Gaussian 16 GINC-IRENE5667 PENASFRA tbu_quinoline_hydride AS64L-G16RevC.02 12-Feb-2024 Gaussian 16 7-Dec-2021 AS64L-G16RevC.02 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,nbo) optcyc=300 scfcyc=300 228.99959999999987 -1 1 AuxInfo=1/0/N:19,23,27,32,36,40,6,11,5,8,1,12,4,2,3,18,31,17,16/E:(1,2,3,4,5,6)(16,17)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.4,19.2/rA:44nC3C3C3C3C3C3HC3HHC3C3HHHN2B4CCHHHCHHHCHHHCCHHHCHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s8;s11;s8;s11;s12;s3s12;s2;s17;s18;s19;s19;s19;s18;s23;s23;s23;s18;s27;s27;s27;s17;s31;s32;s32;s32;s31;s36;s36;s36;s31;s40;s40;s40;s17;/rC:.3796,1.8597,-.2976;.2906,.5029,-.0408;1.5564,-.1389,.0241;2.8058,.5099,-.1599;2.802,1.8988,-.4195;1.5996,2.5499,-.4818;-.5346,2.4375,-.3634;3.9803,-.2654,-.0772;3.741,2.4205,-.5644;1.5756,3.6162,-.6787;3.9251,-1.6174,.1764;2.6775,-2.2131,.357;4.9401,.2207,-.2174;4.8192,-2.2215,.2407;2.5492,-3.267,.5654;1.5826,-1.4814,.2784;-1.1148,-.3281,.1536;-1.8256,-.5331,-1.3436;-.8807,-1.3735,-2.2234;.0875,-.8795,-2.3677;-.6944,-2.357,-1.776;-1.3099,-1.5422,-3.221;-3.1488,-1.3061,-1.2459;-3.927,-.7183,-.7509;-3.5248,-1.5649,-2.2463;-3.0256,-2.2379,-.6837;-2.1044,.7711,-2.1113;-2.6141,.5577,-3.0616;-2.7414,1.4567,-1.5462;-1.1795,1.3014,-2.3588;-1.9843,.2438,1.4617;-2.8939,-.8575,2.0379;-3.411,-.5022,2.9411;-3.6595,-1.1802,1.3304;-2.3095,-1.7414,2.3155;-1.0149,.6278,2.5956;-.3313,-.1991,2.8264;-.4034,1.4982,2.3394;-1.5619,.8693,3.5179;-2.8724,1.4648,1.1727;-3.6569,1.2301,.4473;-3.3701,1.8109,2.0901;-2.3019,2.3125,.78;-.832,-1.5012,.5084; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=tbu_quinoline_hydride.log nprocshared=128 mem=30GB chk=tbu_quinoline_hydride.chk # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regula 1/6=300,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,40=1,96=20/1,7 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,40=1,96=20/1,7 99/9=1/99 tbu_quinoline_hydride 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 1 1 1 2 2 3 3 4 4 5 5 6 8 8 11 11 12 12 17 17 17 18 18 18 19 19 19 23 23 23 27 27 27 31 31 31 32 32 32 36 36 36 40 40 40 2 6 7 3 17 4 16 5 8 6 9 10 11 13 12 14 15 16 18 31 44 19 23 27 20 21 22 24 25 26 28 29 30 32 36 40 33 34 35 37 38 39 41 42 43 1.3837 1.4138 1.0835 1.4207 1.6442 1.4199 1.3666 1.4129 1.4097 1.3688 1.0839 1.0846 1.3767 1.085 1.3942 1.081 1.0819 1.3192 1.6699 1.6716 1.2578 1.5406 1.5356 1.5388 1.0965 1.0965 1.0991 1.0937 1.0997 1.0952 1.0993 1.0932 1.0944 1.5402 1.5404 1.5372 1.0997 1.0913 1.0953 1.0974 1.0942 1.0991 1.0939 1.0997 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 11 8 8 12 11 11 15 3 2 2 2 18 18 31 17 17 17 19 19 23 18 18 18 20 20 21 18 18 18 24 24 25 18 18 18 28 28 29 17 17 17 32 32 36 31 31 31 33 33 34 31 31 31 37 37 38 31 31 31 41 41 42 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 32 32 32 32 32 32 36 36 36 36 36 36 40 40 40 40 40 40 6 7 7 3 17 17 4 16 16 5 8 8 6 9 9 5 10 10 11 13 13 12 14 14 15 16 16 12 18 31 44 31 44 44 19 23 27 23 27 27 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 32 36 40 36 40 40 33 34 35 34 35 35 37 38 39 38 39 39 41 42 43 42 43 43 123.9487 118.6776 117.3737 113.2114 124.9272 121.8552 124.8645 117.9971 117.1381 118.0755 118.3042 123.6201 118.578 119.6925 121.7294 121.3202 118.9866 119.693 121.1675 118.8811 