Gaussian 16 GINC-DIZZY GMALLOCI cefsulonid opt 6-31G** ES64L-G16RevA.03 16-Apr-2018 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 55 55 (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 512.3873999999997 -1 1 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;11;12;13;14;3;4;5;6;7;8;9;10;1;2;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55/rA:55nS0S0O0O0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2035,.743,-.1;6.3351,-.2457,.9291;.7989,-3.8614,.172;3.6374,-.1754,2.2662;-1.5465,-3.4351,-2.3282;-2.898,-3.6816,-.499;6.1111,-1.6958,1.6404;6.4005,.7752,1.9575;7.3671,-.3754,-.082;-8.2496,1.2341,1.9846;-.395,-1.831,.1249;2.5737,-1.1335,.4414;-4.4387,.1365,-.9743;-7.5704,3.3038,1.2676;.0691,-.7271,.9423;1.3617,-1.5498,1.1454;.5913,-2.6994,.4317;-1.5093,-1.7953,-.6493;-2.1191,-.6236,-.9421;-1.5723,.7395,-.5251;-3.3737,-.4891,-1.7732;3.6271,-.4701,1.073;4.7639,-.1432,.1238;-2.0396,-3.1067,-1.2179;4.6614,1.2365,-.4789;-4.554,1.4714,-.9839;-5.2595,-.6493,-.264;5.1784,1.4821,-1.751;4.0491,2.2662,.2356;-5.5501,2.0889,-.2411;-6.274,-.087,.4976;-6.4172,1.2973,.5063;5.0835,2.7572,-2.3084;3.954,3.5414,-.3219;4.4713,3.7867,-1.5939;-7.471,1.9157,1.2945;2.6908,-1.316,-.545;-6.734,3.8699,1.2578;-8.4789,3.7449,1.2578;-.4637,-.4745,1.859;1.8678,-1.603,2.1093;-2.1527,.9548,.372;-1.7228,1.3328,-1.427;-3.7174,-1.4979,-2.002;-3.1507,.2072,-2.5816;4.5274,-.8204,-.6969;-3.8494,2.0453,-1.5858;-5.1046,-1.7275,-.305;5.6566,.6775,-2.3096;3.645,2.0744,1.2296;-5.6495,3.1744,-.2446;-6.9453,-.7203,1.0776;5.4877,2.9491,-3.3023;3.4755,4.3461,.2364;4.3971,4.7831,-2.0296; 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 cefsulonid 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 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 2 2 2 2 3 4 5 6 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 18 18 19 19 20 20 21 21 22 23 23 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 33 33 34 34 35 15 20 7 8 9 23 17 22 24 24 36 15 17 18 16 22 37 21 26 27 36 38 39 16 40 17 41 19 24 20 21 42 43 44 45 23 25 46 28 29 30 47 31 48 33 49 34 50 32 51 32 52 36 35 53 35 54 55 1.8071 1.826 1.6306 1.4506 1.4506 1.7685 1.2086 1.2291 1.2585 1.2586 1.2438 1.4499 1.3495 1.3573 1.4621 1.3959 1.01 1.471 1.3399 1.34 1.3919 1.01 1.01 1.5456 1.09 1.5571 1.09 1.3529 1.5246 1.5267 1.5109 1.09 1.09 1.09 1.09 1.5166 1.5091 1.09 1.3949 1.3949 1.3875 1.09 1.3876 1.09 1.3948 1.09 1.395 1.09 1.3918 1.09 1.3917 1.09 1.454 1.3947 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 15 7 7 7 8 8 9 15 15 17 16 16 22 21 21 26 36 36 38 1 1 1 11 11 16 12 12 12 15 15 17 3 3 11 11 11 19 18 18 20 1 1 1 19 19 42 13 13 13 19 19 44 4 4 12 2 2 2 22 22 25 5 5 6 23 23 28 13 13 30 13 13 31 25 25 33 25 25 34 26 26 32 27 27 32 30 30 31 28 28 35 29 29 35 33 33 34 10 10 14 1 2 2 2 2 2 2 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 20 8 9 23 9 23 23 17 18 18 22 37 37 26 27 27 38 39 39 11 16 40 16 40 40 15 17 41 17 41 41 11 16 16 19 24 24 20 21 21 19 42 43 42 43 43 19 44 45 44 45 45 12 23 23 22 25 46 25 46 46 6 18 18 28 29 29 30 47 47 31 48 48 33 49 49 34 50 50 32 51 51 32 52 52 31 36 36 35 53 53 35 54 54 34 55 55 14 32 32 93.4622 108.8332 108.8005 97.3615 121.6701 108.7896 108.6538 97.3443 124.3557 138.2992 122.8862 120.9939 116.1199 118.8233 118.8125 122.3641 119.9999 120.0001 120.0 108.5434 116.5264 109.4453 86.36 119.6118 114.94 118.5816 113.5561 93.1415 85.3525 122.0376 126.8024 134.0575 136.3301 89.4682 121.0803 118.4027 120.4944 123.5509 124.778 111.602 114.4316 109.0184 109.0187 102.1502 102.1501 120.0003 109.895 106.2186 106.2185 107.1528 107.1528 119.9999 124.0218 123.341 112.6367 111.6198 107.169 119.9752 113.3353 100.0623 104.627 130.6891 114.6592 114.6517 120.0006 120.0098 119.9895 120.0866 118.2207 121.6927 120.0744 118.2308 121.6949 120.0106 119.9978 119.9916 120.0016 119.9955 120.0029 118.7906 120.4565 120.7529 118.7987 120.4575 120.7439 119.8856 120.0482 120.0662 119.9954 120.0075 119.9972 119.9937 120.0061 120.0001 120.0091 119.988 120.0029 120.8316 121.425 117.7373 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 20 20 20 15 15 15 7 7 7 8 8 8 9 9 9 17 17 17 18 18 18 15 15 18 18 15 15 17 17 22 22 22 37 37 37 16 16 37 37 26 26 26 27 27 27 21 21 27 27 21 21 26 26 38 38 39 39 1 1 1 11 11 11 40 40 40 12 12 15 15 41 41 11 11 24 24 11 11 19 19 18 18 18 21 21 21 18 18 18 20 20 20 4 4 4 12 12 12 2 2 22 22 46 46 23 23 29 29 23 23 28 28 13 13 47 47 13 13 48 48 25 25 49 49 25 25 50 50 26 26 51 51 27 27 52 52 30 30 31 31 28 28 53 53 29 29 54 54 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 23 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 15 15 15 20 20 20 23 23 23 23 23 23 23 23 23 15 15 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 22 22 22 22 21 21 21 21 21 21 26 26 26 26 27 27 27 27 36 36 36 36 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 24 24 24 24 20 20 20 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 25 25 25 25 25 25 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33 34 34 34 34 32 32 32 32 32 32 32 32 36 36 36 36 35 35 35 35 35 35 35 35 11 16 40 19 42 43 22 25 46 22 25 46 22 25 46 1 16 40 1 16 40 3 16 3 16 19 24 19 24 15 17 41 15 17 41 4 23 4 23 19 44 45 19 44 45 30 47 30 47 31 48 31 48 10 32 10 32 12 17 41 12 17 41 12 17 41 3 11 3 11 3 11 20 21 20 21 5 6 5 6 1 42 43 1 42 43 13 44 45 13 44 45 2 25 46 2 25 46 28 29 28 29 28 29 33 49 33 49 34 50 34 50 32 51 32 51 32 52 32 52 35 53 35 53 35 54 35 54 31 36 31 36 30 36 30 36 10 14 10 14 34 55 34 55 33 55 33 55 60.6939 156.0067 -71.4603 -46.9484 66.6991 -160.596 48.1721 172.8114 -68.2865 -64.6441 59.9952 178.8973 160.9141 -74.4466 44.4555 126.5237 9.7364 -106.997 -53.2049 -169.9922 73.2744 174.3388 -9.6448 -5.998 170.0184 14.5296 -167.1885 -165.0658 13.2161 103.9538 -158.1798 -25.459 -76.0462 21.8202 154.5411 -0.0162 -179.7664 179.9837 0.2336 90.0014 -154.41 -25.5872 -90.0583 25.5303 154.3531 179.9269 -0.0733 -0.0112 179.9887 -179.9281 0.0716 0.0099 -179.9903 140.6 -38.5164 -39.4001 141.4835 -2.9649 -117.3156 111.5258 105.9645 -8.3861 -139.5447 -132.9407 112.7086 -18.45 65.63 -110.2238 -175.149 8.9972 -48.001 136.1452 4.4059 -178.8744 -173.8402 2.8796 -88.2967 91.6982 89.9956 -90.0095 19.409 -98.2319 137.0504 -157.6935 84.6656 -40.0522 119.728 4.732 -125.276 -63.2119 -178.2079 51.784 34.7526 -86.3647 162.7887 -145.4953 93.3874 -17.4592 86.4375 -93.5955 -149.971 29.996 -41.9573 138.0097 179.9853 -0.0147 0.0183 -179.9817 -179.9762 0.0237 -0.0091 179.9907 0.009 -179.9912 -179.9908 0.009 -0.0066 179.9933 179.9936 -0.0064 -0.0164 179.9835 179.9836 -0.0165 -0.0019 179.998 179.9983 -0.0018 -0.006 -179.9903 179.9942 0.0099 0.0049 179.9891 -179.9951 -0.0108 -179.1045 0.0063 0.9112 -179.9779 0.0054 -179.9948 -179.9945 0.0053 0.0038 -179.9961 -179.9962 0.004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 55 1.00e+00 60 F Berny optimization. local minimum Step number 91 out of a maximum of 316 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00241 0.00381 0.00438 0.00584 0.00743 0.00776 0.00818 0.00888 0.01078 0.01089 0.01375 0.01435 0.01472 0.01654 0.01707 0.01772 0.01863 0.01948 0.02049 0.02151 0.02153 0.02156 0.02157 0.02159 0.02162 0.02171 0.02189 0.02197 0.02230 0.02253 0.02266 0.02358 0.02441 0.02529 0.02631 0.03603 0.03948 0.04145 0.04664 0.04742 0.04904 0.05207 0.05696 0.05734 0.06091 0.06226 0.06323 0.07087 0.07331 0.07535 0.08004 0.09133 0.09754 0.10354 0.10895 0.11221 0.11821 0.12320 0.13342 0.13717 0.15250 0.15903 0.15941 0.15968 0.15980 0.15999 0.16000 0.16003 0.16016 0.16021 0.16107 0.16194 0.18558 0.18943 0.20062 0.21291 0.21662 0.21998 0.22020 0.22191 0.22493 0.22809 0.23019 0.23397 0.23692 0.23829 0.24053 0.24260 0.24592 0.24801 0.24965 0.25164 0.25397 0.25456 0.25803 0.26195 0.26458 0.26546 0.26829 0.27182 0.28169 0.28447 0.30096 0.30508 0.31107 0.31538 0.32309 0.33628 0.34697 0.34748 0.34799 0.34809 0.34811 0.34812 0.34813 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-1.20250 0.92492 2.94523 -3.11989 0.02423 0.01638 -3.12268 3.13501 -0.02809 -0.00140 3.11869 2.91899 -0.24117 0.07635 -3.08381 0.09243 -1.96363 2.33045 2.07364 0.01759 -1.97151 -2.22330 2.00383 0.01473 1.01434 -2.13550 3.13139 -0.01845 -1.19195 1.94140 0.07987 -3.07072 -3.01468 0.11792 -1.09893 2.06959 1.99629 -1.11838 0.39972 -1.75712 2.45714 -2.73324 1.39310 -0.67582 1.82184 -0.24013 -2.39126 -1.32784 2.89337 0.74224 1.19701 -1.02272 3.13195 -1.94644 2.11702 -0.01150 1.82399 -1.29536 -2.27050 0.89333 -0.13429 3.02954 -3.12586 0.01812 -0.00576 3.13822 3.12886 -0.02090 0.00941 -3.14035 -0.00849 -3.12371 3.13043 0.01521 -0.02119 3.11788 -3.13895 0.00012 0.00029 -3.13892 3.13948 0.00028 -0.00766 3.13673 -3.14096 0.00343 -0.01362 -3.11065 3.10051 0.00348 0.02832 3.12811 -3.11075 -0.01096 2.68297 -0.44089 -0.41447 2.74486 0.00162 -3.13936 3.14082 -0.00016 0.00206 -3.14015 3.14084 -0.00137 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000071 0.000015 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -5.903253e-12 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 2 2 2 2 3 4 5 6 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 18 18 19 19 20 20 21 21 22 23 23 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 33 33 34 34 35 15 20 7 8 9 23 17 22 24 24 36 15 17 18 16 22 37 21 26 27 36 38 39 16 40 17 41 19 24 20 21 42 43 44 45 23 25 46 28 29 30 47 31 48 33 49 34 50 32 51 32 52 36 35 53 35 54 55 1.8235 1.8479 1.4915 1.488 1.4902 1.8719 1.207 1.2282 1.2456 1.2627 1.2288 1.4665 1.3973 1.3955 1.4333 1.3709 1.0099 1.5128 1.3492 1.3559 1.3513 1.0084 1.0105 1.5598 1.0929 1.5531 1.0916 1.3592 1.546 1.5178 1.5055 1.0963 1.0945 1.0882 1.0914 1.5253 1.5112 1.0925 1.4025 1.4034 1.3849 1.0822 1.3824 1.0929 1.3957 1.0867 1.3952 1.0824 1.3983 1.0828 1.3987 1.0825 1.5148 1.3961 1.0861 1.3972 1.0864 1.0861 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 15 7 7 7 8 8 9 15 15 17 16 16 22 21 21 26 36 36 38 1 1 1 11 11 16 12 12 12 15 15 17 3 3 11 11 11 19 18 18 20 1 1 1 19 19 42 13 13 13 19 19 44 4 4 12 2 2 2 22 22 25 5 5 6 23 23 28 13 13 30 13 13 31 25 25 33 25 25 34 26 26 32 27 27 32 30 30 31 28 28 35 29 29 35 33 33 34 10 10 14 1 2 2 2 2 2 2 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 20 8 9 23 9 23 23 17 18 18 22 37 37 26 27 27 38 39 39 11 16 40 16 40 40 15 17 41 17 41 41 11 16 16 19 24 24 20 21 21 19 42 43 42 43 43 19 44 45 44 45 45 12 23 23 22 25 46 25 46 46 6 18 18 28 29 29 30 47 47 31 48 48 33 49 49 34 50 50 32 51 51 32 52 52 31 36 36 35 53 53 35 54 54 34 55 55 14 32 32 92.0326 113.8199 113.8383 103.421 113.6566 107.5592 103.1703 94.9158 125.168 138.2865 121.6706 118.9722 119.3066 120.6734 117.9676 121.3583 122.7564 117.7294 117.3627 111.1045 119.6489 109.2216 88.4429 112.2119 114.6443 119.9974 116.2942 107.8748 85.3722 112.2303 113.9109 134.27 134.4791 91.2489 118.842 117.3068 123.7992 125.4169 119.5915 114.9898 114.9992 107.8829 104.7934 111.938 109.8306 106.8676 111.6214 105.5955 105.8272 111.9626 112.2175 109.2287 121.9106 123.6308 114.4585 109.3538 112.7459 101.8969 113.9414 109.4965 108.6959 128.9965 115.2596 115.7221 119.1871 122.0698 118.7311 120.674 116.8719 122.4539 119.8786 114.971 125.1377 120.8511 119.4959 119.6528 120.3798 119.0136 120.6049 119.3774 118.3232 122.2813 120.107 119.9826 119.9102 118.5834 123.7638 117.6059 120.0289 119.7368 120.2341 120.4723 119.5561 119.9714 119.5347 120.2254 120.2399 123.8981 119.7007 116.3927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 20 20 20 15 15 15 7 7 7 8 8 8 9 9 9 17 17 17 18 18 18 15 15 18 18 15 15 17 17 22 22 22 37 37 37 16 16 37 37 26 26 26 27 27 27 21 21 27 27 21 21 26 26 38 38 39 39 1 1 1 11 11 11 40 40 40 12 12 15 15 41 41 11 11 24 24 11 11 19 19 18 18 18 21 21 21 18 18 18 20 20 20 4 4 4 12 12 12 2 2 22 22 46 46 23 23 29 29 23 23 28 28 13 13 47 47 13 13 48 48 25 25 49 49 25 25 50 50 26 26 51 51 27 27 52 52 30 30 31 31 28 28 53 53 29 29 54 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 23 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 15 15 15 20 20 20 23 23 23 23 23 23 23 23 23 15 15 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 22 22 22 22 21 21 21 21 21 21 26 26 26 26 27 27 27 27 36 36 36 36 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 24 24 24 24 20 20 20 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 25 25 25 25 25 25 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33 34 34 34 34 32 32 32 32 32 32 32 