Gaussian 16 GINC-DIZZY GMALLOCI cephalexin opt 6-31G** ES64L-G16RevA.03 16-Apr-2018 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 41 41 (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 330.25389999999976 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;6;7;8;2;3;4;5;1;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4368,1.2732,1.0164;-2.3371,-2.5512,-.8209;2.1365,-2.0834,1.5679;-4.0687,.1054,-2.0602;-5.4246,-.5153,-.3262;-2.2922,-.5056,.3513;.615,-1.4062,-.0452;4.0509,-2.4041,-.3977;-1.2603,-.3003,1.3512;-.5855,-1.5645,.7752;-1.8896,-1.7287,-.0564;-3.2674,.3985,.0765;-1.9657,2.2463,1.2309;-3.1839,1.6808,.5042;1.8981,-1.6842,.4293;-4.261,2.721,.3101;-4.3857,-.0604,-.7609;2.9849,-1.4201,-.6072;3.4882,.0052,-.5106;2.8713,.9906,-1.2607;4.5536,.2892,.3252;3.335,2.3031,-1.172;5.0171,1.6017,.4141;4.4078,2.6088,-.3344;.5541,-1.0843,-1.0006;4.1957,-2.5378,.5929;3.7864,-3.2822,-.8208;4.9051,-2.0703,-.8208;-1.5184,-.3579,2.4086;-.1217,-2.3142,1.4163;-2.2763,2.1936,2.2744;-1.8401,3.2154,.748;-4.6152,3.0631,1.2825;-3.8544,3.5656,-.2462;-5.0909,2.2852,-.2462;2.6191,-1.5545,-1.6252;2.0339,.7371,-1.9107;5.0201,-.5079,.9041;2.859,3.0899,-1.7572;5.8555,1.8404,1.0685;4.7699,3.6345,-.2648; g16 Output=mol.log NProcShared=8 Mem=4Gb 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 cephalexin 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 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 12 12 13 13 13 14 15 16 16 16 18 18 19 19 20 20 21 21 22 22 23 23 24 9 13 11 15 17 17 9 11 12 10 15 25 18 26 27 28 10 29 11 30 14 17 14 31 32 16 18 33 34 35 19 36 20 21 22 37 23 38 24 39 24 40 41 1.8072 1.825 1.2088 1.2299 1.3476 1.2146 1.4515 1.3507 1.3579 1.4626 1.396 1.01 1.4658 1.01 1.01 1.01 1.5445 1.09 1.5554 1.09 1.3543 1.4705 1.5271 1.09 1.09 1.5099 1.5249 1.09 1.09 1.09 1.5146 1.09 1.3836 1.3836 1.3948 1.09 1.3948 1.09 1.395 1.09 1.3949 1.09 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 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 9 9 9 11 10 10 15 18 18 18 26 26 27 1 1 1 6 6 10 7 7 7 9 9 11 2 2 6 6 6 14 1 1 1 14 14 31 12 12 13 3 3 7 14 14 14 33 33 34 4 4 5 8 8 8 15 15 19 18 18 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 1 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 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 13 11 12 12 15 25 25 26 27 28 27 28 28 6 10 29 10 29 29 9 11 30 11 30 30 6 10 10 14 17 17 14 31 32 31 32 32 13 16 16 7 18 18 33 34 35 34 35 35 5 12 12 15 19 36 19 36 36 20 21 21 22 37 37 23 38 38 24 39 39 24 40 40 23 41 41 93.4819 97.1296 123.766 139.1043 122.8334 121.0339 116.1327 109.4715 109.4714 109.4711 109.471 109.471 109.4713 108.6313 116.391 109.4875 86.441 119.5037 114.9638 118.6338 113.56 93.1592 85.3816 121.9741 126.7689 134.1642 136.0846 89.5951 121.4804 116.9758 121.4796 114.5151 108.9937 108.9934 102.1402 102.1406 120.0 123.3737 124.5899 112.0323 123.8817 123.1852 112.9266 109.4712 109.4711 109.4713 109.471 109.4712 109.4715 126.3232 109.3751 124.3017 107.7527 112.3921 107.1468 110.8829 111.9778 106.6828 119.1748 119.1803 121.645 119.175 120.0166 120.8084 119.1797 120.0168 120.8035 120.004 119.9931 120.0029 120.0028 119.9942 120.003 119.9936 120.0055 120.0009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 9 9 9 11 11 11 12 12 12 9 9 12 12 9 9 11 11 15 15 15 25 25 25 10 10 25 25 26 26 26 27 27 27 28 28 28 1 1 1 6 6 6 29 29 29 7 7 9 9 30 30 6 6 17 17 6 6 14 14 1 1 31 31 32 32 12 12 12 13 13 13 3 3 3 7 7 7 8 8 15 15 36 36 18 18 21 21 18 18 20 20 19 19 37 37 19 19 38 38 20 20 39 39 21 21 40 40 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 9 9 9 13 13 13 9 9 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 10 10 15 15 15 15 18 18 18 18 18 18 18 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 17 17 17 17 14 14 14 14 14 14 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 6 10 29 14 31 32 1 10 29 1 10 29 2 10 2 10 14 17 14 17 9 11 30 9 11 30 3 18 3 18 15 19 36 15 19 36 15 19 36 7 11 30 7 11 30 7 11 30 2 6 2 6 2 6 13 16 13 16 4 5 4 5 12 16 12 16 12 16 33 34 35 33 34 35 8 19 36 8 19 36 20 21 20 21 20 21 22 37 22 37 23 38 23 38 24 39 24 39 24 40 24 40 23 41 23 41 22 41 22 41 60.9958 156.399 -71.1179 -46.6889 66.9784 -160.3564 126.3294 9.649 -107.1378 -53.5966 -170.2771 72.9361 174.5952 -9.5621 -5.4987 170.3439 14.7651 -168.1079 -165.1228 12.0042 103.9669 -158.1011 -25.4068 -76.0329 21.8992 154.5935 -0.0035 -179.0908 179.9962 0.909 -39.8829 82.5771 -160.5479 80.1171 -157.4229 -40.5479 -159.8828 -37.4228 79.4522 -3.0063 -117.3861 111.5032 106.0486 -8.3312 -139.4419 -132.9321 112.6881 -18.4226 65.3485 -110.3516 -175.3592 8.9408 -48.2859 136.0141 4.5773 -176.2155 -172.4203 6.7868 -87.1096 92.8696 90.0175 -90.0033 18.9631 -160.3328 -98.6822 82.0219 136.6083 -42.6875 118.4384 -121.5619 -1.5616 -62.2759 57.7238 177.7241 34.3463 -89.0385 151.9289 -146.5591 90.0561 -28.9765 149.3035 -30.677 -90.0226 89.9969 32.1518 -147.8287 -179.984 0.0161 -0.004 179.9961 179.9971 -0.0029 0.0171 -179.9829 -0.016 179.984 179.9838 -0.0162 -0.0101 179.9897 179.9899 -0.0102 0.0228 -179.9769 -179.9772 0.0231 -0.0096 179.9901 179.9905 -0.0098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 41 1.00e+00 60 F Berny optimization. local minimum Step number 57 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00224 0.00310 0.00347 0.00410 0.00547 0.00793 0.00828 0.01165 0.01235 0.01437 0.01631 0.01682 0.01855 0.02001 0.02067 0.02137 0.02157 0.02158 0.02161 0.02189 0.02218 0.02287 0.02405 0.03534 0.03905 0.04098 0.04517 0.05001 0.05499 0.05533 0.05694 0.06258 0.06431 0.06694 0.06950 0.07125 0.07304 0.07405 0.07735 0.08783 0.11065 0.11694 0.12368 0.12667 0.14785 0.15469 0.15577 0.15697 0.15924 0.15978 0.15998 0.16028 0.16057 0.16138 0.16413 0.16895 0.17574 0.18559 0.20592 0.20966 0.21335 0.21799 0.21995 0.22054 0.23028 0.23227 0.23708 0.24523 0.24929 0.25094 0.25271 0.26162 0.26397 0.27130 0.27670 0.28876 0.28916 0.30824 0.31949 0.32194 0.33211 0.34427 0.34731 0.34761 0.34801 0.34808 0.34813 0.34817 0.34825 0.34827 0.34875 0.34946 0.35004 0.35130 0.35620 0.36805 0.36955 0.41379 0.42505 0.43302 0.44324 0.45896 0.46060 0.46323 0.46532 0.46641 0.47522 0.48037 0.48318 0.49889 0.50324 0.55114 0.72442 0.90334 0.98205 1.01446 -1.03648011e-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 R36 R37 R38 R39 R40 R41 R42 R43 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 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 3.46584 3.48855 2.29062 