Gaussian 16 GINC-ART GMALLOCI faropenem-pcm_opt_freq ES64L-G16RevA.03 17-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 33 33 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) NoSymm Int=UltraFine Freq Test 270.1970999999998 -1 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;7;2;3;4;5;6;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nS0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2896,-1.6909,.1929;2.887,-1.3309,-1.0967;-4.0111,-2.4268,.4034;-2.4384,1.6987,-.9422;-.0393,3.0621,.9028;1.5506,2.6965,-.7;-.9783,.583,.5432;-1.2189,-.8463,.7952;-2.4044,-.7445,-.1806;-2.0459,.7574,-.2904;1.1446,-.1583,.0565;-3.8137,-1.0177,.2944;.3226,.8898,.2373;2.592,-.1749,-.2926;3.5077,-.2514,.9198;4.7175,-.9489,.3499;4.0818,-1.946,-.5932;-4.8412,-.4432,-.6728;.6979,2.2923,.0732;-1.4735,-1.0438,1.8417;-2.2256,-1.2518,-1.1414;-3.9865,-.5846,1.2866;2.8668,.6861,-.9095;3.0734,-.8649,1.719;3.7368,.733,1.3388;5.3266,-.2333,-.2149;5.3514,-1.4193,1.1058;4.7371,-2.2147,-1.4262;3.791,-2.8614,-.0668;-5.8512,-.7497,-.3793;-4.8124,.6491,-.7043;-4.6791,-.8229,-1.6878;-3.375,-2.7604,1.0588; g16 Output=mol.log NProcShared=64 Mem=1Gb Chk=mol #B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) No 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=8,38=5,53=1/2 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=8,38=5,53=1/2 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 faropenem-pcm_opt_freq 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 1 1 2 2 3 3 4 5 6 7 7 7 8 8 9 9 9 11 11 12 12 13 14 14 15 15 15 16 16 16 17 17 18 18 18 8 11 14 17 12 33 10 19 19 8 10 13 9 20 10 12 21 13 14 18 22 19 15 23 16 24 25 17 26 27 28 29 30 31 32 1.8308 1.7603 1.4387 1.4351 1.427 0.9723 1.2103 1.3507 1.22 1.4712 1.3657 1.3711 1.5388 1.095 1.548 1.5121 1.1011 1.3442 1.489 1.5236 1.0963 1.4611 1.5213 1.0943 1.5083 1.0971 1.0941 1.5125 1.0964 1.0929 1.0934 1.0953 1.0955 1.0931 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 8 14 12 8 8 10 1 1 1 7 7 9 8 8 8 10 10 12 4 4 7 1 1 13 3 3 3 9 9 18 7 7 11 2 2 2 11 11 15 14 14 14 16 16 24 15 15 15 17 17 26 2 2 2 16 16 28 12 12 12 30 30 31 5 5 6 1 2 3 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 11 17 33 10 13 13 7 9 20 9 20 20 10 12 21 12 21 21 7 9 9 13 14 14 9 18 22 18 22 22 11 19 19 11 15 23 15 23 23 16 24 25 24 25 25 17 26 27 26 27 27 16 28 29 28 29 29 30 31 32 31 32 32 6 13 13 91.3778 108.6033 107.4436 95.7839 114.2533 125.2353 104.8982 117.1735 115.0113 87.3119 112.1463 116.0305 86.0289 120.456 113.437 114.4204 110.3344 110.0114 132.9635 135.8607 90.7934 111.8036 118.7257 129.3946 109.3495 109.1193 107.407 111.1622 111.09 108.6191 115.8316 118.917 125.1885 109.8346 106.3554 105.4047 113.5047 111.5626 109.737 101.8257 111.7395 112.7058 109.5214 113.13 107.8805 101.7322 109.7807 113.7616 110.0324 113.0343 108.36 106.6264 109.6954 107.8065 112.6527 111.2771 108.6561 110.2539 112.1672 110.9534 108.1538 106.7144 108.401 125.5874 109.7493 124.6634 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 11 11 11 8 8 17 17 17 14 14 14 33 33 33 10 10 10 13 13 13 8 8 13 13 8 8 10 10 1 1 1 7 7 7 20 20 20 8 8 12 12 21 21 8 8 8 10 10 10 21 21 21 1 1 14 14 1 1 1 13 13 13 3 3 3 9 9 9 22 22 22 7 7 11 11 2 2 2 11 11 11 23 23 23 14 14 14 24 24 24 25 25 25 15 15 15 26 26 26 27 27 27 1 1 1 1 1 2 2 2 2 2 2 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 8 8 8 11 11 14 14 14 17 17 17 12 12 12 8 8 8 8 8 8 10 10 10 10 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 19 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 7 9 20 13 14 11 15 23 16 28 29 9 18 22 1 9 20 1 9 20 4 9 4 9 11 19 11 19 10 12 21 10 12 21 10 12 21 4 7 4 7 4 7 3 18 22 3 18 22 3 18 22 7 19 7 19 2 15 23 2 15 23 30 31 32 30 31 32 30 31 32 5 6 5 6 16 24 25 16 24 25 16 24 25 17 26 27 17 26 27 17 26 27 2 28 29 2 28 29 2 28 29 12.0567 106.7615 -111.6248 -9.0001 173.8762 -134.3843 -11.174 105.3082 -13.437 -135.7008 106.1458 61.0781 -177.1395 -59.5707 119.697 2.271 -114.8079 -13.2765 -130.7025 112.2186 -175.805 -2.2553 -50.5631 122.9866 7.5779 -175.156 -109.3943 67.8717 -107.3778 136.5221 3.0828 -1.998 -118.0981 108.4626 111.3966 -4.7035 -138.1428 175.3707 2.1502 -62.8601 123.9194 61.8258 -111.3947 -77.5651 161.8916 40.8113 -177.8623 61.5944 -59.4859 57.2809 -63.2624 175.6573 2.6653 -174.4064 179.4011 2.3294 29.2474 -89.6546 145.7462 -147.2963 93.8017 -30.7976 52.661 173.2549 -65.345 173.3401 -66.0661 55.334 -64.1405 56.4534 177.8535 33.024 -146.9786 -149.9873 30.0102 31.012 -85.7981 152.5231 151.8922 35.0821 -86.5967 -82.5292 160.6608 38.9819 -37.6825 78.8361 -159.558 80.7244 -162.757 -41.151 -158.8993 -42.3807 79.2252 32.4552 152.8364 -84.8532 -83.88 36.5012 158.8116 154.8319 -84.7869 37.5234 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00149 0.00330 0.00445 0.00584 0.00631 0.00718 0.00789 0.00913 0.01593 0.01662 0.01794 0.02070 0.02872 0.02970 0.03166 0.03375 0.04036 0.04561 0.04746 0.04952 0.05105 0.05294 0.05409 0.05659 0.05680 0.05745 0.05919 0.06231 0.06420 0.06746 0.06761 0.07251 0.07418 0.07531 0.07743 0.08285 0.08536 0.09674 0.10621 0.11311 0.11597 0.12586 0.15391 0.15989 0.15996 0.16014 0.16084 0.16617 0.19388 0.19830 0.20454 0.21390 0.21841 0.21922 