Gaussian 16 GINC-DIZZY GMALLOCI cefprozil opt 6-31G** ES64L-G16RevA.03 16-Apr-2018 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 46 46 (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 370.2746999999997 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;7;8;9;2;3;4;5;6;1;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2013,-1.0285,.9496;2.0911,2.796,-.9005;-2.3133,2.35,1.613;4.3571,1.5999,-.6509;4.7165,-.3925,-1.7144;-5.163,-3.5676,-.1891;2.0574,.734,.2451;-.8482,1.674,-.0521;-4.2812,2.7164,-.291;1.054,.5305,1.2747;.3773,1.8084,.7336;1.6576,1.9674,-.1346;3.0176,-.1767,-.0658;1.7257,-2.0214,1.1145;2.9267,-1.4623,.3537;-2.1137,1.9615,.4632;4.1242,.2997,-.9133;-3.2339,1.7225,-.5433;3.9385,-2.4761,.1209;-3.7514,.3021,-.4481;5.2436,-2.228,.2064;-3.6844,-.5158,-1.5615;-4.2798,-.1434,.7501;5.7973,-.8843,.5499;-4.1618,-1.8235,-1.4738;-4.7571,-1.4511,.8378;-4.6982,-2.2911,-.274;-5.253,-3.8146,.7342;-.8187,1.3626,-1.0124;-4.4029,2.8319,.705;-4.0135,3.5993,-.7021;-5.1489,2.4029,-.7021;1.3452,.5735,2.3242;-.0587,2.5554,1.3969;2.0679,-1.978,2.1485;1.5755,-2.9863,.6302;-2.8968,1.8647,-1.57;3.6989,-3.5071,-.1392;5.8488,-3.1104,-.0014;-3.2626,-.1363,-2.4922;-4.3194,.5246,1.6105;5.842,-.7759,1.6336;6.7999,-.7872,.1334;5.1542,-.109,.1334;-4.1157,-2.4799,-2.3428;-5.1762,-1.8166,1.7753; g16 Output=mol.log NProcShared=16 Mem=8Gb 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 cefprozil opt 6-31G** Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 3 4 5 6 6 7 7 7 8 8 8 9 9 9 9 10 10 11 11 13 13 14 14 14 15 16 18 18 19 19 20 20 21 21 22 22 23 23 24 24 24 25 25 26 26 10 14 12 16 17 17 27 28 10 12 13 11 16 29 18 30 31 32 11 33 12 34 15 17 15 35 36 19 18 20 37 21 38 22 23 24 39 25 40 26 41 42 43 44 27 45 27 46 1.8065 1.8267 1.2088 1.23 1.3467 1.2131 1.3611 0.96 1.452 1.351 1.3594 1.4619 1.3963 1.01 1.4657 1.01 1.01 1.01 1.5439 1.09 1.5551 1.09 1.3554 1.473 1.5277 1.09 1.09 1.4511 1.5248 1.5147 1.09 1.3312 1.09 1.3832 1.3832 1.4934 1.09 1.3949 1.09 1.3948 1.09 1.09 1.09 1.09 1.395 1.09 1.3947 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 10 27 10 10 12 11 11 16 18 18 18 30 30 31 1 1 1 7 7 11 8 8 8 10 10 12 2 2 7 7 7 15 1 1 1 15 15 35 13 13 14 3 3 8 4 4 5 9 9 9 16 16 20 15 15 21 18 18 22 19 19 24 20 20 25 20 20 26 21 21 21 42 42 43 22 22 27 23 23 27 6 6 25 1 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 14 28 12 13 13 16 29 29 30 31 32 31 32 32 7 11 33 11 33 33 10 12 34 12 34 34 7 11 11 15 17 17 15 35 36 35 36 36 14 19 19 8 18 18 5 13 13 16 20 37 20 37 37 21 38 38 22 23 23 24 39 39 25 40 40 26 41 41 42 43 44 43 44 44 27 45 45 27 46 46 25 26 26 93.3785 109.4711 97.0502 123.8064 139.1421 122.8523 120.9874 116.1603 109.471 109.4711 109.4714 109.4713 109.4714 109.4711 108.6349 116.3817 109.475 86.4665 119.5126 114.9556 118.6642 113.5473 93.1373 85.3794 121.9591 126.7979 134.2476 135.9811 89.6209 121.15 116.4585 122.3596 114.3414 109.0273 109.0275 102.1819 102.182 119.9999 123.6423 124.4898 111.8615 123.8559 123.1856 112.9517 126.5205 109.2728 124.2068 107.7595 112.3916 107.1396 110.8845 111.9692 106.6899 122.8927 123.0812 114.026 119.1675 119.1412 121.6913 123.0908 112.4082 124.5009 119.1557 120.0102 120.8341 119.152 120.0166 120.8314 109.4714 109.471 109.4715 109.4711 109.4713 109.4711 119.9961 119.9992 120.0047 120.0055 120.0023 119.9922 119.9551 120.0455 119.9994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 14 14 14 10 10 10 28 28 12 12 12 13 13 13 10 10 13 13 10 10 12 12 16 16 16 29 29 29 11 11 29 29 30 30 30 31 31 31 32 32 32 1 1 1 7 7 7 33 33 33 8 8 10 10 34 34 7 7 17 17 7 7 15 15 1 1 35 35 36 36 13 13 14 14 3 3 3 8 8 8 9 9 16 16 37 37 15 15 38 38 18 18 23 23 18 18 22 22 19 19 19 39 39 39 20 20 40 40 20 20 41 41 22 22 45 45 23 23 46 46 1 1 1 1 1 1 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 10 10 10 14 14 14 27 27 10 10 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 11 11 16 16 16 16 18 18 18 18 18 18 18 18 18 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 17 17 17 17 15 15 15 15 15 15 19 19 19 19 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 7 11 33 15 35 36 25 26 1 11 33 1 11 33 2 11 2 11 15 17 15 17 10 12 34 10 12 34 3 18 3 18 16 20 37 16 20 37 16 20 37 8 12 34 8 12 34 8 12 34 2 7 2 7 2 7 14 19 14 19 4 5 4 5 13 19 13 19 13 19 21 38 21 38 9 20 37 9 20 37 22 23 22 23 22 23 24 39 24 39 25 40 25 40 26 41 26 41 42 43 44 42 43 44 27 45 27 45 27 46 27 46 6 26 6 26 6 25 6 25 61.2261 156.6576 -70.8924 -46.887 66.7537 -160.528 163.4619 -16.4928 126.4255 9.7457 -107.0487 -53.9201 -170.5999 72.6057 174.431 -9.657 -5.13 170.782 15.0999 -166.9076 -165.4245 12.568 103.9824 -158.0803 -25.3718 -76.0173 21.92 154.6286 -0.0102 -179.0906 179.9895 0.9091 -40.572 81.8945 -161.2266 79.4279 -158.1056 -41.2267 -160.5723 -38.1058 78.7732 -3.1221 -117.4908 111.3703 105.9486 -8.4201 -139.559 -133.011 112.6203 -18.5186 65.5001 -110.2856 -175.177 9.0373 -48.1121 136.1022 4.1786 -176.8207 -173.6937 5.307 32.0536 -147.9645 -149.9803 30.0016 19.2977 -159.8148 -98.3304 82.5571 136.9261 -42.1863 40.0011 -139.9988 -140.8953 39.1048 34.3516 -89.0381 151.9249 -146.5609 90.0494 -28.9877 118.7637 -61.1906 -120.5529 59.4928 1.6166 -178.3378 0.0059 -179.9941 -179.9942 0.0058 -179.9597 0.04 -0.0066 179.9931 179.964 -0.0361 0.0109 -179.9892 85.6845 -154.3157 -34.3158 -94.3156 25.6842 145.6841 0.002 -179.9981 -179.9978 0.0022 -0.0105 179.9895 179.9896 -0.0104 -179.9565 -0.0017 0.0436 179.9983 179.9607 0.006 -0.0393 -179.9939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 46 1.00e+00 60 F Berny optimization. local minimum Step number 40 out of a maximum of 261 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00150 0.00328 0.00358 0.00476 0.00569 0.00777 0.00990 0.01054 0.01165 0.01409 0.01429 0.01597 0.01656 0.01778 0.01805 0.01887 0.02135 0.02155 0.02157 0.02162 0.02181 0.02206 0.02234 0.02248 0.02294 0.02324 0.02518 0.03402 0.03553 0.03747 0.04126 0.04758 0.05321 0.05429 0.05651 0.05964 0.06173 0.06281 0.06778 0.07015 0.07040 0.07381 0.07537 0.07791 0.08934 0.10902 0.12043 0.12534 0.12994 0.15281 0.15578 0.15778 0.15921 0.15977 0.15997 0.16000 0.16004 0.16007 0.16021 0.16025 0.16056 0.16107 0.16156 0.16486 0.18558 0.20765 0.21278 0.21654 0.22006 0.22409 0.22567 0.22983 0.23215 0.23609 0.24097 0.24184 0.24716 0.24841 0.25021 0.25331 0.25609 0.26002 0.26143 0.26557 0.27472 0.28299 0.29803 0.31256 0.32050 0.33382 0.33989 0.34734 0.34767 0.34790 0.34806 0.34807 0.34812 0.34814 0.34815 0.34818 0.34827 0.34836 0.34898 0.34938 0.35746 0.35945 0.36348 0.37317 0.39304 0.41107 0.42423 0.43298 0.45337 0.45972 0.46006 0.46110 0.46451 0.46511 0.47660 0.48064 0.48315 0.50106 0.52710 0.53071 0.55444 0.56571 0.63244 0.65667 0.91474 0.97017 1.00144 -2.23294867e-12 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 3.45951 3.49359 2.28984 2.32942 2.37605 2.36559 2.56597 1.82970 2.76258 2.60934 2.65926 2.72077 2.54619 1.91306 2.87278 1.95660 1.93503 1.93199 2.94893 2.06444 2.94025 2.06053 2.56199 2.92713 2.87934 2.07085 2.06877 2.79440 2.91772 2.85743 2.06026 2.53839 2.06354 2.65090 2.65149 2.83428 2.06058 2.62581 2.05234 2.62780 2.05212 2.07461 2.07401 2.06024 2.64848 2.04943 2.64983 2.05257 1.62119 1.91963 1.66529 2.21984 2.34032 2.13757 2.06822 2.07710 1.85636 1.95864 1.95232 1.87627 1.92620 1.89261 1.93041 2.06537 1.91327 1.53745 1.97496 2.01411 2.08528 2.02582 1.88617 1.48185 1.97009 1.99314 2.33502 2.35509 1.59237 2.07030 1.99387 2.21886 2.04026 1.88436 1.82583 1.93455 1.90839 1.85969 2.17013 2.16354 1.94951 2.18107 2.08096 2.02080 2.25754 1.98585 2.03971 1.81553 1.94339 1.86606 1.96835 1.93996 1.92545 2.24382 1.99665 2.03904 2.08778 2.11888 2.07649 2.23825 2.03508 2.00971 2.10819 2.09267 2.08232 2.10565 2.09997 2.07756 1.92465 1.93063 1.96552 1.85611 1.90869 1.87439 2.09080 2.11181 2.08057 2.09203 2.09527 2.09587 2.04721 2.14278 2.09319 0.96679 2.70059 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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 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 3.45951 3.49359 2.28984 2.32942 2.37605 2.36559 2.56597 1.82970 2.76258 2.60934 2.65926 2.72077 2.54619 1.91306 2.87278 1.95660 1.93503 1.93199 2.94893 2.06444 2.94025 2.06053 2.56199 2.92713 2.87934 2.07085 2.06877 2.79440 2.91772 2.85743 2.06026 2.53839 2.06354 2.65090 2.65149 2.83428 2.06058 2.62581 2.05234 2.62780 2.05212 2.07461 2.07401 2.06024 2.64848 2.04943 2.64983 2.05257 1.62119 1.91963 1.66529 2.21984 2.34032 2.13757 2.06822 2.07710 1.85636 1.95864 1.95232 1.87627 1.92620 1.89261 1.93041 2.06537 1.91327 1.53745 1.97496 2.01411 2.08528 2.02582 1.88617 1.48185 1.97009 1.99314 2.33502 2.35509 1.59237 2.07030 1.99387 2.21886 2.04026 1.88436 1.82583 1.93455 1.90839 1.85969 2.17013 2.16353 1.94951 2.18107 2.08096 2.02080 2.25754 1.98585 2.03971 1.81553 1.94339 1.86606 1.96835 1.93996 1.92545 2.24382 1.99665 2.03904 2.08778 2.11888 2.07649 2.23825 2.03508 2.00971 2.10819 2.09267 2.08232 2.10565 2.09997 2.07756 1.92465 1.93063 1.96552 1.85611 1.90869 1.87439 2.09080 2.11181 2.08057 2.09203 2.09527 2.09587 2.04721 2.14278 2.09319 0.96679 2.70059 -1.22281 -0.81198 1.38233 -2.92503 -3.14000 0.00466 2.00598 -0.08246 -2.12284 -0.81552 -2.90396 1.33885 -3.02201 0.08267 -0.23693 2.86775 0.17669 -2.94763 -2.51360 0.64526 2.18683 -2.36186 -0.09705 -0.98141 0.75309 3.01790 -0.01238 -3.12509 -3.12720 0.04328 -0.47571 1.64905 -2.52980 1.57142 -2.58701 -0.48267 -2.57998 -0.45522 1.64912 0.15508 -1.88970 2.40130 2.11790 0.07312 -1.91907 -2.16134 2.07707 0.08488 0.92479 -2.17916 3.02655 -0.07740 -1.28756 1.89168 0.07320 -3.06347 -3.08814 0.05838 0.98329 -2.14542 -2.13929 1.01518 0.37526 -2.77072 -1.79380 1.34340 2.44429 -0.70169 0.98575 -2.25184 -2.15147 0.89412 0.39315 -1.71495 2.39542 -2.77557 1.39952 -0.77329 1.84492 -1.28682 -2.40488 0.74657 -0.22414 2.92732 -0.02388 3.09868 -3.06750 0.05507 -3.12824 0.01507 0.00374 -3.13614 3.12546 -0.01937 -0.00633 3.13202 2.13345 -2.10145 -0.00390 -0.98935 1.05893 -3.12669 0.00147 -3.13901 3.14136 0.00088 0.00370 3.13942 -3.13470 0.00102 3.14040 -0.00417 -0.00228 3.13634 3.14005 0.00160 0.00433 -3.13412 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000148 0.000028 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -1.003749e-11 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 3 4 5 6 6 7 7 7 8 8 8 9 9 9 9 10 10 11 11 13 13 14 14 14 15 16 18 18 19 19 20 20 21 21 22 22 23 23 24 24 24 25 25 26 26 10 14 12 16 17 17 27 28 10 12 13 11 16 29 18 30 31 32 11 33 12 34 15 17 15 35 36 19 18 20 37 21 38 22 23 24 39 25 40 26 41 42 43 44 27 45 27 46 1.8307 1.8487 1.2117 1.2327 1.2574 1.2518 1.3579 0.9682 1.4619 1.3808 1.4072 1.4398 1.3474 1.0123 1.5202 1.0354 1.024 1.0224 1.5605 1.0925 1.5559 1.0904 1.3557 1.549 1.5237 1.0958 1.0947 1.4787 1.544 1.5121 1.0902 1.3433 1.092 1.4028 1.4031 1.4998 1.0904 1.3895 1.0861 1.3906 1.0859 1.0978 1.0975 1.0902 1.4015 1.0845 1.4022 1.0862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 10 27 10 10 12 11 11 16 18 18 18 30 30 31 1 1 1 7 7 11 8 8 8 10 10 12 2 2 7 7 7 15 1 1 1 15 15 35 13 13 14 3 3 8 4 4 5 9 9 9 16 16 20 15 15 21 18 18 22 19 19 24 20 20 25 20 20 26 21 21 21 42 42 43 22 22 27 23 23 27 6 6 25 1 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 14 28 12 13 13 16 29 29 30 31 32 31 32 32 7 11 33 11 33 33 10 12 34 12 34 34 7 11 11 15 17 17 15 35 36 35 36 36 14 19 19 8 18 18 5 13 13 16 20 37 20 37 37 21 38 38 22 23 23 24 39 39 25 40 40 26 41 41 42 43 44 43 44 44 27 45 45 27 46 46 25 26 26 92.8871 109.9867 95.4143 127.1875 134.0903 122.4736 118.5002 119.009 106.3616 112.2217 111.8596 107.5022 110.3629 108.4383 110.6044 118.3369 109.622 88.0893 113.157 115.4002 119.4778 116.0708 108.0694 84.9039 112.8778 114.1985 133.787 134.9369 91.2362 118.6197 114.2402 127.1315 116.8981 107.966 104.6124 110.8415 109.3426 106.5525 124.3395 123.9615 111.6984 124.9663 119.2302 115.7832 129.3475 113.7807 116.8668 104.0223 111.3479 106.9172 112.778 111.1514 110.3201 128.5616 114.3994 116.8283 119.6208 121.403 118.9739 128.2425 116.6016 115.1478 120.7904 119.9014 119.3081 120.6449 120.3194 119.0355 110.2741 110.6169 112.6159 106.3473 109.3601 107.3944 119.7941 120.9979 119.208 119.8647 120.05 120.0844 117.2966 122.7722 119.9309 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 14 14 14 10 10 10 28 28 12 12 12 13 13 13 10 10 13 13 10 10 12 12 16 16 16 29 29 29 11 11 29 29 30 30 30 31 31 31 32 32 32 1 1 1 7 7 7 33 33 33 8 8 10 10 34 34 7 7 17 17 7 7 15 15 1 1 35 35 36 36 13 13 14 14 3 3 3 8 8 8 9 9 16 16 37 37 15 15 38 38 18 18 23 23 18 18 22 22 19 19 19 39 39 39 20 20 40 40 20 20 41 41 22 22 45 45 23 23 46 1 1 1 1 1 1 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 10 10 10 14 14 14 27 27 10 10 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 11 11 16 16 16 16 18 18 18 18 18 18 18 18 18 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 17 17 17 17 15 15 15 15 15 15 19 19 19 19 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 7 11 33 15 35 36 25 26 1 11 33 1 11 33 2 11 2 11 15 17 15 17 10 12 34 10 12 34 3 18 3 18 16 20 37 16 20 37 16 20 37 8 12 34 8 12 34 8 12 34 2 7 2 7 2 7 14 19 14 19 4 5 4 5 13 19 13 19 13 19 21 38 21 38 9 20 37 9 20 37 22 23 22 23 22 23 24 39 24 39 25 40 25 40 26 41 26 41 42 43 44 42 43 44 27 45 27 45 27 46 27 46 6 26 6 26 6 25 6 55.3932 154.7324 -70.0619 -46.5229 79.2016 -167.5918 -179.9088 0.2667 114.9342 -4.7245 -121.6298 -46.7259 -166.3847 76.71 -173.1481 4.7369 -13.5746 164.3104 10.1239 -168.8868 -144.0188 36.9704 125.2957 -135.3251 -5.5609 -56.2316 43.1477 172.9119 -0.7098 -179.055 -179.1751 2.4797 -27.2562 94.4834 -144.9468 90.0357 -148.2247 -27.6549 -147.822 -26.0824 94.4874 8.8854 -108.2715 137.5845 121.3465 4.1896 -109.9544 -123.8356 119.0075 4.8635 52.9861 -124.857 173.4084 -4.4347 -73.7718 108.3851 4.1942 -175.5238 -176.9372 3.3447 56.3371 -122.925 -122.5737 58.1642 21.5009 -158.7507 -102.777 76.9714 140.0479 -40.2038 56.478 -129.0224 -123.2715 51.2281 22.5256 -98.2593 137.2476 -159.0284 80.1868 -44.3063 105.7057 -73.7294 -137.7894 42.7754 -12.8421 167.7227 -1.3685 177.5415 -175.7548 3.1552 -179.2348 0.8632 0.2141 -179.6878 179.0758 -1.1098 -0.3629 179.4515 122.2392 -120.4026 -0.2216 -56.6841 60.6741 -179.1449 0.0842 -179.8522 179.9868 0.0504 0.2119 179.8753 -179.6049 0.0586 179.9316 -0.2386 -0.1308 179.6989 179.9115 0.0915 0.2482 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 370.2746999999997 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0.46420 0.47894 0.48434 0.49324 0.49674 0.50302 0.51080 0.51403 0.51780 0.52290 0.53012 0.53157 0.53764 0.54197 0.55283 0.55427 0.56045 0.56599 0.57631 0.58258 0.58860 0.59218 0.59454 0.59772 0.60298 0.61450 0.61879 0.62002 0.62491 0.63278 0.64175 0.64637 0.65001 0.65584 0.66686 0.67363 0.69388 0.69795 0.70857 0.71150 0.71629 