Gaussian 16 GINC-SANTANA SGERVASONI NEW-compound opt 6-31G** ES64L-G16RevA.03 2-Dec-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 33 33 (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 280.2183999999998 -1 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;5;6;7;8;2;3;4;1;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nS0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.48,-2.184,-.253;2.538,-2.755,-1.077;1.158,-2.798,1.029;-2.551,1.986,-1.31;.054,-2.045,-1.204;-1.598,-1.605,.421;-2.901,.421,.365;2.752,3.536,.755;1.853,-.504,.043;1.33,.139,1.165;2.674,.194,-.842;-.994,-1.149,-.67;1.628,1.481,1.401;2.973,1.536,-.606;2.45,2.18,.516;-1.23,.016,-1.319;-2.221,.784,-.743;-2.543,-.767,.887;-3.272,-1.201,2.114;-3.579,2.734,-.672;.692,-.383,1.872;3.087,-.285,-1.726;1.215,1.972,2.279;3.612,2.07,-1.304;-.697,.329,-2.207;-4.09,-.516,2.354;-3.694,-2.2,1.967;-2.584,-1.23,2.964;2.372,4.004,1.567;3.346,4.044,.113;-3.724,3.659,-1.239;-3.292,3.006,.349;-4.526,2.184,-.678; g16 /usr/local/g16/l1.exe "/home/sgervasoni/sulfametomidine_-1/geom/Gau-585683.inp" -scrdir="/home/sgervasoni/sulfametomidine_-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 1 1 1 1 4 4 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 16 16 18 19 19 19 20 20 20 2 3 5 9 17 20 12 12 18 17 18 15 29 30 10 11 13 21 14 22 16 15 23 15 24 17 25 19 26 27 28 31 32 33 1.4575 1.4575 1.7197 1.7462 1.3694 1.4224 1.4786 1.3278 1.3463 1.3498 1.3461 1.4096 1.0113 1.0115 1.3949 1.3944 1.3948 1.086 1.395 1.087 1.3543 1.3955 1.0874 1.3954 1.0866 1.3797 1.0819 1.4918 1.0936 1.0944 1.0939 1.0946 1.0949 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 5 17 1 12 17 15 15 29 1 1 10 9 9 13 9 9 14 5 5 6 10 10 15 11 11 15 8 8 13 12 12 17 4 4 7 6 6 7 18 18 18 26 26 27 4 4 4 31 31 32 1 1 1 1 1 1 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 3 5 9 5 9 9 20 12 18 18 29 30 30 10 11 11 13 21 21 14 22 22 6 16 16 15 23 23 15 24 24 13 14 14 17 25 25 7 16 16 7 19 19 26 27 28 27 28 28 31 32 33 32 33 33 119.5123 108.7207 108.5232 109.7118 107.662 101.1343 116.7455 115.9127 112.9514 114.9416 120.0521 120.0882 119.8592 119.9827 119.9848 120.0325 119.9664 121.489 118.5441 120.0239 121.2841 118.6908 114.2709 118.1459 127.5829 120.031 119.3337 120.6353 119.9783 119.3499 120.6717 120.033 119.9991 119.9679 113.824 123.8021 122.3738 117.0363 119.2632 123.7005 126.9995 116.5287 116.4718 111.3345 110.0921 109.845 108.2297 108.4521 108.8254 107.9256 111.0666 111.0012 107.9284 107.8795 110.8878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 3 9 2 2 3 3 5 5 20 20 17 17 17 1 1 18 18 12 12 18 18 17 17 29 29 30 30 1 1 11 11 1 1 10 10 9 9 21 21 9 9 22 22 5 5 6 6 10 10 23 23 11 11 24 24 12 12 25 25 6 6 6 7 7 7 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 5 5 5 9 9 9 9 9 9 17 17 20 20 20 12 12 12 12 18 18 17 17 18 18 15 15 15 15 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 19 19 12 12 12 10 11 10 11 10 11 7 16 31 32 33 6 16 5 16 7 19 4 16 6 19 13 14 13 14 13 21 13 21 14 22 14 22 15 23 15 23 15 24 15 24 17 25 17 25 8 14 8 14 8 13 8 13 4 7 4 7 26 27 28 26 27 28 -163.2673 64.3623 -49.1524 -155.7271 24.2444 -25.0416 154.93 90.0099 -90.0186 0.0624 -179.9625 179.9824 61.8629 -61.9949 -69.6925 110.1272 179.7712 -0.0282 0.0676 -179.9195 179.9964 0.0224 -0.0657 179.9214 -0.11 179.8867 -179.8627 0.134 -179.9904 0.2598 0.038 -179.7117 -179.9715 0.4454 0.0 -179.5831 -0.0632 -179.9817 179.6939 -0.2246 -0.0129 -179.8578 179.581 -0.264 -179.7991 0.0918 -0.0066 179.8844 -179.953 0.0503 -0.0356 179.9677 179.9911 -0.0122 -0.1661 179.8306 -179.9636 0.0098 0.1436 -179.883 -173.7296 -53.6981 66.1238 6.282 126.3134 -113.8646 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 33 1.00e+00 60 F Berny optimization. local minimum Step number 55 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00013 0.00156 0.00370 0.00755 0.00980 0.01427 0.01593 0.01763 0.01993 0.02108 0.02120 0.02145 0.02159 0.02162 0.02203 0.02273 0.02293 0.02321 0.02500 0.02515 0.02803 0.03655 0.04427 0.04834 0.06338 0.07331 0.10084 0.10588 0.12293 0.12910 0.15081 0.15415 0.15705 0.15748 0.15900 0.15910 0.15999 0.16002 0.16053 0.16087 0.16161 0.16227 0.16741 0.19174 0.20589 0.21439 0.21923 0.22375 0.23079 0.23134 0.24279 0.24661 0.24923 0.25136 0.25361 0.26222 0.27081 0.29008 0.29848 0.30407 0.33279 0.33703 0.33863 0.34133 0.34252 0.34288 0.34400 0.34591 0.35120 0.35196 0.35241 0.35673 0.35852 0.39032 0.41909 0.42127 0.43187 0.44013 0.45736 0.45937 0.46408 0.46584 0.46955 0.47216 0.47347 0.51007 0.52989 0.54132 0.54318 0.55471 0.59487 0.86178 0.91272 -4.00985256e-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 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 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 2.81140 2.81359 3.05790 3.39757 2.56236 2.70735 2.57129 2.58822 2.51522 2.53100 2.54473 2.62455 1.91139 1.91132 2.63863 2.64405 2.62936 2.04921 2.62627 2.05134 2.67066 2.66143 2.05361 2.66479 2.05353 2.62218 2.04598 2.85229 2.06852 2.07069 2.06108 2.06099 2.06612 2.06599 