0.23993 0.24514 0.25057 0.25676 0.25974 0.27169 0.27740 0.28298 0.30040 0.30217 0.30413 0.31052 0.31740 0.33237 0.33574 0.33718 0.33992 0.34076 0.34105 0.34158 0.34185 0.34195 0.34250 0.34333 0.34424 0.34441 0.34485 0.34633 0.36794 0.38463 0.40002 0.41090 0.44325 0.47191 0.52934 0.57448 0.78822 0.89956 0.99926 -5.40659748e-11 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 3.50703 3.40968 2.73166 2.72314 2.70358 1.82760 2.29061 2.37257 2.38430 2.77571 2.64282 2.71063 2.93733 2.06822 2.92508 2.89772 2.06713 2.55428 2.83831 2.87901 2.08040 2.88684 2.90940 2.06736 2.89761 2.07051 2.06180 2.89342 2.06996 2.06579 2.06929 2.07625 2.06601 2.06521 2.06935 1.56192 1.92088 1.88861 1.63226 2.01546 2.28622 1.82632 2.11001 1.90805 1.55784 1.99267 2.03007 1.47792 2.05615 1.97752 2.06046 1.94392 1.91501 2.31592 2.35887 1.60836 2.00303 2.04125 2.23873 1.92784 1.87032 1.91805 1.94428 1.89664 1.90662 1.93967 2.09936 2.24406 1.90567 1.84320 1.91931 2.00385 1.88107 1.91017 1.77802 1.92521 1.93486 1.92992 1.99860 1.89509 1.77501 1.92828 1.97968 1.92815 1.96350 1.88808 1.85366 1.89320 1.90672 1.97857 1.94096 1.88920 1.92351 1.92945 1.92268 1.90281 1.89196 1.89269 2.24010 2.01660 2.02648 0.31167 2.02364 -1.82965 -0.20022 2.92309 -2.37529 -0.21186 1.84737 -0.21398 -2.34633 1.88103 1.21923 -2.94308 -0.87326 2.04083 -0.08545 -2.15705 -0.38913 -2.51541 1.69618 -3.04742 0.08587 -0.80221 2.33107 0.26328 -2.86478 -1.83599 1.31914 -1.78432 2.42182 0.15314 0.07738 -1.99967 2.01483 2.11543 0.03838 -2.23030 3.05160 -0.08133 -1.15867 1.99158 1.07995 -2.05298 -1.27751 2.92917 0.82782 -3.01130 1.19538 -0.90597 1.01972 -1.05678 3.12505 0.01005 3.13669 -3.11079 0.01585 0.47347 -1.59197 2.55784 -2.68926 1.52848 -0.60489 1.06650 -3.11197 -1.02039 -3.10618 -1.00146 1.09012 -1.01071 1.09401 -3.09760 0.01493 -3.13170 -3.11051 0.02605 0.54499 -1.50462 2.67886 2.64527 0.59566 -1.50404 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3.50703 3.40968 2.73166 2.72314 2.70358 1.82760 2.29061 2.37257 2.38430 2.77571 2.64282 2.71063 2.93733 2.06821 2.92508 2.89772 2.06713 2.55428 2.83832 2.87902 2.08040 2.88684 2.90940 2.06736 2.89761 2.07051 2.06180 2.89342 2.06996 2.06579 2.06929 2.07625 2.06601 2.06521 2.06935 1.56192 1.92088 1.88861 1.63226 2.01546 2.28621 1.82632 2.11001 1.90805 1.55784 1.99267 2.03007 1.47791 2.05615 1.97752 2.06046 1.94391 1.91501 2.31592 2.35887 1.60836 2.00304 2.04125 2.23873 1.92784 1.87032 1.91805 1.94427 1.89664 1.90662 1.93967 2.09936 2.24406 1.90567 1.84320 1.91930 2.00385 1.88107 1.91017 1.77802 1.92521 1.93486 1.92992 1.99860 1.89509 1.77501 1.92828 1.97968 1.92815 1.96350 1.88808 1.85366 1.89319 1.90672 1.97857 1.94096 1.88920 1.92351 1.92945 1.92268 1.90280 1.89196 1.89269 2.24010 2.01660 2.02648 0.31166 2.02364 -1.82966 -0.20022 2.92310 -2.37528 -0.21185 1.84738 -0.21398 -2.34634 1.88102 1.21922 -2.94309 -0.87328 2.04082 -0.08545 -2.15705 -0.38913 -2.51540 1.69619 -3.04741 0.08587 -0.80221 2.33107 0.26328 -2.86477 -1.83599 1.31915 -1.78432 2.42181 0.15313 0.07738 -1.99968 2.01483 2.11543 0.03837 -2.23031 3.05159 -0.08133 -1.15867 1.99159 1.07994 -2.05298 -1.27751 2.92918 0.82783 -3.01131 1.19538 -0.90597 1.01971 -1.05679 3.12505 0.01005 3.13669 -3.11079 0.01585 0.47348 -1.59197 2.55784 -2.68925 1.52849 -0.60489 1.06650 -3.11196 -1.02039 -3.10617 -1.00145 1.09012 -1.01071 1.09402 -3.09760 0.01492 -3.13171 -3.11052 0.02604 0.54499 -1.50463 2.67886 2.64527 0.59565 -1.50405 -1.52036 2.71321 0.61351 -0.65196 1.39536 -2.76452 1.39426 -2.84161 -0.71830 -2.74146 -0.69415 1.42916 0.54722 2.62436 -1.52539 -1.50019 0.57695 2.71038 2.67103 -1.53501 0.59843 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000040 0.000010 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -5.015822e-11 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 1 1 2 2 3 3 4 5 6 7 7 7 8 8 9 9 9 11 11 12 12 13 14 14 15 15 15 16 16 16 17 17 18 18 18 8 11 14 17 12 33 10 19 19 8 10 13 9 20 10 12 21 13 14 18 22 19 15 23 16 24 25 17 26 27 28 29 30 31 32 1.8558 1.8043 1.4455 1.441 1.4307 0.9671 1.2121 1.2555 1.2617 1.4688 1.3985 1.4344 1.5544 1.0945 1.5479 1.5334 1.0939 1.3517 1.502 1.5235 1.1009 1.5276 1.5396 1.094 1.5333 1.0957 1.0911 1.5311 1.0954 1.0932 1.095 1.0987 1.0933 1.0929 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 8 14 12 8 8 10 1 1 1 7 7 9 8 8 8 10 10 12 4 4 7 1 1 13 3 3 3 9 9 18 7 7 11 2 2 2 11 11 15 14 14 14 16 16 24 15 15 15 17 17 26 2 2 2 16 16 28 12 12 12 30 30 31 5 5 6 1 2 3 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 11 17 33 10 13 13 7 9 20 9 20 20 10 12 21 12 21 21 7 9 9 13 14 14 9 18 22 18 22 22 11 19 19 11 15 23 15 23 23 16 24 25 24 25 25 17 26 27 26 27 27 16 28 29 28 29 29 30 31 32 31 32 32 6 13 13 89.4915 110.0584 108.2093 93.5217 115.4773 130.9908 104.6402 120.8948 109.3232 89.2579 114.1714 116.3145 84.6783 117.8085 113.3036 118.0554 111.3783 109.7222 132.6923 135.1533 92.1523 114.7654 116.955 128.2697 110.457 107.1614 109.8964 111.3988 108.6693 109.2412 111.1349 120.2844 128.5753 109.1868 105.6077 109.9681 114.8121 107.7773 109.4445 101.8733 110.3062 110.8591 110.5761 114.5111 108.5808 101.7007 110.4823 113.4274 110.475 112.5 108.1793 106.2067 108.4721 109.2472 113.3637 