2.32946 2.37540 2.37294 2.75667 2.60406 2.67217 2.72122 2.54218 1.91316 2.86643 1.96928 1.93239 1.93239 2.94988 2.06440 2.94081 2.06025 2.55584 2.92742 2.87058 2.07253 2.06897 2.85175 2.93049 2.07574 2.07526 2.05660 2.86126 2.06113 2.64590 2.65241 2.63725 2.05211 2.63383 2.05340 2.63733 2.05069 2.64107 2.05061 2.05119 1.63429 1.66672 2.21742 2.33732 2.14186 2.06591 2.07537 1.83985 1.96456 1.95605 1.90043 1.91603 1.88597 1.93164 2.04990 1.91530 1.53617 1.98082 2.02193 2.08743 2.02702 1.88898 1.47876 1.96636 1.99240 2.34088 2.35026 1.59094 2.06797 2.00044 2.21120 2.05170 1.88992 1.82227 1.92286 1.90783 1.85792 2.17782 2.14470 1.95954 2.18126 2.08600 2.01591 1.92911 1.92787 1.93808 1.85749 1.91799 1.89126 2.24422 2.04555 1.99332 1.81801 1.95489 1.86966 1.99194 1.90068 1.92226 2.08759 2.10552 2.09002 2.09555 2.09284 2.09479 2.09375 2.10156 2.08787 2.09532 2.08905 2.09882 2.09636 2.08876 2.09804 2.09535 2.09448 2.09335 0.93988 2.66562 -1.25958 -0.76862 1.42340 -2.88528 1.96368 -0.10770 -2.15719 -0.84697 -2.91835 1.31535 -2.98674 0.10799 -0.21346 2.88128 0.25590 -2.80112 -2.42002 0.80615 2.14573 -2.40491 -0.13755 -1.00596 0.72659 2.99395 -0.02289 3.11220 3.12885 -0.01924 -0.09818 2.06309 -2.11053 1.97118 -2.15074 -0.04118 -2.18179 -0.02052 2.08904 0.17935 -1.86541 2.42802 2.14005 0.09529 -1.89447 -2.13180 2.10663 0.11687 0.89063 -2.20367 2.99345 -0.10086 -1.32622 1.86267 0.02141 -3.06532 3.06708 -0.01965 -2.50203 0.65283 0.73229 -2.39604 0.36536 -2.82601 -1.81032 1.28149 2.43708 -0.75430 2.14108 -2.09107 0.00769 -0.95183 1.09921 -3.08521 0.08750 -2.04960 2.07790 -3.04797 1.09811 -1.05758 1.92291 -1.20729 -2.29990 0.85308 -0.15592 2.99707 -3.13108 0.01043 -0.00078 3.14073 3.12509 -0.02021 -0.00509 3.13279 0.00516 -3.13894 -3.13635 0.00274 0.00659 -3.14116 -3.13132 0.00411 -0.00368 3.14043 3.14043 0.00136 -0.00221 3.13687 -3.13761 0.00147 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -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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0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 3.46584 3.48855 2.29062 2.32946 2.37540 2.37294 2.75667 2.60406 2.67217 2.72122 2.54218 1.91316 2.86643 1.96928 1.93239 1.93239 2.94988 2.06440 2.94081 2.06025 2.55584 2.92742 2.87058 2.07253 2.06897 2.85175 2.93049 2.07574 2.07525 2.05660 2.86126 2.06113 2.64590 2.65241 2.63725 2.05211 2.63383 2.05340 2.63733 2.05069 2.64107 2.05061 2.05119 1.63428 1.66672 2.21742 2.33732 2.14186 2.06591 2.07537 1.83985 1.96456 1.95605 1.90042 1.91603 1.88597 1.93164 2.04990 1.91530 1.53617 1.98082 2.02193 2.08743 2.02702 1.88898 1.47876 1.96636 1.99240 2.34088 2.35026 1.59094 2.06797 2.00044 2.21120 2.05170 1.88992 1.82227 1.92286 1.90783 1.85792 2.17782 2.14470 1.95954 2.18126 2.08600 2.01591 1.92911 1.92787 1.93808 1.85749 1.91799 1.89126 2.24422 2.04556 1.99332 1.81801 1.95489 1.86966 1.99193 1.90068 1.92226 2.08759 2.10552 2.09002 2.09555 2.09284 2.09479 2.09375 2.10156 2.08787 2.09532 2.08905 2.09882 2.09637 2.08876 2.09804 2.09535 2.09448 2.09335 0.93988 2.66563 -1.25958 -0.76863 1.42340 -2.88529 1.96368 -0.10770 -2.15719 -0.84697 -2.91835 1.31535 -2.98675 0.10799 -0.21346 2.88128 0.25590 -2.80111 -2.42002 0.80615 2.14571 -2.40492 -0.13757 -1.00596 0.72659 2.99395 -0.02289 3.11221 3.12884 -0.01925 -0.09819 2.06308 -2.11055 1.97116 -2.15076 -0.04120 -2.18181 -0.02054 2.08902 0.17934 -1.86541 2.42802 2.14004 0.09529 -1.89447 -2.13180 2.10663 0.11687 0.89063 -2.20367 2.99345 -0.10086 -1.32621 1.86267 0.02141 -3.06532 3.06707 -0.01965 -2.50203 0.65283 0.73230 -2.39603 0.36537 -2.82601 -1.81032 1.28149 2.43708 -0.75430 2.14106 -2.09108 0.00768 -0.95184 1.09920 -3.08522 0.08751 -2.04959 2.07790 -3.04797 1.09812 -1.05757 1.92292 -1.20728 -2.29990 0.85309 -0.15591 2.99708 -3.13108 0.01043 -0.00078 3.14073 3.12509 -0.02021 -0.00509 3.13279 0.00516 -3.13894 -3.13635 0.00274 0.00659 -3.14116 -3.13132 0.00411 -0.00368 3.14043 3.14043 0.00136 -0.00221 3.13687 -3.13761 0.00147 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000032 0.000008 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.448204e-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 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 12 12 13 13 13 14 15 16 16 16 18 18 19 19 20 20 21 21 22 22 23 23 24 9 13 11 15 17 17 9 11 12 10 15 25 18 26 27 28 10 29 11 30 14 17 14 31 32 16 18 33 34 35 19 36 20 21 22 37 23 38 24 39 24 40 41 1.834 1.8461 1.2121 1.2327 1.257 1.2557 1.4588 1.378 1.414 1.44 1.3453 1.0124 1.5168 1.0421 1.0226 1.0226 1.561 1.0924 1.5562 1.0902 1.3525 1.5491 1.519 1.0967 1.0949 1.5091 1.5507 1.0984 1.0982 1.0883 1.5141 1.0907 1.4001 1.4036 1.3956 1.0859 1.3938 1.0866 1.3956 1.0852 1.3976 1.0851 1.0854 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 11 10 10 15 18 18 18 26 26 27 1 1 1 6 6 10 7 7 7 9 9 11 2 2 6 6 6 14 1 1 1 14 14 31 12 12 13 3 3 7 14 14 14 33 33 34 4 4 5 8 8 8 15 15 19 18 18 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 1 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 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 13 11 12 12 15 25 25 26 27 28 27 28 28 6 10 29 10 29 29 9 11 30 11 30 30 6 10 10 14 17 17 14 31 32 31 32 32 13 16 16 7 18 18 33 34 35 34 35 35 5 12 12 15 19 36 19 36 36 20 21 21 22 37 37 23 38 38 24 39 39 24 40 40 23 41 41 93.6376 95.4962 127.0485 133.9188 122.7196 118.3678 118.9101 105.4158 112.561 112.0732 108.8864 109.7806 108.0583 110.6746 117.4504 109.7386 88.0162 113.4924 115.8483 119.6008 116.1397 108.2308 84.7266 112.6643 114.1563 134.1223 134.66 91.1542 118.4862 114.6168 126.6927 117.5539 108.2843 104.4085 110.1719 109.3107 106.4509 124.7797 122.8825 112.2736 124.9768 119.5192 115.503 110.53 110.4591 111.0438 106.4261 109.8926 108.3614 128.5841 117.2016 114.209 104.1645 112.0068 107.1237 114.1296 108.901 110.1376 119.6101 120.6376 119.749 120.0661 119.9111 120.0228 119.963 120.4105 119.6262 120.0527 119.6936 120.2535 120.1129 119.6771 120.2091 120.0549 120.0051 119.9399 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 9 9 9 11 11 11 12 12 12 9 9 12 12 9 9 11 11 15 15 15 25 25 25 10 10 25 25 26 26 26 27 27 27 28 28 28 1 1 1 6 6 6 29 29 29 7 7 9 9 30 30 6 6 17 17 6 6 14 14 1 1 31 31 32 32 12 12 12 13 13 13 3 3 3 7 7 7 8 8 15 15 36 36 18 18 21 21 18 18 20 20 19 19 37 37 19 19 38 38 20 20 39 39 21 21 40 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 9 9 9 13 13 13 9 9 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 10 10 15 15 15 15 