119.9515 118.6424 121.7727 119.5846 123.1806 119.867 116.9523 124.8792 108.6547 111.3565 108.2129 121.4779 103.5412 102.4338 108.5365 111.8092 114.8622 106.8688 106.7683 107.5958 111.7769 111.134 111.2594 107.925 107.1297 107.4013 111.7972 110.8079 111.3512 107.1502 107.7615 107.7718 110.5377 112.2796 111.7385 107.3609 106.8857 107.7808 110.8119 109.5114 115.1562 105.933 107.2852 107.6958 110.7273 112.5299 110.898 107.338 107.6714 107.4616 111.0342 112.1887 111.0561 107.4857 107.4055 107.4469 111.6294 110.7679 112.4253 107.2282 107.5798 106.9409 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 2 2 7 7 1 1 17 17 1 1 1 3 3 3 2 2 16 16 2 4 3 3 8 8 3 3 5 5 4 4 9 9 4 4 13 13 8 8 14 14 11 15 2 2 2 31 31 31 44 44 44 2 2 2 18 18 18 44 44 44 17 17 17 23 23 23 27 27 27 17 17 17 19 19 19 27 27 27 17 17 17 19 19 19 23 23 23 17 17 17 36 36 36 40 40 40 17 17 17 32 32 32 40 40 40 17 17 17 32 32 32 36 36 36 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 11 11 11 11 12 12 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 2 2 2 2 6 6 6 6 3 3 3 3 17 17 17 17 17 17 4 4 4 4 16 16 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 12 12 12 12 16 16 18 18 18 18 18 18 18 18 18 31 31 31 31 31 31 31 31 31 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 32 32 32 32 32 32 32 32 32 36 36 36 36 36 36 36 36 36 40 40 40 40 40 40 40 40 40 3 17 3 17 5 10 5 10 4 16 4 16 18 31 44 18 31 44 5 8 5 8 12 12 6 9 6 9 11 13 11 13 1 10 1 10 12 14 12 14 15 16 15 16 3 3 19 23 27 19 23 27 19 23 27 32 36 40 32 36 40 32 36 40 20 21 22 20 21 22 20 21 22 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 33 34 35 33 34 35 33 34 35 37 38 39 37 38 39 37 38 39 41 42 43 41 42 43 41 42 43 0.1249 -178.9773 -179.8604 1.0374 0.2051 -179.9575 -179.8094 0.028 -0.4294 179.7606 178.7039 -1.1061 74.94 -61.4263 -173.2676 -104.0885 119.5452 7.7039 0.4003 -179.4478 -179.7882 0.3637 179.4232 -0.4016 -0.0392 -179.9864 179.8002 -0.147 -0.0538 179.9304 -179.8929 0.0913 -0.2449 179.9189 179.7012 -0.1351 -0.2477 179.9271 179.7682 -0.057 -179.6335 0.2336 0.1957 -179.9372 0.1007 179.976 62.2906 179.925 -57.0989 -166.6085 -48.9741 74.002 -52.5831 65.0513 -171.9726 -153.782 -37.2784 84.234 76.268 -167.2285 -45.7161 -38.3229 78.1806 -160.3069 -60.6875 59.9598 179.5923 178.5729 -60.7799 58.8527 63.6569 -175.6958 -56.0633 69.1561 -171.3902 -51.447 -172.2139 -52.7602 67.183 -57.8558 61.5979 -178.459 -177.302 -57.4447 63.7967 62.3292 -177.8135 -56.5722 -52.0959 67.7614 -170.9972 175.9612 -63.9108 56.4953 57.2696 177.3976 -62.1963 -57.5583 62.5697 -177.0242 -52.3695 67.9292 -171.8064 67.1793 -172.522 -52.2576 -178.2743 -57.9756 62.2888 63.4604 -177.1252 -57.5459 -60.4046 59.0098 178.5891 -174.0492 -54.6347 64.9446 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 16 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00227 0.00246 0.00264 0.00303 0.00334 0.00382 0.00892 0.01093 0.01222 0.01567 0.01766 0.01929 0.02042 0.02085 0.02148 0.02177 0.02188 0.02245 0.02251 0.02310 0.02350 0.02434 0.03094 0.03691 0.04135 0.04356 0.05024 0.05165 0.05243 0.05295 0.05306 0.05372 0.05389 0.05408 0.05439 0.05452 0.05492 0.05503 0.05584 0.05775 0.06097 0.06296 0.07159 0.08016 0.13251 0.13775 0.15046 0.15690 0.15816 0.15860 0.15920 0.15990 0.15996 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16014 