111.2086 108.2434 110.2088 110.5494 110.1615 109.0227 108.4012 108.4432 128.348 115.5427 116.1085 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 11 11 11 8 8 17 17 17 14 14 14 33 33 33 10 10 10 13 13 13 8 8 13 13 8 8 10 10 1 1 1 7 7 7 20 20 20 8 8 12 12 21 21 8 8 8 10 10 10 21 21 21 1 1 14 14 1 1 1 13 13 13 3 3 3 9 9 9 22 22 22 7 7 11 11 2 2 2 11 11 11 23 23 23 14 14 14 24 24 24 25 25 25 15 15 15 26 26 26 27 27 1 1 1 1 1 2 2 2 2 2 2 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 8 8 8 11 11 14 14 14 17 17 17 12 12 12 8 8 8 8 8 8 10 10 10 10 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 19 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 7 9 20 13 14 11 15 23 16 28 29 9 18 22 1 9 20 1 9 20 4 9 4 9 11 19 11 19 10 12 21 10 12 21 10 12 21 4 7 4 7 4 7 3 18 22 3 18 22 3 18 22 7 19 7 19 2 15 23 2 15 23 30 31 32 30 31 32 30 31 32 5 6 5 6 16 24 25 16 24 25 16 24 25 17 26 27 17 26 27 17 26 27 2 28 29 2 28 29 2 28 17.8571 115.9461 -104.8313 -11.4719 167.481 -136.094 -12.1388 105.8465 -12.2599 -134.4347 107.7749 69.8565 -168.6259 -50.0343 116.9308 -4.8961 -123.5898 -22.2954 -144.1224 97.184 -174.6041 4.9198 -45.9632 133.5607 15.0847 -164.1396 -105.1947 75.581 -102.2338 138.7598 8.7742 4.4335 -114.5729 115.4414 121.2051 2.1988 -127.7869 174.844 -4.6598 -66.3869 114.1093 61.8765 -117.6273 -73.1959 167.8294 47.4309 -172.5349 68.4904 -51.9081 58.4254 -60.5493 179.0522 0.5761 179.7192 -178.2351 0.9081 27.1281 -91.2133 146.5532 -154.083 87.5756 -34.6579 61.1057 -178.3027 -58.4643 -177.971 -57.3793 62.459 -57.9095 62.6821 -177.4795 0.8553 -179.4332 -178.2192 1.4923 31.2259 -86.2085 153.4876 151.5629 34.1285 -86.1754 -87.1097 155.4559 35.152 -37.3545 79.948 -158.3957 79.8853 -162.8122 -41.1559 -157.0742 -39.7717 81.8846 31.353 150.3644 -87.3987 -85.9548 33.0566 155.2935 153.0389 -87.9497 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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3.474697 4.196593 7.172723 2.160350 6.579991 8.660569 9.501288 10.717970 10.220062 1.093286 7.467716 4.888208 3.777655 2.474974 9.097021 9.056587 9.831279 11.403808 11.338931 11.017007 10.047211 0.000000 5.702471 8.160639 3.337328 2.757460 5.687156 7.357951 4.100434 4.160861 2.755800 2.883978 6.182811 2.164324 5.431093 7.650065 8.638142 9.877604 9.428189 1.092863 6.149928 4.584658 3.098627 2.510738 7.912749 8.375916 8.889141 10.433099 10.617794 10.178671 9.437767 1.780029 0.000000 5.522582 8.082308 2.617650 3.813527 6.882098 8.205271 4.750287 4.306656 2.791316 3.627071 6.458716 2.161077 6.054252 7.873628 8.914072 9.984704 9.294879 1.095053 7.077326 4.758044 2.589047 3.065354 8.278547 8.586834 9.365046 10.625120 10.689212 9.974057 9.162580 1.774896 1.775022 0.000000 4.100962 6.978884 0.967125 5.076534 6.753624 7.685353 4.148764 2.930200 2.673311 4.076386 5.411904 1.961351 5.355002 6.742896 7.253517 8.319232 7.801539 3.216842 6.656607 2.543981 3.057257 2.266193 7.518146 6.552502 7.783652 9.204496 8.721145 8.682454 7.364086 3.467947 4.076562 3.543393 0.000000 0.5901912 0.2193965 0.1719797 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 8 8 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 1 0.000487400 -0.028087491 0.007653839 0.000176401 -0.004781643 0.000009419 -0.002581504 -0.008892531 0.000007098 -0.001765228 0.004284820 0.000886123 0.037800390 -0.032437863 -0.040934406 0.032179497 0.003697574 -0.027548074 0.000415853 -0.004962667 0.024331583 -0.004454886 0.005105157 -0.007180437 -0.023371753 0.008501832 -0.005088372 -0.008397889 -0.013621532 -0.019637268 -0.008844429 0.006165547 -0.006992611 -0.004345453 -0.006735785 0.003039997 0.043890033 0.004506738 -0.010315735 0.001061421 0.006152296 -0.007197214 0.001895301 0.003110833 0.014208647 0.013401483 0.001921898 -0.001237834 -0.000181917 -0.010733170 -0.003350830 -0.007460641 -0.005353452 -0.002841805 -0.068167008 0.067339171 0.075654472 0.003921270 -0.005261308 -0.001283751 -0.000263796 0.001823218 0.004770580 0.002838300 0.005910506 0.001843607 -0.006900798 0.006082684 0.005054548 -0.002894066 0.001324245 -0.001285378 -0.002388896 0.000092464 -0.000979338 0.001481501 -0.000846448 0.000280146 0.000412892 -0.000337081 -0.000356502 -0.001348990 -0.000835398 -0.002275404 0.002435776 -0.003268205 0.001201853 0.001055750 0.000078050 0.001834685 0.002784982 -0.001563867 0.000960811 0.001514763 0.000422128 0.000005160 -0.004385758 0.001199280 -0.003237609 0.075654472 0.016567675 4 -1294.89143596 PT28871.100S 2021-10-17T04:23:19.