1.99592 1.83962 1.84926 2.00883 1.86139 1.90159 2.05350 2.12561 2.05348 2.00984 2.01667 2.01761 1.95296 2.10086 2.09563 2.08523 2.10154 2.08192 2.09966 2.10115 2.09428 2.08762 2.14419 2.05517 2.08375 2.10600 2.09255 2.08463 2.10578 2.09265 2.08476 2.10867 2.10684 2.06665 2.04553 2.11692 2.12074 2.07759 2.04743 2.15817 2.21560 2.04500 2.02256 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2.62936 2.04921 2.62627 2.05134 2.67066 2.66143 2.05361 2.66479 2.05353 2.62218 2.04598 2.85229 2.06852 2.07069 2.06108 2.06099 2.06612 2.06599 1.99593 1.83961 1.84926 2.00883 1.86139 1.90159 2.05350 2.12561 2.05348 2.00984 2.01667 2.01761 1.95296 2.10086 2.09563 2.08523 2.10154 2.08192 2.09966 2.10115 2.09428 2.08762 2.14419 2.05517 2.08375 2.10600 2.09255 2.08463 2.10578 2.09265 2.08476 2.10867 2.10684 2.06665 2.04553 2.11692 2.12074 2.07759 2.04743 2.15817 2.21560 2.04500 2.02256 1.92932 1.92602 1.93009 1.86703 1.90982 1.90026 1.83871 1.94332 1.94330 1.91983 1.92034 1.89798 -3.08492 0.98217 -1.10689 -1.92688 1.15612 0.20633 -2.99385 2.38461 -0.81557 -0.00283 3.13897 -3.13487 1.06769 -1.05364 0.06825 -3.08700 3.12850 0.00078 0.00190 3.13561 3.14050 -0.00130 -0.00167 -3.13547 -0.42726 2.76354 -2.75589 0.43491 3.08714 -0.06678 0.00379 3.13305 -3.09082 0.06861 -0.00729 -3.13105 -0.00126 3.13783 -3.13040 0.00869 0.00828 -3.13425 3.13211 -0.01042 -3.13178 0.01086 -0.00335 3.13928 -3.09138 0.00212 0.05271 -3.13698 3.08793 -0.00562 -0.05273 3.13691 -3.13810 0.00371 0.00245 -3.13893 2.21505 -2.00634 0.09726 -0.93355 1.12825 -3.05134 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000063 0.000014 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -1.571854e-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 1 1 1 1 4 4 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 16 16 18 19 19 19 20 20 20 2 3 5 9 17 20 12 12 18 17 18 15 29 30 10 11 13 21 14 22 16 15 23 15 24 17 25 19 26 27 28 31 32 33 1.4877 1.4889 1.6182 1.7979 1.3559 1.4327 1.3607 1.3696 1.331 1.3393 1.3466 1.3888 1.0115 1.0114 1.3963 1.3992 1.3914 1.0844 1.3898 1.0855 1.4132 1.4084 1.0867 1.4101 1.0867 1.3876 1.0827 1.5094 1.0946 1.0958 1.0907 1.0906 1.0933 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 5 17 1 12 17 15 15 29 1 1 10 9 9 13 9 9 14 5 5 6 10 10 15 11 11 15 8 8 13 12 12 17 4 4 7 6 6 7 18 18 18 26 26 27 4 4 4 31 31 32 1 1 1 1 1 1 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 3 5 9 5 9 9 20 12 18 18 29 30 30 10 11 11 13 21 21 14 22 22 6 16 16 15 23 23 15 24 24 13 14 14 17 25 25 7 16 16 7 19 19 26 27 28 27 28 28 31 32 33 32 33 33 114.3581 105.4022 105.9546 115.0975 106.6497 108.9533 117.6568 121.7883 117.6558 115.1554 115.5466 115.6003 111.8965 120.3701 120.0707 119.4748 120.4094 119.2854 120.3014 120.3869 119.9934 119.6119 122.8528 117.7528 119.3898 120.6648 119.8943 119.4407 120.6522 119.9001 119.4477 120.8181 120.7133 118.4103 117.2004 121.2904 121.5092 119.0372 117.309 123.6538 126.9444 117.1699 115.8844 110.5419 110.353 110.5861 106.9732 109.4248 108.8767 105.3502 111.3442 111.3432 109.9979 110.0277 108.746 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 3 9 2 2 3 3 5 5 20 20 17 17 17 1 1 18 18 12 12 18 18 17 17 29 29 30 30 1 1 11 11 1 1 10 10 9 9 21 21 9 9 22 22 5 5 6 6 10 10 23 23 11 11 24 24 12 12 25 25 6 6 6 7 7 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 5 5 5 9 9 9 9 9 9 17 17 20 20 20 12 12 12 12 18 18 17 17 18 18 15 15 15 15 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 19 12 12 12 10 11 10 11 10 11 7 16 31 32 33 6 16 5 16 7 19 4 16 6 19 13 14 13 14 13 21 13 21 14 22 14 22 15 23 15 23 15 24 15 24 17 25 17 25 8 14 8 14 8 13 8 13 4 7 4 7 26 27 28 26 27 -176.7527 56.2745 -63.4202 -110.401 66.2419 11.823 -171.5341 136.6291 -46.728 -0.1621 179.8496 -179.615 61.1741 -60.3691 3.9105 -176.8721 179.2501 0.0449 0.1087 179.657 179.9377 -0.0748 -0.0957 -179.6491 -24.4804 158.3391 -157.9008 24.9187 176.8798 -3.8265 0.2169 179.5106 -177.0906 3.9313 -0.4176 -179.3957 -0.0722 179.7842 -179.3587 0.4977 0.4744 -179.5794 179.4565 -0.5973 -179.4375 0.6221 -0.192 179.8676 -177.1228 0.1212 3.0201 -179.7358 176.9252 -0.3219 -3.0213 179.7316 -179.7998 0.2125 0.1405 -179.8472 126.9118 -114.9557 5.5715 -53.4894 64.6431 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.2183999999998 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4.442615 5.671825 10.773332 10.517090 1.789256 1.777343 0.000000 0.4833937 0.1900855 0.1623263 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 16 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.096572937 0.029637116 -0.042824955 0.020173584 -0.015682949 -0.012062769 0.012230382 -0.020193913 0.034610353 0.009355053 -0.011337099 -0.001342459 0.016059996 0.020207589 0.010155395 -0.031754056 0.021198754 0.017558587 0.010593929 -0.004645639 -0.008447092 -0.004706798 -0.022110169 -0.003902535 0.015686452 0.004053764 0.008303748 0.000816467 0.009775153 0.006502047 0.004338120 0.010747059 -0.002156134 0.087402983 -0.085413347 -0.013983995 -0.007503802 -0.010450956 0.004040592 