0.16026 0.16039 0.16065 0.16120 0.16196 0.16253 0.16290 0.17246 0.17810 0.19477 0.20566 0.20949 0.21901 0.22078 0.22352 0.23685 0.23920 0.24967 0.26127 0.28226 0.28330 0.28538 0.28696 0.28775 0.29021 0.29544 0.31519 0.33624 0.33711 0.33720 0.33733 0.33773 0.33784 0.33789 0.34067 0.34099 0.34181 0.34234 0.34339 0.34388 0.34443 0.34521 0.34674 0.34913 0.35388 0.35451 0.35526 0.35614 0.35713 0.35862 0.36309 0.37330 0.39309 0.41955 0.42412 0.42712 0.45427 0.47005 0.48641 0.49837 0.50936 0.55604 0.60350 -4.42599171e-09 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 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 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 2.61937 2.66501 2.04908 2.72470 3.11766 2.70531 2.58644 2.67234 2.67511 2.58403 2.05277 2.05317 2.57978 2.05371 2.67092 2.04891 2.05902 2.46929 3.18373 3.19829 2.31546 2.90855 2.90168 2.90795 2.07045 2.06841 2.08351 2.06923 2.08335 2.06960 2.08252 2.06744 2.06785 2.91180 2.90885 2.90622 2.08411 2.06445 2.06843 2.07147 2.06792 2.08308 2.06905 2.08329 2.06861 2.17575 2.06511 2.04232 2.00374 2.10298 2.17636 2.11318 2.08158 2.08842 2.09870 2.07228 2.11221 2.07575 2.08394 2.12349 2.09918 2.08642 2.09758 2.09128 2.07731 2.11459 2.05382 2.12869 2.10067 2.08083 2.17219 2.03016 2.08832 1.89242 1.94526 1.89297 2.07995 1.82787 1.81266 1.88153 1.94352 2.03521 1.86230 1.86007 1.87237 1.94493 1.93452 1.94292 1.87278 1.87708 1.88874 1.95334 1.94043 1.93344 1.86901 1.88114 1.88335 1.93168 1.96160 1.94641 1.87310 1.86790 1.87889 1.91812 1.90750 2.04450 1.84304 1.86279 1.87705 1.93805 1.96198 1.92874 1.87413 1.88308 1.87458 1.92830 1.95629 1.94256 1.87163 1.88300 1.87884 1.94786 1.93685 1.96269 1.86956 1.87601 1.86612 0.00523 -3.12190 -3.13462 0.02144 0.00314 -3.13994 -3.14017 -0.00006 -0.01146 3.12867 3.11497 -0.02808 1.28816 -1.03448 -3.01952 -1.83747 2.12308 0.13804 0.00983 -3.13208 -3.13029 0.01098 3.13188 -0.01115 -0.00107 3.14021 3.14085 -0.00106 -0.00269 3.13814 3.13858 -0.00377 -0.00527 3.13781 3.13664 -0.00346 -0.00506 3.13924 3.13731 -0.00158 -3.13409 0.00523 0.00484 -3.13902 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0.00004 0.00003 0.00005 2.61936 2.66502 2.04907 2.72471 3.11770 2.70531 2.58641 2.67234 2.67510 2.58402 2.05277 2.05316 2.57979 2.05371 2.67090 2.04891 2.05901 2.46930 3.18375 3.19829 2.31547 2.90856 2.90167 2.90796 2.07045 2.06841 2.08351 2.06923 2.08334 2.06960 2.08251 2.06744 2.06785 2.91180 2.90886 2.90622 2.08411 2.06446 2.06842 2.07147 2.06791 2.08308 2.06905 2.08329 2.06860 2.17575 2.06511 2.04232 2.00374 2.10301 2.17633 2.11318 2.08158 2.08843 2.09870 2.07228 2.11221 2.07575 2.08394 2.12350 2.09918 2.08642 2.09758 2.09128 2.07732 2.11458 2.05382 2.12869 2.10068 2.08084 2.17218 2.03016 2.08832 1.89243 1.94526 1.89297 2.07996 1.82786 1.81266 1.88156 1.94350 2.03523 1.86230 1.86007 1.87233 1.94493 1.93452 1.94293 1.87277 1.87709 1.88874 1.95332 1.94043 1.93346 1.86901 1.88113 1.88335 1.93167 1.96160 1.94641 1.87311 1.86790 1.87890 1.91818 1.90745 2.04450 1.84304 1.86276 1.87706 1.93804 1.96199 1.92877 1.87411 1.88308 1.87459 1.92830 1.95627 1.94258 1.87164 1.88299 1.87884 1.94784 1.93686 1.96270 1.86956 1.87601 1.86612 0.00529 -3.12186 -3.13458 0.02145 0.00310 -3.13996 -3.14019 -0.00007 -0.01151 3.12866 3.11496 -0.02806 1.28815 -1.03451 -3.01954 -1.83751 2.12302 0.13799 0.00984 -3.13207 -3.13032 0.01095 3.13188 -0.01112 -0.00105 3.14023 3.14086 -0.00104 -0.00269 3.13812 3.13858 -0.00379 -0.00528 3.13780 3.13663 -0.00348 -0.00504 3.13923 3.13735 -0.00157 -3.13411 0.00522 0.00485 -3.13900 0.00309 -3.14070 1.07371 3.11091 -1.01607 -2.96025 -0.92305 1.23315 -0.94454 1.09266 -3.03432 -2.65436 -0.63941 1.49989 1.40399 -2.86424 -0.72494 -0.61976 1.39519 -2.74869 -1.08433 1.00008 3.10333 3.10945 -1.08932 1.01393 1.11312 -3.08566 -0.98241 1.21965 -2.97429 -0.88022 -3.01463 -0.92539 1.16868 -1.02661 1.06262 -3.12649 -3.12271 -1.02870 1.08312 1.05921 -3.12997 -1.01815 -0.93030 1.16370 -3.00766 3.08653 -1.09666 0.99748 1.03117 3.13116 -1.05789 -0.96293 1.13706 -3.05198 -0.87245 1.21383 -2.96404 1.19011 -3.00680 -0.90149 -3.10890 -1.02262 1.08269 1.09457 -3.10477 -1.01533 -1.06284 1.02101 3.11045 -3.03374 -0.94990 1.13955 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.000463 0.000119 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.769424e-09 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 1 1 1 2 2 3 3 4 4 5 5 6 8 8 11 11 12 12 17 17 17 18 18 18 19 19 19 23 23 23 27 27 27 31 31 31 32 32 32 36 36 36 40 40 40 2 6 7 3 17 4 16 5 8 6 9 10 11 13 12 14 15 16 18 31 44 19 23 27 20 21 22 24 25 26 28 29 30 32 36 40 33 34 35 37 38 39 41 42 43 1.3861 1.4103 1.0843 1.4418 1.6498 1.4316 1.3687 1.4141 1.4156 1.3674 1.0863 1.0865 1.3652 1.0868 1.4134 1.0842 1.0896 1.3067 1.6848 1.6925 1.2253 1.5391 1.5355 1.5388 1.0956 1.0946 1.1025 1.095 1.1025 1.0952 1.102 1.094 1.0943 1.5409 1.5393 1.5379 1.1029 1.0925 1.0946 1.0962 1.0943 1.1023 1.0949 1.1024 1.0947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 11 8 8 12 11 11 15 3 2 2 2 18 18 31 17 17 17 19 19 23 18 18 18 20 20 21 18 18 18 24 24 25 18 18 18 28 28 29 17 17 17 32 32 36 31 31 31 33 33 34 31 31 31 37 37 38 31 31 31 41 41 42 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 32 32 32 32 32 32 36 36 36 36 36 36 40 40 40 40 40 40 6 7 7 3 17 17 4 16 16 5 8 8 6 9 9 5 10 10 11 13 13 12 14 14 15 16 16 12 18 31 44 31 44 44 19 23 27 23 27 27 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 32 36 40 36 40 40 33 34 35 34 35 35 37 38 39 38 39 39 41 42 43 42 43 43 124.6614 118.322 117.0165 114.8061 120.492 124.6962 121.0765 119.2655 119.6579 120.2465 118.7327 121.0207 118.9318 119.4012 121.667 120.2743 119.5432 120.1825 119.8216 119.0214 121.157 117.675 121.965 120.3598 119.2228 124.4572 116.3198 119.6517 108.4274 111.4553 108.4591 119.1726 104.7294 103.858 107.8036 111.3556 116.6089 106.7021 106.5743 107.2787 111.4363 110.8396 111.321 107.3025 107.5486 108.2171 111.9182 111.1785 110.7781 107.0861 107.7814 107.9079 110.677 112.3916 111.5208 107.3209 107.0226 107.6523 109.9003 109.2917 117.1412 105.5983 106.7299 107.5468 111.0422 112.4134 110.5088 107.3795 107.8926 107.4057 110.4833 112.0871 111.3006 107.2368 107.8879 107.6496 111.6043 110.9733 112.4537 107.1179 107.4873 106.9208 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 17 17 1 1 1 3 3 3 2 2 16 16 2 4 3 3 8 8 3 3 5 5 4 4 9 9 4 4 13 13 8 8 14 14 11 15 2 2 2 31 31 31 44 44 44 2 2 2 18 18 18 44 44 44 17 17 17 23 23 23 27 27 27 17 17 17 19 19 19 27 27 27 17 17 17 19 19 19 23 23 23 17 17 17 36 36 36 40 40 40 17 17 17 32 32 32 40 40 40 17 17 17 32 32 32 36 36 