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 S O O O O O 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 H 0.099028 -0.550600 -0.579286 -0.515712 -0.723924 -0.600605 -0.452503 -0.092710 -0.190841 0.575064 -0.191739 0.173139 0.243044 0.174310 -0.209475 -0.229441 0.074780 -0.328344 0.450234 0.158870 0.155924 0.096489 0.119645 0.112853 0.118566 0.115720 0.114291 0.104977 0.099857 0.110963 0.128627 0.112317 0.326481 -1.00000 -19.05969 -14.36800 -10.29680 -10.25629 -10.25342 -10.24576 -10.23554 -10.22657 -10.21765 -10.21127 -10.20586 -10.18372 -10.18229 -10.17580 -7.94680 -5.91160 -5.90829 -5.90202 -1.04889 -1.02680 -1.02095 -0.99524 -0.97488 -0.90599 -0.82409 -0.78700 -0.77869 -0.75081 -0.73622 -0.68032 -0.63906 -0.61097 -0.59570 -0.59199 -0.55400 -0.54683 -0.52526 -0.50884 -0.49030 -0.47885 -0.47066 -0.46763 -0.44019 -0.42941 -0.42355 -0.41512 -0.40344 -0.39607 -0.39359 -0.38719 -0.38296 -0.38045 -0.37222 -0.36668 -0.36160 -0.35302 -0.34866 -0.34651 -0.33163 -0.32752 -0.31798 -0.30446 -0.28322 -0.27066 -0.25732 -0.24913 -0.22018 -0.21661 -0.20530 -0.19412 -0.01426 0.00917 0.01851 0.06637 0.07491 0.10130 0.11199 0.12154 0.12638 0.13216 0.14223 0.14508 0.15433 0.15706 0.16782 0.16951 0.17750 0.18215 0.18402 0.18833 0.19256 0.19751 0.21607 0.21803 0.22761 0.23828 0.25091 0.26639 0.27837 0.28317 0.28894 0.29519 0.30746 0.33070 0.34694 0.36981 0.37646 0.39238 0.40599 0.42993 0.45383 0.45695 0.49996 0.51258 0.52452 0.53267 0.53369 0.54459 0.54764 0.56298 0.56939 0.57362 0.58214 0.58523 0.59983 0.61292 0.62101 0.63191 0.64191 0.64550 0.64915 0.66347 0.67291 0.67969 0.69701 0.69997 0.70659 0.71733 0.73488 0.74917 0.76957 0.78419 0.79091 0.79742 0.80636 0.81165 0.82117 0.83077 0.83663 0.84517 0.85163 0.85451 0.85712 0.86934 0.87666 0.88805 0.89709 0.90222 0.91015 0.91566 0.91640 0.92433 0.93122 0.94327 0.94894 0.95825 0.95960 0.97007 0.98525 0.99598 1.00938 1.01870 1.03091 1.03657 1.04429 1.06315 1.07249 1.07835 1.10635 1.11931 1.12807 1.14671 1.15379 1.18653 1.20304 1.21969 1.22763 1.24396 1.28414 1.29356 1.31083 1.34341 1.36126 1.36780 1.39454 1.41559 1.42915 1.43814 1.46220 1.49069 1.51113 1.51894 1.52531 1.57281 1.57655 1.58805 1.60824 1.62549 1.62730 1.64289 1.64947 1.67288 1.68793 1.70541 1.71138 1.72859 1.73043 1.75180 1.76637 1.78470 1.79110 1.80766 1.81583 1.82209 1.82907 1.84084 1.85900 1.86965 1.88322 1.88888 1.90171 1.90941 1.91363 1.93042 1.94031 1.94492 1.95032 1.96167 1.97474 1.98962 2.00174 2.01542 2.01914 2.02562 2.03481 2.04663 2.05690 2.06844 2.08050 2.09254 2.09780 2.10474 2.12435 2.12929 2.13996 2.15009 2.15465 2.17363 2.18767 2.20192 2.21983 2.23810 2.25178 2.26719 2.27986 2.29004 2.31392 2.33877 2.36359 2.37223 2.38611 2.39342 2.40899 2.42036 2.43023 2.43098 2.44654 2.45909 2.51184 2.51983 2.52508 2.55128 2.57024 2.58301 2.60297 2.62196 2.63422 2.65930 2.66063 2.68634 2.69498 2.70179 2.70859 2.71696 2.72695 2.74537 2.74919 2.76680 2.78116 2.78790 2.79932 2.80226 2.81266 2.82411 2.83549 2.86159 2.87543 2.89231 2.90233 2.93061 2.95182 2.96043 2.96786 2.99737 3.00322 3.00902 3.05148 3.08619 3.11632 3.20879 3.21977 3.22777 3.27801 3.29319 3.30420 3.31126 3.34476 3.42434 3.42953 3.45013 3.45172 3.48847 3.49755 3.50671 3.51792 3.89341 3.94955 3.96778 4.10498 4.16444 4.17427 4.21960 4.32640 4.34127 4.38284 4.45889 4.48379 4.52159 4.54448 4.64021 4.66071 4.71628 4.79577 4.85561 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 O O 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 H 0.097110 -0.554928 -0.570061 -0.515401 -0.646988 -0.649113 -0.488527 -0.075123 -0.189671 0.572302 -0.212654 0.162393 0.216462 0.193319 -0.208953 -0.231442 0.074874 -0.324177 0.494091 0.149368 0.146372 0.099317 0.117673 0.109426 0.118423 0.116379 0.113357 0.105153 0.100416 0.115019 0.122930 0.115114 0.327540 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1680 -14.0790 3.1366 14.4251 -126.0889 -168.8518 -119.8357 -8.9049 -2.8197 -6.8766 12.1699 -30.5930 18.4231 -8.9049 -2.8197 -6.8766 66.5229 -93.1742 26.2368 -1.2240 -14.4471 27.3345 -13.0110 3.9656 3.5494 -9.7048 -5743.3598 -2339.3084 -405.9326 -284.6233 -63.7543 -130.6747 -98.9678 -57.3536 -37.6047 -1460.9460 -1033.2425 -380.1778 3.9258 -45.5592 40.5809 0 -1294.891436 5.838E-9 2.009E-6 9.0480479,-22.7451634,13.6971155,-6.6205628,-2.0963727,-5.112573 C01 [X(C12H14N1O5S1)] -0.0179309 -5.7751091 1.1502994 -0.000000096 0.000000130 -0.000002083 -0.000000185 0.000001619 -0.000000917 -0.000001495 0.000002217 -0.000003074 0.000001041 0.000003693 0.000002102 0.000000470 0.000000939 0.000005473 0.000001211 -0.000001147 0.000004561 -0.000000853 0.000000000 0.000001264 -0.000000170 -0.000000055 -0.000000167 -0.000001800 0.000002574 0.000000451 0.000001947 0.000001829 0.000002207 -0.000000718 0.000000102 0.000000716 0.000000071 0.000000544 -0.000001864 0.000001304 0.000000286 0.000001611 0.000000418 -0.000001962 -0.000000209 0.000000338 -0.000003158 0.000000870 -0.000000440 -0.000003094 -0.000000544 -0.000000535 -0.000001794 -0.000001734 -0.000000115 0.000003891 -0.000000862 0.000004052 -0.000002993 0.000003925 -0.000000485 -0.000001255 -0.000001330 -0.000000002 0.000003299 -0.000001816 -0.000000294 0.000000180 -0.000000258 0.000000514 -0.000000138 0.000001831 -0.000000469 -0.000003916 -0.000000526 0.000000308 -0.000004079 0.000001742 0.000000080 -0.000002914 0.000000589 -0.000000774 -0.000004588 -0.000001238 -0.000001030 -0.000000584 -0.000002186 -0.000001371 -0.000001678 -0.000003159 -0.000000219 0.000003373 -0.000001029 0.000000537 0.000003881 0.000000846 -0.000000219 0.000004843 -0.000001411 -0.000001023 -0.000000044 -0.000003781 