0.001140737 -0.011753243 -0.009801904 0.008918416 0.041940090 0.008005846 -0.014877465 0.030311499 -0.015428115 -0.024275929 0.022146281 0.005990820 -0.001686587 -0.001402366 0.000959101 -0.007764186 0.000036965 0.006108832 -0.006855065 0.007897503 0.001911275 0.002120175 -0.002292855 -0.002746584 -0.001043232 -0.002162955 0.002834320 0.001058004 0.000947523 -0.001114558 -0.000185916 0.001152312 0.001155173 0.001197564 -0.001477385 0.001703132 0.001724253 0.000079340 -0.000580339 0.001981648 -0.001107736 0.002170358 -0.000385599 -0.002609808 0.001432850 0.003228508 -0.000641571 -0.005255531 -0.003664133 -0.001006460 0.005060018 0.004640932 -0.002966770 -0.003076977 -0.002945182 -0.002918682 0.000300432 0.001553683 0.000042952 0.003921069 0.096572937 0.019864569 3 -1308.08897885 PT72595S Tue Dec 2 10:28:57 2025 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 S O O O N N N N 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 1.081149 -0.596385 -0.606549 -0.531012 -0.809138 -0.496735 -0.565035 -0.695752 -0.174096 -0.104558 -0.111839 0.379457 -0.141026 -0.139592 0.305853 -0.142606 0.542784 0.410925 -0.371499 -0.068988 0.114352 0.110204 0.098439 0.098873 0.097953 0.116523 0.129302 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0.35908 0.37184 0.39144 0.40647 0.43979 0.44787 0.47046 0.50114 0.51191 0.51973 0.52865 0.53081 0.54130 0.55123 0.55256 0.55560 0.56191 0.57137 0.57324 0.58163 0.58641 0.58683 0.58984 0.59642 0.60533 0.61320 0.62721 0.63012 0.64190 0.65244 0.65468 0.67469 0.68354 0.69576 0.70146 0.71465 0.72036 0.72860 0.76052 0.78264 0.78378 0.78722 0.79683 0.81366 0.81847 0.82478 0.82809 0.83502 0.84431 0.84583 0.85139 0.85648 0.86346 0.87101 0.87296 0.87889 0.89139 0.89198 0.90621 0.91072 0.91706 0.93337 0.93455 0.93866 0.95684 0.96564 0.98002 0.98858 0.99799 1.00008 1.01007 1.01684 1.03884 1.04146 1.05105 1.06548 1.07155 1.09081 1.09958 1.13645 1.15194 1.16075 1.17680 1.19394 1.21085 1.22792 1.24103 1.25293 1.25815 1.26503 1.28552 1.29875 1.30470 1.31515 1.32413 1.33785 1.34988 1.36740 1.38460 1.40113 1.40835 1.41595 1.43133 1.44857 1.45450 1.46887 1.47375 1.50527 1.51220 1.53086 1.54075 1.56590 1.62158 1.66393 1.70353 1.72387 1.74694 1.75865 1.76163 1.76272 1.77318 1.78809 1.80473 1.80902 1.82638 1.83321 1.83939 1.85394 1.85598 1.86029 1.86703 1.89160 1.89248 1.89827 1.91172 1.91648 1.92691 1.93193 1.94466 1.95962 1.96802 1.97649 1.97939 1.98975 1.99257 2.01534 2.03188 2.04161 2.04325 2.05081 2.06633 2.07351 2.08161 2.08333 2.09591 2.11040 2.12154 2.14439 2.15353 2.16724 2.17607 2.17764 2.18978 2.20175 2.24568 2.27200 2.27473 2.29261 2.31607 2.32838 2.33424 2.34653 2.35195 2.35667 2.38734 2.40907 2.40959 2.42614 2.45305 2.46453 2.46932 2.47691 2.48313 2.49006 2.49541 2.51844 2.52316 2.52675 2.56923 2.57856 2.58529 2.59979 2.60294 2.61317 2.63778 2.66163 2.66611 2.68870 2.69978 2.72359 2.73005 2.74235 2.74906 2.75602 2.76494 2.77394 2.78044 2.81428 2.82765 2.84943 2.85866 2.87162 2.87590 2.88041 2.95510 2.99012 2.99702 3.04120 3.06656 3.07645 3.16369 3.18719 3.19658 3.20928 3.25367 3.27210 3.28436 3.28612 3.33238 3.36184 3.41898 3.43422 3.44344 3.46954 3.50663 3.55029 3.65117 3.79061 3.83869 4.01832 4.05188 4.05285 4.07058 4.13282 4.16030 4.18222 4.19262 4.20315 4.25770 4.29667 4.33507 4.43661 4.44170 4.46344 4.54663 4.58465 4.70763 4.80422 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 S O O O N N N N 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 1.101031 -0.618814 -0.628089 -0.532388 -0.721814 -0.553340 -0.579209 -0.671470 -0.165459 -0.115429 -0.110818 0.461488 -0.128142 -0.127725 0.269199 -0.194779 0.545150 0.405416 -0.366426 -0.071974 0.111261 0.110531 0.099324 0.100541 0.081262 0.125025 0.128466 0.116283 0.282597 0.282644 0.122675 0.121266 0.121716 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7801 13.3083 7.0672 15.1732 -131.9293 -137.2464 -126.3596 20.6548 12.3147 -4.3000 -0.0842 -5.4013 5.4855 20.6548 12.3147 -4.3000 -89.1976 121.3666 100.0360 2.9287 72.2861 43.4967 23.3280 42.0872 48.7415 7.4276 -5688.0760 -1626.5427 -1569.7073 73.5599 -485.4082 340.9940 -189.2241 -531.7652 -203.4274 -1106.5929 -1160.7905 -522.9341 -101.9415 -83.1622 135.3429 0 -1308.0889788 8.922E-9 2.319E-6 -0.0625974,-4.0157339,4.0783313,15.3563678,9.1557021,-3.1969769 C01 [X(C12H13N4O3S1)] -0.735279 5.22403 2.579392 -0.000001792 -0.000000507 -0.000001250 -0.000002998 -0.000001169 -0.000002165 -0.000001045 -0.000000396 -0.000000670 -0.000002343 0.000001197 0.000004059 -0.000002536 -0.000000301 0.000000013 -0.000000234 0.000000352 0.000001014 -0.000000205 0.000001129 0.000003212 0.000002775 -0.000001378 -0.000004706 -0.000000372 -0.000000804 -0.000002290 0.000000870 -0.000000853 -0.000002686 -0.000000699 -0.000001105 -0.000002620 -0.000001646 0.000000108 0.000001066 0.000002020 -0.000000984 -0.000003326 0.000000280 -0.000001299 -0.000003550 0.000001687 -0.000001152 -0.000004041 -0.000002441 0.000000438 0.000002029 -0.000001587 0.000000899 0.000002992 0.000000538 0.000000805 0.000002132 