32 36 36 36 36 35 35 35 35 35 35 35 11 16 40 19 42 43 22 25 46 22 25 46 22 25 46 1 16 40 1 16 40 3 16 3 16 19 24 19 24 15 17 41 15 17 41 4 23 4 23 19 44 45 19 44 45 30 47 30 47 31 48 31 48 10 32 10 32 12 17 41 12 17 41 12 17 41 3 11 3 11 3 11 20 21 20 21 5 6 5 6 1 42 43 1 42 43 13 44 45 13 44 45 2 25 46 2 25 46 28 29 28 29 28 29 33 49 33 49 34 50 34 50 32 51 32 51 32 52 32 52 35 53 35 53 35 54 35 54 31 36 31 36 30 36 30 36 10 14 10 14 34 55 34 55 33 55 33 58.5722 159.3019 -65.74 -48.5869 77.1176 -169.2695 47.3891 175.2422 -68.4283 -73.3415 54.5116 170.8411 166.2422 -65.9047 50.4248 120.2088 -1.1204 -117.1907 -47.5153 -168.8445 75.0852 -179.3459 1.1251 -14.4877 165.9833 8.8573 -173.6633 -152.5791 24.9004 114.5016 -145.0513 -15.6777 -68.103 32.3441 161.7177 -2.3446 177.7597 -179.7315 0.3728 110.8068 -127.3013 -11.5461 -68.8981 52.9938 168.7491 -178.7564 1.3887 0.9383 -178.9166 179.6227 -1.6091 -0.08 178.6881 167.2455 -13.8179 4.3742 -176.6893 5.2956 -112.5078 133.5252 118.811 1.0075 -112.9594 -127.3857 114.8109 0.8439 58.1174 -122.3553 179.4153 -1.0573 -68.2936 111.2338 4.5763 -175.939 -172.7285 6.7562 -62.9645 118.578 114.3785 -64.079 22.9024 -100.6756 140.7838 -156.6033 79.8187 -38.7218 104.3835 -13.7586 -137.0093 -76.0798 165.7781 42.5273 68.5833 -58.5978 179.4472 -111.523 121.2958 -0.6592 104.5063 -74.2195 -130.0907 51.1835 -7.6951 173.5791 -179.0986 1.0383 -0.33 179.807 179.2706 -1.1975 0.5391 -179.929 -0.4863 -178.9754 179.3604 0.8713 -1.2143 178.6413 -179.8487 0.0068 0.0163 -179.847 179.8792 0.0158 -0.4391 179.7212 -179.9635 0.1968 -0.7805 -178.2274 177.6463 0.1994 1.6228 179.2278 -178.2328 -0.6279 153.7228 -25.261 -23.7473 157.2689 0.0928 -179.8719 179.9555 -0.0092 0.1179 -179.9174 179.9569 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 512.3873999999997 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1.99422 1.99817 2.00419 2.00486 2.00768 2.01710 2.02088 2.02269 2.02848 2.03515 2.04378 2.05063 2.06004 2.06361 2.07257 2.07308 2.08037 2.09195 2.09664 2.10835 2.11887 2.12353 2.13883 2.15409 2.15640 2.17119 2.18350 2.19886 2.20879 2.21490 2.22287 2.23129 2.23710 2.24458 2.25116 2.25942 2.27178 2.27388 2.28516 2.28839 2.29593 2.29840 2.30356 2.30631 2.32844 2.33647 2.33946 2.34949 2.35697 2.36612 2.37335 2.37892 2.38356 2.39205 2.40025 2.41191 2.42057 2.42625 2.42949 2.43306 2.44153 2.44759 2.45426 2.46314 2.46850 2.47976 2.48402 2.49010 2.50051 2.51153 2.51704 2.51917 2.52903 2.53354 2.54264 2.54999 2.55787 2.55896 2.57218 2.57547 2.58337 2.59931 2.60486 2.60823 2.62048 2.62199 2.63046 2.63624 2.63818 2.65381 2.66168 2.67015 2.67458 2.68120 2.68704 2.69459 2.70870 2.71781 2.72027 2.73271 2.74350 2.74881 2.75623 2.75695 2.78108 2.79040 2.79327 2.80571 2.81977 2.82866 2.84380 2.84583 2.85172 2.85630 2.88421 2.88900 2.89693 2.91006 2.92815 2.94177 2.96361 2.98414 3.00729 3.01790 3.02788 3.03336 3.03960 3.05611 3.06810 3.08099 3.11429 3.13659 3.14330 3.19825 3.20675 3.20965 3.24126 3.24990 3.26142 3.27569 3.29770 3.31028 3.31413 3.34665 3.34889 3.37832 3.38894 3.43930 3.44171 3.45672 3.47259 3.49743 3.51802 3.53944 3.57994 3.81712 3.88290 3.89930 3.91292 3.92942 3.97110 3.98607 3.98981 4.04051 4.08589 4.08784 4.10486 4.12876 4.13771 4.14093 4.15652 4.16454 4.17891 4.21244 4.25904 4.26548 4.30329 4.33082 4.34543 4.37906 4.41827 4.44496 4.46323 4.47539 4.50423 4.52211 4.57357 4.61090 4.64410 4.70102 4.78995 4.85036 4.93883 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 47 48 49 50 51 52 53 54 55 S S O O O O O O O O N N N N C C C C 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 0.089047 1.103923 -0.487241 -0.546902 -0.598027 -0.608252 -0.641407 -0.621584 -0.634496 -0.533168 -0.510279 -0.516327 -0.411112 -0.605497 -0.062561 -0.057652 0.579688 0.263173 0.028823 -0.402311 -0.150328 0.631036 -0.453337 0.482862 0.111093 0.182024 0.184078 -0.129301 -0.098251 -0.145652 -0.141663 0.102732 -0.104058 -0.111121 -0.098631 0.565141 0.300252 0.311164 0.311327 0.174165 0.173649 0.171394 0.162412 0.179697 0.160852 0.150225 0.200179 0.206113 0.099922 0.109731 0.168740 0.164497 0.101155 0.099883 0.100183 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -44.0070 28.0387 -9.1399 52.9748 -352.9782 -272.0715 -220.7708 -33.7560 -10.6905 -2.6267 -71.0380 9.8686 61.1694 -33.7560 -10.6905 -2.6267 -1995.2898 397.0008 -49.2613 -165.9717 737.5457 -342.5217 -114.3673 37.5107 38.8876 6.4196 -39734.4083 -5666.8584 -1800.3383 -1827.6826 362.9671 -1022.0410 70.2386 203.4921 59.0228 -5287.1890 -5981.9987 -1091.4354 327.6430 -226.5271 -146.7641 0 -2467.1084703 1.163E-9 1.841E-6 -52.8150296,7.3370923,45.4779373,-25.0967368,-7.9481529,-1.9528789 C01 [X(C22H19N4O8S2)] -17.0097292 10.9511521 -3.5889458 0.000000370 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0.000000455 0.000000924 0.000002489 -0.000000887 0.000001966 0.000002350 0.000000007 -0.000001859 -0.000003816 -0.000000451 -0.000001141 -0.000002916 -0.000000558 -0.000001433 -0.000003748 0.000000249 0.000001023 0.000002287 -0.000001138 0.000001890 0.000002015 -0.000000583 0.000001418 0.000002013 -0.000001177 -0.000001280 -0.000004575 0.000000728 0.000000521 0.000002132 -0.000001347 -0.000001582 -0.000005200 -0.000001846 -0.000001464 -0.000005775 -0.000000716 0.000000468 -0.000000162 -0.000000832 0.000001277 0.000001395 -0.000000095 -0.000000680 -0.000001515 0.000000906 -0.000001322 -0.000001288 0.000001507 -0.000001705 -0.000001108 0.000001590 -0.000002003 -0.000001623 0.000000756 0.000000923 0.000002944 0.000000957 -0.000002220 -0.000003000 0.000000212 -0.000000922 -0.000001518 0.000001044 0.000000543 0.000002711 -0.000001394 0.000002220 0.000002331 -0.000000063 -0.000002174 -0.000004433 -0.000000827 -0.000000791 -0.000002866 0.000000678 0.000000579 0.000002241 -0.000001765 0.000002274 0.000001851 -0.000000730 0.000001444 0.000001811 512.3873999999997 