270.1970999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;7;2;3;4;5;6;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nS0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3047,-1.665,-.2306;3.0142,-1.26,-1.1516;-4.0062,-2.3902,.6233;-2.4907,1.6679,-1.225;-.1349,3.237,.5582;2.0222,2.7019,.1171;-.978,.5872,.281;-1.2064,-.8507,.475;-2.5134,-.735,-.3583;-2.0757,.734,-.5731;1.1788,-.0895,-.1348;-3.844,-.9936,.3586;.3932,.9789,.1266;2.668,-.1244,-.3269;3.483,-.2898,.9688;4.7422,-1.0021,.4609;4.1618,-1.9375,-.6034;-5.0287,-.5572,-.4941;.7979,2.444,.2799;-1.323,-1.1487,1.5216;-2.4818,-1.3014,-1.2936;-3.8503,-.4298,1.3041;2.9622,.8035,-.8262;2.9421,-.9241,1.6799;3.6682,.678,1.4374;5.4314,-.2834,.0045;5.2815,-1.5423,1.2434;4.8598,-2.1532,-1.4191;3.8426,-2.8918,-.1624;-5.9641,-.7167,.049;-4.9444,.5007,-.7553;-5.0628,-1.1409,-1.42;-3.3695,-2.6444,1.3055; Gaussian 16 GINC-ART GMALLOCI faropenem-pcm_opt_freq 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 0 270.1970999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;7;2;3;4;5;6;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nS0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3047,-1.665,-.2306;3.0142,-1.26,-1.1516;-4.0062,-2.3902,.6233;-2.4907,1.6679,-1.225;-.1349,3.237,.5582;2.0222,2.7019,.1171;-.978,.5872,.281;-1.2064,-.8507,.475;-2.5134,-.735,-.3583;-2.0757,.734,-.5731;1.1788,-.0895,-.1348;-3.844,-.9936,.3586;.3932,.9789,.1266;2.668,-.1244,-.3269;3.483,-.2898,.9688;4.7422,-1.0021,.4609;4.1618,-1.9375,-.6034;-5.0287,-.5572,-.4941;.7979,2.444,.2799;-1.323,-1.1487,1.5216;-2.4818,-1.3014,-1.2936;-3.8503,-.4298,1.3041;2.9622,.8035,-.8262;2.9421,-.9241,1.6799;3.6682,.678,1.4374;5.4314,-.2834,.0045;5.2815,-1.5423,1.2434;4.8598,-2.1532,-1.4191;3.8426,-2.8918,-.1624;-5.9641,-.7167,.049;-4.9444,.5007,-.7552;-5.0628,-1.1409,-1.42;-3.3695,-2.6444,1.3055; faropenem-pcm_opt_freq Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 3 4 5 6 7 7 7 8 8 9 9 9 11 11 12 12 13 14 14 15 15 15 16 16 16 17 17 18 18 18 8 11 14 17 12 33 10 19 19 8 10 13 9 20 10 12 21 13 14 18 22 19 15 23 16 24 25 17 26 27 28 29 30 31 32 1.8558 1.8043 1.4455 1.441 1.4307 0.9671 1.2121 1.2555 1.2617 1.4688 1.3985 1.4344 1.5544 1.0945 1.5479 1.5334 1.0939 1.3517 1.502 1.5235 1.1009 1.5276 1.5396 1.094 1.5333 1.0957 1.0911 1.5311 1.0954 1.0932 1.095 1.0987 1.0933 1.0929 1.0951 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 8 14 12 8 8 10 1 1 1 7 7 9 8 8 8 10 10 12 4 4 7 1 1 13 3 3 3 9 9 18 7 7 11 2 2 2 11 11 15 14 14 14 16 16 24 15 15 15 17 17 26 2 2 2 16 16 28 12 12 12 30 30 31 5 5 6 1 2 3 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 11 17 33 10 13 13 7 9 20 9 20 20 10 12 21 12 21 21 7 9 9 13 14 14 9 18 22 18 22 22 11 19 19 11 15 23 15 23 23 16 24 25 24 25 25 17 26 27 26 27 27 16 28 29 28 29 29 30 31 32 31 32 32 6 13 13 89.4915 110.0584 108.2093 93.5217 115.4773 130.9908 104.6402 120.8948 109.3232 89.2579 114.1714 116.3145 84.6783 117.8085 113.3036 118.0554 111.3783 109.7222 132.6923 135.1533 92.1523 114.7654 116.955 128.2697 110.457 107.1614 109.8964 111.3988 108.6693 109.2412 111.1349 120.2844 128.5753 109.1868 105.6077 109.9681 114.8121 107.7773 109.4445 101.8733 110.3062 110.8591 110.5761 114.5111 108.5808 101.7007 110.4823 113.4274 110.475 112.5 108.1793 106.2067 108.4721 109.2472 113.3637 111.2086 108.2434 110.2088 110.5494 110.1615 109.0227 108.4012 108.4432 128.348 115.5427 116.1085 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 11 11 11 8 8 17 17 17 14 14 14 33 33 33 10 10 10 13 13 13 8 8 13 13 8 8 10 10 1 1 1 7 7 7 20 20 20 8 8 12 12 21 21 8 8 8 10 10 10 21 21 21 1 1 14 14 1 1 1 13 13 13 3 3 3 9 9 9 22 22 22 7 7 11 11 2 2 2 11 11 11 23 23 23 14 14 14 24 24 24 25 25 25 15 15 15 26 26 26 27 27 27 1 1 1 1 1 2 2 2 2 2 2 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 8 8 8 11 11 14 14 14 17 17 17 12 12 12 8 8 8 8 8 8 10 10 10 10 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 19 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 7 9 20 13 14 11 15 23 16 28 29 9 18 22 1 9 20 1 9 20 4 9 4 9 11 19 11 19 10 12 21 10 12 21 10 12 21 4 7 4 7 4 7 3 18 22 3 18 22 3 18 22 7 19 7 19 2 15 23 2 15 23 30 31 32 30 31 32 30 31 32 5 6 5 6 16 24 25 16 24 25 16 24 25 17 26 27 17 26 27 17 26 27 2 28 29 2 28 29 2 28 29 17.8571 115.9461 -104.8313 -11.4719 167.481 -136.094 -12.1388 105.8465 -12.2599 -134.4347 107.7749 69.8565 -168.6259 -50.0343 116.9308 -4.8961 -123.5898 -22.2954 -144.1224 97.184 -174.6041 4.9198 -45.9632 133.5607 15.0847 -164.1396 -105.1947 75.581 -102.2338 138.7598 8.7742 4.4335 -114.5729 115.4414 121.2051 2.1988 -127.7869 174.844 -4.6598 -66.3869 114.1093 61.8765 -117.6273 -73.1959 167.8294 47.4309 -172.5349 68.4904 -51.9081 58.4254 -60.5493 179.0522 0.5761 179.7192 -178.2351 0.9081 27.1281 -91.2133 146.5532 -154.083 87.5756 -34.6579 61.1057 -178.3027 -58.4643 -177.971 -57.3793 62.459 -57.9095 62.6821 -177.4795 0.8553 -179.4332 -178.2192 1.4923 31.2259 -86.2085 153.4876 151.5629 34.1285 -86.1754 -87.1097 155.4559 35.152 -37.3545 79.948 -158.3957 79.8853 -162.8122 -41.1559 -157.0742 -39.7717 81.8846 31.353 150.3644 -87.3987 -85.9548 33.0566 155.2935 153.0389 -87.9497 34.2872 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00121 0.00205 0.00291 0.00360 0.00383 0.00390 0.00531 0.00644 0.01090 0.01393 0.01470 0.01612 0.02316 0.02352 0.02586 0.02835 0.02925 0.03957 0.04058 0.04063 0.04216 0.04491 0.04512 0.04549 0.04866 0.04881 0.05300 0.05505 0.05642 0.05773 0.05912 0.06036 0.06418 0.06670 0.06831 0.07554 0.08109 0.09020 0.09027 0.09716 0.10438 0.11836 0.12408 0.12553 0.13122 0.13214 0.13792 0.14035 0.15714 0.16129 0.17192 0.17813 0.18411 0.19069 0.19177 0.19719 0.20346 0.21277 0.21652 0.22137 0.23612 0.24175 0.24497 0.25691 0.27253 0.28151 0.29577 0.29630 0.29776 0.31093 0.31370 0.31429 0.32584 0.33025 0.33430 0.33517 0.33592 0.33862 0.34090 0.34228 0.34356 0.34546 0.34768 0.34810 0.34942 0.35351 0.36904 0.37427 0.52126 0.56049 0.58190 0.75246 0.84639 Angle between quadratic step and forces= 78.02 degrees. 