0.000002076 0.000001047 0.000002199 -0.000001461 0.000001676 0.000005145 0.000001182 -0.000000649 -0.000002164 -0.000001727 -0.000001088 -0.000002388 0.000003051 -0.000000949 -0.000003637 0.000000101 -0.000001388 -0.000003880 -0.000003616 0.000000278 0.000002006 0.000002687 0.000001146 0.000002274 0.000002330 0.000001395 0.000003132 0.000002513 0.000000767 0.000001290 0.000003751 -0.000001213 -0.000004682 0.000002643 -0.000001393 -0.000004812 -0.000002244 0.000001820 0.000005827 -0.000000611 0.000001625 0.000004730 -0.000000947 0.000001945 0.000005748 280.2183999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;5;6;7;8;2;3;4;1;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nS0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2059,-1.7977,-.7068;2.2073,-2.3191,-1.6756;.8059,-2.771,.3465;-4.2197,.8275,-2.1648;-.0089,-1.2261,-1.6102;-1.1857,-.3527,.2876;-3.3185,.6916,-.0282;4.0944,2.6912,2.033;2.0027,-.4244,.1367;2.3594,-.5336,1.4823;2.3329,.7366,-.571;-1.0855,-.6067,-1.0545;3.034,.5038,2.1185;3.0029,1.7779,.06;3.3694,1.6787,1.4181;-2.1287,-.2006,-1.917;-3.2156,.4406,-1.3398;-2.2787,.2731,.7181;-2.3814,.5403,2.2;-5.347,1.4872,-1.5762;2.0949,-1.4314,2.03;2.0511,.8345,-1.6147;3.3044,.4113,3.167;3.2495,2.6788,-.4954;-2.0805,-.3838,-2.983;-2.5817,1.6002,2.3862;-3.2156,-.0236,2.6321;-1.4599,.251,2.7066;4.0281,2.7244,3.0417;4.0012,3.6091,1.6185;-6.023,1.699,-2.4055;-5.0518,2.4194,-1.087;-5.8439,.8473,-.8421; Gaussian 16 GINC-SANTANA 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 0 280.2183999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;5;6;7;8;2;3;4;1;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nS0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2059,-1.7977,-.7068;2.2073,-2.3191,-1.6756;.8059,-2.771,.3465;-4.2197,.8275,-2.1648;-.0089,-1.2261,-1.6102;-1.1857,-.3527,.2876;-3.3185,.6916,-.0282;4.0944,2.6912,2.033;2.0027,-.4244,.1367;2.3594,-.5336,1.4823;2.3329,.7366,-.571;-1.0855,-.6067,-1.0545;3.034,.5038,2.1185;3.0029,1.7779,.06;3.3694,1.6787,1.4181;-2.1287,-.2006,-1.917;-3.2156,.4406,-1.3398;-2.2787,.2731,.7181;-2.3814,.5403,2.2;-5.347,1.4872,-1.5762;2.0949,-1.4314,2.03;2.0511,.8345,-1.6147;3.3044,.4113,3.167;3.2495,2.6788,-.4954;-2.0805,-.3838,-2.983;-2.5817,1.6002,2.3862;-3.2156,-.0236,2.6321;-1.4599,.251,2.7066;4.0281,2.7244,3.0417;4.0012,3.6091,1.6185;-6.023,1.699,-2.4055;-5.0518,2.4194,-1.087;-5.8439,.8473,-.8421; 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 1 1 1 1 4 4 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 16 16 18 19 19 19 20 20 20 2 3 5 9 17 20 12 12 18 17 18 15 29 30 10 11 13 21 14 22 16 15 23 15 24 17 25 19 26 27 28 31 32 33 1.4877 1.4889 1.6182 1.7979 1.3559 1.4327 1.3607 1.3696 1.331 1.3393 1.3466 1.3888 1.0115 1.0114 1.3963 1.3992 1.3914 1.0844 1.3898 1.0855 1.4132 1.4084 1.0867 1.4101 1.0867 1.3876 1.0827 1.5094 1.0946 1.0958 1.0907 1.0906 1.0933 1.0933 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 5 17 1 12 17 15 15 29 1 1 10 9 9 13 9 9 14 5 5 6 10 10 15 11 11 15 8 8 13 12 12 17 4 4 7 6 6 7 18 18 18 26 26 27 4 4 4 31 31 32 1 1 1 1 1 1 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 3 5 9 5 9 9 20 12 18 18 29 30 30 10 11 11 13 21 21 14 22 22 6 16 16 15 23 23 15 24 24 13 14 14 17 25 25 7 16 16 7 19 19 26 27 28 27 28 28 31 32 33 32 33 33 114.3581 105.4022 105.9546 115.0975 106.6497 108.9533 117.6568 121.7883 117.6558 115.1554 115.5466 115.6003 111.8965 120.3701 120.0707 119.4748 120.4094 119.2854 120.3014 120.3869 119.9934 119.6119 122.8528 117.7528 119.3898 120.6648 119.8943 119.4407 120.6522 119.9001 119.4477 120.8181 120.7133 118.4103 117.2004 121.2904 121.5092 119.0372 117.309 123.6538 126.9444 117.1699 115.8844 110.5419 110.353 110.5861 106.9732 109.4248 108.8767 105.3502 111.3442 111.3432 109.9979 110.0277 108.746 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 3 9 2 2 3 3 5 5 20 20 17 17 17 1 1 18 18 12 12 18 18 17 17 29 29 30 30 1 1 11 11 1 1 10 10 9 9 21 21 9 9 22 22 5 5 6 6 10 10 23 23 11 11 24 24 12 12 25 25 6 6 6 7 7 7 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 5 5 5 9 9 9 9 9 9 17 17 20 20 20 12 12 12 12 18 18 17 17 18 18 15 15 15 15 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 19 19 12 12 12 10 11 10 11 10 11 7 16 31 32 33 6 16 5 16 7 19 4 16 6 19 13 14 13 14 13 21 13 21 14 22 14 22 15 23 15 23 15 24 15 24 17 25 17 25 8 14 8 14 8 13 8 13 4 7 4 7 26 27 28 26 27 28 -176.7527 56.2745 -63.4202 -110.401 66.2419 11.823 -171.5341 136.6291 -46.728 -0.1621 179.8496 -179.615 61.1741 -60.3691 3.9105 -176.8721 179.2501 0.0449 0.1087 179.657 179.9377 -0.0748 -0.0957 -179.6491 -24.4804 158.3391 -157.9008 24.9187 176.8798 -3.8265 0.2169 179.5106 -177.0906 3.9313 -0.4176 -179.3957 -0.0722 179.7842 -179.3587 0.4977 0.4744 -179.5794 179.4565 -0.5973 -179.4375 0.6221 -0.192 179.8676 -177.1228 0.1212 3.0201 -179.7358 176.9252 -0.3219 -3.0213 179.7316 -179.7998 0.2125 0.1405 -179.8472 126.9118 -114.9557 5.5715 -53.4894 64.6431 -174.8297 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00013 