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;11;12;13;14;3;4;5;6;7;8;9;10;1;2;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55/rA:55nS0S0O0O0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0123,.8851,-1.1016;6.127,-1.12,.5546;.7221,-3.3504,.5785;3.5148,.3618,1.9008;-1.717,-3.9121,-1.121;-3.5587,-3.232,.0063;5.3969,-2.3942,.815;6.6717,-.478,1.7815;7.1103,-1.2066,-.5618;-8.5517,.7851,2.253;-.6618,-1.4322,.1672;2.4799,-.6738,.1618;-4.8986,-.1305,-.9764;-8.2763,2.8494,1.3307;-.0418,-.1266,.4152;1.2497,-.8739,.8696;.4657,-2.1717,.5333;-1.8665,-1.6347,-.5075;-2.4485,-.5821,-1.1405;-1.851,.8074,-1.268;-3.7926,-.759,-1.7952;3.5607,-.0723,.7528;4.8005,.0084,-.1319;-2.4297,-3.0742,-.5367;5.2956,1.4168,-.3669;-5.5416,.9703,-1.4182;-5.215,-.7037,.2109;5.5607,1.8387,-1.6779;5.5248,2.312,.6893;-6.5365,1.5606,-.6569;-6.2141,-.1574,.9948;-6.8804,.9992,.5767;6.0369,3.1256,-1.9331;5.9967,3.5998,.433;6.2557,4.0118,-.8767;-7.9776,1.539,1.4708;2.5625,-1.0204,-.7832;-7.6835,3.4936,.8302;-8.9691,3.2428,1.9522;-.55,.4282,1.2079;1.4505,-.7416,1.9343;-2.2844,1.5076,-.5443;-2.0588,1.211,-2.264;-4.0621,-1.8086,-1.8941;-3.8401,-.2818,-2.7756;4.5893,-.4544,-1.0987;-5.2429,1.3567,-2.3839;-4.6444,-1.603,.4557;5.3906,1.1546,-2.5049;5.3229,1.9907,1.703;-7.0392,2.4328,-1.0556;-6.4831,-.6262,1.9326;6.2338,3.4343,-2.9556;6.1652,4.2833,1.2603;6.6243,5.0147,-1.0718; Gaussian 16 GINC-DIZZY GMALLOCI cefsulonid 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 0 0 0 0 0 0 0 0 0 512.3873999999997 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;11;12;13;14;3;4;5;6;7;8;9;10;1;2;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55/rA:55nS0S0O0O0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0123,.8851,-1.1016;6.127,-1.12,.5546;.7221,-3.3504,.5785;3.5148,.3618,1.9008;-1.717,-3.9121,-1.121;-3.5587,-3.232,.0063;5.3969,-2.3942,.815;6.6717,-.478,1.7815;7.1103,-1.2066,-.5618;-8.5517,.7851,2.253;-.6618,-1.4322,.1672;2.4799,-.6738,.1618;-4.8986,-.1305,-.9764;-8.2763,2.8494,1.3307;-.0418,-.1266,.4152;1.2497,-.8739,.8696;.4657,-2.1717,.5333;-1.8665,-1.6347,-.5075;-2.4485,-.5821,-1.1405;-1.851,.8074,-1.268;-3.7926,-.759,-1.7952;3.5607,-.0723,.7528;4.8005,.0084,-.1319;-2.4297,-3.0742,-.5367;5.2956,1.4168,-.3669;-5.5416,.9703,-1.4182;-5.215,-.7037,.2109;5.5607,1.8387,-1.6779;5.5248,2.312,.6893;-6.5365,1.5606,-.6569;-6.2141,-.1574,.9948;-6.8804,.9992,.5767;6.0369,3.1256,-1.9331;5.9967,3.5998,.433;6.2557,4.0118,-.8767;-7.9776,1.539,1.4708;2.5625,-1.0204,-.7832;-7.6835,3.4936,.8302;-8.9691,3.2428,1.9522;-.55,.4282,1.2079;1.4505,-.7416,1.9343;-2.2844,1.5076,-.5443;-2.0588,1.211,-2.264;-4.0621,-1.8086,-1.8941;-3.8401,-.2818,-2.7756;4.5893,-.4544,-1.0987;-5.2429,1.3567,-2.3839;-4.6444,-1.603,.4557;5.3906,1.1546,-2.5049;5.3229,1.9907,1.703;-7.0392,2.4328,-1.0556;-6.4831,-.6262,1.9326;6.2338,3.4343,-2.9556;6.1652,4.2833,1.2603;6.6243,5.0147,-1.0718; cefsulonid opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 2 2 2 2 3 4 5 6 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 18 18 19 19 20 20 21 21 22 23 23 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 33 33 34 34 35 15 20 7 8 9 23 17 22 24 24 36 15 17 18 16 22 37 21 26 27 36 38 39 16 40 17 41 19 24 20 21 42 43 44 45 23 25 46 28 29 30 47 31 48 33 49 34 50 32 51 32 52 36 35 53 35 54 55 1.8235 1.8479 1.4915 1.488 1.4902 1.8719 1.207 1.2282 1.2456 1.2627 1.2288 1.4665 1.3973 1.3955 1.4333 1.3709 1.0099 1.5128 1.3492 1.3559 1.3513 1.0084 1.0105 1.5598 1.0929 1.5531 1.0916 1.3592 1.546 1.5178 1.5055 1.0963 1.0945 1.0882 1.0914 1.5253 1.5112 1.0925 1.4025 1.4034 1.3849 1.0822 1.3824 1.0929 1.3957 1.0867 1.3952 1.0824 1.3983 1.0828 1.3987 1.0825 1.5148 1.3961 1.0861 1.3972 1.0864 1.0861 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 15 7 7 7 8 8 9 15 15 17 16 16 22 21 21 26 36 36 38 1 1 1 11 11 16 12 12 12 15 15 17 3 3 11 11 11 19 18 18 20 1 1 1 19 19 42 13 13 13 19 19 44 4 4 12 2 2 2 22 22 25 5 5 6 23 23 28 13 13 30 13 13 31 25 25 33 25 25 34 26 26 32 27 27 32 30 30 31 28 28 35 29 29 35 33 33 34 10 10 14 1 2 2 2 2 2 2 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 20 8 9 23 9 23 23 17 18 18 22 37 37 26 27 27 38 39 39 11 16 40 16 40 40 15 17 41 17 41 41 11 16 16 19 24 24 20 21 21 19 42 43 42 43 43 19 44 45 44 45 45 12 23 23 22 25 46 25 46 46 6 18 18 28 29 29 30 47 47 31 48 48 33 49 49 34 50 50 32 51 51 32 52 52 31 36 36 35 53 53 35 54 54 34 55 55 14 32 32 92.0326 113.8199 113.8383 103.421 113.6566 107.5592 103.1703 94.9158 125.168 138.2865 121.6706 118.9722 119.3066 120.6734 117.9676 121.3583 122.7564 117.7294 117.3627 111.1045 119.6489 109.2216 88.4429 112.2119 114.6443 119.9974 116.2942 107.8748 85.3722 112.2303 113.9109 134.27 134.4791 91.2489 118.842 117.3068 123.7992 125.4169 119.5915 114.9898 114.9992 107.8829 104.7934 111.938 109.8306 106.8676 111.6214 105.5955 105.8272 111.9626 112.2175 109.2287 121.9106 123.6308 114.4585 109.3538 112.7459 101.8969 113.9414 109.4965 108.6959 128.9965 115.2596 115.7221 119.1871 122.0698 118.7311 120.674 116.8719 122.4539 119.8786 114.971 125.1377 120.8511 119.4959 119.6528 120.3798 119.0136 120.6049 119.3774 118.3232 122.2813 120.107 119.9826 119.9102 118.5834 123.7638 117.6059 120.0289 119.7368 120.2341 120.4723 119.5561 119.9714 119.5347 120.2254 120.2399 123.8981 119.7007 116.3927 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 20 20 20 15 15 15 7 7 7 8 8 8 9 9 9 17 17 17 18 18 18 15 15 18 18 15 15 17 17 22 22 22 37 37 37 16 16 37 37 26 26 26 27 27 27 21 21 27 27 21 21 26 26 38 38 39 39 1 1 1 11 11 11 40 40 40 12 12 15 15 41 41 11 11 24 24 11 11 19 19 18 18 18 21 21 21 18 18 18 20 20 20 4 4 4 12 12 12 2 2 22 22 46 46 23 23 29 29 23 23 28 28 13 13 47 47 13 13 48 48 25 25 49 49 25 25 50 50 26 26 51 51 27 27 52 52 30 30 31 31 28 28 53 53 29 29 54 54 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 23 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 15 15 15 20 20 20 23 23 23 23 23 23 23 23 23 15 15 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 22 22 22 22 21 21 21 21 21 21 26 26 26 26 27 27 27 27 36 36 36 36 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 24 24 24 24 20 20 20 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 25 25 25 25 25 25 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33 34 34 34 34 32 32 32 32 32 32 32 32 36 36 36 36 35 35 35 35 35 35 35 35 11 16 40 19 42 43 22 25 46 22 25 46 22 25 46 1 16 40 1 16 40 3 16 3 16 19 24 19 24 15 17 41 15 17 41 4 23 4 23 19 44 45 19 44 45 30 47 30 47 31 48 31 48 10 32 10 32 12 17 41 12 17 41 12 17 41 3 11 3 