.63874 2.64332 2.65751 2.66096 2.63346 2.04917 2.62480 2.04455 2.04087 2.05405 2.85840 2.65797 2.65076 2.64720 2.90583 2.63504 2.05333 2.63381 2.05018 2.64079 2.05244 2.88837 2.05335 2.06180 2.06804 2.07066 2.00919 1.84454 1.83990 1.99565 1.86346 1.90361 2.25381 2.00856 2.00036 2.08292 2.08403 2.10873 2.09040 2.15641 2.04826 2.07829 2.10865 2.08302 2.09139 2.08990 2.08833 2.10478 2.08921 2.08356 2.11041 2.10992 2.08519 2.08807 2.15873 2.02827 2.09598 2.16073 2.12215 1.98740 2.06709 2.12894 2.08644 2.10539 2.08453 2.09324 2.12092 2.04473 2.11751 2.08769 2.09317 2.10233 2.24421 2.07314 1.96561 2.08912 2.09776 2.09629 2.22799 2.03520 2.01991 1.96384 1.90906 1.90448 1.91385 1.90065 1.86954 -3.11170 0.94343 -1.14109 0.32910 -2.80489 2.47389 -0.66010 -1.64455 1.50464 0.17946 -2.98539 3.09102 -0.07383 -0.15825 -3.12990 -3.07069 0.24084 0.03435 -3.13032 -3.13165 -0.00725 0.00242 3.12682 3.13120 -0.03035 -0.00276 3.11887 3.11661 -0.02054 -0.00134 -3.13849 -3.11842 0.01943 0.00099 3.13885 -0.00035 3.13673 -3.12467 0.01241 0.00107 -3.13679 -3.12037 0.02496 1.95091 -1.35643 -1.16944 1.80641 -3.14099 -0.04045 -0.02143 3.07911 3.13971 -0.00886 0.01854 -3.13003 0.01133 -3.13883 -3.09024 0.04279 3.01334 -0.14039 -0.16975 2.95971 -0.00490 3.13620 -3.13949 0.00162 0.00205 3.13730 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0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.80662 2.81046 3.08797 3.40603 2.32387 2.35207 2.37673 2.38490 2.64801 2.60498 1.90994 2.57047 2.63874 2.64332 2.65751 2.66096 2.63346 2.04917 2.62480 2.04455 2.04087 2.05405 2.85840 2.65797 2.65076 2.64720 2.90583 2.63504 2.05333 2.63381 2.05018 2.64079 2.05244 2.88837 2.05335 2.06180 2.06804 2.07066 2.00919 1.84454 1.83990 1.99565 1.86346 1.90361 2.25381 2.00856 2.00036 2.08292 2.08403 2.10873 2.09040 2.15641 2.04826 2.07829 2.10865 2.08302 2.09139 2.08990 2.08833 2.10478 2.08921 2.08356 2.11041 2.10992 2.08519 2.08807 2.15873 2.02827 2.09598 2.16073 2.12215 1.98740 2.06709 2.12894 2.08644 2.10539 2.08453 2.09324 2.12092 2.04473 2.11751 2.08769 2.09317 2.10233 2.24421 2.07314 1.96561 2.08912 2.09776 2.09629 2.22799 2.03520 2.01991 1.96384 1.90906 1.90448 1.91385 1.90065 1.86954 -3.11170 0.94343 -1.14110 0.32910 -2.80489 2.47388 -0.66011 -1.64455 1.50464 0.17945 -2.98540 3.09102 -0.07384 -0.15825 -3.12990 -3.07070 0.24084 0.03435 -3.13032 -3.13166 -0.00725 0.00242 3.12682 3.13120 -0.03035 -0.00276 3.11887 3.11661 -0.02054 -0.00134 -3.13849 -3.11843 0.01943 0.00099 3.13885 -0.00035 3.13673 -3.12467 0.01241 0.00107 -3.13679 -3.12037 0.02496 1.95090 -1.35644 -1.16945 1.80640 -3.14099 -0.04045 -0.02143 3.07911 3.13971 -0.00886 0.01854 -3.13003 0.01133 -3.13883 -3.09024 0.04279 3.01335 -0.14039 -0.16974 2.95971 -0.00490 3.13620 -3.13948 0.00162 0.00205 3.13730 -3.13062 0.00463 -0.00536 -3.14062 3.13672 0.00146 -3.01541 -0.88383 1.15615 0.14676 2.27835 -1.96486 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000094 0.000018 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -2.113368e-12 Optimization completed on the basis of negligible forces. -- 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 1 1 1 1 4 5 6 7 8 8 8 9 10 10 11 11 12 12 13 13 14 15 16 16 16 18 18 19 19 20 20 21 21 22 23 25 25 25 2 3 9 10 17 22 24 24 11 17 30 22 12 13 14 15 14 26 15 27 28 29 17 18 19 20 24 21 31 23 32 23 33 25 34 35 36 37 1.4852 1.4872 1.6341 1.8024 1.2297 1.2447 1.2577 1.262 1.4013 1.3785 1.0107 1.3602 1.3964 1.3988 1.4063 1.4081 1.3936 1.0844 1.389 1.0819 1.08 1.087 1.5126 1.4065 1.4027 1.4008 1.5377 1.3944 1.0866 1.3938 1.0849 1.3974 1.0861 1.5285 1.0866 1.0911 1.0944 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 9 11 11 17 1 1 1 12 8 8 14 10 10 14 10 10 15 11 11 12 11 11 13 17 17 18 4 4 8 16 16 20 16 16 21 18 18 23 19 19 23 5 5 9 20 20 21 6 6 7 22 22 22 35 35 36 1 1 1 1 1 1 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 3 9 10 9 10 10 17 30 30 22 12 13 13 14 15 15 14 26 26 15 27 27 12 28 28 13 29 29 18 19 19 8 16 16 20 24 24 21 31 31 23 32 32 23 33 33 9 25 25 21 34 34 7 18 18 35 36 37 36 37 37 115.1181 105.6843 105.4182 114.3421 106.7685 109.0691 129.1338 115.0821 114.6123 119.3424 119.4062 120.8213 119.7711 123.553 117.3568 119.0771 120.817 119.3481 119.8276 119.7424 119.6524 120.5952 119.7031 119.379 120.9175 120.8893 119.4727 119.6377 123.6864 116.2115 120.091 123.8006 121.5903 113.8698 118.4353 121.9792 119.5441 120.6298 119.435 119.934 121.5196 117.1544 121.3242 119.6156 119.9296 120.4548 128.5837 118.7824 112.6214 119.698 120.1927 120.1083 127.6547 116.6086 115.7324 112.5199 109.3809 109.1187 109.6554 108.8993 107.1167 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 3 10 2 2 3 3 9 9 17 17 30 30 11 11 30 30 1 1 1 1 13 13 1 1 12 12 8 8 15 15 8 8 14 14 10 10 26 26 10 10 27 27 18 18 19 19 17 17 19 19 17 17 18 18 16 16 24 24 16 16 20 20 16 16 31 31 18 18 32 32 19 19 33 33 5 5 5 9 9 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 8 8 