1 2 0.00006061 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 3.50703 3.40968 2.73166 2.72314 2.70358 1.82760 2.29061 2.37257 2.38430 2.77571 2.64282 2.71063 2.93733 2.06822 2.92508 2.89772 2.06713 2.55428 2.83831 2.87901 2.08040 2.88684 2.90940 2.06736 2.89761 2.07051 2.06180 2.89342 2.06996 2.06579 2.06929 2.07625 2.06601 2.06521 2.06935 1.56192 1.92088 1.88861 1.63226 2.01546 2.28622 1.82632 2.11001 1.90805 1.55784 1.99267 2.03007 1.47792 2.05615 1.97752 2.06046 1.94392 1.91501 2.31592 2.35887 1.60836 2.00303 2.04125 2.23873 1.92784 1.87032 1.91805 1.94428 1.89664 1.90662 1.93967 2.09936 2.24406 1.90567 1.84320 1.91931 2.00385 1.88107 1.91017 1.77802 1.92521 1.93486 1.92992 1.99860 1.89509 1.77501 1.92828 1.97968 1.92815 1.96350 1.88808 1.85366 1.89320 1.90672 1.97857 1.94096 1.88920 1.92351 1.92945 1.92268 1.90281 1.89196 1.89269 2.24010 2.01660 2.02648 0.31167 2.02364 -1.82965 -0.20022 2.92309 -2.37529 -0.21186 1.84737 -0.21398 -2.34633 1.88103 1.21923 -2.94308 -0.87326 2.04083 -0.08545 -2.15705 -0.38913 -2.51541 1.69618 -3.04742 0.08587 -0.80221 2.33107 0.26328 -2.86478 -1.83599 1.31914 -1.78432 2.42182 0.15314 0.07738 -1.99967 2.01483 2.11543 0.03838 -2.23030 3.05160 -0.08133 -1.15867 1.99158 1.07995 -2.05298 -1.27751 2.92917 0.82782 -3.01130 1.19538 -0.90597 1.01972 -1.05678 3.12505 0.01005 3.13669 -3.11079 0.01585 0.47347 -1.59197 2.55784 -2.68926 1.52848 -0.60489 1.06650 -3.11197 -1.02039 -3.10618 -1.00146 1.09012 -1.01071 1.09401 -3.09760 0.01493 -3.13170 -3.11051 0.02605 0.54499 -1.50462 2.67886 2.64527 0.59566 -1.50404 -1.52035 2.71322 0.61352 -0.65196 1.39536 -2.76453 1.39426 -2.84161 -0.71831 -2.74146 -0.69415 1.42916 0.54721 2.62435 -1.52540 -1.50020 0.57695 2.71038 2.67103 -1.53501 0.59842 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 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 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00002 -0.00002 -0.00000 0.00000 -0.00000 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 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -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 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00011 0.00011 0.00011 -0.00011 -0.00011 -0.00011 -0.00011 -0.00011 -0.00011 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00004 -0.00003 -0.00001 -0.00004 -0.00003 -0.00001 -0.00004 -0.00003 -0.00000 0.00001 0.00002 0.00003 0.00002 0.00003 -0.00002 -0.00002 -0.00002 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 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0.00006 0.00005 0.00006 3.50703 3.40968 2.73166 2.72314 2.70358 1.82760 2.29061 2.37258 2.38430 2.77571 2.64282 2.71063 2.93734 2.06821 2.92508 2.89771 2.06713 2.55428 2.83832 2.87902 2.08040 2.88683 2.90941 2.06736 2.89761 2.07051 2.06180 2.89341 2.06996 2.06579 2.06929 2.07625 2.06601 2.06521 2.06935 1.56192 1.92088 1.88861 1.63226 2.01546 2.28622 1.82632 2.11001 1.90805 1.55784 1.99266 2.03007 1.47791 2.05616 1.97751 2.06048 1.94390 1.91501 2.31592 2.35887 1.60836 2.00304 2.04125 2.23873 1.92784 1.87032 1.91805 1.94428 1.89664 1.90662 1.93967 2.09936 2.24406 1.90568 1.84321 1.91930 2.00384 1.88107 1.91017 1.77803 1.92521 1.93485 1.92991 1.99860 1.89509 1.77501 1.92828 1.97968 1.92815 1.96350 1.88809 1.85365 1.89319 1.90673 1.97858 1.94095 1.88921 1.92351 1.92945 1.92268 1.90280 1.89196 1.89269 2.24009 2.01660 2.02648 0.31166 2.02363 -1.82966 -0.20021 2.92310 -2.37518 -0.21176 1.84748 -0.21408 -2.34644 1.88091 1.21912 -2.94319 -0.87337 2.04083 -0.08544 -2.15704 -0.38912 -2.51539 1.69620 -3.04742 0.08585 -0.80221 2.33106 0.26327 -2.86479 -1.83600 1.31913 -1.78433 2.42178 0.15311 0.07737 -1.99971 2.01480 2.11542 0.03834 -2.23033 3.05160 -0.08132 -1.15865 1.99161 1.07996 -2.05296 -1.27753 2.92916 0.82781 -3.01134 1.19535 -0.90601 1.01968 -1.05681 3.12502 0.01005 3.13669 -3.11079 0.01585 0.47347 -1.59199 2.55782 -2.68926 1.52847 -0.60491 1.06649 -3.11197 -1.02039 -3.10618 -1.00146 1.09012 -1.01071 1.09401 -3.09760 0.01493 -3.13170 -3.11051 0.02605 0.54493 -1.50468 2.67881 2.64522 0.59561 -1.50409 -1.52041 2.71316 0.61347 -0.65196 1.39535 -2.76453 1.39426 -2.84161 -0.71830 -2.74147 -0.69415 1.42915 0.54728 2.62441 -1.52533 -1.50013 0.57700 2.71044 2.67109 -1.53496 0.59848 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000000 0.000301 0.000061 0.000015 0.000010 0.000060 0.000040 YES YES NO NO -2.165754e-10 6-31G(d,p) (6D, 7F) 33 33 33 1.00e+00 60 F 0.000000 2.890298 0.000000 4.454062 7.328960 0.000000 4.462209 6.235525 4.709668 0.000000 4.984481 5.750045 6.830531 3.345406 0.000000 4.705368 4.276693 7.907380 4.820437 2.265815 0.000000 2.641887 4.626229 4.260554 