18 18 18 18 18 18 18 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 17 17 17 17 14 14 14 14 14 14 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 6 10 29 14 31 32 1 10 29 1 10 29 2 10 2 10 14 17 14 17 9 11 30 9 11 30 3 18 3 18 15 19 36 15 19 36 15 19 36 7 11 30 7 11 30 7 11 30 2 6 2 6 2 6 13 16 13 16 4 5 4 5 12 16 12 16 12 16 33 34 35 33 34 35 8 19 36 8 19 36 20 21 20 21 20 21 22 37 22 37 23 38 23 38 24 39 24 39 24 40 24 40 23 41 23 41 22 41 22 53.851 152.729 -72.1688 -44.0388 81.5549 -165.3147 112.5103 -6.1708 -123.5981 -48.5278 -167.2089 75.3638 -171.1278 6.1875 -12.2302 165.0851 14.662 -160.4921 -138.6567 46.1892 122.941 -137.7912 -7.881 -57.6375 41.6303 171.5404 -1.3117 178.3162 179.2698 -1.1023 -5.6252 118.2066 -120.9244 112.9401 -123.2281 -2.3592 -125.0074 -1.1755 119.6934 10.2758 -106.8799 139.1152 122.6156 5.4599 -108.545 -122.1434 120.701 6.696 51.0294 -126.261 171.5118 -5.7786 -75.9865 106.723 1.2267 -175.63 175.7308 -1.126 -143.356 37.4042 41.9569 -137.2829 20.9339 -161.9184 -103.7239 73.4238 139.6341 -43.2181 122.6747 -119.8095 0.4408 -54.5358 62.9801 -176.7696 5.0137 -117.4333 119.0546 -174.636 62.917 -60.595 110.1747 -69.1725 -131.7748 48.878 -8.9333 171.7195 -179.3976 0.5974 -0.0446 179.9505 179.0545 -1.1582 -0.2917 179.4955 0.2955 -179.8479 -179.6996 0.1571 0.3776 -179.9755 -179.4114 0.2356 -0.2106 179.9336 179.9336 0.0777 -0.1268 179.7292 -179.7719 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.25389999999976 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2.27135 2.27831 2.29638 2.30714 2.32623 2.34230 2.35295 2.35926 2.36728 2.36996 2.38990 2.40189 2.41865 2.43135 2.44291 2.45123 2.46000 2.46626 2.47078 2.48130 2.49373 2.49984 2.50903 2.52030 2.52429 2.53501 2.54667 2.56761 2.57369 2.58297 2.58598 2.59383 2.60371 2.61512 2.62396 2.62935 2.64817 2.65604 2.66215 2.67143 2.69076 2.70960 2.72166 2.72979 2.73239 2.74101 2.75095 2.76417 2.77333 2.78600 2.79809 2.83810 2.85422 2.86660 2.87514 2.88791 2.90322 2.92106 2.92603 2.93720 2.94463 2.97951 3.00080 3.01423 3.03740 3.04802 3.07776 3.10229 3.12461 3.15269 3.17747 3.20280 3.22617 3.23033 3.23863 3.29250 3.29832 3.31252 3.32977 3.33475 3.34611 3.38180 3.42069 3.43258 3.44390 3.45803 3.48906 3.49437 3.50068 3.88110 3.89565 3.94355 4.03005 4.11687 4.12375 4.14392 4.15968 4.16704 4.18232 4.21370 4.22524 4.28933 4.34859 4.39321 4.40926 4.43475 4.47936 4.50132 4.51258 4.61740 4.64029 4.69500 4.82017 4.94616 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 S O O O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.060597 -0.515132 -0.550961 -0.641340 -0.642788 -0.472447 -0.495514 -0.514162 -0.061327 -0.070875 0.578755 0.189486 -0.393769 0.046690 0.654691 -0.367951 0.474239 -0.153088 0.091870 -0.116361 -0.118838 -0.094675 -0.093283 -0.085472 0.313883 0.369195 0.383687 0.372192 0.168574 0.181426 0.163518 0.157333 0.109401 0.113546 0.133355 0.209890 0.125823 0.126720 0.121147 0.121909 0.120057 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 40.0802 -1.0684 1.4620 40.1211 -181.5259 -125.3289 -138.6479 -53.1935 -35.3934 6.2648 -33.0250 23.1720 9.8530 -53.1935 -35.3934 6.2648 1004.2115 -47.2838 -20.3670 168.5603 -60.4603 46.0628 64.8116 -8.5609 -18.6335 18.6182 -11616.8760 -2327.5029 -832.0360 -886.2134 -292.8180 -160.2765 -59.0522 204.4907 -115.7436 -1570.7672 -1740.9111 -557.2674 99.1315 -37.7818 34.9598 0 -1483.3024685 3.204E-9 1.64E-6 -24.5532757,17.2277994,7.3254764,-39.548027,-26.3141501,4.6577306 C01 [X(C16H17N3O4S1)] 15.7687757 -0.42035 0.5751764 -0.000000559 -0.000000005 -0.000000062 0.000001332 0.000000657 -0.000002637 -0.000000461 -0.000000255 -0.000000307 0.000000945 -0.000000504 -0.000004053 0.000000128 -0.000000826 -0.000004678 0.000000654 -0.000000252 -0.000001881 0.000000427 -0.000000508 -0.000000643 0.000000434 0.000001138 0.000001087 -0.000001568 -0.000001654 -0.000001695 0.000000202 -0.000000119 -0.000001255 0.000000041 -0.000000273 -0.000002787 -0.000000593 -0.000001121 -0.000003321 -0.000001466 -0.000001040 -0.000000753 -0.000000396 -0.000000458 -0.000001968 0.000000070 0.000000528 0.000000086 -0.000000751 -0.000000869 -0.000002278 0.000000453 0.000000338 -0.000003921 0.000001092 0.000000343 0.000001079 0.000000606 0.000000847 0.000002232 0.000001156 0.000001229 0.000002657 -0.000000507 -0.000000000 0.000002570 0.000001103 0.000001440 0.000003704 -0.000000710 0.000000024 0.000003592 0.000000092 0.000000720 0.000004178 0.000000839 0.000000717 0.000000080 -0.000000006 0.000000096 0.000000881 0.000001124 0.000001011 0.000001208 0.000000406 0.000000595 0.000002158 -0.000001462 -0.000001237 -0.000001472 -0.000000527 -0.000000674 -0.000001794 -0.000001855 -0.000001453 -0.000000802 -0.000000879 -0.000000707 -0.000000168 -0.000001483 -0.000001351 -0.000002209 -0.000000297 -0.000000592 -0.000001695 -0.000000301 -0.000000625 -0.000003205 0.000001594 0.000001252 0.000000767 0.000002036 0.000001809 0.000002323 -0.000000995 -0.000000380 0.000002070 0.000001618 0.000001803 0.000004094 -0.000001425 -0.000000375 0.000003903 -0.000000113 0.000000731 0.000004917 330.25389999999976 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;6;7;8;2;3;4;5;1;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5035,1.5108,.9122;-2.0748,-1.9911,-1.3717;2.0015,-2.6898,.9891;-5.4602,.3383,-1.0826;-4.8966,-1.4602,.1717;-2.3388,-.4291,.4128;.7794,-1.151,-.181;4.1889,-2.4934,-.3318;-1.1614,-.1706,1.2343;-.4632,-1.3666,.5139;-1.7453,-1.3975,-.3675;-3.4623,.4131,.2453;-2.1224,2.3349,1.2411;-3.3673,1.7022,.6432;1.9012,-1.8361,.1056;-4.5318,2.661,.6;-4.7313,-.3014,-.2829;3.133,-1.4981,-.7738;3.6121,-.0676,-.6444;3.8705,.6825,-1.7981;3.8124,.508,.62;4.3245,1.9977,-1.6899;4.2726,1.8196,.7227;4.5276,2.5656,-.4313;.8032,-.4605,-.921;3.7697,-3.0018,.4754;4.4221,-3.1687,-1.0634;5.0532,-2.032,-.0391;-1.3405,-.298,2.3044;-.3457,-2.2361,1.1611;-2.2381,2.4454,2.3261;-2.0005,3.3455,.8378;-4.7264,3.0759,1.5983;-4.3023,3.5145,-.0517;-5.4271,2.1716,.2215;2.8962,-1.7221,-1.8147;3.7172,.2395,-2.7776;3.6075,-.0616,1.5224;4.5204,2.5744,-2.588;4.4262,2.2599,1.7025;4.8818,3.5883,-.348; Gaussian 16 GINC-DIZZY GMALLOCI cephalexin 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 0 330.25389999999976 