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 9 9 9 10 10 10 10 10 10 11 11 11 11 17 17 17 17 22 22 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 24 24 24 24 21 21 21 21 23 23 23 23 23 23 23 23 25 25 25 25 25 22 22 22 12 13 12 13 12 13 14 15 14 15 4 16 4 16 5 25 14 26 14 26 15 27 15 27 12 28 12 28 13 29 13 29 11 28 11 28 11 29 11 29 4 8 4 8 20 24 20 24 21 31 21 31 23 32 23 32 6 7 6 7 23 33 23 33 21 34 21 34 20 34 20 34 35 36 37 35 36 -178.2872 54.0544 -65.3799 18.856 -160.7085 141.7433 -37.8212 -94.2257 86.2098 10.2823 -171.0504 177.1024 -4.2303 -9.0669 -179.3299 -175.9378 13.7992 1.9679 -179.3542 -179.4306 -0.4155 0.1385 179.1536 179.4048 -1.7388 -0.1582 178.6982 178.5687 -1.1769 -0.077 -179.8225 -178.6726 1.1135 0.0566 179.8428 -0.02 179.7215 -179.0304 0.7111 0.0611 -179.7246 -178.7843 1.4299 111.779 -77.7176 -67.0039 103.4995 -179.9657 -2.3178 -1.2278 176.4201 179.8919 -0.5078 1.0624 -179.3372 0.6492 -179.8416 -177.0575 2.4517 172.6517 -8.0439 -9.7258 169.5786 -0.2809 179.6912 -179.8793 0.0929 0.1173 179.7539 -179.3715 0.2651 -0.3073 -179.9442 179.7208 0.0838 -172.7703 -50.6393 66.2429 8.4088 130.5399 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.24599999999975 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-0.76623 -0.74930 -0.74125 -0.74082 -0.71567 -0.66097 -0.62552 -0.61912 -0.60479 -0.59182 -0.56443 -0.53989 -0.53652 -0.52215 -0.49117 -0.47285 -0.46151 -0.45412 -0.44726 -0.44566 -0.43863 -0.42900 -0.42477 -0.42057 -0.41870 -0.41706 -0.41193 -0.40122 -0.39976 -0.39149 -0.38194 -0.38020 -0.37372 -0.36447 -0.35358 -0.34721 -0.34531 -0.33960 -0.33791 -0.32795 -0.30808 -0.29682 -0.28278 -0.27044 -0.26270 -0.25514 -0.24978 -0.24372 -0.23952 -0.23272 -0.22153 -0.21784 -0.21546 -0.21102 -0.20058 -0.02456 -0.01060 -0.00346 -0.00194 0.03664 0.04947 0.09139 0.10278 0.10744 0.11128 0.12172 0.13290 0.14444 0.15029 0.15838 0.16453 0.17022 0.17824 0.18242 0.18499 0.19518 0.19553 0.19706 0.20943 0.21795 0.23449 0.24915 0.25934 0.26320 0.28786 0.29580 0.30702 0.31549 0.32267 0.32398 0.33625 0.34458 0.36316 0.36457 0.37708 0.38233 0.39463 0.40703 0.42886 0.44032 0.44218 0.47217 0.49926 0.51140 0.52459 0.52762 0.52900 0.54376 0.55648 0.55716 0.56164 0.56747 0.56936 0.57164 0.57594 0.58512 0.58870 0.59165 0.59936 0.60236 0.60768 0.61142 0.61505 0.61938 0.62178 0.62788 0.63230 0.63809 0.64052 0.64583 0.65324 0.66514 0.67995 0.69656 0.69764 0.70118 0.72202 0.73144 0.74471 0.76340 0.76425 0.77224 0.78639 0.79397 0.79619 0.80667 0.81030 0.81678 0.82089 0.82337 0.82745 0.82900 0.83866 0.84736 0.85578 0.87074 0.87677 0.88417 0.88910 0.89492 0.90482 0.91333 0.91891 0.92411 0.93502 0.93658 0.94289 0.95355 0.95905 0.97160 0.98096 0.98721 0.99501 1.00723 1.01768 1.03669 1.04084 1.04438 1.04914 1.05204 1.06914 1.08174 1.08501 1.09200 1.10268 1.10611 1.11270 1.12799 1.13708 1.15650 1.16475 1.17193 1.17843 1.20885 1.21320 1.21891 1.23835 1.25563 1.26888 1.28884 1.29156 1.30049 1.30479 1.31283 1.33016 1.33320 1.35181 1.35942 1.36707 1.38886 1.39025 1.39875 1.40561 1.41276 1.42202 1.42419 1.44013 1.44469 1.45098 1.46440 1.46962 1.48643 1.51122 1.53375 1.55465 1.56804 1.58492 1.60379 1.61481 1.65225 1.68754 1.69984 1.72914 1.74807 1.75754 1.75944 1.77289 1.77577 1.78354 1.79350 1.79959 1.80534 1.81276 1.82494 1.83182 1.84052 1.84549 1.85082 1.85381 1.85667 1.86441 1.87276 1.88105 1.88485 1.89168 1.90060 1.90953 1.93334 1.93724 1.94216 1.94911 1.95404 1.96643 1.96792 1.97333 1.97874 1.98077 1.98287 1.99439 2.00172 2.01035 2.02910 2.04399 2.04989 2.06194 2.06979 2.07707 2.07999 2.08792 2.09630 2.10564 2.10940 2.11920 2.12234 2.13951 2.14323 2.15469 2.18408 2.19532 2.22916 2.23350 2.25570 2.26002 2.28126 2.28634 2.29429 2.31019 2.31827 2.33749 2.35347 2.35736 2.37686 2.38764 2.39014 2.41655 2.42125 2.44207 2.44773 2.45137 2.45499 2.47923 2.48217 2.48724 2.49286 2.51161 2.52528 2.54379 2.55496 2.56219 2.57922 2.58275 2.58577 2.59638 2.61067 2.62709 2.64342 2.66095 2.67385 2.67761 2.68193 2.69166 2.71021 2.71368 2.71686 2.73675 2.75323 2.75888 2.77369 2.77870 2.78431 2.79657 2.80651 2.83062 2.85596 2.86467 2.87475 2.91543 2.92206 2.95010 2.96995 3.00119 3.02064 3.03827 3.05599 3.07456 3.09201 3.12911 3.14703 3.16727 3.20150 3.23097 3.24217 3.24463 3.26606 3.29381 3.35130 3.36447 3.36993 3.43960 3.46948 3.48026 3.52660 3.57600 3.79245 3.83849 3.85709 3.93420 3.96275 4.07145 4.09467 4.09917 4.13074 4.14015 4.15647 4.16351 4.18686 4.20171 4.24920 4.26323 4.31345 4.37337 4.38558 4.43904 4.47985 4.49451 4.53091 4.59940 4.61839 4.82572 4.85506 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 S O O O O O O N N 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 1.097978 -0.619292 -0.622372 -0.551609 -0.585936 -0.647939 -0.647393 -0.587785 -0.646866 -0.185517 0.307864 -0.118032 -0.085428 -0.108072 -0.148787 -0.056479 0.538362 0.042763 -0.108965 -0.141047 -0.105003 0.483440 -0.096862 0.473591 -0.374543 0.117302 0.120625 0.119993 0.109683 0.285560 0.100645 0.091162 0.101169 0.097364 0.107961 0.118064 0.124399 -2.