0.00159 0.00359 0.00631 0.00740 0.01052 0.01258 0.01451 0.01484 0.01609 0.01627 0.01740 0.01929 0.01938 0.02172 0.02258 0.02543 0.02616 0.02758 0.02816 0.02824 0.03489 0.04547 0.05048 0.05658 0.05734 0.08357 0.08677 0.10047 0.11060 0.11326 0.11751 0.12270 0.12560 0.12815 0.13014 0.13160 0.13357 0.14181 0.14209 0.14835 0.16370 0.16997 0.17734 0.17764 0.18316 0.18398 0.18773 0.19516 0.19823 0.20189 0.21154 0.21326 0.22761 0.23376 0.23782 0.24668 0.26265 0.28686 0.30667 0.31257 0.31800 0.33117 0.33599 0.33827 0.33893 0.34325 0.34686 0.35202 0.35676 0.35819 0.36029 0.36239 0.36656 0.36720 0.37228 0.37790 0.41377 0.41661 0.43163 0.44740 0.46152 0.46721 0.47079 0.47728 0.48200 0.49630 0.51175 0.51682 0.53381 0.53803 0.55158 0.57929 Angle between quadratic step and forces= 84.96 degrees. 1 2 0.00000368 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 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 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 2.81140 2.81359 3.05790 3.39757 2.56236 2.70735 2.57129 2.58822 2.51522 2.53100 2.54473 2.62455 1.91139 1.91132 2.63863 2.64405 2.62936 2.04921 2.62627 2.05134 2.67066 2.66143 2.05361 2.66479 2.05353 2.62218 2.04598 2.85229 2.06852 2.07069 2.06108 2.06099 2.06612 2.06599 1.99592 1.83962 1.84926 2.00883 1.86139 1.90159 2.05350 2.12561 2.05348 2.00984 2.01667 2.01761 1.95296 2.10086 2.09563 2.08523 2.10154 2.08192 2.09966 2.10115 2.09428 2.08762 2.14419 2.05517 2.08375 2.10600 2.09255 2.08463 2.10578 2.09265 2.08476 2.10867 2.10684 2.06665 2.04553 2.11692 2.12074 2.07759 2.04743 2.15817 2.21560 2.04500 2.02256 1.92932 1.92602 1.93009 1.86703 1.90982 1.90026 1.83871 1.94332 1.94330 1.91983 1.92034 1.89798 -3.08492 0.98218 -1.10689 -1.92686 1.15614 0.20635 -2.99384 2.38463 -0.81556 -0.00283 3.13897 -3.13487 1.06769 -1.05364 0.06825 -3.08700 3.12850 0.00078 0.00190 3.13561 3.14051 -0.00130 -0.00167 -3.13547 -0.42726 2.76354 -2.75589 0.43491 3.08713 -0.06679 0.00379 3.13305 -3.09081 0.06861 -0.00729 -3.13105 -0.00126 3.13783 -3.13040 0.00869 0.00828 -3.13425 3.13211 -0.01042 -3.13177 0.01086 -0.00335 3.13928 -3.09138 0.00212 0.05271 -3.13698 3.08793 -0.00562 -0.05273 3.13691 -3.13810 0.00371 0.00245 -3.13893 2.21503 -2.00635 0.09724 -0.93357 1.12824 -3.05135 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -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 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 2.81140 2.81359 3.05790 3.39757 2.56236 2.70735 2.57129 2.58822 2.51522 2.53100 2.54473 2.62455 1.91139 1.91132 2.63863 2.64405 2.62936 2.04921 2.62627 2.05134 2.67066 2.66143 2.05361 2.66479 2.05353 2.62218 2.04598 2.85229 2.06852 2.07069 2.06108 2.06099 2.06612 2.06599 1.99592 1.83962 1.84926 2.00883 1.86139 1.90159 2.05350 2.12561 2.05348 2.00984 2.01667 2.01760 1.95296 2.10086 2.09563 2.08523 2.10154 2.08192 2.09966 2.10115 2.09428 2.08762 2.14419 2.05517 2.08375 2.10600 2.09255 2.08463 2.10578 2.09265 2.08476 2.10867 2.10684 2.06665 2.04553 2.11692 2.12074 2.07759 2.04743 2.15817 2.21560 2.04500 2.02256 1.92932 1.92602 1.93009 1.86703 1.90982 1.90026 1.83871 1.94332 1.94330 1.91983 1.92034 1.89798 -3.08492 0.98218 -1.10689 -1.92686 1.15614 0.20635 -2.99383 2.38463 -0.81555 -0.00283 3.13897 -3.13487 1.06769 -1.05364 0.06825 -3.08700 3.12850 0.00078 0.00190 3.13561 3.14051 -0.00130 -0.00167 -3.13547 -0.42727 2.76354 -2.75589 0.43491 3.08713 -0.06679 0.00379 3.13305 -3.09081 0.06861 -0.00729 -3.13105 -0.00126 3.13783 -3.13040 0.00869 0.00828 -3.13425 3.13211 -0.01042 -3.13177 0.01086 -0.00335 3.13928 -3.09138 0.00212 0.05271 -3.13698 3.08793 -0.00562 -0.05273 3.13691 -3.13810 0.00371 0.00245 -3.13893 2.21502 -2.00637 0.09723 -0.93358 1.12822 -3.05136 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000022 0.000004 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.802801e-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 1 1 1 1 4 4 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 16 16 18 19 19 19 20 20 20 2 3 5 9 17 20 12 12 18 17 18 15 29 30 10 11 13 21 14 22 16 15 23 15 24 17 25 19 26 27 28 31 32 33 1.4877 1.4889 1.6182 1.7979 1.3559 1.4327 1.3607 1.3696 1.331 1.3393 1.3466 1.3888 1.0115 1.0114 1.3963 1.3992 1.3914 1.0844 1.3898 1.0855 1.4132 1.4084 1.0867 1.4101 1.0867 1.3876 1.0827 1.5094 1.0946 1.0958 1.0907 1.0906 1.0933 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 5 17 1 12 17 15 15 29 1 1 10 9 9 13 9 9 14 5 5 6 10 10 15 11 11 15 8 8 13 12 12 17 4 4 7 6 6 7 18 18 18 26 26 27 4 4 4 31 31 32 1 1 1 1 1 1 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 3 5 9 5 9 9 20 12 18 18 29 30 30 10 11 11 13 21 21 14 22 22 6 16 16 15 23 23 15 24 24 13 14 14 17 25 25 7 16 16 7 19 19 26 27 28 27 28 28 31 32 33 32 33 33 114.3581 105.4022 105.9546 115.0975 106.6497 108.9533 117.6568 121.7883 117.6558 115.1554 115.5466 115.6003 111.8965 120.3701 120.0707 119.4748 120.4094 119.2854 120.3014 120.3869 119.9934 119.6119 122.8528 117.7528 119.3898 120.6648 119.8943 119.4407 120.6522 119.9001 119.4477 120.8181 120.7133 118.4103 117.2004 