0.72403 0.73104 0.73303 0.74334 0.74837 0.75317 0.76042 0.76558 0.77151 0.77323 0.78308 0.79502 0.80102 0.80694 0.81236 0.81346 0.82324 0.82705 0.84082 0.84318 0.84914 0.85456 0.85585 0.86431 0.86834 0.87424 0.88120 0.88302 0.88593 0.88742 0.89952 0.90398 0.91054 0.91534 0.92424 0.93209 0.93255 0.93860 0.94257 0.95221 0.95888 0.97028 0.97450 0.99006 0.99103 0.99666 1.01760 1.01897 1.02848 1.03847 1.04364 1.05950 1.06218 1.07810 1.08321 1.09548 1.10148 1.10400 1.12331 1.12808 1.13118 1.14288 1.15251 1.16244 1.17744 1.18408 1.19538 1.20171 1.21622 1.22056 1.23069 1.24832 1.26204 1.28788 1.29571 1.31144 1.31975 1.32967 1.34521 1.35362 1.35826 1.37756 1.38334 1.38803 1.40359 1.40894 1.41232 1.43477 1.43902 1.44619 1.47187 1.49269 1.50487 1.51654 1.52063 1.54127 1.55027 1.57560 1.58124 1.59083 1.59668 1.61548 1.64087 1.65319 1.66229 1.68700 1.70212 1.70467 1.71271 1.72372 1.73768 1.74505 1.74881 1.76088 1.76683 1.77315 1.77878 1.78323 1.79205 1.80686 1.81458 1.82058 1.82824 1.83825 1.84598 1.85346 1.85988 1.87412 1.88195 1.88464 1.88705 1.89356 1.90257 1.90737 1.91249 1.92139 1.92683 1.93590 1.94343 1.94684 1.95404 1.95884 1.96620 1.97200 1.98104 1.98669 1.99356 1.99787 2.01637 2.02866 2.03096 2.03428 2.04576 2.06327 2.07268 2.09181 2.09706 2.10353 2.11420 2.12045 2.13177 2.13904 2.14365 2.15929 2.16051 2.16939 2.18053 2.18829 2.20470 2.21076 2.22138 2.23660 2.24389 2.25884 2.27103 2.27487 2.28878 2.30319 2.31000 2.32539 2.33036 2.33950 2.34653 2.35031 2.37334 2.38736 2.39770 2.39905 2.40368 2.41132 2.42411 2.42901 2.43782 2.45461 2.46199 2.47040 2.47194 2.47798 2.48293 2.49496 2.49827 2.50771 2.51575 2.54208 2.55859 2.56219 2.57392 2.57693 2.58865 2.59631 2.60300 2.60482 2.61187 2.62103 2.62809 2.63777 2.64345 2.65938 2.66766 2.68474 2.69300 2.69724 2.70883 2.71586 2.72514 2.72997 2.74037 2.74890 2.76034 2.76754 2.78022 2.79724 2.80412 2.83531 2.84405 2.85554 2.86736 2.87885 2.90345 2.90418 2.92199 2.93823 2.94864 2.95095 2.95815 2.96976 2.99419 3.02907 3.04742 3.05908 3.07187 3.11306 3.12586 3.14665 3.14827 3.17395 3.21323 3.23641 3.24012 3.27821 3.29118 3.29511 3.31188 3.31796 3.32434 3.34603 3.36622 3.40674 3.43784 3.44515 3.44843 3.45323 3.48382 3.50207 3.50866 3.59523 3.82706 3.91747 3.96495 4.03337 4.04244 4.11158 4.12883 4.14226 4.16650 4.19416 4.21630 4.22731 4.26305 4.29336 4.30657 4.35664 4.40469 4.41787 4.43693 4.48877 4.50173 4.51990 4.59434 4.62343 4.65617 4.71339 4.83040 4.94695 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 S O O O O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.064709 -0.512097 -0.552177 -0.648058 -0.642876 -0.564435 -0.479687 -0.500934 -0.503137 -0.061352 -0.073657 0.585505 0.214025 -0.398758 0.009546 0.661260 0.485651 -0.170132 -0.127691 0.095919 -0.061468 -0.120013 -0.121417 -0.354609 -0.114963 -0.136290 0.336640 0.350397 0.315751 0.366999 0.382396 0.373615 0.171875 0.182559 0.164608 0.157916 0.199097 0.090809 0.089087 0.125808 0.126353 0.110280 0.117844 0.120413 0.119649 0.125038 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -39.4403 -0.0918 4.1889 39.6622 -170.7114 -144.0467 -159.8087 -73.4494 31.8661 -9.6486 -12.5224 14.1423 -1.6198 -73.4494 31.8661 -9.6486 -907.7510 44.1610 16.1699 -220.4759 5.9678 127.8889 -112.1159 -10.9768 5.1429 91.6584 -14503.2270 -2835.1436 -855.9320 -1510.7210 285.8825 -517.8922 -14.4106 2.3194 98.7447 -2313.0389 -2510.2252 -629.1367 -259.3696 -55.6522 30.6299 0 -1635.9251887 3.523E-9 4.463E-6 -9.3101322,10.5144259,-1.2042938,-54.6078056,23.6916456,-7.1735299 C01 [X(C18H19N3O5S1)] -15.517009 -0.0361192 1.6480514 -0.000001284 0.000000067 0.000003348 0.000002542 -0.000005631 -0.000008685 0.000003539 0.000005514 -0.000006905 0.000002103 -0.000005513 -0.000007478 -0.000000070 -0.000010977 -0.000004168 -0.000003523 0.000006261 0.000011639 0.000000968 -0.000002250 -0.000003323 0.000001526 0.000000161 -0.000003877 0.000002977 0.000003271 -0.000006551 0.000000722 0.000001255 -0.000001418 0.000001943 0.000000724 -0.000004838 0.000001980 -0.000002668 -0.000006266 0.000000061 -0.000004496 -0.000001822 -0.000002008 -0.000001181 0.000004807 -0.000001336 -0.000003906 0.000002020 0.000002305 0.000002535 -0.000005030 0.000000740 -0.000007291 -0.000004714 0.000001616 0.000001241 -0.000003734 -0.000002424 -0.000005880 0.000003956 0.000000263 0.000002701 0.000000450 -0.000002073 -0.000005775 0.000003195 -0.000001017 0.000000159 0.000002740 0.000000310 0.000006639 0.000001727 -0.000000537 -0.000003632 0.000000088 -0.000002351 0.000001268 0.000006447 -0.000000932 0.000007961 0.000005581 -0.000002380 0.000005101 0.000007994 -0.000003438 0.000009061 0.000012266 0.000000567 -0.000002397 -0.000002383 0.000003746 0.000005835 -0.000007462 0.000003677 0.000001458 -0.000008960 0.000002696 0.000004175 -0.000005340 0.000001126 0.000004100 -0.000001330 0.000003105 0.000003381 -0.000006670 -0.000001886 0.000001675 0.000005506 -0.000003302 -0.000002713 0.000007504 