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -12.8864 6.6782 3.6825 14.9740 -327.8767 -195.5304 -166.7665 -55.6491 -18.7165 4.9849 -97.8188 34.5274 63.2914 -55.6491 -18.7165 4.9849 -711.7341 78.9513 -8.9656 0.5939 31.9101 0.8952 -75.8033 -8.8804 -9.7387 9.6717 -19072.8547 -2384.7206 -796.2482 -1197.6237 -164.6811 -478.4349 98.8628 65.6573 66.8714 -3564.1028 -3048.1912 -521.3061 161.2898 4.0774 15.9419 0 -1576.2462624 3.76E-9 2.31E-6 -72.7258945,25.6703023,47.0555922,-41.3737283,-13.9152571,3.7061718 C01 [X(C16H12N2O6S1)] -3.823758 2.6436357 1.5815359 -0.000000156 0.000000622 0.000000762 0.000000240 -0.000000871 -0.000000575 -0.000000827 0.000002790 0.000000442 0.000000698 -0.000003125 -0.000002854 -0.000000264 0.000002676 0.000004677 0.000000506 -0.000000488 0.000002532 0.000000810 -0.000001753 0.000001609 -0.000000191 0.000000099 -0.000001455 0.000000387 -0.000000109 0.000003254 -0.000000198 0.000000471 0.000000157 -0.000000132 0.000000129 -0.000000963 0.000000318 -0.000001299 -0.000000848 -0.000000584 0.000002084 0.000000563 0.000000304 -0.000001477 -0.000001407 -0.000000601 0.000001902 0.000000045 -0.000000033 -0.000000950 -0.000002642 0.000000199 -0.000001547 -0.000002184 0.000000090 -0.000000732 -0.000001074 -0.000000336 -0.000000749 -0.000004752 -0.000000126 -0.000000177 -0.000001660 -0.000000584 -0.000000271 -0.000005299 0.000000242 0.000001200 0.000004738 -0.000000468 0.000000026 -0.000003749 0.000000400 -0.000001047 0.000001299 0.000000711 0.000000342 0.000006974 0.000000658 -0.000002505 -0.000001248 -0.000000938 0.000003425 0.000001399 0.000000646 -0.000002826 -0.000002189 -0.000000967 0.000003141 0.000000416 -0.000000554 0.000001308 -0.000000993 -0.000000409 -0.000000986 -0.000005966 -0.000000054 0.000000014 -0.000000412 -0.000000817 -0.000000108 -0.000006949 -0.000000644 0.000000414 -0.000004165 0.000001155 -0.000000922 0.000006875 0.000000497 0.000001530 0.000007989 0.000001022 -0.000000230 0.000007654 348.24599999999975 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;8;9;2;3;4;5;6;7;1;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0O0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.7176,.9335,-.036;4.9803,1.913,-1.1211;5.1861,1.346,1.3139;-2.0446,1.1315,-1.7642;4.645,-1.7121,1.316;-4.0783,-3.1048,.2494;-2.4322,-1.9444,-.7789;-1.2652,.5154,.3122;5.3387,-.484,-.5606;2.9232,.7916,.0573;.1255,.6104,.1687;2.1454,1.2072,-1.0253;2.3034,.2798,1.202;.7552,1.1217,-.9801;.9182,.1918,1.2546;-3.6546,.5215,-.0955;-2.2516,.6928,-.6342;-4.2457,-.7294,.1578;-4.3813,1.7006,.1265;-5.5544,-.7601,.6566;-5.6846,1.6497,.6196;5.2167,-1.5935,.2168;-6.2731,.4112,.8892;-3.519,-2.0501,-.1461;5.8641,-2.8266,-.4129;2.6323,1.6157,-1.9039;2.9087,-.0614,2.0313;.1518,1.4468,-1.8147;.438,-.202,2.1467;-1.5789,.0861,1.1718;-3.918,2.6608,-.0831;-5.989,-1.7357,.847;-6.2351,2.5699,.792;-7.2885,.3621,1.2728;6.4412,-2.5851,-1.3067;6.5118,-3.3126,.3233;5.0818,-3.5462,-.6791; Gaussian 16 GINC-IRON 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 0 348.24599999999975 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;8;9;2;3;4;5;6;7;1;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0O0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.7176,.9335,-.036;4.9803,1.913,-1.1211;5.1861,1.346,1.3139;-2.0446,1.1315,-1.7642;4.645,-1.7121,1.316;-4.0783,-3.1048,.2494;-2.4322,-1.9444,-.7789;-1.2652,.5154,.3122;5.3387,-.484,-.5606;2.9232,.7916,.0573;.1255,.6104,.1687;2.1454,1.2072,-1.0253;2.3034,.2798,1.202;.7552,1.1217,-.9801;.9182,.1918,1.2546;-3.6546,.5215,-.0955;-2.2516,.6928,-.6342;-4.2457,-.7294,.1578;-4.3813,1.7006,.1265;-5.5544,-.7601,.6566;-5.6846,1.6497,.6196;5.2167,-1.5935,.2168;-6.2731,.4112,.8892;-3.519,-2.0501,-.1461;5.8641,-2.8266,-.4129;2.6323,1.6157,-1.9039;2.9087,-.0614,2.0313;.1518,1.4468,-1.8147;.438,-.202,2.1467;-1.5789,.0861,1.1718;-3.918,2.6608,-.0831;-5.989,-1.7357,.847;-6.2351,2.5699,.792;-7.2885,.3621,1.2728;6.4412,-2.5851,-1.3067;6.5118,-3.3126,.3233;5.0818,-3.5462,-.6791; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = -2 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 1 1 1 1 4 5 6 7 8 8 8 9 10 10 11 11 12 12 13 13 14 15 16 16 16 18 18 19 19 20 20 21 21 22 23 25 25 25 2 3 9 10 17 22 24 24 11 17 30 22 12 13 14 15 14 26 15 27 28 29 17 18 19 20 24 21 31 23 32 23 33 25 34 35 36 37 1.4852 1.4872 1.6341 1.8024 1.2297 1.2447 1.2577 1.262 1.4013 1.3785 1.0107 1.3602 1.3964 1.3988 1.4063 1.4081 1.3936 1.0844 1.389 1.0819 1.08 1.087 1.5126 1.4065 1.4027 1.4008 1.5377 1.3944 1.0866 1.3938 1.0849 1.3974 1.0861 1.5285 1.0866 1.0911 1.0944 1.0957 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 9 11 11 17 1 1 1 12 8 8 14 10 10 14 10 10 15 11 11 12 11 11 13 17 17 18 4 4 8 16 16 20 16 16 21 18 18 23 19 19 23 5 5 9 20 20 21 6 6 7 22 22 22 35 35 36 1 1 1 1 1 1 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 3 9 10 9 10 10 17 30 30 22 12 13 13 14 15 15 14 26 26 