121.2904 121.5092 119.0372 117.309 123.6538 126.9444 117.1699 115.8844 110.5419 110.353 110.5861 106.9732 109.4248 108.8767 105.3502 111.3442 111.3432 109.9979 110.0277 108.746 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 3 9 2 2 3 3 5 5 20 20 17 17 17 1 1 18 18 12 12 18 18 17 17 29 29 30 30 1 1 11 11 1 1 10 10 9 9 21 21 9 9 22 22 5 5 6 6 10 10 23 23 11 11 24 24 12 12 25 25 6 6 6 7 7 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 5 5 5 9 9 9 9 9 9 17 17 20 20 20 12 12 12 12 18 18 17 17 18 18 15 15 15 15 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 19 12 12 12 10 11 10 11 10 11 7 16 31 32 33 6 16 5 16 7 19 4 16 6 19 13 14 13 14 13 21 13 21 14 22 14 22 15 23 15 23 15 24 15 24 17 25 17 25 8 14 8 14 8 13 8 13 4 7 4 7 26 27 28 26 27 -176.7527 56.2745 -63.4202 -110.401 66.2419 11.823 -171.5341 136.6291 -46.728 -0.1621 179.8496 -179.615 61.1741 -60.3691 3.9105 -176.8721 179.2501 0.0449 0.1087 179.657 179.9377 -0.0748 -0.0957 -179.6491 -24.4804 158.3391 -157.9008 24.9187 176.8798 -3.8265 0.2169 179.5106 -177.0906 3.9313 -0.4176 -179.3957 -0.0722 179.7842 -179.3587 0.4977 0.4744 -179.5794 179.4565 -0.5973 -179.4375 0.6221 -0.192 179.8676 -177.1228 0.1212 3.0201 -179.7358 176.9252 -0.3219 -3.0213 179.7316 -179.7998 0.2125 0.1405 -179.8472 126.9118 -114.9557 5.5715 -53.4894 64.6431 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 33 33 33 1.00e+00 60 F 0.000000 1.487731 0.000000 1.488887 2.501455 0.000000 6.201145 7.172658 6.671717 0.000000 1.618169 2.471961 2.622802 4.717593 0.000000 2.965875 4.385597 3.133332 4.075843 2.397761 0.000000 5.208397 6.504871 5.398218 2.322799 4.139301 2.395716 0.000000 5.999996 6.512854 6.595042 9.498300 6.741973 6.339604 7.949687 0.000000 1.797914 2.629890 2.642583 6.751460 2.782238 3.192756 5.439487 4.204474 0.000000 2.778601 3.630872 2.951216 7.644479 3.956201 3.745334 6.001803 3.703065 1.396303 0.000000 2.776893 3.251581 3.934066 6.744275 3.227372 3.782127 5.677634 3.701882 1.399170 2.414518 0.000000 2.605690 3.763055 3.197489 3.621192 1.360669 1.369629 2.779466 6.873119 3.314993 4.278767 3.704573 0.000000 4.076900 4.800747 4.339239 8.430105 5.114136 4.678790 6.708032 2.432405 2.419184 1.391397 2.789103 5.317057 0.000000 4.074587 4.519999 5.059838 7.617030 4.569943 4.704887 6.414715 2.432688 2.419986 2.789264 1.389764 4.862496 2.421121 0.000000 4.613140 5.186837 5.245943 8.435343 5.387070 5.114002 6.913307 1.388850 2.816468 2.432763 2.432743 5.584135 1.408368 1.410146 0.000000 3.890382 4.831967 4.510249 2.343166 2.374780 2.402701 2.403976 7.917799 4.619161 5.639985 4.753570 1.413250 6.590517 5.844392 6.699514 0.000000 4.995964 6.093955 5.415675 1.355943 3.624028 2.719979 1.339346 8.359179 5.491675 6.324031 5.609322 2.390707 7.142856 6.512882 7.245694 1.387596 0.000000 4.296573 5.707306 4.349592 3.519312 3.580515 1.330998 1.346613 6.942058 4.376607 4.769353 4.810779 2.310787 5.498977 5.531111 5.862281 2.681487 2.267274 0.000000 5.175369 6.652298 4.955722 4.744809 4.823532 2.425789 2.422021 6.825625 4.940439 4.913607 5.471901 3.686050 5.416064 5.924696 5.914235 4.190782 3.638143 1.509366 0.000000 7.381547 8.459692 7.725755 1.432669 5.988237 4.916928 2.672837 10.179164 7.785039 8.533884 7.781759 4.776783 9.211892 8.513728 9.218342 3.649965 2.386325 4.019015 4.894026 0.000000 2.900773 3.812082 2.508092 7.910271 4.209352 3.867993 6.168336 4.581856 2.146367 1.084395 3.394339 4.506525 2.152777 3.873582 3.416292 5.910377 6.562046 4.873861 4.894241 8.769547 0.000000 2.909814 3.158006 4.289115 6.294850 2.913654 3.937644 5.600884 4.574712 2.157445 3.399703 1.085525 3.497007 3.874580 2.144924 3.412972 4.316659 5.288504 4.950142 5.855361 7.426948 4.291808 0.000000 4.928476 5.666503 4.932094 9.231095 6.039889 5.388460 7.358761 2.666042 3.402248 2.150390 3.875821 6.174843 1.086722 3.407594 2.160792 7.465961 7.926044 6.098166 5.768888 9.924870 2.480172 4.961291 0.000000 4.925425 5.239976 6.031626 7.874147 5.206481 5.428986 6.877900 2.665864 3.403472 3.875941 2.148951 5.468011 3.407316 1.086683 2.162433 6.263912 6.893418 6.149847 6.598844 8.745719 4.960238 2.467865 4.307851 0.000000 4.240348 4.882653 5.011519 2.590906 2.624068 3.390973 3.379318 8.529029 5.138761 6.298719 5.152797 2.181486 7.278108 6.306663 7.302347 1.082686 2.160549 3.764101 5.273335 4.018692 6.607664 4.519552 8.212906 6.631428 0.000000 5.954705 7.402319 5.894410 4.898066 5.529770 3.188559 2.682859 6.773852 5.493275 5.457582 5.800407 4.352898 5.727983 6.052369 6.029829 4.686732 3.953405 2.153101 1.094616 4.833217 5.584660 6.168982 6.055588 6.593161 5.745904 0.000000 5.817673 7.296165 5.380020 4.974166 5.452141 3.118559 2.756697 7.820800 5.798133 5.715172 6.451672 4.297486 6.292784 6.966459 6.908952 4.680478 3.998907 2.151593 1.095762 4.953294 5.526848 6.819803 6.556406 7.673440 5.739970 1.760445 0.000000 4.791127 6.265599 4.453797 5.628467 4.787681 2.508228 3.335902 6.103948 4.364631 4.086758 5.036287 3.875820 4.539203 5.408608 5.198113 4.693548 4.414980 2.150681 1.090674 5.914478 3.990559 5.598341 