2.392494 2.794424 3.674173 0.000000 1.855838 4.541619 3.198622 3.298930 4.226596 4.813760 1.468840 0.000000 2.970275 5.608817 2.435497 2.554552 4.719529 5.710476 2.124715 1.554369 0.000000 3.396876 5.497020 3.862560 1.212136 3.363199 4.597931 1.398521 2.089429 1.547886 0.000000 1.804326 2.402620 5.722969 4.212194 3.643019 2.926851 2.298405 2.576877 3.754863 3.385559 0.000000 4.243754 7.027551 1.430672 3.379740 5.629854 6.937370 3.274016 2.644100 1.533406 2.641960 5.127347 0.000000 2.669436 3.676413 5.563512 3.258648 2.358818 2.371095 1.434401 2.455113 3.408984 2.577798 1.351668 4.679635 0.000000 2.822834 1.445534 7.112131 5.534591 4.465284 2.932923 3.764242 4.022627 5.217374 4.827029 1.501971 6.605479 2.568608 0.000000 3.664906 2.378543 7.785805 6.658078 5.069054 3.436430 4.598082 4.748487 6.157556 5.858661 2.562624 7.385958 3.444586 1.539590 0.000000 4.539730 2.377506 8.859324 7.892128 6.462597 4.608237 5.939594 5.950479 7.306534 7.110987 3.726270 8.586817 4.790556 2.385984 1.533348 0.000000 3.884700 1.441024 8.272040 7.592173 6.825389 5.159504 5.794297 5.582229 6.787058 6.785563 3.540172 8.118479 4.820831 2.365375 2.376503 1.531131 0.000000 5.453621 8.100299 2.377851 3.453496 6.281125 7.791684 4.280059 3.954238 2.525301 3.224005 6.235517 1.523509 5.669454 7.710756 8.640639 9.827555 9.294276 0.000000 4.169894 4.547633 6.823963 3.698894 1.255512 1.261720 2.569297 3.861364 4.634424 3.450900 2.595339 5.776719 1.527648 3.234577 3.893303 5.240804 5.594074 6.599655 0.000000 2.446660 5.096060 3.089939 4.103743 4.644786 5.290547 2.161438 1.094452 2.263217 2.915345 3.181932 2.780694 3.068926 4.516058 4.913317 6.159007 5.934754 4.259755 4.352892 0.000000 3.004454 5.497984 2.680301 2.970053 5.434497 6.188856 2.882280 2.226637 1.093878 2.197030 4.026388 2.163327 3.934807 5.370369 6.459142 7.440016 6.709612 2.771258 5.221113 3.048229 0.000000 4.598345 7.337635 2.081066 3.556002 5.273121 6.760348 3.214240 2.802683 2.155011 2.833361 5.241966 1.100901 4.623692 6.726237 7.342249 8.652711 8.372917 2.153720 5.559967 2.636537 3.062764 0.000000 3.675730 2.089616 7.801279 5.535425 4.175032 2.318942 4.098543 4.669762 5.706866 5.044720 2.110953 7.138512 2.745633 1.093998 2.165308 2.843382 3.000221 8.112791 2.932471 5.261827 5.855467 7.243616 0.000000 3.339867 2.852250 7.179432 6.683681 5.295298 4.054109 4.428077 4.320465 5.826800 5.744806 2.664277 6.913870 3.539832 2.177531 1.095666 2.175441 2.779947 8.270095 4.231018 4.273917 6.196965 6.820682 3.043902 0.000000 4.425563 3.299492 8.305038 6.782415 4.667482 2.923834 4.788861 5.198542 6.590417 6.085867 3.042695 7.771247 3.540392 2.181052 1.091056 2.220290 3.353967 8.994105 3.563398 5.315691 7.014240 7.600888 2.374504 1.775589 0.000000 5.314880 2.851945 9.689712 8.251019 6.609326 4.532889 6.474174 6.678566 7.965892 7.597690 4.259291 9.309326 5.195335 2.787714 2.174037 1.095375 2.171991 10.475617 5.383694 6.976586 8.083367 9.373401 2.822803 3.068247 2.466995 0.000000 5.191984 3.310046 9.346945 8.763883 7.255922 5.468500 6.681514 6.569715 7.998583 7.912602 4.565292 9.184739 5.612383 3.362488 2.208856 1.093168 2.195549 10.501940 6.076347 6.622101 8.170903 9.199538 3.894203 2.458820 2.751346 1.772579 0.000000 4.732852 2.067742 9.101281 8.286611 7.609905 5.829550 6.669313 6.487064 7.582859 7.559885 4.411098 8.958830 5.670048 3.180045 3.327238 2.207537 1.095023 10.059098 6.365542 6.919810 7.391895 9.287160 3.562877 3.846057 4.194668 2.418682 2.764050 0.000000 3.745201 2.080273 7.903968 7.875945 7.341767 5.889058 5.961396 5.483076 6.714780 6.952765 3.866420 7.934636 5.192684 3.010827 2.860015 2.183731 1.098706 9.179378 6.159284 5.705940 6.618700 8.209301 3.856249 2.841978 3.915754 3.058794 2.422370 1.777500 0.000000 6.346225 9.074453 2.638884 4.401518 7.061840 8.687406 5.158955 4.778626 3.474697 4.196593 7.172723 2.160350 6.579991 8.660569 9.501288 10.717970 10.220062 1.093286 7.467716 4.888208 3.777655 2.474974 9.097021 9.056587 9.831279 11.403808 11.338931 11.017007 10.047211 0.000000 5.702471 8.160639 3.337328 2.757460 5.687156 7.357951 4.100434 4.160861 2.755800 2.883978 6.182811 2.164324 5.431093 7.650065 8.638142 9.877604 9.428189 1.092863 6.149928 4.584658 3.098627 2.510738 7.912749 8.375916 8.889141 10.433099 10.617794 10.178671 9.437767 1.780029 0.000000 5.522582 8.082308 2.617650 3.813527 6.882098 8.205271 4.750287 4.306656 2.791316 3.627071 6.458716 2.161077 6.054252 7.873628 8.914072 9.984704 9.294879 1.095053 7.077326 4.758044 2.589047 3.065354 8.278547 8.586834 9.365046 10.625120 10.689212 9.974057 9.162580 1.774896 1.775022 0.000000 4.100962 6.978884 0.967125 5.076534 6.753624 7.685353 4.148764 2.930200 2.673311 4.076386 5.411904 1.961351 5.355002 6.742896 7.253517 8.319232 7.801539 3.216842 6.656607 2.543981 3.057257 2.266193 7.518146 6.552502 7.783652 9.204496 8.721145 8.682454 7.364086 3.467947 4.076562 3.543393 0.000000 0.5901912 0.2193965 0.1719797 1 -1294.89143596 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. 102 vectors produced by pass 0 Test12= 2.13D-14 1.00D-09 XBig12= 1.69D+02 4.84D+00. AX will form 6 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.13D-14 1.00D-09 XBig12= 3.94D+01 1.32D+00. 