15 27 27 12 28 28 13 29 29 18 19 19 8 16 16 20 24 24 21 31 31 23 32 32 23 33 33 9 25 25 21 34 34 7 18 18 35 36 37 36 37 37 115.1181 105.6843 105.4182 114.3421 106.7685 109.0691 129.1338 115.0821 114.6123 119.3424 119.4062 120.8213 119.7711 123.553 117.3568 119.0771 120.817 119.3481 119.8276 119.7424 119.6524 120.5952 119.7031 119.379 120.9175 120.8893 119.4727 119.6377 123.6864 116.2115 120.091 123.8006 121.5903 113.8698 118.4353 121.9792 119.5441 120.6298 119.435 119.934 121.5196 117.1544 121.3242 119.6156 119.9296 120.4548 128.5837 118.7824 112.6214 119.698 120.1927 120.1083 127.6547 116.6086 115.7324 112.5199 109.3809 109.1187 109.6554 108.8993 107.1167 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 3 10 2 2 3 3 9 9 17 17 30 30 11 11 30 30 1 1 1 1 13 13 1 1 12 12 8 8 15 15 8 8 14 14 10 10 26 26 10 10 27 27 18 18 19 19 17 17 19 19 17 17 18 18 16 16 24 24 16 16 20 20 16 16 31 31 18 18 32 32 19 19 33 33 5 5 5 9 9 9 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 8 8 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 9 9 9 10 10 10 10 10 10 11 11 11 11 17 17 17 17 22 22 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 24 24 24 24 21 21 21 21 23 23 23 23 23 23 23 23 25 25 25 25 25 25 22 22 22 12 13 12 13 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00033 0.00202 0.00329 0.00497 0.00543 0.00759 0.00989 0.01085 0.01505 0.01731 0.01760 0.01769 0.01871 0.01968 0.02014 0.02163 0.02248 0.02290 0.02382 0.02539 0.02670 0.02708 0.02747 0.02828 0.02969 0.03304 0.03503 0.04819 0.05157 0.05765 0.05791 0.10466 0.10913 0.11196 0.11409 0.11597 0.11776 0.11983 0.12255 0.12433 0.12586 0.12854 0.13080 0.13287 0.13796 0.14098 0.16148 0.17140 0.17346 0.17996 0.18325 0.18600 0.18750 0.18926 0.19215 0.19663 0.20020 0.20261 0.20613 0.21245 0.22406 0.22748 0.23014 0.23087 0.26596 0.26808 0.28271 0.30269 0.30763 0.32379 0.33632 0.33751 0.34304 0.35007 0.35183 0.35596 0.35708 0.35947 0.36013 0.36144 0.36650 0.36675 0.37069 0.37484 0.38843 0.40207 0.41480 0.41646 0.42994 0.44025 0.46193 0.46712 0.46816 0.46957 0.47487 0.50222 0.50526 0.51493 0.53785 0.54225 0.55403 0.57872 0.73819 0.75098 0.79119 Angle between quadratic step and forces= 82.49 degrees. 1 2 0.00000849 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 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 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 2.80662 2.81046 3.08797 3.40603 2.32387 2.35207 2.37673 2.38490 2.64801 2.60498 1.90994 2.57047 2.63874 2.64332 2.65751 2.66096 2.63346 2.04917 2.62480 2.04455 2.04087 2.05405 2.85840 2.65797 2.65076 2.64720 2.90583 2.63504 2.05333 2.63381 2.05018 2.64079 2.05244 2.88837 2.05335 2.06180 2.06804 2.07066 2.00919 1.84454 1.83990 1.99565 1.86346 1.90361 2.25381 2.00856 2.00036 2.08292 2.08403 2.10873 2.09040 2.15641 2.04826 2.07829 2.10865 2.08302 2.09139 2.08990 2.08833 2.10478 2.08921 2.08356 2.11041 2.10992 2.08519 2.08807 2.15873 2.02827 2.09598 2.16073 2.12215 1.98740 2.06709 2.12894 2.08644 2.10539 2.08453 2.09324 2.12092 2.04473 2.11751 2.08769 2.09317 2.10233 2.24421 2.07314 1.96561 2.08912 2.09776 2.09629 2.22799 2.03520 2.01991 1.96384 1.90906 1.90448 1.91385 1.90065 1.86954 -3.11170 0.94343 -1.14109 0.32910 -2.80489 2.47389 -0.66010 -1.64455 1.50464 0.17946 -2.98539 3.09102 -0.07383 -0.15825 -3.12990 -3.07069 0.24084 0.03435 -3.13032 -3.13165 -0.00725 0.00242 3.12682 3.13120 -0.03035 -0.00276 3.11887 3.11661 -0.02054 -0.00134 -3.13849 -3.11842 0.01943 0.00099 3.13885 -0.00035 3.13673 -3.12467 0.01241 0.00107 -3.13679 -3.12037 0.02496 1.95091 -1.35643 -1.16944 1.80641 -3.14099 -0.04045 -0.02143 3.07911 3.13971 -0.00886 0.01854 -3.13003 0.01133 -3.13883 -3.09024 0.04279 3.01334 -0.14039 -0.16975 2.95971 -0.00490 3.13620 -3.13949 0.00162 0.00205 3.13730 -3.13062 0.00463 -0.00536 -3.14062 3.13672 0.00146 -3.01541 -0.88382 1.15616 0.14676 2.27835 -1.96486 -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 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 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -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 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 2.80662 2.81046 3.08797 3.40602 2.32387 2.35207 2.37673 2.38490 2.64801 2.60498 1.90994 2.57047 2.63874 2.64332 2.65751 2.66096 2.63346 2.04917 2.62480 2.04455 2.04087 2.05405 2.85840 2.65797 2.65076 2.64720 2.90583 2.63504 2.05333 2.63381 2.05018 2.64079 2.05244 2.88837 2.05335 2.06180 2.06804 2.07066 2.00919 1.84454 1.83990 1.99565 1.86346 1.90361 2.25381 2.00856 2.00036 2.08292 2.08403 2.10873 2.09040 2.15641 2.04826 2.07829 2.10865 2.08302 2.09139 2.08990 2.08833 2.10478 2.08921 2.08356 2.11041 2.10992 2.08519 2.08807 2.15873 2.02827 2.09598 2.16073 2.12215 1.98740 2.06709 2.12894 2.08644 2.10539 2.08453 2.09324 2.12092 2.04473 2.11751 2.08769 2.09317 2.10233 2.24421 2.07314 1.96561 2.08912 2.09776 2.09629 2.22799 2.03520 2.01991 1.96384 1.90906 1.90448 1.91385 1.90065 1.86954 -3.11170 0.94343 -1.14110 0.32910 -2.80489 2.47389 -0.66011 -1.64455 1.50464 0.17946 -2.98540 3.09102 -0.07383 -0.15825 -3.12990 -3.07070 0.24084 0.03435 -3.13032 -3.13165 -0.00725 0.00242 3.12682 3.13120 -0.03035 -0.00276 3.11887 3.11661 -0.02054 -0.00134 -3.13849 -3.11843 0.01943 0.00099 3.13885 -0.00035 3.13673 -3.12467 0.01241 0.00107 -3.13679 -3.12037 0.02496 1.95091 -1.35643 -1.16944 1.80640 -3.14099 -0.04045 -0.02143 3.07911 3.13971 -0.00886 0.01854 -3.13003 0.01133 -3.13883 -3.09024 0.04279 3.01334 -0.14039 -0.16974 2.95971 -0.00490 3.13620 -3.13948 0.00162 0.00205 3.13730 -3.13062 0.00463 -0.00536 -3.14062 3.13672 0.00146 -3.01542 -0.88383 1.15615 0.14675 2.27834 -1.96486 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000045 0.000008 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -7.604501e-13 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 1 1 1 1 4 5 6 7 8 8 8 9 10 10 11 11 12 12 13 13 14 15 16 16 16 18 18 19 19 20 20 21 21 22 23 25 25 25 2 3 9 10 17 22 24 24 11 17 30 22 12 13 14 15 14 26 15 27 28 29 17 18 19 20 24 21 31 23 32 23 33 25 34 35 36 37 1.4852 1.4872 1.6341 1.8024 1.2297 1.2447 1.2577 1.262 1.4013 1.3785 1.0107 1.3602 1.3964 1.3988 1.4063 1.4081 1.3936 1.0844 1.389 1.0819 1.08 1.087 1.5126 1.4065 1.4027 1.4008 1.5377 1.3944 1.0866 1.3938 1.0849 1.3974 1.0861 1.5285 1.0866 1.0911 1.0944 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 9 11 11 17 1 1 1 12 8 8 14 10 10 14 10 10 15 11 11 12 11 11 13 17 17 18 4 4 8 16 16 20 16 16 21 18 18 23 19 19 23 5 5 9 20 20 21 6 6 7 22 22 22 35 35 36 1 1 1 1 1 1 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 3 9 10 9 10 10 17 30 30 22 12 13 13 14 15 15 14 26 26 15 27 27 12 28 28 13 29 29 18 19 19 8 16 16 20 24 24 21 31 31 23 32 32 23 33 33 9 25 25 21 34 34 7 18 18 35 36 37 36 37 37 115.1181 105.6843 105.4182 114.3421 106.7685 109.0691 129.1338 115.0821 114.6123 119.3424 119.4062 120.8213 119.7711 123.553 117.3568 119.0771 120.817 119.3481 119.8276 119.7424 119.6524 120.5952 119.7031 119.379 120.9175 120.8893 119.4727 119.6377 123.6864 116.2115 120.091 123.8006 121.5903 113.8698 118.4353 121.9792 119.5441 120.6298 119.435 119.934 121.5196 117.1544 121.3242 119.6156 119.9296 120.4548 128.5837 118.7824 112.6214 119.698 120.1927 120.1083 127.6547 116.6086 115.7324 112.5199 109.3809 109.1187 109.6554 108.8993 107.1167 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 3 10 2 2 3 3 9 9 17 17 30 30 11 11 30 30 1 1 1 1 13 13 1 1 12 12 8 8 15 15 8 8 14 14 10 10 26 26 10 10 27 27 18 18 19 19 17 17 19 19 17 17 18 18 16 16 24 24 16 16 20 20 16 16 31 31 18 18 32 32 19 19 33 33 5 5 5 9 9 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 8 8 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 9 9 9 10 10 10 10 10 10 11 11 11 11 17 17 17 17 22 22 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 24 24 24 24 21 21 21 21 23 23 23 23 23 23 23 23 25 25 25 25 25 22 22 22 12 13 12 13 12 13 14 15 14 15 4 16 4 16 5 25 14 26 14 26 15 27 15 27 12 28 12 28 13 29 13 29 11 28 11 28 11 29 11 29 4 8 4 8 20 24 20 24 21 31 21 31 23 32 23 32 6 7 6 7 23 33 23 33 21 34 21 34 20 34 20 34 35 36 37 35 36 -178.2872 54.0544 -65.3799 18.856 -160.7085 141.7433 -37.8212 -94.2257 86.2098 10.2823 -171.0504 177.1024 -4.2303 -9.0669 -179.3299 -175.9378 13.7992 1.9679 -179.3542 -179.4306 -0.4155 0.1385 179.1536 179.4048 -1.7388 -0.1582 178.6982 178.5687 -1.1769 -0.077 -179.8225 -178.6726 1.1135 0.0566 179.8428 -0.02 179.7215 -179.0304 0.7111 0.0611 -179.7246 -178.7843 1.4299 111.779 -77.7176 -67.0039 103.4995 -179.9657 -2.3178 -1.2278 176.4201 179.8919 -0.5078 1.0624 -179.3372 0.6492 -179.8416 -177.0575 2.4517 172.6517 -8.0439 -9.7258 169.5786 -0.2809 179.6912 -179.8793 0.0929 0.1173 179.7539 -179.3715 0.2651 -0.3073 -179.9442 179.7208 0.0838 -172.7703 -50.6393 66.2429 8.4088 130.5399 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 37 37 37 1.00e+00 60 F 0.000000 1.485200 0.000000 1.487231 2.508567 0.000000 6.982313 7.097413 7.861545 0.000000 2.971993 4.381054 3.105627 7.894577 0.000000 9.682861 10.445850 10.333102 5.112449 8.897957 0.000000 7.742950 8.363098 8.558320 3.252992 7.384375 2.261394 0.000000 6.007478 6.558504 6.581262 2.301865 6.395289 4.585111 2.933013 0.000000 1.634084 2.487615 2.624027 7.653189 2.347584 9.808442 7.909937 6.735866 0.000000 1.802391 2.622559 2.647109 5.302114 3.288984 8.015009 6.071641 4.205245 2.800593 0.000000 4.608031 5.189393 5.240513 2.952410 5.209302 5.610818 3.737161 1.401266 5.376567 2.805832 0.000000 2.769461 2.923042 3.838915 4.255272 4.500281 7.678085 5.563017 3.728205 3.643287 1.396361 2.421121 0.000000 2.790824 3.902622 3.075691 5.331831 3.076348 7.286180 5.594270 3.685344 3.592125 1.398783 2.433163 2.417869 0.000000 4.077684 4.300914 4.994614 2.907485 5.332308 6.537410 4.427229 2.473768 4.874735 2.426031 1.406293 1.393566 2.804882 0.000000 4.080639 5.010748 4.421694 4.332906 4.185484 6.069841 4.463537 2.399958 4.826280 2.411144 1.408120 2.781212 1.388986 