11 3 11 20 21 20 21 5 6 5 6 1 42 43 1 42 43 13 44 45 13 44 45 2 25 46 2 25 46 28 29 28 29 28 29 33 49 33 49 34 50 34 50 32 51 32 51 32 52 32 52 35 53 35 53 35 54 35 54 31 36 31 36 30 36 30 36 10 14 10 14 34 55 34 55 33 55 33 55 58.5722 159.3019 -65.74 -48.5869 77.1176 -169.2695 47.3891 175.2422 -68.4283 -73.3415 54.5116 170.8411 166.2422 -65.9047 50.4248 120.2088 -1.1204 -117.1907 -47.5153 -168.8445 75.0852 -179.3459 1.1251 -14.4877 165.9833 8.8573 -173.6633 -152.5791 24.9004 114.5016 -145.0513 -15.6777 -68.103 32.3441 161.7177 -2.3446 177.7597 -179.7315 0.3728 110.8068 -127.3013 -11.5461 -68.8981 52.9938 168.7491 -178.7564 1.3887 0.9383 -178.9166 179.6227 -1.6091 -0.08 178.6881 167.2455 -13.8179 4.3742 -176.6893 5.2956 -112.5078 133.5252 118.811 1.0075 -112.9594 -127.3857 114.8109 0.8439 58.1174 -122.3553 179.4153 -1.0573 -68.2936 111.2338 4.5763 -175.939 -172.7285 6.7562 -62.9645 118.578 114.3785 -64.079 22.9024 -100.6756 140.7838 -156.6033 79.8187 -38.7218 104.3835 -13.7586 -137.0093 -76.0798 165.7781 42.5273 68.5833 -58.5978 179.4472 -111.523 121.2958 -0.6592 104.5063 -74.2195 -130.0907 51.1835 -7.6951 173.5791 -179.0986 1.0383 -0.33 179.807 179.2706 -1.1975 0.5391 -179.929 -0.4863 -178.9754 179.3604 0.8713 -1.2143 178.6413 -179.8487 0.0068 0.0163 -179.847 179.8792 0.0158 -0.4391 179.7212 -179.9635 0.1968 -0.7805 -178.2274 177.6463 0.1994 1.6228 179.2278 -178.2328 -0.6279 153.7228 -25.261 -23.7473 157.2689 0.0928 -179.8719 179.9555 -0.0092 0.1179 -179.9174 179.9569 -0.0784 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00113 0.00227 0.00307 0.00338 0.00354 0.00389 0.00533 0.00550 0.00620 0.00624 0.00789 0.00804 0.01003 0.01270 0.01490 0.01547 0.01572 0.01685 0.01702 0.01738 0.01774 0.01827 0.02031 0.02152 0.02188 0.02286 0.02354 0.02410 0.02492 0.02503 0.02664 0.02697 0.02763 0.02800 0.02854 0.02934 0.03164 0.03657 0.03888 0.04320 0.04382 0.04594 0.04925 0.05022 0.05085 0.05214 0.05370 0.05532 0.05686 0.06397 0.06705 0.07277 0.08047 0.08266 0.09288 0.09407 0.10837 0.10877 0.10906 0.11029 0.11414 0.11443 0.11729 0.11971 0.12132 0.12338 0.12478 0.12847 0.12921 0.13283 0.13674 0.13807 0.14265 0.14641 0.15486 0.15761 0.16432 0.16653 0.17604 0.17711 0.17817 0.18596 0.18831 0.19034 0.19056 0.19188 0.19229 0.19299 0.19389 0.20302 0.20447 0.20500 0.20689 0.21430 0.21989 0.22237 0.22466 0.22834 0.22986 0.24146 0.24561 0.24706 0.25278 0.25995 0.26651 0.27011 0.28386 0.29417 0.30472 0.30815 0.31000 0.31342 0.33038 0.33389 0.33760 0.34022 0.34100 0.34326 0.34377 0.34501 0.34676 0.35356 0.35751 0.35767 0.35930 0.35989 0.36164 0.37037 0.37370 0.37408 0.37414 0.38126 0.40043 0.41698 0.42241 0.43431 0.43843 0.44614 0.46107 0.46276 0.46850 0.47120 0.47175 0.47325 0.48281 0.48579 0.48774 0.49955 0.50927 0.51197 0.51424 0.53724 0.55096 0.58688 0.68760 0.77720 0.81239 0.81431 0.86941 Angle between quadratic step and forces= 68.33 degrees. 1 2 0.00001009 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 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 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 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 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 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 3.44596 3.49202 2.81846 2.81192 2.81614 3.53746 2.28093 2.32094 2.35386 2.38618 2.32205 2.77125 2.64045 2.63707 2.70848 2.59059 1.90837 2.85881 2.54956 2.56221 2.55352 1.90558 1.90949 2.94751 2.06524 2.93495 2.06279 2.56857 2.92149 2.86831 2.84502 2.07162 2.06840 2.05631 2.06240 2.88231 2.85581 2.06454 2.65030 2.65204 2.61702 2.04506 2.61229 2.06519 2.63749 2.05359 2.63663 2.04537 2.64243 2.04628 2.64313 2.04568 2.86251 2.63826 2.05248 2.64036 2.05294 2.05243 1.60627 1.98653 1.98685 1.80504 1.98368 1.87726 1.80066 1.65659 2.18459 2.41355 2.12355 2.07646 2.08229 2.10615 2.05892 2.11810 2.14250 2.05477 2.04837 1.93914 2.08827 1.90628 1.54362 1.95847 2.00092 2.09435 2.02972 1.88277 1.49003 1.95879 1.98812 2.34345 2.34710 1.59259 2.07418 2.04739 2.16070 2.18894 2.08727 2.00695 2.00711 1.88291 1.82899 1.95369 1.91691 1.86519 1.94816 1.84299 1.84703 1.95412 1.95856 1.90640 2.12774 2.15776 1.99768 1.90858 1.96779 1.77844 1.98865 1.91107 1.89710 2.25141 2.01166 2.01973 2.08021 2.13052 2.07225 2.10616 2.03980 2.13722 2.09228 2.00662 2.18406 2.10925 2.08560 2.08834 2.10102 2.07718 2.10495 2.08353 2.06513 2.13421 2.09626 2.09409 2.09283 2.06967 2.16009 2.05261 2.09490 2.08980 2.09848 2.10264 2.08665 2.09390 2.08627 2.09833 2.09858 2.16243 2.08917 2.03144 1.02228 2.78034 -1.14738 -0.84800 1.34596 -2.95431 0.82710 3.05855 -1.19430 -1.28005 0.95141 2.98174 2.90147 -1.15025 0.88008 2.09804 -0.01955 -2.04536 -0.82930 -2.94689 1.31048 -3.13018 0.01964 -0.25286 2.89696 0.15459 -3.03100 -2.66301 0.43459 1.99843 -2.53162 -0.27363 -1.18862 0.56451 2.82251 -0.04092 3.10249 -3.13691 0.00651 1.93394 -2.22183 -0.20152 -1.20250 0.92492 2.94523 -3.11989 0.02424 0.01638 -3.12268 3.13501 -0.02808 -0.00140 3.11870 2.91899 -0.24117 0.07634 -3.08381 0.09243 -1.96363 2.33045 2.07364 0.01759 -1.97151 -2.22330 2.00383 0.01473 1.01434 -2.13550 3.13139 -0.01845 -1.19195 1.94140 0.07987 -3.07072 -3.01468 0.11792 -1.09894 2.06958 1.99628 -1.11839 0.39972 -1.75712 2.45714 -2.73324 1.39310 -0.67582 1.82184 -0.24013 -2.39126 -1.32784 2.89337 0.74224 1.19700 -1.02272 3.13194 -1.94644 2.11701 -0.01150 1.82398 -1.29537 -2.27051 0.89332 -0.13430 3.02953 -3.12586 0.01812 -0.00576 3.13822 3.12886 -0.02090 0.00941 -3.14035 -0.00849 -3.12371 3.13043 0.01521 -0.02119 3.11788 -3.13895 0.00012 0.00029 -3.13892 3.13948 0.00028 -0.00766 3.13673 -3.14096 0.00343 -0.01362 -3.11065 3.10051 0.00348 0.02832 3.12811 -3.11075 -0.01096 2.68297 -0.44089 -0.41447 2.74486 0.00162 -3.13936 3.14082 -0.00016 0.00206 -3.14015 3.14084 -0.00137 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -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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-1.94644 2.11701 -0.01150 1.82399 -1.29537 -2.27050 0.89333 -0.13430 3.02953 -3.12586 0.01812 -0.00576 3.13822 3.12886 -0.02090 0.00941 -3.14035 -0.00849 -3.12371 3.13043 0.01521 -0.02119 3.11788 -3.13895 0.00012 0.00029 -3.13892 3.13948 0.00028 -0.00766 3.13673 -3.14096 0.00343 -0.01362 -3.11065 3.10051 0.00348 0.02832 3.12811 -3.11075 -0.01096 2.68297 -0.44089 -0.41447 2.74486 0.00162 -3.13936 3.14082 -0.00016 0.00206 -3.14015 3.14084 -0.00137 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000050 0.000010 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -3.237682e-12 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 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 2 2 2 2 3 4 5 6 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 18 18 19 19 20 20 21 21 22 23 23 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 33 33 34 34 35 15 20 7 8 9 23 17 22 24 24 36 15 17 18 16 22 37 21 26 27 36 38 39 16 40 17 41 19 24 20 21 42 43 44 45 23 25 46 28 29 30 47 31 48 33 49 34 50 32 51 32 52 36 35 53 35 54 55 1.8235 1.8479 1.4915 1.488 1.4902 1.8719 1.207 1.2282 1.2456 1.2627 1.2288 1.4665 1.3973 1.3955 1.4333 1.3709 1.0099 1.5128 1.3492 1.3559 1.3513 1.0084 1.0105 1.5598 1.0929 1.5531 1.0916 1.3592 1.546 1.5178 1.5055 1.0963 1.0945 1.0882 1.0914 1.5253 1.5112 1.0925 1.4025 1.4034 1.3849 1.0822 1.3824 1.0929 1.3957 1.0867 1.3952 1.0824 1.3983 1.0828 1.3987 1.0825 1.5148 1.3961 1.0861 1.3972 1.0864 1.0861 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 15 7 7 7 8 8 9 15 15 17 16 16 22 21 21 26 36 36 38 1 1 1 11 11 16 12 12 12 15 15 17 3 3 11 11 11 19 18 18 20 1 1 1 19 19 42 13 13 13 19 19 44 4 4 12 2 2 2 22 22 25 5 5 6 23 23 28 13 13 30 13 13 31 25 25 33 25 25 34 26 26 32 27 27 32 30 30 31 28 28 35 29 29 35 33 33 34 10 10 14 1 2 2 2 2 2 2 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 20 8 9 23 9 23 23 17 18 18 22 37 37 26 27 27 38 39 39 11 16 40 16 40 40 15 17 41 17 41 41 11 16 16 19 24 24 20 21 21 19 42 43 42 43 43 19 44 45 44 45 45 12 23 23 22 25 46 25 46 46 6 18 18 28 29 29 30 47 47 31 48 48 33 49 49 34 50 50 32 51 51 32 52 52 31 36 36 35 53 53 35 54 54 34 55 55 14 32 32 92.0326 113.8199 113.8383 103.421 113.6566 107.5592 103.1703 94.9158 125.168 138.2865 121.6706 118.9722 119.3066 120.6734 117.9676 121.3583 122.7564 117.7294 117.3627 111.1045 119.6489 109.2216 88.4429 112.2119 114.6443 119.9974 116.2942 107.8748 85.3722 112.2303 113.9109 134.27 134.4791 91.2489 118.842 117.3068 123.7992 125.4169 119.5915 114.9898 114.9992 107.8829 104.7934 111.938 109.8306 106.8676 111.6214 105.5955 105.8272 111.9626 112.2175 109.2287 121.9106 123.6308 114.4585 109.3538 112.7459 101.8969 113.9414 109.4965 108.6959 128.9965 115.2596 115.7221 119.1871 122.0698 118.7311 120.674 116.8719 122.4539 119.8786 114.971 125.1377 120.8511 119.4959 119.6528 120.3798 119.0136 120.6049 119.3774 118.3232 122.2813 120.107 119.9826 119.9102 118.5834 123.7638 117.6059 120.0289 119.7368 120.2341 120.4723 119.5561 119.9714 119.5347 120.2254 120.2399 123.8981 119.7007 116.3927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 20 20 20 15 15 15 7 7 7 8 8 8 9 9 9 17 17 17 18 18 18 15 15 18 18 15 15 17 17 22 22 22 37 37 37 16 16 37 37 26 26 26 27 27 27 21 21 27 27 21 21 26 26 38 38 39 39 1 1 1 11 11 11 40 40 40 12 12 15 15 41 41 11 11 24 24 11 11 19 19 18 18 18 21 21 21 18 18 18 20 20 20 4 4 4 12 12 12 2 2 22 22 46 46 23 23 29 29 23 23 28 28 13 13 47 47 13 13 48 48 25 25 49 49 25 25 50 50 26 26 51 51 27 27 52 52 30 30 31 31 28 28 53 53 29 29 54 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 23 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 15 15 15 20 20 20 23 23 23 23 23 23 23 23 23 15 15 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 22 22 22 22 21 21 21 21 21 21 26 26 26 26 27 27 27 27 36 36 36 36 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 24 24 24 24 20 20 20 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 25 25 25 25 25 25 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33 34 34 34 34 32 32 32 32 32 32 32 32 36 36 36 36 35 35 35 35 35 35 35 11 16 40 19 42 43 22 25 46 22 25 46 22 25 46 1 16 40 1 16 40 3 16 3 16 19 24 19 24 15 17 41 15 17 41 4 23 4 23 19 44 45 19 44 45 30 47 30 47 31 48 31 48 10 32 10 32 12 17 41 12 17 41 12 17 41 3 11 3 11 3 11 20 21 20 21 5 6 5 6 1 42 43 1 42 43 13 44 45 13 44 45 2 25 46 2 25 46 28 29 28 29 28 29 33 49 33 49 34 50 34 50 32 51 32 51 32 52 32 52 35 53 35 53 35 54 35 54 31 36 31 36 30 36 30 36 10 14 10 14 34 55 34 55 33 55 33 58.5722 159.3019 -65.74 -48.5869 77.1176 -169.2695 47.3891 175.2422 -68.4283 -73.3415 54.5116 170.8411 166.2422 -65.9047 50.4248 120.2088 -1.1204 -117.1907 -47.5153 -168.8445 75.0852 -179.3459 1.1251 -14.4877 165.9833 8.8573 -173.6633 -152.5791 24.9004 114.5016 -145.0513 -15.6777 -68.103 32.3441 161.7177 -2.3446 177.7597 -179.7315 0.3728 110.8068 -127.3013 -11.5461 -68.8981 52.9938 168.7491 -178.7564 1.3887 0.9383 -178.9166 179.6227 -1.6091 -0.08 178.6881 167.2455 -13.8179 4.3742 -176.6893 5.2956 -112.5078 133.5252 118.811 1.0075 -112.9594 -127.3857 114.8109 0.8439 58.1174 -122.3553 179.4153 -1.0573 -68.2936 111.2338 4.5763 -175.939 -172.7285 6.7562 -62.9645 118.578 114.3785 -64.079 22.9024 -100.6756 140.7838 -156.6033 79.8187 -38.7218 104.3835 -13.7586 -137.0093 -76.0798 165.7781 42.5273 68.5833 -58.5978 179.4472 -111.523 121.2958 -0.6592 104.5063 -74.2195 -130.0907 51.1835 -7.6951 173.5791 -179.0986 1.0383 -0.33 179.807 179.2706 -1.1975 0.5391 -179.929 -0.4863 -178.9754 179.3604 0.8713 -1.2143 178.6413 -179.8487 0.0068 0.0163 -179.847 179.8792 0.0158 -0.4391 179.7212 -179.9635 0.1968 -0.7805 -178.2274 177.6463 0.1994 1.6228 179.2278 -178.2328 -0.6279 153.7228 -25.261 -23.7473 157.2689 0.0928 -179.8719 179.9555 -0.0092 0.1179 -179.9174 179.9569 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 55 55 55 1.00e+00 60 F 0.1949334 0.0370913 0.0338517 1 -2467.10847035 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 6.97D-14 1.00D-09 XBig12= 3.59D+02 6.58D+00. AX will form 96 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 6.97D-14 1.00D-09 XBig12= 6.77D+01 1.43D+00. 165 vectors produced by pass 2 Test12= 6.97D-14 1.00D-09 XBig12= 8.54D-01 1.05D-01. 165 vectors produced by pass 3 Test12= 6.97D-14 1.00D-09 XBig12= 5.86D-03 7.35D-03. 165 vectors produced by pass 4 Test12= 6.97D-14 1.00D-09 XBig12= 1.22D-05 2.63D-04. 150 vectors produced by pass 5 Test12= 6.97D-14 1.00D-09 XBig12= 1.75D-08 8.07D-06. 