0.000001354 -0.000002001 -0.000004169 -0.000003615 -0.000007475 0.000006495 -0.000003050 -0.000007381 0.000005035 -0.000001074 -0.000002961 0.000001624 0.000001253 0.000008653 -0.000000020 -0.000000728 -0.000001440 0.000001280 -0.000000141 -0.000005797 -0.000001851 0.000000375 -0.000001993 -0.000001731 -0.000003344 -0.000000721 0.000008353 -0.000000980 0.000010885 0.000006672 370.2746999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;7;8;9;2;3;4;5;6;1;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4401,-1.3949,.3328;1.7943,2.6539,-1.1195;-2.2985,2.617,1.2163;4.8087,1.7872,.0861;4.8672,.5851,-1.8362;-5.8134,-3.3847,.1124;2.1433,.7171,.2285;-1.0078,1.369,-.2033;-4.3449,2.8074,-.3646;.9924,.2246,.9836;.2187,1.5046,.5385;1.4931,1.8155,-.2982;3.2955,-.0053,-.1332;2.1113,-2.156,.5465;3.305,-1.3482,.0523;-2.1609,1.9414,.1945;4.4449,.8695,-.6926;-3.3873,1.6769,-.7054;4.482,-2.2082,-.196;-4.0183,.3261,-.4529;5.7143,-2.1133,.3303;-4.4394,-.4562,-1.5384;-4.2045,-.1619,.8494;6.2361,-1.0888,1.2934;-5.0365,-1.6941,-1.3338;-4.8039,-1.3982,1.0641;-5.2237,-2.1698,-.0289;-5.8913,-3.6076,1.0514;-.9939,.8419,-1.0675;-4.1297,3.0885,.6084;-4.2033,3.6278,-.9607;-5.3216,2.5155,-.4428;1.1852,.1426,2.0558;.0423,2.2002,1.3594;2.2298,-2.42,1.6035;2.0579,-3.0994,-.0064;-3.1321,1.7844,-1.7599;4.2816,-3.0756,-.8282;6.4299,-2.883,.0397;-4.298,-.0954,-2.553;-3.8786,.4216,1.7053;6.613,-1.5774,2.2014;7.0859,-.5472,.8586;5.4836,-.3489,1.567;-5.3612,-2.3028,-2.1707;-4.9414,-1.7675,2.0762; Gaussian 16 GINC-DIZZY GMALLOCI cefprozil opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 370.2746999999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;7;8;9;2;3;4;5;6;1;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4401,-1.3949,.3328;1.7942,2.6539,-1.1195;-2.2985,2.617,1.2163;4.8087,1.7872,.0861;4.8672,.5851,-1.8362;-5.8134,-3.3847,.1124;2.1433,.7171,.2285;-1.0078,1.369,-.2033;-4.3449,2.8074,-.3646;.9924,.2246,.9836;.2187,1.5046,.5385;1.4931,1.8155,-.2982;3.2955,-.0053,-.1332;2.1113,-2.156,.5465;3.305,-1.3482,.0523;-2.1609,1.9414,.1945;4.4449,.8695,-.6926;-3.3873,1.6769,-.7054;4.482,-2.2082,-.196;-4.0183,.3261,-.4529;5.7143,-2.1133,.3303;-4.4394,-.4562,-1.5384;-4.2045,-.1619,.8494;6.2361,-1.0888,1.2934;-5.0365,-1.6941,-1.3338;-4.8039,-1.3982,1.0641;-5.2237,-2.1698,-.0289;-5.8913,-3.6076,1.0514;-.9939,.8419,-1.0675;-4.1297,3.0885,.6084;-4.2033,3.6278,-.9607;-5.3216,2.5155,-.4428;1.1852,.1426,2.0558;.0423,2.2002,1.3594;2.2298,-2.42,1.6035;2.0579,-3.0994,-.0064;-3.1321,1.7844,-1.7599;4.2816,-3.0756,-.8282;6.4299,-2.883,.0397;-4.298,-.0954,-2.553;-3.8786,.4216,1.7053;6.613,-1.5774,2.2014;7.0859,-.5472,.8586;5.4836,-.3489,1.567;-5.3612,-2.3028,-2.1707;-4.9414,-1.7675,2.0762; cefprozil opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 3 4 5 6 6 7 7 7 8 8 8 9 9 9 9 10 10 11 11 13 13 14 14 14 15 16 18 18 19 19 20 20 21 21 22 22 23 23 24 24 24 25 25 26 26 10 14 12 16 17 17 27 28 10 12 13 11 16 29 18 30 31 32 11 33 12 34 15 17 15 35 36 19 18 20 37 21 38 22 23 24 39 25 40 26 41 42 43 44 27 45 27 46 1.8307 1.8487 1.2117 1.2327 1.2574 1.2518 1.3579 0.9682 1.4619 1.3808 1.4072 1.4398 1.3474 1.0123 1.5202 1.0354 1.024 1.0224 1.5605 1.0925 1.5559 1.0904 1.3557 1.549 1.5237 1.0958 1.0947 1.4787 1.544 1.5121 1.0902 1.3433 1.092 1.4028 1.4031 1.4998 1.0904 1.3895 1.0861 1.3906 1.0859 1.0978 1.0975 1.0902 1.4015 1.0845 1.4022 1.0862 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 10 27 10 10 12 11 11 16 18 18 18 30 30 31 1 1 1 7 7 11 8 8 8 10 10 12 2 2 7 7 7 15 1 1 1 15 15 35 13 13 14 3 3 8 4 4 5 9 9 9 16 16 20 15 15 21 18 18 22 19 19 24 20 20 25 20 20 26 21 21 21 42 42 43 22 22 27 23 23 27 6 6 25 1 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 14 28 12 13 13 16 29 29 30 31 32 31 32 32 7 11 33 11 33 33 10 12 34 12 34 34 7 11 11 15 17 17 15 35 36 35 36 36 14 19 19 8 18 18 5 13 13 16 20 37 20 37 37 21 38 38 22 23 23 24 39 39 25 40 40 26 41 41 42 43 44 43 44 44 27 45 45 27 46 46 25 26 26 92.8871 109.9867 95.4143 127.1875 134.0903 122.4736 118.5002 119.009 106.3616 112.2217 111.8596 107.5022 110.3629 108.4383 110.6044 118.3369 109.622 88.0893 113.157 115.4002 119.4778 116.0708 108.0694 84.9039 112.8778 114.1985 133.787 134.9369 91.2362 118.6197 114.2402 127.1315 116.8981 107.966 104.6124 110.8415 109.3426 106.5525 124.3395 123.9615 111.6984 124.9663 119.2302 115.7832 129.3475 113.7807 116.8668 104.0223 111.3479 106.9172 112.778 111.1514 110.3201 128.5616 114.3994 116.8283 119.6208 121.403 118.9739 128.2425 116.6016 115.1478 120.7904 119.9014 119.3081 120.6449 120.3194 119.0355 110.2741 110.6169 112.6159 106.3473 109.3601 107.3944 119.7941 120.9979 119.208 119.8647 120.05 120.0844 117.2966 122.7722 119.9309 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 14 14 14 10 10 10 28 28 12 12 12 13 13 13 10 10 13 13 10 10 12 12 16 16 16 29 29 29 11 11 29 29 30 30 30 31 31 31 32 32 32 1 1 1 7 7 7 33 33 33 8 8 10 10 34 34 7 7 17 17 7 7 15 