4.789188 6.190769 5.758472 1.783772 1.778646 0.000000 6.516548 7.141750 6.917123 9.936362 7.317324 6.651082 8.217611 1.011464 4.738750 3.978787 4.458326 7.350099 2.602233 3.292023 2.040482 8.429153 8.768343 7.154281 6.823455 10.523704 4.693717 5.400236 2.426837 3.622122 9.125380 6.736692 7.758250 6.028913 0.000000 6.515677 7.015116 7.248043 9.467484 7.062843 6.661157 8.049945 1.011425 4.739024 4.458237 3.978481 7.126887 3.290671 2.603581 2.041032 8.036745 8.418593 7.167775 7.105826 10.104344 5.404575 4.685600 3.620634 2.428817 8.608348 6.925314 8.142885 6.502669 1.676029 0.000000 8.207847 9.187805 8.613197 2.017244 6.734826 5.904402 3.739020 11.092562 8.682341 9.505976 8.608888 5.614306 10.194274 9.356927 10.140820 4.360284 3.255906 5.080303 5.984516 1.090631 9.765878 8.158624 10.941256 9.517702 4.496052 5.900164 6.018777 7.003756 11.478125 10.969285 0.000000 7.555651 8.688822 7.956652 2.094800 6.244584 4.951954 2.666607 9.667538 7.703985 8.381432 7.591662 4.989068 8.906482 8.161298 8.817088 4.012208 2.711406 3.944059 4.633258 1.093343 8.695993 7.296713 9.589394 8.326408 4.503491 4.340008 4.813723 5.656545 9.979212 9.523283 1.788985 0.000000 7.530897 8.691598 7.663216 2.094736 6.239928 4.941248 2.657910 10.508857 8.009069 8.637409 8.182122 4.980187 9.364862 8.941319 9.522859 4.007012 2.705823 3.933829 4.619350 1.093277 8.744523 7.932742 9.997799 9.282492 4.501356 4.650912 4.442615 5.671825 10.773332 10.517090 1.789256 1.777343 0.000000 0.4833937 0.1900855 0.1623263 1 -1308.08897885 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111 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 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.25D-14 1.00D-09 XBig12= 2.07D+02 5.65D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 2.25D-14 1.00D-09 XBig12= 4.21D+01 9.38D-01. 99 vectors produced by pass 2 Test12= 2.25D-14 1.00D-09 XBig12= 3.37D-01 7.17D-02. 99 vectors produced by pass 3 Test12= 2.25D-14 1.00D-09 XBig12= 1.41D-03 3.33D-03. 99 vectors produced by pass 4 Test12= 2.25D-14 1.00D-09 XBig12= 2.96D-06 1.97D-04. 83 vectors produced by pass 5 Test12= 2.25D-14 1.00D-09 XBig12= 3.83D-09 6.29D-06. 22 vectors produced by pass 6 Test12= 2.25D-14 1.00D-09 XBig12= 4.20D-12 1.74D-07. 3 vectors produced by pass 7 Test12= 2.25D-14 1.00D-09 XBig12= 4.22D-15 6.02D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 603 with 102 vectors. Isotropic polarizability for W= 0.000000 244.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT6473.200S Tue Dec 2 10:32:26 2025 -14.30816 -14.30409 -14.29050 -10.27079 -10.24829 -10.24745 -10.23392 -10.22931 -10.19749 -10.19563 -10.19352 -10.18693 -10.18598 -10.17432 -10.16780 -8.10051 -6.06537 -6.06442 -6.06428 -1.06731 -1.06668 -0.96105 -0.95258 -0.91919 -0.89146 -0.84273 -0.83500 -0.77566 -0.74711 -0.73744 -0.71877 -0.69632 -0.64478 -0.61562 -0.60414 -0.60183 -0.56065 -0.53159 -0.52172 -0.51207 -0.50686 -0.47711 -0.46449 -0.45453 -0.44610 -0.44073 -0.43178 -0.42753 -0.42246 -0.41872 -0.41085 -0.39998 -0.39559 -0.38681 -0.38581 -0.37917 -0.34588 -0.34252 -0.34125 -0.32367 -0.31443 -0.30204 -0.29553 -0.28369 -0.27552 -0.26787 -0.25410 -0.24501 -0.24246 -0.23719 -0.20834 -0.19657 -0.00391 -0.00088 0.00230 0.01401 0.08677 0.10253 0.12427 0.12654 0.13001 0.13139 0.13295 0.13871 0.15126 0.15295 0.16029 0.16685 0.17220 0.17300 0.17649 0.18221 0.19007 0.19642 0.20495 0.21247 0.23437 0.24857 0.27274 0.28566 0.29478 0.31277 0.32405 0.33222 0.33429 0.35097 0.35908 0.37184 0.39144 0.40647 0.43979 0.44787 0.47046 0.50114 0.51191 0.51973 0.52865 0.53081 0.54130 0.55123 0.55256 0.55560 0.56191 0.57137 0.57324 0.58163 0.58641 0.58683 0.58984 0.59642 0.60533 0.61320 0.62721 0.63012 0.64190 0.65244 0.65468 0.67469 0.68354 0.69576 0.70146 0.71465 0.72036 0.72860 0.76052 0.78264 0.78378 0.78722 0.79683 0.81366 0.81847 0.82478 0.82809 0.83502 0.84431 0.84583 0.85139 0.85648 0.86346 0.87101 0.87296 0.87889 0.89139 0.89198 0.90621 0.91072 0.91706 0.93337 0.93455 0.93866 0.95684 0.96564 0.98002 0.98858 0.99799 1.00008 1.01007 1.01684 1.03884 1.04146 1.05105 1.06548 1.07155 1.09081 1.09958 1.13645 1.15194 1.16075 1.17680 1.19394 1.21085 1.22792 1.24103 1.25293 1.25815 1.26503 1.28552 1.29875 1.30470 1.31515 1.32413 1.33785 1.34988 1.36740 1.38460 1.40113 1.40835 1.41595 1.43133 1.44857 1.45450 1.46887 1.47375 1.50527 1.51220 1.53086 1.54075 1.56590 1.62158 1.66393 1.70353 1.72387 1.74694 1.75865 1.76163 1.76272 1.77318 1.78809 1.80473 1.80902 1.82638 1.83321 1.83939 1.85394 1.85598 1.86029 1.86703 1.89160 1.89248 1.89827 1.91172 1.91648 1.92691 1.93193 1.94466 1.95962 1.96802 1.97649 1.97939 1.98975 1.99257 2.01534 2.03188 2.04161 2.04325 2.05081 2.06633 2.07351 2.08161 2.08333 2.09591 2.11040 2.12154 2.14439 2.15353 2.16724 2.17607 2.17764 2.18978 2.20175 2.24568 2.27200 2.27473 2.29261 2.31607 2.32838 2.33424 2.34653 2.35195 2.35667 2.38734 2.40907 2.40959 2.42614 2.45305 2.46453 2.46932 2.47691 2.48313 2.49006 2.49541 2.51844 2.52316 2.52675 2.56923 2.57856 2.58529 2.59979 2.60294 2.61317 