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;6;7;8;2;3;4;5;1;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5035,1.5108,.9122;-2.0748,-1.9911,-1.3717;2.0015,-2.6898,.9891;-5.4602,.3383,-1.0826;-4.8966,-1.4602,.1717;-2.3388,-.4291,.4128;.7794,-1.151,-.181;4.1889,-2.4934,-.3318;-1.1614,-.1706,1.2343;-.4632,-1.3666,.5139;-1.7453,-1.3975,-.3675;-3.4623,.4131,.2453;-2.1224,2.3349,1.2411;-3.3673,1.7022,.6432;1.9012,-1.8361,.1056;-4.5318,2.661,.6;-4.7313,-.3014,-.2829;3.133,-1.4981,-.7738;3.6121,-.0676,-.6444;3.8705,.6825,-1.7981;3.8124,.508,.62;4.3245,1.9977,-1.6899;4.2726,1.8196,.7227;4.5276,2.5656,-.4313;.8032,-.4605,-.921;3.7697,-3.0018,.4754;4.4221,-3.1687,-1.0634;5.0532,-2.032,-.0391;-1.3405,-.298,2.3044;-.3457,-2.2361,1.1611;-2.2381,2.4454,2.3261;-2.0005,3.3455,.8378;-4.7264,3.0759,1.5983;-4.3023,3.5145,-.0517;-5.4271,2.1716,.2215;2.8962,-1.7221,-1.8147;3.7172,.2395,-2.7776;3.6075,-.0616,1.5224;4.5204,2.5744,-2.588;4.4262,2.2599,1.7025;4.8818,3.5883,-.348; cephalexin 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 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 12 12 13 13 13 14 15 16 16 16 18 18 19 19 20 20 21 21 22 22 23 23 24 9 13 11 15 17 17 9 11 12 10 15 25 18 26 27 28 10 29 11 30 14 17 14 31 32 16 18 33 34 35 19 36 20 21 22 37 23 38 24 39 24 40 41 1.834 1.8461 1.2121 1.2327 1.257 1.2557 1.4588 1.378 1.414 1.44 1.3453 1.0124 1.5168 1.0421 1.0226 1.0226 1.561 1.0924 1.5562 1.0902 1.3525 1.5491 1.519 1.0967 1.0949 1.5091 1.5507 1.0984 1.0982 1.0883 1.5141 1.0907 1.4001 1.4036 1.3956 1.0859 1.3938 1.0866 1.3956 1.0852 1.3976 1.0851 1.0854 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 9 9 11 10 10 15 18 18 18 26 26 27 1 1 1 6 6 10 7 7 7 9 9 11 2 2 6 6 6 14 1 1 1 14 14 31 12 12 13 3 3 7 14 14 14 33 33 34 4 4 5 8 8 8 15 15 19 18 18 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 1 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 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 13 11 12 12 15 25 25 26 27 28 27 28 28 6 10 29 10 29 29 9 11 30 11 30 30 6 10 10 14 17 17 14 31 32 31 32 32 13 16 16 7 18 18 33 34 35 34 35 35 5 12 12 15 19 36 19 36 36 20 21 21 22 37 37 23 38 38 24 39 39 24 40 40 23 41 41 93.6376 95.4962 127.0485 133.9188 122.7196 118.3678 118.9101 105.4158 112.561 112.0732 108.8864 109.7806 108.0583 110.6746 117.4504 109.7386 88.0162 113.4924 115.8483 119.6008 116.1397 108.2308 84.7266 112.6643 114.1563 134.1223 134.66 91.1542 118.4862 114.6168 126.6927 117.5539 108.2843 104.4085 110.1719 109.3107 106.4509 124.7797 122.8825 112.2736 124.9768 119.5192 115.503 110.53 110.4591 111.0438 106.4261 109.8926 108.3614 128.5841 117.2016 114.209 104.1645 112.0068 107.1237 114.1296 108.901 110.1376 119.6101 120.6376 119.749 120.0661 119.9111 120.0228 119.963 120.4105 119.6262 120.0527 119.6936 120.2535 120.1129 119.6771 120.2091 120.0549 120.0051 119.9399 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 13 13 9 9 9 11 11 11 12 12 12 9 9 12 12 9 9 11 11 15 15 15 25 25 25 10 10 25 25 26 26 26 27 27 27 28 28 28 1 1 1 6 6 6 29 29 29 7 7 9 9 30 30 6 6 17 17 6 6 14 14 1 1 31 31 32 32 12 12 12 13 13 13 3 3 3 7 7 7 8 8 15 15 36 36 18 18 21 21 18 18 20 20 19 19 37 37 19 19 38 38 20 20 39 39 21 21 40 40 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 9 9 9 13 13 13 9 9 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 10 10 15 15 15 15 18 18 18 18 18 18 18 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 17 17 17 17 14 14 14 14 14 14 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 6 10 29 14 31 32 1 10 29 1 10 29 2 10 2 10 14 17 14 17 9 11 30 9 11 30 3 18 3 18 15 19 36 15 19 36 15 19 36 7 11 30 7 11 30 7 11 30 2 6 2 6 2 6 13 16 13 16 4 5 4 5 12 16 12 16 12 16 33 34 35 33 34 35 8 19 36 8 19 36 20 21 20 21 20 21 22 37 22 37 23 38 23 38 24 39 24 39 24 40 24 40 23 41 23 41 22 41 22 41 53.851 152.729 -72.1688 -44.0388 81.5549 -165.3147 112.5103 -6.1708 -123.5981 -48.5278 -167.2089 75.3638 -171.1278 6.1875 -12.2302 165.0851 14.662 -160.4921 -138.6567 46.1892 122.941 -137.7912 -7.881 -57.6375 41.6303 171.5404 -1.3117 178.3162 179.2698 -1.1023 -5.6252 118.2066 -120.9244 112.9401 -123.2281 -2.3592 -125.0074 -1.1755 119.6934 10.2758 -106.8799 139.1152 122.6156 5.4599 -108.545 -122.1434 120.701 6.696 51.0294 -126.261 171.5118 -5.7786 -75.9865 106.723 1.2267 -175.63 175.7308 -1.126 -143.356 37.4042 41.9569 -137.2829 20.9339 -161.9184 -103.7239 73.4238 139.6341 -43.2181 122.6747 -119.8095 0.4408 -54.5358 62.9801 -176.7696 5.0137 -117.4333 119.0546 -174.636 62.917 -60.595 110.1747 -69.1725 -131.7748 48.878 -8.9333 171.7195 -179.3976 0.5974 -0.0446 179.9505 179.0545 -1.1582 -0.2917 179.4955 0.2955 -179.8479 -179.6996 0.1571 0.3776 -179.9755 -179.4114 0.2356 -0.2106 179.9336 179.9336 0.0777 -0.1268 179.7292 -179.7719 0.0841 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00124 0.00167 0.00298 0.00323 0.00369 0.00504 0.00534 0.00633 0.00981 0.01060 0.01367 0.01465 0.01539 0.01560 0.01764 0.01787 0.02062 0.02072 0.02192 0.02426 0.02580 0.02759 0.02823 0.02844 0.03237 0.03554 0.04172 0.04315 0.04649 0.04858 0.04873 0.05212 0.05515 0.05652 0.05725 0.05759 0.05949 0.06171 0.06221 0.06879 0.07263 0.09180 0.09481 0.10766 0.10952 0.11642 0.12004 0.12084 0.12256 0.12359 0.12436 0.12843 0.13093 0.14043 0.14490 0.14967 0.15000 0.15199 0.16082 0.16353 0.16615 0.17435 0.17546 0.17933 0.18672 0.18688 0.19314 0.19378 0.19497 0.19790 0.20272 0.20620 0.21212 0.21878 0.22914 0.24699 0.26186 0.26276 0.27755 0.29305 0.29754 0.31082 0.31584 0.31984 0.32634 0.32959 0.33400 0.33727 0.34022 0.34162 0.34793 0.34807 0.35079 0.35798 0.35879 0.36127 0.36192 0.36295 0.36449 0.37275 0.37899 0.38199 0.41861 0.42121 0.42336 0.43779 0.44185 0.46407 0.47086 0.47116 0.51095 0.52782 0.58523 0.59296 0.75960 0.79489 0.84528 Angle between quadratic step and forces= 75.59 degrees. 