2.425941 0.000000 8.382574 8.806271 8.990306 2.397711 8.710082 3.667222 2.835820 2.423991 9.061323 6.585178 3.790367 5.913954 6.102430 4.537524 4.779323 0.000000 6.998992 7.350301 7.716361 1.229738 7.559806 4.305744 2.647295 1.378495 7.681378 5.221789 2.510385 4.444237 4.928510 3.056869 3.723732 1.512601 0.000000 9.118313 9.681806 9.726435 3.464426 9.019520 2.383021 2.375367 3.233695 9.614433 7.329191 4.571915 6.782052 6.708120 5.452543 5.358830 1.406537 2.574172 0.000000 9.132635 9.446780 9.647383 3.059275 9.722969 4.816503 4.231384 3.339092 9.986161 7.361216 4.636955 6.645885 6.918118 5.286134 5.624357 1.402722 2.475862 2.434005 0.000000 10.433660 11.012952 10.964771 4.664461 10.264913 2.800394 3.634737 4.488033 10.964353 8.639238 5.863178 8.123125 7.944967 6.784555 6.569419 2.411869 3.832122 1.400839 2.777042 0.000000 10.447433 10.809262 10.897148 4.381930 10.885216 5.032127 5.044942 4.573030 11.289786 8.668774 5.919503 8.013139 8.125492 6.656488 6.791550 2.430037 3.777983 2.818499 1.394405 2.413560 0.000000 2.588217 3.760523 3.137685 8.004746 1.244660 9.417147 7.721383 6.816982 1.360233 3.312704 5.547996 4.338191 3.601014 5.358180 4.768857 9.125314 7.856677 9.501953 10.147963 10.812214 11.380655 0.000000 11.041934 11.529790 11.505156 5.043816 11.130846 4.193864 4.804573 5.042124 11.736160 9.241713 6.442090 8.670051 8.583165 7.307241 7.203873 2.799681 4.309564 2.438504 2.413117 1.393750 1.397445 11.682743 0.000000 8.760999 9.428389 9.457483 3.861905 8.300771 1.257710 1.262035 3.445428 9.004624 7.044024 4.523190 6.593009 6.414442 5.387382 5.164910 2.575613 3.060660 1.537699 3.858137 2.539917 4.354805 8.755136 3.835978 0.000000 3.949064 4.873067 4.566385 8.946473 2.391093 9.968332 8.351061 7.907025 2.405369 4.686251 6.714403 5.520480 4.993617 6.481656 6.029416 10.095375 8.848735 10.340775 11.214046 11.653133 12.428835 1.528458 12.628941 9.418932 0.000000 2.881406 2.492796 4.116841 4.703982 5.049069 8.482530 6.291998 4.616538 3.679361 2.147075 3.404486 1.084374 3.396981 2.149688 3.865474 6.632761 5.130008 7.553659 7.302117 8.900714 8.691427 4.634149 9.410581 7.373364 5.692252 0.000000 2.921643 4.257670 2.771704 6.353254 2.500299 7.826604 6.321997 4.550736 3.577937 2.150493 3.415702 3.396329 1.081929 3.886648 2.151649 6.923894 5.856852 7.425728 7.738021 8.602392 8.874988 3.311632 9.264601 7.071842 4.728127 4.286586 0.000000 4.926845 4.900306 5.928146 2.219456 6.322145 6.547680 4.387494 2.720153 5.674954 3.408023 2.152717 2.157535 3.884835 1.079982 3.403403 4.277943 2.781834 5.288192 4.937790 6.598350 6.326994 6.246922 7.047200 5.337327 7.270341 2.487890 4.966614 0.000000 4.936430 5.981980 5.063036 4.820493 4.546340 5.694189 4.453472 2.604059 5.605854 3.395450 2.161104 3.868162 2.145681 3.410253 1.086954 4.722411 3.970981 5.115809 5.561241 6.200081 6.576303 5.338219 6.855427 4.932618 6.548463 4.952405 2.477316 4.300426 0.000000 6.467013 7.184534 6.882793 3.151154 6.480054 4.156926 2.942132 1.010699 7.153945 4.691329 2.045925 4.466988 3.887162 3.339268 2.500626 2.470709 2.020462 2.967365 3.398947 4.097083 4.427957 7.064903 4.713956 3.172409 8.148175 5.434469 4.571501 3.710235 2.258647 0.000000 8.806786 8.989816 9.304078 2.945356 9.716247 5.777446 4.888747 3.434645 9.787993 7.093404 4.540626 6.305987 6.784270 5.001230 5.592299 2.155536 2.637003 3.414579 1.086577 3.863608 2.153397 10.081282 3.398926 4.728179 11.220977 6.878560 7.647532 4.586472 5.669468 3.698017 0.000000 11.069558 11.726543 11.601643 5.531526 10.644335 2.425276 3.916357 5.259993 11.483228 9.297209 6.584135 8.850652 8.541122 7.548947 7.182613 3.381202 4.696750 2.127582 3.861605 1.084910 3.406664 11.224276 2.166052 2.680651 11.969636 9.650210 9.130942 7.410969 6.734108 4.782640 4.948106 0.000000 11.105184 11.396362 11.498492 5.115106 11.704159 6.094970 6.108109 5.399222 12.046125 9.358283 6.684690 8.682865 8.849759 7.355396 7.552376 3.412136 4.628810 3.904581 2.152957 3.401572 1.086102 12.198724 2.161262 5.440738 13.302817 9.317181 9.595225 6.989202 7.351840 5.290937 2.478505 4.313043 0.000000 12.090773 12.596054 12.513493 6.108576 12.112559 4.834511 5.754457 6.101397 12.787680 10.292818 7.499880 9.746497 9.592511 8.387716 8.208482 3.886251 5.395970 3.419594 3.399613 2.155561 2.157991 12.701213 1.086584 4.694846 13.638233 10.492210 10.234159 8.128212 7.796293 5.717238 4.299161 2.504261 2.493017 0.000000 4.119053 4.733088 4.888416 9.275282 3.296584 10.646715 8.912136 8.463017 2.487407 5.063492 7.230297 5.737193 5.623468 6.795462 6.691518 10.632233 9.314648 10.945259 11.728121 12.291445 12.987704 2.191808 13.245905 10.041861 1.091060 5.701877 5.476410 7.488099 7.324220 8.809112 11.676094 12.643952 13.844444 14.277492 0.000000 4.623639 5.633748 4.943822 9.865009 2.651779 10.592374 9.114860 8.668015 3.187252 5.458279 7.496598 6.427526 5.602509 7.382434 6.666117 10.873426 9.682831 11.064497 11.992923 12.337664 13.170573 2.154984 13.328154 10.120779 1.094359 6.655745 5.144935 8.226346 