50 vectors produced by pass 6 Test12= 6.97D-14 1.00D-09 XBig12= 2.06D-11 2.40D-07. 4 vectors produced by pass 7 Test12= 6.97D-14 1.00D-09 XBig12= 2.07D-14 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 1029 with 168 vectors. Isotropic polarizability for W= 0.000000 409.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT36336.900S 2018-04-16T13:44:45.000 -19.10106 -19.10025 -19.10006 -19.08533 -19.08080 -14.46518 -14.39146 -14.37791 -14.37583 -10.31952 -10.31034 -10.30352 -10.28664 -10.27284 -10.27200 -10.26473 -10.26025 -10.25684 -10.25140 -10.24692 -10.24110 -10.23988 -10.23159 -10.21652 -10.21095 -10.20246 -10.19004 -10.18917 -10.18867 -10.18797 -10.18458 -8.09985 -7.94785 -6.06439 -6.06435 -6.06407 -5.91257 -5.90992 -5.90231 -1.08176 -1.06260 -1.05635 -1.04610 -1.04438 -1.01798 -0.99112 -0.94719 -0.94652 -0.93497 -0.93026 -0.92640 -0.87444 -0.85633 -0.83866 -0.82190 -0.80769 -0.78852 -0.77057 -0.74198 -0.72473 -0.70727 -0.69876 -0.69143 -0.67874 -0.63737 -0.61963 -0.61040 -0.60389 -0.60343 -0.59388 -0.57915 -0.56374 -0.55580 -0.55308 -0.53892 -0.52439 -0.51360 -0.51087 -0.50590 -0.49755 -0.49450 -0.48831 -0.48372 -0.47925 -0.47186 -0.46629 -0.45728 -0.45242 -0.44854 -0.44191 -0.43942 -0.43828 -0.43233 -0.43031 -0.42864 -0.42161 -0.42004 -0.41764 -0.41163 -0.40830 -0.40795 -0.40136 -0.39772 -0.39590 -0.39325 -0.38784 -0.37956 -0.36565 -0.36238 -0.34983 -0.34567 -0.33911 -0.33029 -0.31383 -0.31152 -0.31033 -0.31004 -0.29140 -0.29073 -0.28237 -0.27931 -0.27721 -0.27293 -0.26360 -0.25905 -0.24885 -0.24831 -0.24528 -0.23962 -0.23594 -0.23239 -0.22528 -0.21541 -0.10243 -0.05576 -0.03253 -0.01535 -0.00030 0.01100 0.01544 0.02068 0.03365 0.05898 0.06578 0.07360 0.08120 0.08686 0.10094 0.10248 0.10563 0.10840 0.12187 0.12630 0.12704 0.13076 0.13853 0.13984 0.14685 0.14871 0.15083 0.15692 0.15947 0.16098 0.16791 0.17369 0.17879 0.18368 0.18955 0.19197 0.19585 0.20241 0.20943 0.21532 0.22498 0.22889 0.23893 0.24197 0.24964 0.25226 0.25862 0.26452 0.27024 0.27901 0.29614 0.29843 0.30617 0.31815 0.32843 0.32968 0.33283 0.33876 0.34211 0.34685 0.34941 0.35998 0.37094 0.37706 0.38118 0.39017 0.39840 0.40634 0.41267 0.41624 0.43441 0.44002 0.44419 0.44917 0.45953 0.46459 0.47044 0.47934 0.49915 0.50492 0.50826 0.51261 0.51852 0.52585 0.52778 0.53784 0.54091 0.54454 0.54838 0.55061 0.55362 0.55601 0.55774 0.56057 0.56431 0.57146 0.57200 0.58539 0.58882 0.59255 0.59679 0.59897 0.60361 0.60785 0.61258 0.61374 0.61551 0.62445 0.62868 0.63654 0.64072 0.64507 0.65438 0.65715 0.65856 0.65993 0.67219 0.68361 0.68670 0.68759 0.69618 0.71090 0.71842 0.71943 0.72408 0.72921 0.73238 0.74533 0.75724 0.75786 0.75979 0.76706 0.77143 0.78122 0.78191 0.78944 0.79488 0.80551 0.80872 0.81900 0.82119 0.82263 0.82410 0.82828 0.83020 0.83593 0.83942 0.84194 0.84535 0.85225 0.85568 0.86468 0.86550 0.87635 0.87713 0.88095 0.88138 0.89301 0.90430 0.90708 0.91229 0.91468 0.91666 0.92759 0.92940 0.92996 0.94241 0.94728 0.95475 0.96164 0.96504 0.96685 0.97404 0.98265 0.98383 0.99027 0.99679 1.00217 1.00364 1.00896 1.01852 1.02423 1.03321 1.03396 1.04111 1.04314 1.05289 1.05868 1.06093 1.06825 1.07148 1.08020 1.09909 1.10070 1.11168 1.11756 1.11915 1.12601 1.12816 1.13612 1.14022 1.15439 1.16021 1.16720 1.17082 1.17888 1.18666 1.19238 1.20689 1.20795 1.22620 1.22706 1.23817 1.24983 1.26014 1.26429 1.27278 1.28628 1.29085 1.30723 1.30924 1.31448 1.32506 1.33356 1.34448 1.34688 1.35192 1.36286 1.36746 1.38142 1.38353 1.39527 1.39742 1.40666 1.41531 1.42189 1.42439 1.42891 1.44234 1.45256 1.46109 1.46241 1.47542 1.49040 1.49923 1.50210 1.51076 1.51976 1.53032 1.54582 1.55938 1.58096 1.59845 1.60128 1.62405 1.63284 1.64663 1.64867 1.66764 1.67226 1.70631 1.71627 1.72485 1.72737 1.73384 1.73893 1.74944 1.76065 1.76167 1.77033 1.77623 1.78000 1.78660 1.78839 1.79284 1.80483 1.81015 1.81244 1.81469 1.82051 1.82853 1.83700 1.84222 1.84703 1.85001 1.85398 1.85699 1.86009 1.86634 1.86863 1.87238 1.87947 1.88436 1.88824 1.89084 1.89230 1.90075 1.90767 1.91490 1.91918 1.92240 1.92573 1.93296 1.93788 1.94159 1.94782 1.96188 1.96471 1.97227 1.97350 1.97711 1.98084 1.99422 1.99817 2.00419 2.00486 2.00768 2.01710 2.02088 2.02269 2.02848 2.03515 2.04378 2.05063 2.06004 2.06361 2.07257 2.07308 2.08037 2.09195 2.09664 2.10835 2.11887 2.12353 2.13883 2.15409 2.15640 2.17119 2.18350 2.19886 2.20879 2.21490 2.22287 2.23129 2.23710 2.24458 2.25116 2.25942 2.27178 2.27388 2.28516 2.28839 2.29593 2.29840 2.30356 2.30631 2.32844 2.33647 2.33946 2.34949 2.35697 2.36612 2.37335 2.37892 2.38356 2.39205 2.40025 2.41191 2.42057 2.42625 2.42949 2.43306 2.44153 2.44759 2.45426 2.46314 2.46850 2.47976 2.48402 2.49010 2.50051 2.51153 2.51704 2.51917 2.52903 2.53354 2.54264 2.54999 2.55787 2.55896 2.57218 2.57547 2.58337 2.59931 2.60486 2.60823 2.62048 2.62199 2.63046 2.63624 2.63818 2.65381 2.66168 2.67015 2.67458 2.68120 2.68704 2.69459 2.70870 2.71781 2.72027 2.73271 2.74350 2.74881 2.75623 2.75695 2.78108 2.79040 2.79327 2.80571 2.81977 2.82866 2.84380 2.84583 2.85172 2.85630 2.88421 2.88900 2.89693 2.91006 2.92815 2.94177 2.96361 2.98414 3.00729 3.01790 3.02788 3.03336 3.03960 3.05611 3.06810 3.08099 3.11429 3.13659 3.14330 3.19825 3.20675 3.20965 3.24126 3.24990 3.26142 3.27569 3.29770 3.31028 3.31413 3.34665 3.34889 3.37832 3.38894 3.43930 3.44171 3.45672 3.47259 3.49743 3.51802 3.53944 3.57994 3.81712 3.88290 3.89930 3.91292 3.92942 3.97110 3.98607 3.98981 4.04051 4.08589 4.08784 4.10486 4.12876 4.13771 4.14093 4.15652 4.16454 4.17891 4.21244 4.25904 4.26548 4.30329 4.33082 4.34543 4.37906 4.41827 4.44496 4.46323 4.47539 4.50423 4.52211 4.57357 4.61090 4.64410 4.70102 4.78995 4.85036 4.93883 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 47 48 49 50 51 52 53 54 55 S S O O O O O O O O N N N N C C C C 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 0.089047 1.103924 -0.487242 -0.546902 -0.598028 -0.608252 -0.641407 -0.621585 -0.634496 -0.533168 -0.510279 -0.516327 -0.411113 -0.605497 -0.062562 -0.057652 0.579688 0.263172 0.028824 -0.402311 -0.150328 0.631036 -0.453337 0.482863 0.111093 0.182024 0.184078 -0.129301 -0.098251 -0.145652 -0.141663 0.102732 -0.104058 -0.111121 -0.098632 0.565140 0.300253 