1 2 0.00000938 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 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 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 3.46584 3.48855 2.29062 2.32946 2.37540 2.37294 2.75667 2.60406 2.67217 2.72122 2.54218 1.91316 2.86643 1.96928 1.93239 1.93239 2.94988 2.06440 2.94081 2.06025 2.55584 2.92742 2.87058 2.07253 2.06897 2.85175 2.93049 2.07574 2.07526 2.05660 2.86126 2.06113 2.64590 2.65241 2.63725 2.05211 2.63383 2.05340 2.63733 2.05069 2.64107 2.05061 2.05119 1.63429 1.66672 2.21742 2.33732 2.14186 2.06591 2.07537 1.83985 1.96456 1.95605 1.90043 1.91603 1.88597 1.93164 2.04990 1.91530 1.53617 1.98082 2.02193 2.08743 2.02702 1.88898 1.47876 1.96636 1.99240 2.34088 2.35026 1.59094 2.06797 2.00044 2.21120 2.05170 1.88992 1.82227 1.92286 1.90783 1.85792 2.17782 2.14470 1.95954 2.18126 2.08600 2.01591 1.92911 1.92787 1.93808 1.85749 1.91799 1.89126 2.24422 2.04555 1.99332 1.81801 1.95489 1.86966 1.99194 1.90068 1.92226 2.08759 2.10552 2.09002 2.09555 2.09284 2.09479 2.09375 2.10156 2.08787 2.09532 2.08905 2.09882 2.09636 2.08876 2.09804 2.09535 2.09448 2.09335 0.93988 2.66562 -1.25958 -0.76862 1.42340 -2.88528 1.96368 -0.10770 -2.15719 -0.84697 -2.91835 1.31535 -2.98674 0.10799 -0.21346 2.88128 0.25590 -2.80112 -2.42002 0.80615 2.14573 -2.40491 -0.13755 -1.00596 0.72659 2.99395 -0.02289 3.11220 3.12885 -0.01924 -0.09818 2.06309 -2.11053 1.97118 -2.15074 -0.04118 -2.18179 -0.02052 2.08904 0.17935 -1.86541 2.42802 2.14005 0.09529 -1.89447 -2.13180 2.10663 0.11687 0.89063 -2.20367 2.99345 -0.10086 -1.32622 1.86267 0.02141 -3.06532 3.06708 -0.01965 -2.50203 0.65283 0.73229 -2.39604 0.36536 -2.82601 -1.81032 1.28149 2.43708 -0.75430 2.14108 -2.09107 0.00769 -0.95183 1.09921 -3.08521 0.08750 -2.04960 2.07790 -3.04797 1.09811 -1.05758 1.92291 -1.20729 -2.29990 0.85308 -0.15592 2.99707 -3.13108 0.01043 -0.00078 3.14073 3.12509 -0.02021 -0.00509 3.13279 0.00516 -3.13894 -3.13635 0.00274 0.00659 -3.14116 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-0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -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 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 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 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 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 -0.00000 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -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 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 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 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 3.46584 3.48855 2.29062 2.32946 2.37540 2.37294 2.75667 2.60406 2.67217 2.72122 2.54218 1.91316 2.86643 1.96928 1.93239 1.93239 2.94987 2.06440 2.94081 2.06025 2.55584 2.92742 2.87058 2.07253 2.06897 2.85175 2.93049 2.07574 2.07525 2.05660 2.86126 2.06113 2.64590 2.65241 2.63725 2.05211 2.63383 2.05340 2.63733 2.05069 2.64107 2.05061 2.05119 1.63428 1.66672 2.21742 2.33732 2.14186 2.06591 2.07537 1.83985 1.96456 1.95605 1.90042 1.91603 1.88597 1.93163 2.04990 1.91530 1.53617 1.98082 2.02193 2.08743 2.02702 1.88898 1.47876 1.96636 1.99240 2.34088 2.35026 1.59094 2.06797 2.00044 2.21120 2.05170 1.88992 1.82227 1.92286 1.90783 1.85792 2.17782 2.14470 1.95954 2.18126 2.08600 2.01591 1.92911 1.92787 1.93808 1.85749 1.91799 1.89126 2.24422 2.04556 1.99332 1.81801 1.95489 1.86966 1.99193 1.90068 1.92226 2.08759 2.10552 2.09002 2.09555 2.09284 2.09479 2.09375 2.10156 2.08787 2.09532 2.08905 2.09882 2.09636 2.08876 2.09804 2.09535 2.09448 2.09335 0.93988 2.66563 -1.25958 -0.76862 1.42340 -2.88529 1.96368 -0.10770 -2.15719 -0.84697 -2.91835 1.31534 -2.98675 0.10799 -0.21345 2.88128 0.25590 -2.80111 -2.42002 0.80615 2.14571 -2.40493 -0.13757 -1.00596 0.72659 2.99395 -0.02288 3.11221 3.12883 -0.01926 -0.09819 2.06308 -2.11054 1.97116 -2.15075 -0.04119 -2.18180 -0.02053 2.08903 0.17934 -1.86541 2.42802 2.14004 0.09529 -1.89447 -2.13180 2.10663 0.11687 0.89063 -2.20367 2.99345 -0.10085 -1.32621 1.86267 0.02141 -3.06532 3.06708 -0.01965 -2.50203 0.65283 0.73230 -2.39603 0.36537 -2.82601 -1.81032 1.28149 2.43708 -0.75430 2.14107 -2.09108 0.00769 -0.95183 1.09920 -3.08522 0.08751 -2.04959 2.07790 -3.04796 1.09812 -1.05757 1.92292 -1.20728 -2.29990 0.85309 -0.15591 2.99708 -3.13108 0.01043 -0.00078 3.14073 3.12509 -0.02021 -0.00509 3.13279 0.00516 -3.13894 -3.13635 0.00274 0.00659 -3.14116 -3.13132 0.00411 -0.00368 3.14043 3.14043 0.00136 -0.00221 3.13687 -3.13761 0.00147 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000034 0.000009 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.662345e-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 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 12 12 13 13 13 14 15 16 16 16 18 18 19 19 20 20 21 21 22 22 23 23 24 9 13 11 15 17 17 9 11 12 10 15 25 18 26 27 28 10 29 11 30 14 17 14 31 32 16 18 33 34 35 19 36 20 21 22 37 23 38 24 39 24 40 41 1.834 1.8461 1.2121 1.2327 1.257 1.2557 1.4588 1.378 1.414 1.44 1.3453 1.0124 1.5168 1.0421 1.0226 1.0226 1.561 1.0924 1.5562 1.0902 1.3525 1.5491 1.519 1.0967 1.0949 1.5091 1.5507 1.0984 1.0982 1.0883 1.5141 1.0907 1.4001 1.4036 1.3956 1.0859 1.3938 1.0866 1.3956 1.0852 1.3976 1.0851 1.0854 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 11 10 10 15 18 18 18 26 26 27 1 1 1 6 6 10 7 7 7 9 9 11 2 2 6 6 6 14 1 1 1 14 14 31 12 12 13 3 3 7 14 14 14 33 33 34 4 4 5 8 8 8 15 15 19 18 18 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 1 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 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 13 11 12 12 15 25 25 26 27 28 27 28 28 6 10 29 10 29 29 9 11 30 11 30 30 6 10 10 14 17 17 14 31 32 31 32 32 13 16 16 7 18 18 33 34 35 34 35 35 5 12 12 15 19 36 19 36 36 20 21 21 22 37 37 23 38 38 24 39 39 24 40 40 23 41 41 93.6376 95.4962 127.0485 133.9188 122.7196 118.3678 118.9101 105.4158 112.561 112.0732 108.8864 109.7806 108.0583 110.6746 117.4504 109.7386 88.0162 113.4924 115.8483 119.6008 116.1397 108.2308 84.7266 112.6643 114.1563 134.1223 134.66 91.1542 118.4862 114.6168 126.6927 117.5539 108.2843 104.4085 110.1719 109.3107 106.4509 124.7797 122.8825 112.2736 124.9768 119.5192 115.503 110.53 110.4591 111.0438 106.4261 109.8926 108.3614 128.5841 117.2016 114.209 104.1645 112.0068 107.1237 114.1296 108.901 110.1376 119.6101 120.6376 119.749 120.0661 119.9111 120.0228 119.963 120.4105 119.6262 120.0527 119.6936 120.2535 120.1129 119.6771 120.2091 120.0549 120.0051 119.9399 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 9 9 9 11 11 11 12 12 12 9 9 12 12 9 9 11 11 15 15 15 25 25 25 10 10 25 25 26 26 26 27 27 27 28 28 28 1 1 1 6 6 6 29 29 29 7 7 9 9 30 30 6 6 17 17 6 6 14 14 1 1 31 31 32 32 12 12 12 13 13 13 3 3 3 7 7 7 8 8 15 15 36 36 18 18 21 21 18 18 20 20 19 19 37 37 19 19 38 38 20 20 39 39 21 21 40 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 9 9 9 13 13 13 9 9 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 10 10 15 15 15 15 18 18 18 18 18 18 18 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 17 17 17 17 14 14 14 14 14 14 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 6 10 29 14 31 32 1 10 29 1 10 29 2 10 2 10 14 17 14 17 9 11 30 9 11 30 3 18 3 18 15 19 36 15 19 36 15 19 36 7 11 30 7 11 30 7 11 30 2 6 2 6 2 6 13 16 13 16 4 5 4 5 12 