7.063374 8.816444 12.026118 12.610664 14.046591 14.312715 1.786413 0.000000 4.540277 5.478016 5.283599 8.593197 2.745038 9.217645 7.683458 7.600208 3.075267 4.900808 6.523917 5.597978 5.088845 6.371767 5.920154 9.654634 8.470552 9.779409 10.850270 11.075862 12.024961 2.152657 12.126596 8.746202 1.095748 5.843404 4.920679 7.108085 6.382312 7.809232 10.948932 11.321162 12.947726 13.119091 1.779200 1.761858 0.000000 0.4946629 0.0810534 0.0746995 1 -1576.24626236 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111 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 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 3.24D-14 1.00D-09 XBig12= 3.32D+02 5.90D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 3.24D-14 1.00D-09 XBig12= 5.47D+01 1.20D+00. 111 vectors produced by pass 2 Test12= 3.24D-14 1.00D-09 XBig12= 3.83D-01 5.90D-02. 111 vectors produced by pass 3 Test12= 3.24D-14 1.00D-09 XBig12= 2.67D-03 5.42D-03. 111 vectors produced by pass 4 Test12= 3.24D-14 1.00D-09 XBig12= 8.18D-06 2.62D-04. 107 vectors produced by pass 5 Test12= 3.24D-14 1.00D-09 XBig12= 1.12D-08 8.04D-06. 36 vectors produced by pass 6 Test12= 3.24D-14 1.00D-09 XBig12= 1.21D-11 2.76D-07. 3 vectors produced by pass 7 Test12= 3.24D-14 1.00D-09 XBig12= 1.16D-14 6.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 701 with 114 vectors. Isotropic polarizability for W= 0.000000 290.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT10437.100S 2026-05-19T12:37:01.000 -19.05987 -19.05790 -14.36872 -14.29010 -10.29492 -10.26119 -10.24657 -10.23979 -10.20258 -10.19552 -10.19522 -10.19459 -10.19239 -10.19052 -10.18864 -10.18697 -10.18607 -10.18234 -10.18000 -10.16762 -8.10190 -6.06668 -6.06578 -6.06558 -1.07016 -1.03519 -0.99376 -0.99125 -0.95701 -0.93808 -0.90381 -0.85700 -0.85182 -0.84561 -0.76623 -0.74930 -0.74125 -0.74082 -0.71567 -0.66097 -0.62552 -0.61912 -0.60479 -0.59182 -0.56443 -0.53989 -0.53652 -0.52215 -0.49117 -0.47285 -0.46151 -0.45412 -0.44726 -0.44566 -0.43863 -0.42900 -0.42477 -0.42057 -0.41870 -0.41706 -0.41193 -0.40122 -0.39976 -0.39149 -0.38194 -0.38020 -0.37372 -0.36447 -0.35358 -0.34721 -0.34531 -0.33960 -0.33791 -0.32795 -0.30808 -0.29682 -0.28278 -0.27044 -0.26270 -0.25514 -0.24978 -0.24372 -0.23952 -0.23272 -0.22153 -0.21784 -0.21546 -0.21102 -0.20058 -0.02456 -0.01060 -0.00346 -0.00194 0.03664 0.04947 0.09139 0.10278 0.10744 0.11128 0.12172 0.13290 0.14444 0.15029 0.15838 0.16453 0.17022 0.17824 0.18242 0.18499 0.19518 0.19553 0.19706 0.20943 0.21795 0.23449 0.24915 0.25934 0.26320 0.28786 0.29580 0.30702 0.31549 0.32267 0.32398 0.33625 0.34458 0.36316 0.36457 0.37708 0.38233 0.39463 0.40703 0.42886 0.44032 0.44218 0.47217 0.49926 0.51140 0.52459 0.52762 0.52900 0.54376 0.55648 0.55716 0.56164 0.56747 0.56936 0.57164 0.57594 0.58512 0.58870 0.59165 0.59936 0.60236 0.60768 0.61142 0.61505 0.61938 0.62178 0.62788 0.63230 0.63809 0.64052 0.64583 0.65324 0.66514 0.67995 0.69656 0.69764 0.70118 0.72202 0.73144 0.74471 0.76340 0.76425 0.77224 0.78639 0.79397 0.79619 0.80667 0.81030 0.81678 0.82089 0.82337 0.82745 0.82900 0.83866 0.84736 0.85578 0.87074 0.87677 0.88417 0.88910 0.89492 0.90482 0.91333 0.91891 0.92411 0.93502 0.93658 0.94289 0.95355 0.95905 0.97160 0.98096 0.98721 0.99501 1.00723 1.01768 1.03669 1.04084 1.04438 1.04914 1.05204 1.06914 1.08174 1.08501 1.09200 1.10268 1.10611 1.11270 1.12799 1.13708 1.15650 1.16475 1.17193 1.17843 1.20885 1.21320 1.21891 1.23835 1.25563 1.26888 1.28884 1.29156 1.30049 1.30479 1.31283 1.33016 1.33320 1.35181 1.35942 1.36707 1.38886 1.39025 1.39875 1.40561 1.41276 1.42202 1.42419 1.44013 1.44469 1.45098 1.46440 1.46962 1.48643 1.51122 1.53375 1.55465 1.56804 1.58492 1.60379 1.61481 1.65225 1.68754 1.69984 1.72914 1.74807 1.75754 1.75944 1.77289 1.77577 1.78354 1.79350 1.79959 1.80534 1.81276 1.82494 1.83182 1.84052 1.84549 1.85082 1.85381 1.85667 1.86441 1.87276 1.88105 1.88485 1.89168 1.90060 1.90953 1.93334 1.93724 1.94216 1.94911 1.95404 1.96643 1.96792 1.97333 1.97874 1.98077 1.98287 1.99439 2.00172 2.01035 2.02910 2.04399 2.04989 2.06194 2.06979 2.07707 2.07999 2.08792 2.09630 2.10564 2.10940 2.11920 2.12234 2.13951 2.14323 2.15469 2.18408 2.19532 2.22916 2.23350 2.25570 2.26002 2.28126 2.28634 2.29429 2.31019 2.31827 2.33749 2.35347 2.35736 2.37686 2.38764 2.39014 2.41655 2.42125 2.44207 2.44773 2.45137 2.45499 2.47923 2.48217 2.48724 2.49286 2.51161 2.52528 2.54379 2.55496 2.56219 2.57922 2.58275 2.58577 2.59638 2.61067 2.62709 2.64342 2.66095 2.67385 2.67761 2.68193 2.69166 2.71021 2.71368 2.71686 2.73675 2.75323 2.75888 2.77369 2.77870 2.78431 2.79657 2.80651 2.83062 2.85596 2.86467 2.87475 2.91543 2.92206 2.95010 2.96995 3.00119 3.02064 3.03827 3.05599 3.07456 3.09201 3.12911 3.14703 3.16727 3.20150 3.23097 3.24217 3.24463 3.26606 3.29381 3.35130 3.36447 3.36993 3.43960 3.46947 3.48026 3.52660 3.57600 3.79245 3.83849 3.85709 3.93420 3.96275 4.07145 4.09467 4.09917 4.13074 4.14015 4.15647 