2.63778 2.66163 2.66611 2.68870 2.69978 2.72359 2.73005 2.74235 2.74906 2.75602 2.76494 2.77394 2.78044 2.81428 2.82765 2.84943 2.85866 2.87162 2.87590 2.88041 2.95510 2.99012 2.99702 3.04120 3.06656 3.07645 3.16369 3.18719 3.19658 3.20928 3.25367 3.27210 3.28436 3.28612 3.33238 3.36184 3.41898 3.43422 3.44344 3.46954 3.50663 3.55029 3.65117 3.79061 3.83869 4.01832 4.05188 4.05285 4.07058 4.13282 4.16030 4.18222 4.19262 4.20315 4.25770 4.29667 4.33507 4.43661 4.44170 4.46344 4.54663 4.58465 4.70763 4.80422 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 S O O O N N N N 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 1.101030 -0.618814 -0.628088 -0.532388 -0.721814 -0.553341 -0.579208 -0.671470 -0.165460 -0.115429 -0.110819 0.461488 -0.128140 -0.127725 0.269199 -0.194779 0.545150 0.405416 -0.366426 -0.071974 0.111261 0.110531 0.099324 0.100541 0.081262 0.125025 0.128466 0.116283 0.282597 0.282644 0.122675 0.121266 0.121716 -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 S O O O N N N N C C C C C C C C C C C C 1.101030 -0.618814 -0.628088 -0.532388 -0.721814 -0.553341 -0.579208 -0.106229 -0.165460 -0.004167 -0.000287 0.461488 -0.028816 -0.027184 0.269199 -0.113518 0.545150 0.405416 0.003349 0.293683 -1.00000 262.495 -5.482 219.864 37.868 16.739 251.283 282.704 -7.719 265.256 30.863 14.022 310.400 -0.0010 0.0009 0.0012 1.4885 8.3596 14.9399 24.0885 27.5417 33.3790 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.9503 26.8690 33.2172 42.6240 75.8343 98.4124 110.3470 151.6463 159.6274 183.0147 196.4150 204.7429 227.3414 239.5377 248.9957 288.0920 302.2224 342.5865 362.5612 370.1687 397.9391 418.6732 440.4636 476.9041 511.5021 532.0570 544.9564 576.7916 590.8372 617.9085 629.4209 648.5393 662.5063 700.2957 706.6033 720.5730 774.3353 819.0257 826.1086 826.9378 834.4686 847.4289 950.1716 966.8992 968.6967 991.5486 1018.4272 1022.1504 1056.1930 1058.5709 1073.3801 1087.4522 1100.5766 1119.3821 1151.4966 1173.0298 1198.6139 1202.3308 1206.6236 1212.3456 1295.4919 1321.3847 1328.0752 1368.7977 1383.4383 1420.5604 1430.4886 1449.9282 1467.6439 1483.1043 1484.8750 1488.4712 1499.8298 1503.5671 1539.6491 1552.1949 1620.6557 1624.5273 1647.5308 1663.3218 3050.3713 3053.6665 3109.0360 3126.9626 3158.1214 3158.8066 3181.8448 3182.7032 3205.0539 3217.9729 3228.5423 3569.0461 3674.0891 4.8577 3.7760 4.6238 1.0396 4.0610 5.7501 5.9615 2.6856 1.6500 5.5053 3.5639 3.2641 5.0603 6.0888 5.9224 8.3850 8.1927 1.0796 4.0673 5.3430 3.5279 3.2219 5.2598 5.6265 2.4263 5.9899 5.4803 2.0248 4.6530 3.1738 5.2557 6.9570 6.3184 6.9969 9.7868 4.9750 2.6494 7.1300 1.7802 1.4778 1.7076 4.0982 1.2624 2.6719 1.4793 8.3883 2.6483 2.8108 5.4490 1.6759 6.2088 1.4966 2.0154 3.5353 1.1960 1.2661 1.4854 1.6550 4.6651 2.2613 9.1633 2.7802 1.5965 4.0671 1.7144 2.2877 3.0778 3.0739 2.8795 1.0551 1.0493 1.4904 1.2944 1.2741 2.5255 6.4006 6.7022 7.1773 2.3811 1.5963 1.0387 1.0301 1.0998 1.1068 1.1020 1.1058 1.0888 1.0895 1.0932 1.0921 1.0927 1.0482 1.0992 0.0016 0.0016 0.0030 0.0011 0.0138 0.0328 0.0428 0.0364 0.0248 0.1086 0.0810 0.0806 0.1541 0.2058 0.2163 0.4100 0.4409 0.0747 0.3150 0.4314 0.3292 0.3327 0.6012 0.7540 0.3740 0.9990 0.9589 0.3969 0.9570 0.7140 1.2268 1.7240 1.6339 2.0217 2.8790 1.5220 0.9360 2.8180 0.7158 0.5954 0.7006 1.7340 0.6715 1.4717 0.8179 4.8591 1.6184 1.7303 3.5814 1.1064 4.2147 1.0428 1.4383 2.6099 0.9344 1.0264 1.2574 1.4096 4.0018 1.9582 9.0609 2.8602 1.6591 4.4897 1.9332 2.7200 3.7107 3.8074 3.6543 1.3673 1.3631 1.9455 1.7156 1.6970 3.5273 9.0858 10.3717 11.1600 3.8080 2.6021 5.6942 5.6594 6.2636 6.3760 6.4760 6.5010 6.4944 6.5023 6.6161 6.6631 6.7107 7.8670 8.7423 1.9972 0.9634 1.3311 0.8802 2.2527 0.3309 1.1792 0.2120 1.1289 4.6534 5.9249 1.3388 5.2259 2.6121 8.4906 1.6538 3.4248 37.7210 0.2489 21.9800 2.1346 0.3499 2.5307 9.8307 243.3343 501.6895 250.4143 130.1698 9.4179 1.9296 55.7536 1.4814 165.2216 76.2945 9.2324 11.6093 12.9740 235.0522 55.6271 37.6726 71.1070 40.6969 0.1772 71.4864 18.1953 55.5374 7.1407 23.2851 393.0876 18.0967 150.1645 24.8859 172.1764 264.9454 26.5811 1.1559 272.9508 146.1617 344.8654 465.0155 508.9788 113.0538 20.4275 12.5935 34.5865 33.6153 144.8366 300.1537 9.3356 16.4275 6.1733 285.3289 25.6082 57.8764 109.4881 627.0972 381.5451 721.4938 49.4613 292.6387 21.3432 75.9951 22.8739 43.8666 29.3425 32.4342 18.6564 28.5847 11.7952 6.5793 9.3065 49.0835 29.1693 -0.01 0.06 -0.01 -0.02 0.05 -0.02 -0.04 0.06 -0.02 -0.10 -0.13 -0.00 0.00 0.09 -0.01 -0.01 0.09 -0.02 -0.06 -0.02 -0.01 0.17 -0.10 0.06 0.03 0.02 0.01 -0.08 0.04 0.04 0.20 -0.03 -0.01 -0.02 0.06 -0.01 -0.04 0.00 0.06 0.24 -0.07 0.01 0.12 -0.05 0.04 -0.04 -0.00 -0.01 -0.07 -0.05 -0.01 -0.03 0.05 -0.02 -0.02 0.08 -0.02 -0.14 -0.19 -0.00 -0.21 0.08 0.05 0.29 -0.04 -0.04 -0.14 0.01 0.08 0.37 -0.11 -0.01 -0.05 -0.03 -0.01 -0.10 0.07 -0.05 0.03 0.03 0.01 0.01 0.16 -0.03 0.09 -0.06 0.06 0.28 -0.11 0.02 -0.17 -0.25 0.00 -0.20 -0.16 -0.02 -0.09 -0.21 0.02 -0.01 0.01 -0.00 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