100 vectors produced by pass 2 Test12= 2.13D-14 1.00D-09 XBig12= 4.03D-01 8.75D-02. 99 vectors produced by pass 3 Test12= 2.13D-14 1.00D-09 XBig12= 1.62D-03 5.88D-03. 99 vectors produced by pass 4 Test12= 2.13D-14 1.00D-09 XBig12= 3.96D-06 2.65D-04. 77 vectors produced by pass 5 Test12= 2.13D-14 1.00D-09 XBig12= 4.47D-09 5.15D-06. 25 vectors produced by pass 6 Test12= 2.13D-14 1.00D-09 XBig12= 3.84D-12 1.90D-07. 3 vectors produced by pass 7 Test12= 2.13D-14 1.00D-09 XBig12= 3.69D-15 7.98D-09. InvSVY: IOpt=1 It= 1 EMax= 5.30D-15 Solved reduced A of dimension 607 with 102 vectors. Isotropic polarizability for W= 0.000000 213.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT28687.300S 2021-10-17T04:31:13.000 -19.05969 -14.36800 -10.29680 -10.25629 -10.25342 -10.24576 -10.23554 -10.22657 -10.21765 -10.21127 -10.20586 -10.18372 -10.18229 -10.17580 -7.94680 -5.91160 -5.90829 -5.90202 -1.04889 -1.02680 -1.02095 -0.99524 -0.97488 -0.90599 -0.82409 -0.78700 -0.77869 -0.75081 -0.73622 -0.68032 -0.63905 -0.61097 -0.59570 -0.59199 -0.55400 -0.54683 -0.52526 -0.50884 -0.49030 -0.47885 -0.47066 -0.46763 -0.44019 -0.42941 -0.42355 -0.41512 -0.40344 -0.39607 -0.39359 -0.38719 -0.38296 -0.38045 -0.37222 -0.36668 -0.36160 -0.35302 -0.34866 -0.34651 -0.33163 -0.32752 -0.31798 -0.30446 -0.28322 -0.27066 -0.25732 -0.24913 -0.22018 -0.21661 -0.20530 -0.19412 -0.01426 0.00917 0.01851 0.06637 0.07491 0.10130 0.11199 0.12154 0.12638 0.13216 0.14223 0.14508 0.15433 0.15706 0.16782 0.16951 0.17750 0.18215 0.18402 0.18833 0.19256 0.19751 0.21607 0.21803 0.22761 0.23828 0.25091 0.26639 0.27837 0.28317 0.28894 0.29519 0.30746 0.33070 0.34694 0.36981 0.37646 0.39238 0.40599 0.42993 0.45383 0.45695 0.49996 0.51258 0.52452 0.53267 0.53369 0.54459 0.54764 0.56298 0.56939 0.57362 0.58214 0.58523 0.59983 0.61292 0.62101 0.63191 0.64191 0.64550 0.64915 0.66347 0.67291 0.67969 0.69701 0.69997 0.70659 0.71733 0.73488 0.74917 0.76958 0.78419 0.79091 0.79742 0.80636 0.81165 0.82117 0.83077 0.83663 0.84517 0.85163 0.85451 0.85712 0.86934 0.87666 0.88805 0.89709 0.90222 0.91015 0.91566 0.91640 0.92433 0.93122 0.94327 0.94894 0.95825 0.95960 0.97007 0.98525 0.99598 1.00938 1.01870 1.03091 1.03657 1.04429 1.06315 1.07249 1.07835 1.10635 1.11931 1.12807 1.14671 1.15379 1.18653 1.20304 1.21969 1.22763 1.24396 1.28414 1.29356 1.31083 1.34341 1.36126 1.36780 1.39454 1.41559 1.42915 1.43814 1.46220 1.49069 1.51113 1.51894 1.52531 1.57281 1.57655 1.58805 1.60824 1.62549 1.62730 1.64289 1.64947 1.67288 1.68793 1.70541 1.71138 1.72859 1.73043 1.75180 1.76637 1.78470 1.79110 1.80766 1.81583 1.82209 1.82907 1.84084 1.85900 1.86965 1.88322 1.88888 1.90171 1.90941 1.91363 1.93042 1.94031 1.94492 1.95032 1.96167 1.97474 1.98962 2.00174 2.01542 2.01914 2.02562 2.03481 2.04663 2.05690 2.06844 2.08050 2.09254 2.09780 2.10474 2.12435 2.12929 2.13996 2.15009 2.15465 2.17363 2.18767 2.20192 2.21983 2.23810 2.25178 2.26719 2.27986 2.29004 2.31392 2.33877 2.36359 2.37223 2.38611 2.39342 2.40899 2.42036 2.43023 2.43098 2.44654 2.45909 2.51184 2.51983 2.52508 2.55128 2.57024 2.58301 2.60297 2.62196 2.63422 2.65930 2.66063 2.68634 2.69498 2.70179 2.70859 2.71696 2.72695 2.74537 2.74919 2.76680 2.78116 2.78790 2.79932 2.80226 2.81266 2.82411 2.83549 2.86159 2.87543 2.89231 2.90233 2.93061 2.95182 2.96043 2.96786 2.99737 3.00322 3.00902 3.05148 3.08619 3.11632 3.20879 3.21977 3.22777 3.27801 3.29319 3.30420 3.31126 3.34477 3.42434 3.42953 3.45013 3.45172 3.48847 3.49755 3.50671 3.51792 3.89341 3.94955 3.96778 4.10498 4.16444 4.17427 4.21960 4.32640 4.34127 4.38284 4.45889 4.48379 4.52159 4.54448 4.64021 4.66071 4.71628 4.79577 4.85561 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 O O 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 H 0.097109 -0.554928 -0.570060 -0.515404 -0.646989 -0.649112 -0.488525 -0.075123 -0.189671 0.572304 -0.212654 0.162392 0.216463 0.193319 -0.208954 -0.231442 0.074875 -0.324177 0.494091 0.149367 0.146372 0.099317 0.117673 0.109426 0.118423 0.116379 0.113357 0.105153 0.100416 0.115020 0.122930 0.115114 0.327540 -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 S O O O O O N C C C C C C C C C C C C 0.097109 -0.554928 -0.242520 -0.515404 -0.646989 -0.649112 -0.488525 0.074245 -0.043300 0.572304 -0.212654 0.261710 0.216463 0.310992 0.018895 -0.001705 0.280443 0.028887 0.494091 -1.00000 259.705 -19.662 229.570 3.455 0.415 150.296 276.400 -29.182 276.034 0.775 0.851 184.321 -1.8451 -0.0025 -0.0018 -0.0013 8.2831 14.7224 40.3197 44.3183 53.1729 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 40.1321 44.2966 53.0785 58.4146 68.7363 78.7651 99.5704 133.6056 144.8697 159.8249 172.2868 199.7982 230.6049 236.5568 261.6558 278.4567 305.0225 336.2943 343.8456 378.3414 398.2787 442.7118 463.4663 505.2610 543.9533 574.1430 576.8660 643.3160 677.0621 716.9174 722.9778 770.3592 785.9548 803.4936 842.6205 871.8944 891.1858 897.4172 910.8611 937.2508 945.0434 947.1292 972.1681 1021.1350 1033.9185 1066.7195 1074.7468 1077.9458 1107.6454 1119.2916 1135.3547 1149.4513 1186.4840 1198.0681 1205.0758 1220.4020 1230.6623 1258.3240 1264.6183 1277.0726 1293.9166 1302.1396 1313.2088 1330.6403 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