4.16351 4.18686 4.20171 4.24920 4.26323 4.31345 4.37337 4.38558 4.43904 4.47985 4.49451 4.53091 4.59940 4.61839 4.82572 4.85506 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 S O O O O O O N N 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 1.097979 -0.619292 -0.622372 -0.551609 -0.585936 -0.647940 -0.647392 -0.587785 -0.646865 -0.185517 0.307864 -0.118032 -0.085428 -0.108073 -0.148787 -0.056478 0.538362 0.042763 -0.108965 -0.141048 -0.105003 0.483439 -0.096862 0.473591 -0.374543 0.117302 0.120625 0.119993 0.109683 0.285560 0.100645 0.091162 0.101169 0.097364 0.107961 0.118064 0.124399 -2.00000 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 S O O O O O O N N C C C C C C C C C C C C C C C C 1.097979 -0.619292 -0.622372 -0.551609 -0.585936 -0.647940 -0.647392 -0.302225 -0.646865 -0.185517 0.307864 -0.000730 0.035197 0.011920 -0.039104 -0.056478 0.538362 0.042763 -0.008320 -0.049886 -0.003834 0.483439 0.000502 0.473591 -0.024119 -2.00000 396.474 -8.686 261.267 -31.798 -34.063 212.784 418.258 2.197 316.846 -41.682 -53.262 295.090 -8.2681 -0.0024 -0.0023 -0.0022 4.6963 5.5437 13.7579 20.6760 34.7501 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.0386 20.5836 34.0921 46.3083 56.8726 62.4102 71.6994 92.3191 95.6326 110.6484 116.2006 145.3756 160.2935 173.0977 182.8394 226.5220 240.8840 270.0515 304.6854 329.0088 352.0424 359.1297 365.0897 388.0730 399.9391 422.4930 434.8420 451.5243 496.5833 517.7973 540.5311 547.0712 570.7009 576.2712 627.6607 637.7409 644.9664 658.3449 673.9210 707.0075 720.2140 722.0129 733.0224 780.1488 791.3306 811.9832 827.5495 829.9258 855.3609 861.8832 900.4810 905.6287 954.5379 967.9386 975.3394 988.1352 1001.5665 1022.5534 1029.1944 1052.0907 1056.2390 1071.4523 1092.0892 1117.4530 1124.8525 1140.5339 1170.5316 1177.5435 1203.8601 1218.3663 1255.0113 1279.4515 1290.1325 1317.2663 1326.5846 1344.0456 1357.2594 1382.7387 1389.3920 1432.1713 1474.9882 1477.3012 1487.0699 1507.7303 1533.1773 1543.3632 1617.4739 1630.8202 1644.4935 1648.1096 1657.8845 1701.1985 1737.3783 3049.2074 3113.8025 3152.0696 3178.2693 3182.5407 3185.8496 3201.0991 3210.7037 3216.5865 3250.3583 3266.5958 3623.6685 7.1191 7.4490 4.8114 6.3404 3.0573 4.3096 1.5916 5.4465 7.1763 5.1715 8.9860 6.8421 7.3547 7.3208 9.0353 6.2957 6.6432 6.6622 9.1016 8.4244 4.5245 6.9018 6.5450 6.9673 8.6279 3.1615 3.9078 7.7237 4.6392 6.2154 6.0583 3.2049 1.6655 2.8919 5.1480 3.6221 6.4107 6.1138 6.7670 4.1682 6.4858 4.6526 4.6272 2.7799 4.6206 3.1951 6.2108 1.5409 4.7042 1.4116 1.5972 5.1374 1.3019 1.3694 5.3755 1.2910 1.2758 1.9934 2.7301 1.7730 2.3480 6.9580 4.2113 3.9405 1.9540 1.4636 2.0307 1.1447 1.1855 15.9047 2.2396 2.5135 2.0701 4.6935 1.3712 7.9012 8.0439 12.2649 1.3569 2.9410 2.2107 1.0948 1.0498 2.6086 2.2795 2.2421 6.3647 4.7334 5.8764 5.5116 10.0678 12.0922 8.1594 1.0370 1.0998 1.1036 1.0855 1.0905 1.0902 1.0949 1.0938 1.0901 1.0917 1.0921 1.0772 0.0007 0.0019 0.0033 0.0080 0.0058 0.0099 0.0048 0.0273 0.0387 0.0373 0.0715 0.0852 0.1113 0.1292 0.1780 0.1903 0.2271 0.2863 0.4978 0.5373 0.3304 0.5245 0.5140 0.6182 0.8131 0.3325 0.4354 0.9278 0.6740 0.9818 1.0429 0.5651 0.3196 0.5658 1.1949 0.8680 1.5712 1.5612 1.8108 1.2276 1.9822 1.4290 1.4649 0.9969 1.7048 1.2411 2.5060 0.6253 2.0278 0.6178 0.7630 2.4825 0.6989 0.7559 3.0128 0.7427 0.7540 1.2280 1.7038 1.1563 1.5434 4.7063 2.9593 2.8991 1.4567 1.1217 1.6393 0.9352 1.0123 13.9102 2.0783 2.4243 2.0301 4.7984 1.4218 8.4095 8.7305 13.8164 1.5433 3.5541 2.8337 1.4078 1.3677 3.4938 3.1570 3.1467 9.8108 7.4171 9.3633 8.8206 16.3040 20.6189 14.5111 5.6807 6.2828 6.4603 6.4607 6.5078 6.5194 6.6106 6.6431 6.6450 6.7954 6.8662 8.3339 8.5720 6.9527 2.8679 0.0792 2.2762 2.0260 2.4124 8.6360 7.6612 6.4405 8.5151 1.7169 5.3517 13.0059 4.2046 29.7382 6.4273 1.2314 3.5673 11.4159 6.5683 25.8556 13.9414 0.7353 24.2061 0.1853 2.4642 5.5540 21.2638 31.9064 60.5494 111.7292 89.3248 67.9708 32.4278 16.8958 15.4035 159.0571 58.0877 42.3927 17.8482 4.0671 55.3197 151.5759 273.1910 3.0285 30.8117 60.8632 32.6428 23.2587 4.2423 32.6575 3.6675 1.7657 19.2563 1.1267 0.9942 15.4314 30.2880 23.6429 20.8409 340.4778 20.0870 218.7303 127.7997 67.0853 5.0735 7.1819 30.0012 296.4546 73.6955 211.3196 73.4301 581.2871 38.7334 3.9235 310.9979 489.1825 88.8713 164.1129 4.6115 30.1200 8.6252 2.7004 54.8647 928.5776 28.5430 147.5638 94.8446 58.4002 518.8238 731.5209 299.0278 21.8104 27.2446 32.3891 0.6439 21.0587 25.8562 38.0602 26.1874 2.7810 2.8002 3.0983 40.8465 -0.00 0.03 0.07 -0.01 0.12 0.15 -0.03 -0.07 0.11 0.03 -0.07 -0.04 0.03 -0.08 -0.15 -0.04 0.03 0.27 -0.03 -0.09 0.14 -0.00 -0.06 -0.02 0.04 0.09 -0.04 0.00 -0.02 0.04 0.00 -0.06 -0.01 0.01 0.03 0.05 -0.01 -0.09 0.00 0.01 0.00 0.02 -0.01 -0.11 -0.02 -0.00 -0.01 -0.05 0.01 -0.05 -0.03 -0.02 0.02 0.04 0.00 0.02 -0.17 -0.03 0.07 0.00 -0.01 0.07 -0.20 0.04 0.02 -0.14 -0.03 0.10 -0.11 -0.03 -0.02 0.16 0.07 0.08 -0.23 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