16 12 16 12 16 33 34 35 33 34 35 8 19 36 8 19 36 20 21 20 21 20 21 22 37 22 37 23 38 23 38 24 39 24 39 24 40 24 40 23 41 23 41 22 41 22 53.851 152.729 -72.1688 -44.0388 81.5549 -165.3147 112.5103 -6.1708 -123.5981 -48.5278 -167.2089 75.3638 -171.1278 6.1875 -12.2302 165.0851 14.662 -160.4921 -138.6567 46.1892 122.941 -137.7912 -7.881 -57.6375 41.6303 171.5404 -1.3117 178.3162 179.2698 -1.1023 -5.6252 118.2066 -120.9244 112.9401 -123.2281 -2.3592 -125.0074 -1.1755 119.6934 10.2758 -106.8799 139.1152 122.6156 5.4599 -108.545 -122.1434 120.701 6.696 51.0294 -126.261 171.5118 -5.7786 -75.9865 106.723 1.2267 -175.63 175.7308 -1.126 -143.356 37.4042 41.9569 -137.2829 20.9339 -161.9184 -103.7239 73.4238 139.6341 -43.2181 122.6747 -119.8095 0.4408 -54.5358 62.9801 -176.7696 5.0137 -117.4333 119.0546 -174.636 62.917 -60.595 110.1747 -69.1725 -131.7748 48.878 -8.9333 171.7195 -179.3976 0.5974 -0.0446 179.9505 179.0545 -1.1582 -0.2917 179.4955 0.2955 -179.8479 -179.6996 0.1571 0.3776 -179.9755 -179.4114 0.2356 -0.2106 179.9336 179.9336 0.0777 -0.1268 179.7292 -179.7719 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-31G(d,p) (6D, 7F) 41 41 41 1.00e+00 60 F 0.000000 4.466392 0.000000 4.891503 4.762172 0.000000 5.470100 4.119502 8.314950 0.000000 5.354905 3.259842 7.054417 2.263998 0.000000 2.716780 2.386206 4.927649 3.545112 2.768379 0.000000 3.150682 3.204713 2.287028 6.477931 5.695424 3.255352 0.000000 6.292859 6.369272 2.562789 10.083954 9.157925 6.886693 3.667272 0.000000 1.834042 3.307514 4.050993 4.909821 4.091996 1.458769 2.594426 6.039296 0.000000 2.905164 2.557911 2.837538 5.515903 4.447601 2.099307 1.440007 4.860750 1.561007 0.000000 3.411456 1.212146 4.189228 4.162239 3.197730 1.378010 2.543611 6.034663 2.100474 1.556208 0.000000 3.225574 3.212442 6.327316 2.400028 2.360497 1.414050 4.541008 8.204964 2.571604 3.497731 2.569370 0.000000 1.846061 5.054035 6.505250 4.530613 4.821138 2.893544 4.753413 8.100526 2.683520 4.121044 4.081737 2.545703 0.000000 2.882680 4.401196 6.945021 3.036223 3.544343 2.377621 5.100524 8.697619 2.953414 4.227027 3.641445 1.352491 1.519047 0.000000 4.199425 4.244419 1.232696 7.767190 6.808534 4.477907 1.345264 2.420100 3.664290 2.444906 3.703154 5.817687 5.905570 6.369056 0.000000 4.200863 5.618383 8.453818 3.014574 4.159461 3.793777 6.584140 10.172811 4.447472 5.725595 5.017136 2.514513 2.514474 1.509082 7.864570 0.000000 4.752537 3.331258 7.256261 1.257008 1.255706 2.494844 5.576774 9.185671 3.881142 4.470579 3.181892 1.549125 4.009911 2.594774 6.818793 3.097635 0.000000 5.012033 5.265150 2.410003 8.792604 8.085186 5.700112 2.451733 1.516849 4.923004 3.822063 4.896235 6.941841 6.809592 7.382594 1.550750 8.828035 7.969937 0.000000 4.674730 6.047313 3.483974 9.091918 8.660504 6.054896 3.067994 2.512883 5.130896 4.431411 5.526968 7.146352 6.497051 7.314484 2.572373 8.678553 8.354518 1.514113 0.000000 5.211899 6.532715 4.757475 9.364360 9.237626 6.684218 3.940969 3.512436 5.936532 5.322135 6.157106 7.616960 6.919647 7.706131 3.720895 8.959008 8.789461 2.519505 1.400149 0.000000 4.440508 6.698618 3.693452 9.429069 8.939909 6.225606 3.548642 3.171133 5.057276 4.669711 5.957702 7.284965 6.240566 7.278297 3.067904 8.617479 8.629300 2.535480 1.403596 2.425039 0.000000 5.506119 7.547352 5.877533 9.942898 10.022554 7.396589 4.975778 4.693844 6.583796 6.252771 7.079413 8.178634 7.089847 8.043194 4.877861 9.171534 9.448419 3.805161 2.421974 1.395574 2.795818 0.000000 4.789854 7.693997 5.056038 10.008979 9.753761 6.990227 4.673718 4.440803 5.809528 5.711695 6.910398 7.876251 6.436617 7.641163 4.400947 8.845363 9.304849 3.813821 2.422137 2.794472 1.393763 2.419657 0.000000 5.313221 8.077150 6.001510 10.253832 10.265875 7.538484 5.284430 5.071275 6.528845 6.423744 7.420257 8.302461 6.860969 8.014323 5.153757 9.118460 9.693817 4.309982 2.795974 2.417881 2.418759 1.395613 1.397593 0.000000 2.992376 3.290764 3.170824 6.316199 5.889148 3.413554 1.012401 3.992776 2.930658 2.117529 2.771176 4.507584 4.587814 4.951444 2.037528 6.365507 5.573471 2.554600 2.849674 3.388757 3.516738 4.362671 4.465074 4.823713 0.000000 6.230178 6.212209 1.867468 9.938494 8.807581 6.628455 3.577398 1.042099 5.736438 4.537909 5.805146 8.001007 7.986447 8.549356 2.233151 10.049742 8.951728 2.056009 3.144580 4.330488 3.513092 5.476445 4.853891 5.691485 4.148255 0.000000 7.075524 6.609977 3.209525 10.486119 9.554218 7.442751 4.256584 1.022574 6.741139 5.440748 6.454351 8.758190 8.856119 9.344095 3.081777 10.813171 9.623670 2.129951 3.232406 3.959261 4.089495 5.205172 5.300548 5.770024 4.522268 1.679731 0.000000 6.658431 7.251684 3.286763 10.827703 9.968533 7.577348 4.365975 1.022575 6.611192 5.583904 6.836024 8.864219 8.496988 9.236598 3.161454 10.691401 9.939403 2.124210 2.510395 3.444037 2.902761 4.415271 4.003093 4.644160 4.616274 1.689048 1.655172 0.000000 2.431142 4.113306 4.315064 5.371040 4.306429 2.142879 3.376218 6.507144 1.092434 2.262109 2.917499 3.040995 2.945212 3.296679 4.208173 4.673864 4.265156 5.561208 5.768562 6.704135 5.480755 7.301743 6.204229 7.079467 3.876165 6.063753 7.265666 7.026974 0.000000 3.758504 3.076531 2.396864 6.149758 4.721433 2.792459 2.060231 4.780945 2.221921 1.090240 2.235851 4.191676 4.904820 4.990808 2.514491 6.466819 5.006144 4.048416 4.860691 5.920384 5.011245 6.918329 6.161938 7.024348 2.967801 4.241772 5.343213 5.534505 2.460250 0.000000 2.425113 5.777748 6.792079 5.141984 5.192571 3.454449 5.322161 8.530061 3.032281 4.578793 4.718663 3.155726 1.096738 2.158549 6.355726 2.878676 4.535152 7.349065 7.025955 7.578362 6.578189 7.706860 6.734381 7.307065 5.313867 8.318065 9.346918 8.877228 2.886569 5.182132 0.000000 2.369072 5.776372 7.243233 4.969885 5.650321 3.813445 5.383783 8.588903 3.636520 4.967111 4.900368 3.329715 1.094851 2.146199 6.527500 2.632939 4.691816 7.239512 6.734103 6.964805 6.472142 6.943441 6.457078 6.695974 5.043801 8.585742 9.343430 8.913055 3.982646 5.830702 1.755457 0.000000 4.555500 6.444081 8.881429 3.901259 4.758253 4.403510 7.165697 10.687573 4.835467 6.251925 5.723840 3.243339 2.730834 2.155585 8.383351 1.098436 3.865939 9.397757 9.189227 9.548292 8.970030 9.689797 9.128335 9.487702 7.030611 10.506309 11.391864 11.154069 4.831801 6.899209 2.668093 2.842734 0.000000 4.401678 6.084065 8.905949 3.534316 5.015132 4.429804 6.899899 10.405471 5.009953 6.235733 5.546680 3.226907 2.795530 2.154498 8.193735 1.098178 3.846967 8.996190 8.707547 8.824114 8.679780 8.910989 