15 1 1 35 35 36 36 13 13 14 14 3 3 3 8 8 8 9 9 16 16 37 37 15 15 38 38 18 18 23 23 18 18 22 22 19 19 19 39 39 39 20 20 40 40 20 20 41 41 22 22 45 45 23 23 46 46 1 1 1 1 1 1 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 10 10 10 14 14 14 27 27 10 10 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 11 11 16 16 16 16 18 18 18 18 18 18 18 18 18 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 17 17 17 17 15 15 15 15 15 15 19 19 19 19 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 7 11 33 15 35 36 25 26 1 11 33 1 11 33 2 11 2 11 15 17 15 17 10 12 34 10 12 34 3 18 3 18 16 20 37 16 20 37 16 20 37 8 12 34 8 12 34 8 12 34 2 7 2 7 2 7 14 19 14 19 4 5 4 5 13 19 13 19 13 19 21 38 21 38 9 20 37 9 20 37 22 23 22 23 22 23 24 39 24 39 25 40 25 40 26 41 26 41 42 43 44 42 43 44 27 45 27 45 27 46 27 46 6 26 6 26 6 25 6 25 55.3932 154.7324 -70.0619 -46.5229 79.2016 -167.5918 -179.9088 0.2667 114.9342 -4.7245 -121.6298 -46.7259 -166.3847 76.71 -173.1481 4.7369 -13.5746 164.3104 10.1239 -168.8868 -144.0188 36.9704 125.2957 -135.3251 -5.5609 -56.2316 43.1477 172.9119 -0.7098 -179.055 -179.1751 2.4797 -27.2562 94.4834 -144.9468 90.0357 -148.2247 -27.6549 -147.822 -26.0824 94.4874 8.8854 -108.2715 137.5845 121.3465 4.1896 -109.9544 -123.8356 119.0075 4.8635 52.9861 -124.857 173.4084 -4.4347 -73.7718 108.3851 4.1942 -175.5238 -176.9372 3.3447 56.3371 -122.925 -122.5737 58.1642 21.5009 -158.7507 -102.777 76.9714 140.0479 -40.2038 56.478 -129.0224 -123.2715 51.2281 22.5256 -98.2593 137.2476 -159.0284 80.1868 -44.3063 105.7057 -73.7294 -137.7894 42.7754 -12.8421 167.7227 -1.3685 177.5415 -175.7548 3.1552 -179.2348 0.8632 0.2141 -179.6878 179.0758 -1.1098 -0.3629 179.4515 122.2392 -120.4026 -0.2216 -56.6841 60.6741 -179.1449 0.0842 -179.8522 179.9868 0.0504 0.2119 179.8753 -179.6049 0.0586 179.9316 -0.2386 -0.1308 179.6989 179.9115 0.0915 0.2482 -179.5718 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00110 0.00124 0.00257 0.00312 0.00337 0.00375 0.00460 0.00497 0.00710 0.00766 0.00822 0.00958 0.01356 0.01427 0.01504 0.01628 0.01713 0.01740 0.01784 0.02019 0.02063 0.02211 0.02282 0.02338 0.02670 0.02831 0.02908 0.03110 0.03215 0.03238 0.03635 0.03881 0.04252 0.04693 0.04829 0.04889 0.05178 0.05481 0.05558 0.05581 0.05633 0.05771 0.05838 0.06263 0.06805 0.07366 0.09046 0.09304 0.10810 0.10928 0.11430 0.11749 0.12100 0.12131 0.12165 0.12378 0.12665 0.12888 0.12926 0.13680 0.14199 0.14363 0.14599 0.15235 0.15641 0.16057 0.16133 0.17194 0.17268 0.17501 0.17664 0.17703 0.18156 0.18627 0.19085 0.19375 0.19485 0.19622 0.20022 0.20183 0.20788 0.20980 0.21905 0.22354 0.22777 0.24397 0.25083 0.26420 0.27268 0.28807 0.30590 0.31272 0.31753 0.32051 0.32121 0.32786 0.32957 0.33130 0.33682 0.34018 0.34077 0.34199 0.34618 0.34772 0.34973 0.35078 0.35828 0.35898 0.36134 0.36281 0.36365 0.36501 0.38309 0.38814 0.38953 0.40148 0.42180 0.43484 0.43940 0.45083 0.46459 0.46505 0.48809 0.51142 0.52006 0.52235 0.54998 0.59514 0.61922 0.76552 0.79387 0.84765 Angle between quadratic step and forces= 76.80 degrees. 1 2 0.00001705 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 3.45951 3.49359 2.28984 2.32942 2.37605 2.36559 2.56597 1.82970 2.76258 2.60934 2.65926 2.72077 2.54619 1.91306 2.87278 1.95660 1.93503 1.93199 2.94893 2.06444 2.94025 2.06053 2.56199 2.92713 2.87934 2.07085 2.06877 2.79440 2.91772 2.85743 2.06026 2.53839 2.06354 2.65090 2.65149 2.83428 2.06058 2.62581 2.05234 2.62780 2.05212 2.07461 2.07401 2.06024 2.64848 2.04943 2.64983 2.05257 1.62119 1.91963 1.66529 2.21984 2.34032 2.13757 2.06822 2.07710 1.85636 1.95864 1.95232 1.87627 1.92620 1.89261 1.93041 2.06537 1.91327 1.53745 1.97496 2.01411 2.08528 2.02582 1.88617 1.48185 1.97009 1.99314 2.33502 2.35509 1.59237 2.07030 1.99387 2.21886 2.04026 1.88436 1.82583 1.93455 1.90839 1.85969 2.17013 2.16354 1.94951 2.18107 2.08096 2.02080 2.25754 1.98585 2.03971 1.81553 1.94339 1.86606 1.96835 1.93996 1.92545 2.24382 1.99665 2.03904 2.08778 2.11888 2.07649 2.23825 2.03508 2.00971 2.10819 2.09267 2.08232 2.10565 2.09997 2.07756 1.92465 1.93063 1.96552 1.85611 1.90869 1.87439 2.09080 2.11181 2.08057 2.09203 2.09527 2.09587 2.04721 2.14278 2.09319 0.96679 2.70059 -1.22281 -0.81198 1.38233 -2.92503 -3.14000 0.00465 2.00598 -0.08246 -2.12284 -0.81552 -2.90396 1.33884 -3.02200 0.08268 -0.23692 2.86776 0.17670 -2.94763 -2.51360 0.64526 2.18682 -2.36187 -0.09706 -0.98143 0.75307 3.01788 -0.01239 -3.12510 -3.12720 0.04328 -0.47571 1.64905 -2.52980 1.57142 -2.58701 -0.48267 -2.57998 -0.45522 1.64912 0.15508 -1.88969 2.40130 2.11790 0.07312 -1.91907 -2.16134 2.07707 0.08488 0.92478 -2.17917 3.02655 -0.07740 -1.28756 1.89168 0.07320 -3.06347 -3.08814 0.05838 0.98327 -2.14545 -2.13931 1.01516 0.37526 -2.77072 -1.79380 1.34340 2.44430 -0.70169 0.98573 -2.25187 -2.15149 0.89410 0.39315 -1.71495 2.39542 -2.77557 1.39952 -0.77329 1.84491 -1.28682 -2.40488 0.74657 -0.22414 2.92731 -0.02388 3.09868 -3.06750 0.05507 -3.12824 0.01507 0.00374 -3.13614 3.12546 -0.01937 -0.00633 3.13202 2.13348 -2.10142 -0.00387 -0.98932 1.05896 -3.12667 0.00147 -3.13901 3.14136 0.00088 0.00370 3.13942 -3.13470 0.00102 3.14040 -0.00417 -0.00228 3.13634 3.14005 0.00160 0.00433 -3.13412 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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10.135265 4.692135 9.703507 3.410539 10.803305 3.877780 2.150847 11.225435 3.412163 1.086173 2.161705 2.310502 5.681057 5.137522 6.235097 4.983357 6.417527 6.410444 7.216372 7.423083 5.532165 9.757607 11.605942 4.963815 2.461556 11.556673 12.150231 10.533369 4.301014 0.000000 0.3333008 0.0860777 0.0737410 1 -1635.92518873 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111111111 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 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 4.10D-14 1.00D-09 XBig12= 3.31D+02 7.43D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 4.10D-14 1.00D-09 XBig12= 5.62D+01 9.37D-01. 138 vectors produced by pass 2 Test12= 4.10D-14 1.00D-09 XBig12= 5.88D-01 1.39D-01. 138 vectors produced by pass 3 Test12= 4.10D-14 1.00D-09 XBig12= 2.64D-03 5.19D-03. 138 vectors produced by pass 4 Test12= 4.10D-14 1.00D-09 XBig12= 5.28D-06 2.10D-04. 109 vectors produced by pass 5 Test12= 4.10D-14 1.00D-09 XBig12= 7.07D-09 6.07D-06. 28 vectors produced by pass 6 Test12= 4.10D-14 1.00D-09 XBig12= 7.54D-12 2.28D-07. 3 vectors produced by pass 7 Test12= 4.10D-14 1.00D-09 XBig12= 8.14D-15 7.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 830 with 141 vectors. Isotropic polarizability for W= 0.000000 319.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT14868.700S 2018-04-16T09:34:36.000 -19.06064 -14.47121 -14.40239 -14.38482 -10.33357 -10.30552 -10.28969 -10.26910 -10.26688 -10.25950 -10.25199 -10.22448 -10.22107 -10.21865 -10.21401 -10.21321 -10.20475 -10.20131 -10.19656 -10.18568 -10.18288 -10.17234 -7.94503 -5.90975 -5.90699 -5.89961 -1.08430 -1.07336 -1.05868 -1.01491 -0.99863 -0.98711 -0.95900 -0.90796 -0.87493 -0.83261 -0.80978 -0.79519 -0.77892 -0.76676 -0.73795 -0.71817 -0.68977 -0.67641 -0.64442 -0.64333 -0.62717 -0.62073 -0.60042 -0.59958 -0.59325 -0.55889 -0.55722 -0.54610 -0.52567 -0.51427 -0.51086 -0.49812 -0.49361 -0.48169 -0.47207 -0.47018 -0.45595 -0.45444 -0.44135 -0.43912 -0.43662 -0.43490 -0.42514 -0.42183 -0.42071 -0.40693 -0.40396 -0.40188 -0.39892 -0.39379 -0.38147 -0.37851 -0.37066 -0.36513 -0.35998 -0.35552 -0.35312 -0.34892 -0.32758 -0.30851 -0.30618 -0.30149 -0.27134 -0.26907 -0.26129 -0.24228 -0.24050 -0.22060 -0.21781 -0.20943 -0.19642 -0.03084 -0.02855 -0.02356 -0.00863 0.02239 0.02334 0.04267 0.04793 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0.93209 0.93255 0.93860 0.94257 0.95221 0.95888 0.97028 0.97450 0.99006 0.99103 0.99666 1.01760 1.01897 1.02848 1.03847 1.04364 1.05950 1.06218 1.07810 1.08321 1.09548 1.10148 1.10400 1.12331 1.12808 1.13118 1.14288 1.15251 1.16244 1.17744 1.18408 1.19538 1.20171 1.21622 1.22056 1.23069 1.24832 1.26204 1.28788 1.29571 1.31144 1.31975 1.32967 1.34521 1.35362 1.35826 1.37756 1.38334 1.38803 1.40359 1.40894 1.41232 1.43477 1.43902 1.44619 1.47187 1.49269 1.50487 1.51654 1.52063 1.54127 1.55027 1.57560 1.58124 1.59083 1.59668 1.61548 1.64087 1.65319 1.66229 1.68700 1.70212 1.70467 1.71271 1.72372 1.73768 1.74505 1.74881 1.76088 1.76683 1.77315 1.77878 1.78323 1.79205 1.80686 1.81458 1.82058 1.82824 1.83825 1.84598 1.85346 1.85988 1.87412 1.88195 1.88464 1.88705 1.89356 1.90257 1.90737 1.91249 1.92139 1.92683 1.93590 1.94343 1.94684 1.95404 1.95884 1.96620 1.97200 1.98104 1.98669 1.99356 1.99787 2.01637 2.02866 2.03096 2.03428 2.04576 2.06327 2.07268 2.09181 2.09706 2.10353 2.11420 2.12045 2.13177 2.13904 2.14365 2.15929 2.16051 2.16939 2.18053 2.18829 2.20470 2.21076 2.22138 2.23660 2.24389 2.25884 2.27103 2.27487 2.28878 2.30319 2.31000 2.32539 2.33036 2.33950 2.34653 2.35031 2.37334 2.38736 2.39770 2.39905 2.40368 2.41132 2.42411 2.42901 2.43782 2.45461 2.46199 2.47040 2.47194 2.47798 2.48293 2.49496 2.49827 2.50771 2.51575 2.54208 2.55859 2.56219 2.57392 2.57693 2.58865 2.59631 2.60300 2.60482 2.61187 2.62103 2.62809 2.63777 2.64345 2.65938 2.66766 2.68474 2.69300 2.69724 2.70883 2.71586 2.72514 2.72997 2.74037 2.74890 2.76034 2.76754 2.78022 2.79724 2.80412 2.83531 2.84405 2.85554 2.86736 2.87885 2.90345 2.90418 2.92199 2.93823 2.94864 2.95095 2.95815 2.96976 2.99419 3.02907 3.04742 3.05908 3.07187 3.11306 3.12586 3.14665 3.14827 3.17395 3.21323 3.23641 3.24012 3.27821 3.29118 3.29511 3.31188 3.31796 3.32434 3.34603 3.36622 3.40674 3.43784 3.44515 3.44843 3.45323 3.48382 3.50207 3.50866 3.59523 3.82706 3.91747 3.96495 4.03337 4.04244 4.11158 4.12883 4.14226 4.16650 4.19416 4.21630 4.22731 4.26305 4.29336 4.30657 4.35664 4.40469 4.41787 4.43693 4.48877 4.50173 4.51990 4.59434 4.62343 4.65617 4.71339 4.83040 4.94695 