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 11 11 11 11 12 12 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 2 2 2 2 6 6 6 6 3 3 3 3 17 17 17 17 17 17 4 4 4 4 16 16 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 12 12 12 12 16 16 18 18 18 18 18 18 18 18 18 31 31 31 31 31 31 31 31 31 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 32 32 32 32 32 32 32 32 32 36 36 36 36 36 36 36 36 36 40 40 40 40 40 40 40 40 3 17 3 17 5 10 5 10 4 16 4 16 18 31 44 18 31 44 5 8 5 8 12 12 6 9 6 9 11 13 11 13 1 10 1 10 12 14 12 14 15 16 15 16 3 3 19 23 27 19 23 27 19 23 27 32 36 40 32 36 40 32 36 40 20 21 22 20 21 22 20 21 22 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 33 34 35 33 34 35 33 34 35 37 38 39 37 38 39 37 38 39 41 42 43 41 42 43 41 42 0.2999 -178.8715 -179.6004 1.2283 0.18 -179.9051 -179.9185 -0.0037 -0.6568 179.2594 178.4747 -1.6091 73.8061 -59.2715 -173.0058 -105.279 121.6434 7.9091 0.5634 -179.455 -179.3525 0.6291 179.4435 -0.6391 -0.0614 179.9207 179.9574 -0.0605 -0.1542 179.8024 179.8272 -0.2161 -0.3022 179.7835 179.7162 -0.1981 -0.29 179.865 179.7543 -0.0907 -179.5701 0.2998 0.2776 -179.8525 0.1779 -179.9487 61.5222 178.2447 -58.2117 -169.6078 -52.8853 70.6583 -54.1152 62.6073 -173.8491 -152.0782 -36.6302 85.9435 80.4494 -164.1025 -41.5288 -35.5041 79.944 -157.4823 -62.122 57.3067 177.8141 178.1636 -62.4076 58.0998 63.7798 -176.7915 -56.2841 69.8794 -170.4156 -50.4351 -172.7284 -53.0234 66.9571 -58.8227 60.8823 -179.1372 -178.9188 -58.9411 62.0571 60.6902 -179.3321 -58.3339 -53.3015 66.6762 -172.3256 176.8508 -62.8268 57.1571 59.0853 179.4076 -60.6085 -55.1674 65.1549 -174.8612 -49.9854 69.5499 -169.8251 68.1882 -172.2766 -51.6515 -178.1257 -58.5904 62.0346 62.709 -177.8947 -58.1796 -60.8984 58.4978 178.2129 -173.8231 -54.4268 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 7 No pseudopotential on this center. 17 5 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 6 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 44 44 44 1.00e+00 60 F 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 0 228.99959999999987 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159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|19 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|32 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 H 1S|2S|3S|4S|5PX|5PY|5PZ|35 H 1S|2S|3S|4S|5PX|5PY|5PZ|36 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|37 H 1S|2S|3S|4S|5PX|5PY|5PZ|38 H 1S|2S|3S|4S|5PX|5PY|5PZ|39 H 1S|2S|3S|4S|5PX|5PY|5PZ|40 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|41 H 1S|2S|3S|4S|5PX|5PY|5PZ|42 H 1S|2S|3S|4S|5PX|5PY|5PZ|43 H 1S|2S|3S|4S|5PX|5PY|5PZ|44 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10442 0.88458 0.22627 0.23877 0.17298 0.75243 0.51563 0.52605 0.43386 0.46465 0.21694 0.20635 0.38325 -0.22882 0.07512 -0.08606 0.02324 0.00432 0.00560 0.00769 0.01572 0.02602 1.10469 0.88445 0.23774 0.23194 0.14353 0.76886 0.55078 0.52769 0.36728 0.53318 0.23561 0.18674 0.32214 -0.28244 0.12657 -0.04267 -0.09811 0.00423 0.00779 0.00941 0.01949 0.01631 1.10455 0.88475 0.23676 0.21506 0.16963 0.76359 0.54224 0.50002 0.43820 0.42992 0.22127 0.09210 0.35308 0.11112 0.18173 0.41175 0.21966 0.00585 0.01026 0.01352 0.03084 0.03552 1.10438 0.88481 0.23296 0.23401 0.17116 0.75706 0.53172 0.53289 0.44485 