8.775066 8.888916 6.528635 10.387385 11.036516 10.876172 5.372076 7.084885 3.325376 2.473474 1.759198 0.000000 5.015507 5.577079 8.911072 2.249975 3.670689 4.041975 7.051460 10.702113 4.970724 6.102838 5.161445 2.636912 3.462301 2.154345 8.353367 1.088304 2.618084 9.366550 9.352617 9.630235 9.396509 9.938656 9.719030 9.983920 6.859318 10.555058 11.277256 11.294962 5.209398 6.791998 3.830665 3.674147 1.790106 1.772954 0.000000 5.426373 4.997948 3.098040 8.637688 8.046258 5.834249 2.734122 2.112987 5.307230 4.102954 4.872695 7.016611 7.140216 7.549650 2.165703 8.956383 7.908413 1.090703 2.149252 2.594484 3.426392 3.986502 4.569033 4.791604 2.602052 2.765006 2.232846 2.810971 6.078116 4.430475 7.802195 7.529515 9.631837 9.074596 9.411886 0.000000 5.748565 6.363934 5.070723 9.333125 9.262078 6.877578 4.160092 3.697653 6.329613 5.557862 6.190917 7.791921 7.392013 8.001956 3.989806 9.236809 8.825746 2.715824 2.157786 1.085931 3.409522 2.154858 3.880400 3.401909 3.525387 4.592498 3.879576 3.800528 7.189967 6.176499 8.147385 7.443894 9.924130 9.081275 9.815629 2.334305 0.000000 4.443552 6.662375 3.125882 9.442860 8.723562 6.060078 3.476540 3.112840 4.778784 4.392106 5.831717 7.199883 6.217199 7.247799 2.840349 8.631968 8.535318 2.749743 2.166765 3.412939 1.086615 3.882384 2.149568 3.400812 3.740693 3.125304 4.123611 2.900203 5.014937 4.526218 6.411055 6.597459 8.905205 8.822198 9.396969 3.794591 4.311907 0.000000 6.214730 8.112967 6.844844 10.338210 10.610161 8.066886 5.802353 5.557158 7.377500 7.070370 7.743758 8.742049 7.671131 8.568373 5.793761 9.597612 9.958849 4.669172 3.403341 2.150731 3.880994 1.085181 3.404659 2.156719 5.080050 6.406412 5.942817 5.291445 8.156956 7.802275 8.357213 7.406352 10.162684 9.228095 10.344537 4.657851 2.476473 4.967558 0.000000 5.048546 8.353734 5.557664 10.449349 10.153712 7.393181 5.336769 5.175763 6.111249 6.202465 7.466532 8.231824 6.565230 7.884845 5.069797 9.034482 9.714002 4.682627 3.404124 3.879607 2.148892 3.404006 1.085138 2.157996 5.235358 5.442665 6.092641 4.674092 6.337142 6.578597 6.695980 6.574876 9.189452 8.991013 9.964375 5.528792 4.965535 2.468188 4.303052 0.000000 5.908100 8.976167 7.035479 10.865429 11.017046 8.297886 6.270429 6.120996 7.290577 7.339134 8.293169 8.947529 7.290716 8.519770 6.205893 9.506547 10.370424 5.395419 3.881417 3.401332 3.401249 2.154302 2.155389 1.085444 5.775402 6.733810 6.810280 5.631376 7.800945 7.970395 7.690919 6.987967 9.816693 9.189189 10.421372 5.856046 4.298106 4.294584 2.485163 2.485324 0.000000 0.4058151 0.1226858 0.1045845 1 -1483.30246847 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111 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 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 3.26D-14 1.00D-09 XBig12= 2.88D+02 5.62D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 3.26D-14 1.00D-09 XBig12= 5.46D+01 8.66D-01. 123 vectors produced by pass 2 Test12= 3.26D-14 1.00D-09 XBig12= 4.92D-01 1.07D-01. 123 vectors produced by pass 3 Test12= 3.26D-14 1.00D-09 XBig12= 2.42D-03 4.31D-03. 123 vectors produced by pass 4 Test12= 3.26D-14 1.00D-09 XBig12= 4.96D-06 1.93D-04. 100 vectors produced by pass 5 Test12= 3.26D-14 1.00D-09 XBig12= 5.55D-09 5.51D-06. 24 vectors produced by pass 6 Test12= 3.26D-14 1.00D-09 XBig12= 5.60D-12 1.94D-07. 3 vectors produced by pass 7 Test12= 3.26D-14 1.00D-09 XBig12= 6.08D-15 6.80D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 742 with 126 vectors. Isotropic polarizability for W= 0.000000 275.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT9827.700S 2018-04-16T16:37:25.000 -14.46941 -14.40256 -14.37998 -10.33545 -10.30230 -10.29076 -10.26527 -10.25820 -10.25193 -10.22852 -10.22324 -10.21344 -10.21293 -10.21204 -10.20702 -10.20647 -10.20571 -10.19903 -10.17227 -7.94402 -5.90879 -5.90592 -5.89862 -1.08725 -1.05515 -1.01403 -0.99728 -0.98543 -0.95943 -0.90686 -0.87757 -0.82809 -0.81024 -0.79428 -0.76348 -0.74944 -0.72929 -0.68896 -0.67661 -0.63622 -0.63086 -0.62683 -0.61533 -0.59874 -0.59122 -0.58674 -0.55271 -0.53583 -0.52263 -0.51063 -0.49940 -0.49518 -0.48577 -0.47626 -0.46354 -0.45683 -0.45539 -0.44465 -0.44291 -0.43616 -0.42677 -0.41984 -0.41789 -0.40390 -0.39608 -0.39254 -0.38771 -0.38353 -0.38158 -0.37102 -0.36551 -0.36220 -0.36104 -0.35906 -0.32890 -0.31385 -0.30626 -0.29557 -0.27089 -0.26972 -0.26427 -0.24125 -0.22095 -0.21903 -0.21214 -0.20080 -0.03618 -0.02545 -0.01821 -0.01541 0.02275 0.03192 0.04304 0.06131 0.07621 0.08865 0.09414 0.10048 0.10933 0.10979 0.11349 0.12361 0.12719 0.13754 0.14569 0.14796 0.15192 0.15918 0.16530 0.17337 0.17813 0.18408 0.19076 0.19319 0.19850 0.20658 0.22137 0.23236 0.24127 0.24567 0.25992 0.26884 0.28373 0.29145 0.29961 0.30952 0.32151 0.32845 0.33616 0.34441 0.34986 0.37053 0.38247 0.39052 0.40172 0.40461 0.43594 0.44518 0.47715 0.49071 0.49713 0.50464 0.51077 0.51974 0.52115 0.52601 0.53234 0.53875 0.54280 0.54500 0.55433 0.55672 0.56698 0.57040 0.57709 0.58461 0.58789 0.59451 0.59707 0.60004 0.60497 0.60864 0.61904 0.62737 0.63441 0.64735 0.64912 0.65800 0.66579 0.68541 0.69082 0.69683 0.70447 0.71638 0.72066 0.72466 0.72749 0.74059 0.74807 0.75567 0.76117 0.77094 0.77451 0.78649 0.78743 0.80022 0.81064 0.81392 0.82078 0.82438 0.82607 0.83886 0.84194 0.84357 0.85028 0.86034 0.87138 0.87255 0.87749 0.88804 0.89276 0.89598 0.90646 0.91348 0.92431 0.93152 0.93687 0.93805 0.95436 0.96078 0.97046 0.97794 0.98538 0.98998 0.99811 1.00311 1.01293 1.01775 1.02590 1.05348 1.06016 1.06694 1.07573 1.08501 1.09175 1.09624 1.10632 1.12813 1.14409 1.14464 1.15613 1.16550 1.19158 1.19400 1.21181 1.21625 1.21908 1.24277 1.26797 1.26919 1.30444 1.31308 1.32816 1.34969 1.36199 1.36853 1.37931 1.38579 1.39147 1.39599 1.40716 1.41519 1.43379 1.44512 1.47900 1.48981 1.50277 1.51508 1.52602 1.53242 1.56754 1.57851 1.59225 1.60043 1.63293 1.66456 1.67726 1.68004 1.68608 1.70541 1.72063 1.73078 1.73980 1.75251 1.75967 1.76205 1.76856 1.78433 1.79054 1.79962 1.80665 1.81445 1.82981 1.83269 1.84265 1.84929 1.85901 1.87420 1.88945 1.89130 1.90122 1.90324 1.90766 1.91337 1.92300 1.92598 1.93652 1.94667 1.95286 1.96096 1.96440 1.96712 1.97570 1.98329 1.98726 1.99784 2.03013 2.03625 2.04190 2.04645 2.06714 2.07201 2.07871 2.09156 2.09332 2.10491 2.11846 2.12907 2.14196 2.14917 2.16223 2.17346 2.18061 2.18982 2.19693 2.22764 2.23078 2.23605 2.24872 2.26326 2.27135 2.27831 2.29638 2.30714 2.32623 2.34230 2.35295 2.35926 2.36728 2.36996 2.38990 2.40189 2.41865 