0.311164 0.311327 0.174165 0.173649 0.171394 0.162411 0.179697 0.160852 0.150225 0.200179 0.206113 0.099922 0.109731 0.168740 0.164497 0.101155 0.099883 0.100183 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S S O O O O O O O O N N N N C C C C C C C C C C C C C C C C C C C C C C 0.089047 1.103924 -0.487242 -0.546902 -0.598028 -0.608252 -0.641407 -0.621585 -0.634496 -0.533168 -0.510279 -0.216075 -0.411113 0.016994 0.111603 0.115997 0.579688 0.263172 0.028824 -0.068505 0.190220 0.631036 -0.303111 0.482863 0.111093 0.382203 0.390192 -0.029379 0.011480 0.023087 0.022834 0.102732 -0.002903 -0.011238 0.001552 0.565140 -1.00000 430.256 -28.111 436.692 -18.230 -34.234 362.044 455.385 -32.300 529.613 -26.341 -44.956 474.054 -0.0012 0.0011 0.0017 2.0085 3.7921 5.4286 13.6384 16.5676 19.8585 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.4545 15.7631 18.9353 29.6039 31.7416 42.2425 44.4880 49.2845 56.4689 66.0476 73.3663 80.5146 82.9095 93.6484 106.2341 129.3141 136.6099 139.4080 156.5856 167.5272 182.1128 214.0285 220.9298 233.0808 255.6026 260.8469 265.7251 273.4151 280.5933 287.6896 308.9363 335.3637 342.1557 364.3009 386.8624 389.1832 419.5356 419.8328 426.0770 432.4202 447.1642 452.6975 491.3064 497.7027 500.3014 508.0782 519.1819 554.6063 568.8082 584.4285 589.7350 616.5775 627.0488 632.4030 661.6278 674.9465 679.1233 704.4828 710.2904 711.1797 720.6724 741.7231 753.0822 756.4099 772.5337 781.7466 802.3739 806.7085 819.3275 824.8809 831.9480 860.0050 876.4926 879.2776 902.1214 905.7428 923.8042 933.5633 960.1925 973.4090 979.1270 994.3628 998.4829 1003.3066 1012.6373 1017.0386 1026.5246 1057.1327 1064.5577 1070.4932 1073.9211 1099.7449 1107.5567 1131.1136 1132.2189 1155.4244 1161.5958 1170.0150 1179.1613 1181.6326 1185.1213 1191.9531 1205.6097 1207.0046 1212.6593 1222.7142 1225.3663 1249.9040 1254.1030 1257.2839 1277.8468 1306.3782 1312.0976 1326.6521 1347.7975 1353.9363 1360.4672 1367.6611 1379.7267 1382.6883 1394.1077 1395.1757 1409.2443 1469.6535 1479.4365 1494.7916 1509.9061 1534.7005 1540.3234 1556.8610 1612.3627 1629.2929 1634.9126 1649.0724 1654.7705 1693.5931 1722.6543 1745.8453 1759.8229 1849.4861 3047.4387 3092.9979 3095.8926 3100.8832 3103.3747 3105.4366 3131.0938 3177.9631 3179.5379 3184.1454 3193.5520 3205.4773 3238.8809 3242.2398 3250.3083 3258.9463 3597.0157 3638.9673 3725.7069 8.0499 7.2817 8.9246 8.2125 8.5599 6.0556 5.2112 7.4107 10.0834 14.3625 8.1122 6.8897 4.5390 8.1161 8.6252 9.6642 7.1641 5.9840 8.0738 5.6049 6.5458 7.0735 6.2862 6.0145 6.3010 7.4372 7.9270 8.2318 10.4217 10.9541 6.8766 7.5385 3.5927 1.4064 3.1966 5.5470 2.9468 2.9762 3.2720 2.1886 2.5556 2.8253 4.3721 6.5878 13.3411 10.9146 4.1244 4.4852 2.5194 1.9104 4.2335 4.2876 6.8462 6.4700 7.4987 6.6318 6.2594 4.6598 4.5437 2.0521 4.0838 4.0432 4.7413 2.9334 5.3107 5.0679 5.8923 6.2105 5.9265 4.7199 5.3093 1.2520 3.7527 1.5296 1.9677 2.9350 1.4397 1.5510 3.2119 3.1690 1.3879 8.7695 1.3540 1.2869 4.7769 4.8917 4.5801 2.1871 4.1630 2.8305 1.3046 1.7808 1.5957 3.5517 6.7558 1.9448 1.7729 2.2487 1.8563 1.1111 2.1990 16.1334 1.3299 1.6808 1.3891 2.0629 1.9923 2.3812 1.2840 1.5613 1.4901 1.2655 2.2118 1.8924 2.1750 1.9516 2.3901 2.1900 2.1285 2.0069 3.6027 1.6022 2.9092 1.1102 1.1681 2.1875 1.9157 2.1433 1.8711 2.0559 7.0080 1.2759 5.5606 7.5169 5.6209 4.9468 10.9067 8.8832 9.0786 12.8960 1.0627 1.1046 1.0875 1.0996 1.0852 1.0645 1.0843 1.0857 1.1052 1.0884 1.0930 1.0978 1.0917 1.0921 1.0929 1.0965 1.0470 1.0788 1.1048 0.0009 0.0011 0.0019 0.0042 0.0051 0.0064 0.0061 0.0106 0.0189 0.0369 0.0257 0.0263 0.0184 0.0419 0.0574 0.0952 0.0788 0.0685 0.1166 0.0927 0.1279 0.1909 0.1808 0.1925 0.2425 0.2981 0.3298 0.3626 0.4834 0.5342 0.3867 0.4995 0.2478 0.1100 0.2819 0.4950 0.3056 0.3091 0.3500 0.2411 0.3011 0.3411 0.6218 0.9615 1.9675 1.6600 0.6550 0.8128 0.4803 0.3844 0.8675 0.9604 1.5860 1.5245 1.9340 1.7800 1.7009 1.3626 1.3506 0.6115 1.2497 1.3106 1.5843 0.9889 1.8674 1.8248 2.2350 2.3813 2.3440 1.8922 2.1651 0.5456 1.6986 0.6967 0.9435 1.4186 0.7239 0.7964 1.7447 1.7692 0.7839 5.1088 0.7953 0.7632 2.8860 2.9811 2.8435 1.4400 2.7797 1.9111 0.8865 1.2689 1.1533 2.6773 5.1026 1.5297 1.4094 1.8137 1.5207 0.9141 1.8197 13.5050 1.1389 1.4427 1.2036 1.8171 1.7625 2.1918 1.1899 1.4542 1.4336 1.2725 2.2435 1.9623 2.3278 2.1078 2.6064 2.4136 2.3873 2.2606 4.1254 1.8374 3.4041 1.4128 1.5063 2.8798 2.5732 2.9743 2.6155 2.9359 10.7342 1.9956 8.7571 12.0439 9.0685 8.3597 19.0695 15.9526 16.5656 25.9900 5.8147 6.2261 6.1411 6.2298 6.1576 6.0483 6.2631 6.4605 6.5826 6.5019 6.5679 6.6458 6.7475 6.7641 6.8028 6.8617 7.9816 8.4171 9.0356 2.0215 1.9385 1.8800 0.5895 12.9124 6.3695 3.8308 0.1801 6.0083 0.4893 4.2235 0.4066 3.9884 15.2136 2.8497 3.1611 7.9911 22.9578 18.5337 36.4251 3.5117 9.2176 2.8566 1.2274 3.1359 0.8633 2.6892 7.3103 1.6744 8.9137 20.6277 28.1755 59.2076 248.0101 10.9453 6.4888 0.1729 3.2281 47.3984 54.7642 51.7160 24.6251 4.0714 37.7009 26.1128 24.0488 6.0917 94.8479 14.5340 8.1793 20.8169 5.4671 124.5323 18.3924 23.6426 7.1710 56.9539 41.4649 6.0935 41.5756 61.0383 20.3693 46.0761 6.3884 23.9350 54.1778 1.6462 14.3316 10.5430 29.6755 21.1328 0.6877 17.1937 14.1013 9.7539 17.9821 20.5469 3.7800 24.4153 37.9576 0.6591 280.9660 3.8347 11.0757 4.4452 26.5150 41.0404 15.6955 138.9325 23.8521 6.4477 11.9954 6.8872 49.0299 157.8206 56.1131 28.0924 26.3065 53.1094 7.8463 223.1340 416.0025 6.4658 35.2409 55.1056 179.2879 61.5868 66.1217 32.8431 38.6360 9.2228 45.7225 34.6770 13.8329 513.4214 9.0791 43.7382 232.2969 114.4510 123.6963 397.2996 52.8018 216.7937 8.5101 28.6465 9.4525 70.4047 140.7387 440.5384 34.1305 64.0428 226.6265 1.8764 207.0615 5.6640 2.7024 704.0064 378.9326 474.9148 1194.4826 36.0593 366.5962 26.8168 6.0281 16.8879 41.1781 19.3245 6.9030 1.8170 4.8417 52.8363 36.0112 0.1845 1.5029 3.4214 1.5105 115.2032 65.5816 89.3925 -0.01 -0.11 -0.09 -0.02 0.05 0.00 0.02 -0.07 -0.07 -0.07 -0.01 -0.01 -0.07 -0.11 0.03 -0.03 -0.05 0.05 -0.00 0.03 -0.02 -0.04 0.04 0.02 -0.01 0.08 0.01 0.18 0.20 0.12 -0.01 -0.08 -0.06 -0.01 -0.04 -0.03 0.01 -0.05 -0.01 0.20 0.15 0.01 -0.02 -0.08 -0.07 -0.02 -0.06 -0.05 0.00 -0.07 -0.06 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