0.39525 0.16336 0.18325 0.35906 -0.30384 0.21460 -0.24179 -0.11122 0.00504 0.00901 0.01199 0.02181 0.02368 1.10436 0.88469 0.23531 0.22839 0.17932 0.74960 0.52048 0.51965 0.45063 0.45044 0.22552 0.17572 0.38805 0.09542 0.01643 -0.13746 0.04866 0.00406 0.00695 0.00852 0.01909 0.01965 1.10442 0.88463 0.24292 0.22733 0.16794 0.75492 0.53726 0.51330 0.42717 0.45348 0.15411 0.25359 0.37012 0.12806 0.07379 0.08071 0.02893 0.00377 0.01324 0.00395 0.02323 0.01641 0.27644 0.48405 0.07950 -0.05237 0.01272 0.00628 0.00588 1.10445 0.88463 0.22968 0.24143 0.16535 0.75972 0.52269 0.53280 0.42140 0.44936 0.22520 0.18045 0.35201 -0.39561 0.08525 -0.07137 0.03990 0.00422 0.00586 0.01077 0.01699 0.02251 0.27268 0.49778 0.05879 -0.03422 0.01136 0.00689 0.00665 0.27334 0.50029 0.04825 -0.05099 0.00437 0.01376 0.00612 1.10436 0.88467 0.22943 0.23855 0.17580 0.75050 0.51994 0.52891 0.44575 0.46527 0.23207 0.17964 0.38040 0.35976 0.07217 0.05323 0.00997 0.00440 0.00531 0.00872 0.01599 0.02164 1.10449 0.88463 0.23392 0.23006 0.16891 0.75993 0.51294 0.52261 0.42781 0.45251 0.08952 0.24578 0.34851 -0.31197 0.00151 0.08941 0.03014 0.00475 0.01680 0.00546 0.03753 0.02423 0.27253 0.49583 0.04482 -0.03687 0.01171 0.00694 0.00570 0.27214 0.49709 0.03875 -0.03925 0.01161 0.00696 0.00611 0.27470 0.49934 0.04426 -0.05979 0.00306 0.01385 0.00547 1.09564 0.89548 0.30245 0.25961 0.20443 0.89064 0.66054 0.58892 0.48204 0.78753 0.33409 0.29249 0.42171 -0.22192 -0.15800 -0.05764 -0.07093 0.00382 0.00617 0.00514 0.01316 0.00740 1.13199 0.85490 0.15226 0.17042 0.16222 0.58443 0.35090 0.37827 0.36087 0.12805 0.05934 0.17385 0.06965 0.26080 0.19153 0.34457 0.18500 0.02464 0.02242 0.01579 0.01968 0.01862 1.10450 0.88510 0.19876 0.19261 0.22207 0.72577 0.48436 0.47560 0.53185 0.54014 0.27610 0.24055 0.36464 -0.35016 -0.02830 -0.09276 -0.00006 0.01061 0.01202 0.01626 0.01357 0.01649 1.10435 0.88485 0.21481 0.21467 0.20891 0.73963 0.50705 0.50726 0.49621 0.47464 0.30990 0.33630 0.31181 0.04568 -0.01634 0.04246 0.00442 0.01342 0.00787 0.00780 0.01090 0.00847 0.27323 0.47777 0.08178 -0.01794 0.01091 0.00644 0.00495 0.27292 0.47447 0.07364 -0.02634 0.00494 0.01042 0.00654 0.27281 0.48646 0.10797 -0.00095 0.00592 0.00491 0.01063 1.10435 0.88487 0.21315 0.21362 0.21183 0.73912 0.50601 0.50505 0.49936 0.47488 0.28161 0.33130 0.33963 0.16637 0.01678 0.00921 0.01945 0.00744 0.01224 0.00980 0.00968 0.00963 0.27427 0.48115 0.10266 -0.00466 0.00822 0.00733 0.00697 0.27272 0.48501 0.10436 0.00264 0.00544 0.00510 0.01099 0.27322 0.47422 0.07354 -0.00939 0.00479 0.01002 0.00704 1.10434 0.88484 0.21408 0.21597 0.20968 0.73753 0.50379 0.51013 0.49765 0.47997 0.34781 0.29158 0.33129 0.12790 0.03193 0.00623 0.02067 0.01044 0.00976 0.00896 0.00544 0.01372 0.27259 0.48376 0.10386 -0.00535 0.00634 0.00489 0.01030 0.27434 0.47666 0.09841 0.00247 0.00755 0.00760 0.00747 0.27370 0.47432 0.08233 -0.00857 0.01123 0.00629 0.00514 1.10451 0.88512 0.20111 0.19580 0.21555 0.72543 0.49032 0.48166 0.51998 0.54572 0.28599 0.24897 0.34241 -0.33270 -0.04741 -0.14751 0.04366 0.01155 0.01533 0.01186 0.01001 0.01935 1.10436 0.88485 0.21324 0.21471 0.21033 0.74046 0.50493 0.50705 0.49780 0.47360 0.31337 0.30481 0.32441 0.16659 0.03862 -0.01182 0.00082 0.00586 0.01557 0.00846 0.00657 0.01207 0.27291 0.48664 0.11310 0.00659 