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 S O O O O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.064709 -0.512097 -0.552177 -0.648058 -0.642876 -0.564436 -0.479687 -0.500934 -0.503136 -0.061353 -0.073657 0.585505 0.214025 -0.398757 0.009546 0.661260 0.485650 -0.170132 -0.127691 0.095919 -0.061468 -0.120012 -0.121418 -0.354609 -0.114963 -0.136289 0.336640 0.350398 0.315751 0.366999 0.382396 0.373615 0.171875 0.182559 0.164608 0.157916 0.199097 0.090809 0.089087 0.125808 0.126353 0.110280 0.117844 0.120413 0.119649 0.125038 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 S O O O O O N N N C C C C C C C C C C C C C C C C C C 0.064709 -0.512097 -0.552177 -0.648058 -0.642876 -0.214039 -0.479687 -0.185183 0.619874 0.110522 0.108902 0.585505 0.214025 -0.076234 0.009546 0.661260 0.485650 0.028965 -0.036882 0.095919 0.027620 0.005796 0.004935 -0.006072 0.004686 -0.011251 0.336640 0.00000 336.623 1.999 359.474 5.610 -7.266 261.912 347.424 13.072 435.420 5.631 -1.589 339.027 -7.0179 0.0008 0.0010 0.0014 3.8658 9.0288 13.7372 19.8174 25.9615 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.1689 19.2517 25.0828 38.7002 42.7301 46.3830 64.5808 71.1237 89.2865 106.4863 119.6008 127.9814 130.3603 150.2230 166.9585 177.8026 180.5518 202.7361 227.3828 252.2152 256.9415 269.2890 282.2749 295.9497 317.4978 356.8407 378.1706 393.9298 406.3593 424.3346 426.1043 427.1246 437.6216 462.1436 484.5632 504.2902 517.2893 551.3139 564.5613 595.6739 628.1882 643.9895 677.1389 691.5603 702.7148 717.5698 728.5964 745.5691 755.2524 769.5571 782.3514 787.1655 807.1613 818.9662 832.2970 847.2833 856.6945 884.6466 902.7256 926.4683 944.2425 959.0341 973.6792 980.8692 993.3555 999.0951 1009.1980 1028.5797 1057.7357 1064.2600 1093.1998 1112.0346 1117.6227 1125.8245 1142.2378 1161.6853 1176.2177 1197.2156 1206.4336 1207.6728 1217.9932 1219.7890 1262.3774 1270.5816 1287.5621 1299.5313 1303.4218 1310.8489 1317.7754 1352.4679 1376.5016 1378.1543 1386.5046 1390.8117 1402.7294 1409.1242 1444.6701 1460.5277 1476.6685 1480.3908 1488.1582 1491.3062 1558.2038 1582.6305 1633.9704 1638.4026 1660.0685 1662.7130 1672.6289 1712.2297 1721.9849 1747.2631 1836.1491 3025.9498 3050.1658 3069.9947 3100.1974 3101.6850 3110.1535 3140.1723 3147.4020 3147.9068 3160.2996 3191.3402 3194.7118 3205.2037 3219.2208 3293.5245 3471.9842 3532.7810 3613.0904 3803.9407 6.5450 5.9398 4.5573 4.1173 7.1149 6.3921 6.8523 7.9905 5.9156 4.6914 9.9575 5.2753 2.1544 8.0263 2.7757 1.7253 4.1470 4.3299 4.1248 3.5141 1.3039 6.3312 8.0786 6.0829 5.3017 5.2045 5.0046 5.5463 1.1106 4.2332 4.0646 3.3719 4.7015 5.6103 3.5717 3.8872 5.6116 1.3497 2.7239 4.0029 6.6037 6.4524 4.8957 3.8510 2.6394 4.4193 4.3089 6.0141 4.3026 2.2796 9.7232 5.4384 4.1025 7.2075 1.2583 1.7119 5.2552 2.2479 3.6523 2.9769 2.7205 1.7499 1.5385 1.7732 3.4057 1.2048 5.3349 2.7894 3.7092 1.5382 1.4946 1.4317 2.3957 3.2072 1.3870 1.7747 2.5096 1.5552 1.1993 1.2272 1.5784 1.8356 1.5082 2.0317 1.2284 1.2716 1.8139 2.2355 2.8629 1.5312 5.2404 1.8521 2.5158 3.1909 1.5362 1.3111 1.4717 1.1033 1.1840 1.0482 2.6678 1.0893 2.5428 2.0104 1.0938 5.4068 9.0636 3.4682 1.1751 6.8779 11.2305 7.2102 12.8543 1.0417 1.0621 1.0992 1.1015 1.0879 1.0836 1.0921 1.0857 1.0869 1.0967 1.0883 1.0899 1.0952 1.0942 1.0554 1.0672 1.0947 1.0786 1.0661 0.0007 0.0013 0.0017 0.0036 0.0077 0.0081 0.0168 0.0238 0.0278 0.0313 0.0839 0.0509 0.0216 0.1067 0.0456 0.0321 0.0797 0.1049 0.1257 0.1317 0.0507 0.2705 0.3793 0.3139 0.3149 0.3905 0.4217 0.5071 0.1081 0.4491 0.4348 0.3624 0.5305 0.7060 0.4941 0.5824 0.8847 0.2417 0.5115 0.8368 1.5354 1.5766 1.3226 1.0851 0.7679 1.3407 1.3477 1.9697 1.4460 0.7954 3.5064 1.9854 1.5748 2.8482 0.5136 0.7241 2.2724 1.0365 1.7536 1.5055 1.4291 0.9483 0.8594 1.0052 1.9800 0.7085 3.2013 1.7387 2.4450 1.0265 1.0524 1.0431 1.7631 2.3951 1.0662 1.4111 2.0457 1.3134 1.0284 1.0546 1.3796 1.6092 1.4161 1.9324 1.1998 1.2652 1.8157 2.2632 2.9291 1.6502 5.8502 2.0726 2.8495 3.6366 1.7809 1.5339 1.8098 1.3867 1.5212 1.3534 3.4810 1.4274 3.6376 2.9668 1.7206 8.5513 14.7165 5.6493 1.9369 11.8804 19.6205 12.9692 25.5337 5.6196 5.8218 6.1038 6.2377 6.1666 6.1759 6.3446 6.3365 6.3459 6.4537 6.5307 6.5541 6.6290 6.6814 6.7451 7.5799 8.0495 8.2960 9.0893 0.8178 9.3751 5.1355 4.2914 0.8119 6.3872 2.7276 8.2633 26.9846 6.7198 3.9108 0.2330 7.2411 12.9638 2.9290 4.1667 3.1490 5.9810 22.7920 5.3443 5.7547 27.0476 10.3494 9.1747 6.5970 99.1164 2.6279 7.0678 166.9190 1.2567 3.9511 16.5117 27.8169 28.1361 11.3018 31.4598 8.2371 98.9668 41.9358 18.6171 14.3877 5.1500 13.7523 25.0563 17.9501 24.3586 3.5831 29.9374 6.5401 18.1360 73.7375 24.0982 21.4193 20.9315 4.0236 58.3719 5.1298 2.2900 14.6638 33.3378 10.9285 12.0247 7.5548 14.2969 38.8851 6.8914 40.0206 1.0252 122.1376 0.8249 47.5923 56.0183 12.4403 62.6247 15.0091 6.9979 7.5126 340.9911 2.1428 9.1247 37.6179 64.0180 36.2870 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