2.43135 2.44291 2.45123 2.46000 2.46626 2.47078 2.48130 2.49373 2.49984 2.50903 2.52030 2.52429 2.53501 2.54667 2.56761 2.57369 2.58297 2.58598 2.59383 2.60371 2.61512 2.62396 2.62935 2.64817 2.65604 2.66215 2.67143 2.69076 2.70960 2.72166 2.72979 2.73239 2.74101 2.75095 2.76417 2.77333 2.78600 2.79809 2.83810 2.85422 2.86660 2.87514 2.88791 2.90322 2.92106 2.92603 2.93720 2.94463 2.97951 3.00080 3.01423 3.03740 3.04802 3.07776 3.10229 3.12461 3.15269 3.17747 3.20280 3.22617 3.23033 3.23863 3.29250 3.29832 3.31252 3.32977 3.33475 3.34611 3.38180 3.42069 3.43258 3.44390 3.45803 3.48906 3.49437 3.50068 3.88110 3.89565 3.94355 4.03005 4.11687 4.12375 4.14392 4.15968 4.16704 4.18232 4.21370 4.22524 4.28933 4.34859 4.39321 4.40926 4.43475 4.47936 4.50132 4.51258 4.61740 4.64029 4.69500 4.82017 4.94616 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 S O O O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.060597 -0.515132 -0.550961 -0.641339 -0.642788 -0.472448 -0.495515 -0.514163 -0.061327 -0.070875 0.578754 0.189486 -0.393769 0.046690 0.654691 -0.367951 0.474239 -0.153088 0.091870 -0.116360 -0.118839 -0.094675 -0.093283 -0.085472 0.313883 0.369195 0.383687 0.372192 0.168574 0.181426 0.163518 0.157333 0.109401 0.113546 0.133355 0.209890 0.125823 0.126720 0.121147 0.121909 0.120057 -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 S O O O O N N N C C C C C C C C C C C C C C C C 0.060597 -0.515132 -0.550961 -0.641339 -0.642788 -0.472448 -0.181632 0.610911 0.107247 0.110552 0.578754 0.189486 -0.072918 0.046690 0.654691 -0.011649 0.474239 0.056801 0.091870 0.009463 0.007881 0.026473 0.028626 0.034585 -0.00000 257.520 -0.076 329.513 5.585 15.907 238.938 268.854 6.356 398.384 10.734 13.239 309.153 -0.0019 -0.0015 -0.0011 3.2229 8.7638 13.4809 19.9945 26.4018 36.4891 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.5986 25.5669 35.9224 49.4645 53.1576 65.1884 72.4535 94.4914 113.3371 122.4292 138.8815 156.0473 169.6140 188.2790 191.7694 239.5427 261.2352 279.1716 286.2843 297.6478 316.3064 335.3637 362.2693 380.1596 403.4672 418.7569 444.1861 449.4904 488.1046 503.6678 522.8598 562.1551 588.5864 602.7296 614.5133 628.3461 669.8898 705.9949 716.8902 736.9377 746.8726 759.9031 781.4317 791.9214 799.5773 820.6446 828.8007 867.9903 879.8165 896.3622 932.6709 947.9583 964.1362 991.6487 992.0965 998.1722 1015.7627 1019.8050 1045.5139 1055.2715 1060.5800 1075.7626 1103.6009 1120.2141 1129.9000 1146.9139 1175.6501 1186.9171 1188.7375 1208.6973 1213.7034 1217.2649 1219.9799 1262.5205 1276.9147 1298.3862 1307.6152 1309.2628 1352.8693 1368.0822 1373.2819 1377.3282 1391.5948 1402.0530 1414.8023 1460.8305 1471.0304 1478.0133 1499.1201 1501.3239 1539.8625 1583.7304 1639.0942 1653.3122 1655.9652 1667.4680 1687.8573 1715.3839 1751.3686 1837.7954 3017.3350 3044.4541 3060.9919 3096.8540 3101.8035 3144.5816 3150.3233 3175.2116 3185.5207 3189.4706 3194.0830 3200.8592 3210.7079 3218.9763 3479.6451 3540.8908 3609.3309 6.7364 6.4004 6.3611 6.2930 5.0763 7.5037 6.7577 5.6172 6.0841 4.1313 3.7790 1.9436 2.5614 2.7192 6.3606 4.0024 6.0583 1.3058 5.1004 3.9279 4.5473 3.7571 4.1847 5.5530 6.1454 2.9604 4.6857 4.8821 4.5041 4.9953 5.7553 2.1238 2.2944 3.7959 4.9424 6.3079 4.7249 5.2363 1.9262 5.4095 6.1047 3.0741 3.3241 9.2409 4.1697 7.0060 3.6357 1.2416 1.7015 4.3974 3.5052 1.4281 2.7734 2.0871 1.9785 3.4646 6.1520 1.2893 2.7096 2.3038 1.7851 2.9393 1.4734 1.4640 1.5039 2.6072 2.8471 1.9292 1.0958 1.2733 1.2700 1.6119 1.7990 1.5215 1.8399 1.3391 2.0576 2.1368 1.8577 2.3761 8.5864 1.6280 2.5597 1.3700 1.5058 1.0917 1.1873 1.0671 2.1458 1.0531 2.1661 2.0060 4.8541 1.0950 5.1920 1.0539 7.4794 12.1264 7.1477 12.8151 1.0419 1.0633 1.0997 1.1001 1.0877 1.0863 1.0852 1.0964 1.0892 1.0630 1.0875 1.0906 1.0945 1.0986 1.0604 1.0943 1.0787 0.0015 0.0025 0.0048 0.0091 0.0085 0.0188 0.0209 0.0295 0.0460 0.0365 0.0429 0.0279 0.0434 0.0568 0.1378 0.1353 0.2436 0.0600 0.2463 0.2050 0.2681 0.2490 0.3236 0.4728 0.5894 0.3059 0.5447 0.5812 0.6322 0.7466 0.9270 0.3954 0.4683 0.8125 1.0996 1.4673 1.2492 1.5377 0.5833 1.7309 2.0063 1.0459 1.1959 3.4145 1.5707 2.7799 1.4714 0.5511 0.7760 2.0817 1.7965 0.7561 1.5190 1.2092 1.1474 2.0338 3.7398 0.7900 1.7451 1.5115 1.1830 2.0041 1.0573 1.0824 1.1312 2.0206 2.3185 1.6013 0.9123 1.0960 1.1022 1.4072 1.5776 1.4289 1.7675 1.3301 2.0728 2.1581 2.0032 2.6202 9.5407 1.8196 2.9205 1.5868 1.7759 1.3727 1.5138 1.3734 2.8413 1.3986 3.0262 2.9644 7.6836 1.7634 8.3886 1.7265 12.5542 21.0235 12.9173 25.5015 5.5890 5.8065 6.0710 6.2161 6.1660 6.3286 6.3458 6.5128 6.5119 6.3712 6.5368 6.5837 6.6475 6.7068 7.5647 8.0840 8.2796 11.2156 0.0610 4.1710 1.9801 3.1046 4.7277 2.6898 25.0099 8.1009 1.5774 10.6842 0.7612 2.8158 9.1335 5.8206 10.5023 31.2447 6.6155 8.7933 9.1985 27.2790 7.2008 6.4807 116.2179 2.9419 0.1929 15.5368 8.0038 3.1798 42.4964 32.7078 71.0153 39.3373 21.6421 27.0759 0.8706 10.8509 3.0450 47.1381 9.5847 80.1434 6.3156 36.8048 54.4840 1.4171 35.6689 4.8710 0.1226 1.6619 16.8516 28.9327 8.2579 50.9258 28.6963 22.5594 39.8599 1.8546 1.1069 27.7806 5.2496 8.8282 64.1302 36.9014 102.5926 8.5526 57.3051 3.2092 29.4118 0.3128 39.6362 7.9566 22.3441 38.0913 19.6364 88.2054 17.3817 100.5724 31.1630 38.0276 53.2290 376.0534 113.9334 209.5858 18.8549 95.9775 11.2656 567.0774 13.1987 23.7243 12.1285 9.1374 401.6154 1.1085 47.5187 0.3188 42.0269 71.9382 583.9561 420.4472 1167.2005 82.5497 59.4284 42.9865 12.8965 31.5694 0.8264 10.1709 2.2202 11.4947 322.4942 1.3891 9.6200 26.7820 14.1648 160.1435 160.3453 83.2209 -0.01 -0.05 0.19 0.06 0.09 -0.09 -0.01 -0.00 0.08 0.08 0.09 -0.12 0.01 0.02 -0.19 0.00 -0.01 -0.01 0.01 0.00 0.06 0.02 0.01 0.14 -0.03 -0.07 0.05 -0.01 -0.03 0.01 0.03 0.03 -0.05 0.01 0.01 -0.01 -0.02 -0.07 0.18 -0.00 -0.02 0.08 0.01 -0.00 0.08 0.01 -0.01 0.09 0.04 0.05 -0.12 0.01 -0.03 0.07 -0.01 -0.01 -0.02 -0.03 -0.09 -0.08 -0.01 0.08 -0.07 -0.06 -0.07 -0.17 -0.04 0.10 -0.16 -0.06 0.02 -0.22 0.03 0.00 0.06 -0.00 0.01 0.12 0.08 0.01 0.16 -0.00 0.04 0.18 -0.08 -0.14 0.04 -0.04 -0.06 -0.04 -0.07 -0.14 0.18 -0.00 -0.04 0.26 -0.04 -0.08 0.11 0.04 0.03 0.16 0.02 0.02 0.02 0.02 -0.10 0.09 -0.03 -0.16 -0.05 0.00 0.14 -0.02 -0.07 -0.13 -0.22 -0.04 0.17 -0.19 -0.08 0.03 -0.29 -0.11 0.08 0.02 0.05 0.08 -0.05 -0.04 0.05 -0.00 -0.09 -0.08 0.05 0.03 -0.11 -0.05 -0.03 0.02 -0.01 0.01 0.10 0.02 -0.04 -0.04 -0.01 -0.05 0.05 0.00 -0.00 0.08 -0.01 0.01 0.06 -0.03 -0.07 -0.03 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