0.00649 0.00558 0.00942 0.27455 0.47861 0.09970 0.01586 0.00831 0.00565 0.00909 0.27309 0.47677 0.07526 -0.00586 0.00728 0.00941 0.00531 1.10435 0.88487 0.21535 0.21428 0.20893 0.73920 0.50765 0.50535 0.49696 0.47469 0.30920 0.35129 0.30242 0.14271 0.00440 0.02412 0.03309 0.01252 0.01154 0.00611 0.00278 0.01577 0.27259 0.47716 0.07081 -0.02282 0.00754 0.00945 0.00483 0.27362 0.47722 0.07119 0.00380 0.00752 0.00945 0.00554 0.27279 0.48567 0.10154 -0.00467 0.00657 0.00525 0.00965 1.10435 0.88482 0.21244 0.21353 0.21259 0.73896 0.50225 0.50597 0.50054 0.47300 0.32419 0.29724 0.33578 0.05038 0.01476 0.00471 0.01520 0.00521 0.01517 0.00959 0.00740 0.01143 0.27409 0.47899 0.09901 -0.01640 0.00855 0.00529 0.00869 0.27254 0.48338 0.10423 -0.00742 0.00624 0.00532 0.00997 0.27440 0.48259 0.10165 0.00578 0.00737 0.00900 0.00608 0.26618 0.51748 0.32509 -0.06047 0.00231 0.00690 0.00223 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 C C C C C C H C H H C C H H H N B C C H H H C H H H C H H H C C H H H C H H H C H H H H 0.030981 0.144780 -0.971429 0.375939 -0.193460 -0.463275 0.187494 0.212316 0.180071 0.204852 -0.686478 0.120524 0.199329 0.206579 0.219109 0.257220 -0.660203 0.160292 -0.435057 0.162845 0.183409 0.112242 -0.565373 0.124064 0.113751 0.166561 -0.563711 0.123608 0.125505 0.155565 0.173274 -0.536674 0.099265 0.108242 0.158734 -0.567592 0.180433 0.151650 0.123197 -0.439522 0.141783 0.125757 0.113118 -0.059716 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 66 67 68 69 70 71 72 73 74 75 O O O O O V V V V V -0.269731 -0.256972 -0.254846 -0.235717 -0.222196 0.061908 0.070083 0.077703 0.082218 0.088736 1.154963 1.366985 1.392676 1.145992 1.287158 1.337676 0.106640 0.105105 0.116229 0.126701 7.389770037020D+02 5.4881 2.1430 -0.7616 5.9407 -138.1091 -130.7053 -142.4742 -3.0552 0.9637 -2.5222 -1.0129 6.3909 -5.3780 -3.0552 0.9637 -2.5222 97.4276 9.6747 -1.0228 24.9004 -0.6535 -6.5088 20.0110 1.0835 -0.6088 -1.6112 -4531.7600 -1503.9591 -1671.8462 17.2112 67.0346 32.1421 -83.5066 75.1440 -61.7691 -1015.2335 -1130.8003 -557.3673 -39.0466 23.9545 15.6412 0 -742.5185699 4.502E-9 5.025E-6 -0.7530836,4.7514783,-3.9983948,-2.2714775,0.7164525,-1.8751931 C01 [X(C17H25B1N1)] 2.2005708 0.8194073 -0.3032577 -0.000001547 -0.000003545 0.000003439 0.000000766 0.000012372 -0.000004154 0.000001020 -0.000012638 0.000010543 0.000000115 0.000003425 0.000004140 -0.000003225 0.000004139 0.000004865 0.000001479 0.000001986 -0.000001865 0.000000333 -0.000000527 -0.000001181 0.000001034 0.000006767 0.000009443 -0.000000667 0.000001797 0.000004252 -0.000002025 0.000000312 -0.000000026 -0.000005783 0.000001940 0.000012281 0.000010314 0.000002405 0.000008570 0.000000685 0.000003910 0.000008619 0.000001668 0.000005397 0.000011953 0.000002034 0.000004089 0.000009784 -0.000004834 0.000018577 0.000005003 0.000001798 -0.000000796 0.000004281 0.000006667 -0.000002141 -0.000001183 0.000003604 -0.000002655 -0.000003484 0.000006038 -0.000002859 0.000002432 0.000006651 -0.000001410 0.000001435 0.000006938 -0.000006261 0.000000180 0.000005115 -0.000005353 -0.000004857 0.000002614 -0.000003553 -0.000004720 0.000005599 -0.000006034 -0.000003606 0.000001175 -0.000002396 -0.000002905 -0.000000556 -0.000001313 -0.000007719 0.000005890 -0.000006975 -0.000003606 0.000001577 -0.000005279 -0.000005561 0.000001842 -0.000004597 -0.000003385 -0.000008502 -0.000002818 -0.000006190 0.000001435 0.000001104 0.000000261 -0.000004821 0.000000642 -0.000006339 -0.000004542 -0.000001451 -0.000006378 -0.000005234 0.000001919 -0.000001318 -0.000002686 0.000002884 -0.000002135 -0.000002573 -0.000000688 -0.000000695 -0.000007424 0.000001854 -0.000002907 -0.000006259 0.000002738 -0.000002039 -0.000005289 0.000001528 -0.000005625 -0.000000473 -0.000003024 -0.000006236 -0.000005421 -0.000000485 -0.000007644 -0.000005179 -0.000001146 -0.000006390 0.000000649 -0.000001842 0.000000664 228.99959999999987 AuxInfo=1/0/N:19,23,27,32,36,40,6,11,5,8,1,12,4,2,3,18,31,17,16/E:(1,2,3,4,5,6)(16,17)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.4,19.2/rA:44nC3C3C3C3C3C3HC3HHC3C3HHHN2B4CCHHHCHHHCHHHCCHHHCHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s8;s11;s8;s11;s12;s3s12;s2;s17;s18;s19;s19;s19;s18;s23;s23;s23;s18;s27;s27;s27;s17;s31;s32;s32;s32;s31;s36;s36;s36;s31;s40;s40;s40;s17;/rC:.3761,1.7418,-.2611;.3269,.379,-.0129;1.6121,-.2719,.0467;2.8232,.4642,-.1552;2.778,1.8551,-.4065;1.5624,2.4796,-.454;-.5583,2.2896,-.3111;4.0573,-.2269,-.0974;3.7055,2.4004,-.5564;1.5042,3.548,-.6422;4.0727,-1.5693,.1504;2.8308,-2.2148,.3471;4.9794,.3267,-.2532;4.9973,-2.1333,.2;2.8141,-3.2845,.5536;1.6706,-1.6152,.3023;-1.1229,-.3868,.1699;-1.8492,-.5206,-1.3444;-.9267,-1.3719,-2.2351;.0481,-.8921,-2.3761;-.7448,-2.3519,-1.7829;-1.3672,-1.5294,-3.2335;-3.1893,-1.2652,-1.258;-3.9545,-.6717,-.747;-3.5792,-1.5012,-2.2618;-3.0758,-2.2071,-.7108;-2.1041,.7926,-2.105;-2.5976,.5938,-3.0701;-2.7464,1.4798,-1.5463;-1.1693,1.3169,-2.3252;-2.0098,.2653,1.4554;-2.9416,-.8092,2.0482;-3.4881,-.4202,2.9236;-3.6852,-1.1588,1.3283;-2.3644,-1.6809,2.3722;-1.0474,.6517,2.5929;-.3748,-.1819,2.8262;-.4211,1.5093,2.3286;-1.5975,.9104,3.5124;-2.8857,1.4925,1.1523;-3.6701,1.2582,.4252;-3.3868,1.8548,2.0649;-2.3066,2.3311,.7526;-.9102,-1.5426,.5166; Gaussian 16 GINC-IRENE5667 PENASFRA tbu_quinoline_hydride AS64L-G16RevC.02 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECPFreq 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 0 228.99959999999987 AuxInfo=1/0/N:19,23,27,32,36,40,6,11,5,8,1,12,4,2,3,18,31,17,16/E:(1,2,3,4,5,6)(16,17)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.4,19.2/rA:44nC3C3C3C3C3C3HC3HHC3C3HHHN2B4CCHHHCHHHCHHHCCHHHCHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s8;s11;s8;s11;s12;s3s12;s2;s17;s18;s19;s19;s19;s18;s23;s23;s23;s18;s27;s27;s27;s17;s31;s32;s32;s32;s31;s36;s36;s36;s31;s40;s40;s40;s17;/rC:.3761,1.7418,-.2611;.3269,.379,-.0129;1.6121,-.2719,.0467;2.8232,.4642,-.1552;2.778,1.8551,-.4065;1.5624,2.4796,-.454;-.5583,2.2896,-.3111;4.0573,-.2269,-.0974;3.7055,2.4004,-.5564;1.5042,3.548,-.6422;4.0727,-1.5693,.1504;2.8308,-2.2148,.3471;4.9794,.3267,-.2532;4.9973,-2.1333,.2;2.8141,-3.2845,.5536;1.6706,-1.6152,.3023;-1.1229,-.3868,.1699;-1.8492,-.5206,-1.3444;-.9267,-1.3719,-2.2351;.0481,-.8921,-2.3761;-.7448,-2.3519,-1.7829;-1.3672,-1.5294,-3.2335;-3.1893,-1.2652,-1.258;-3.9545,-.6717,-.747;-3.5792,-1.5012,-2.2618;-3.0758,-2.2071,-.7108;-2.1042,.7926,-2.105;-2.5976,.5938,-3.0701;-2.7464,1.4798,-1.5463;-1.1693,1.3169,-2.3252;-2.0098,.2653,1.4554;-2.9416,-.8092,2.0482;-3.4881,-.4202,2.9236;-3.6852,-1.1588,1.3283;-2.3644,-1.6809,2.3722;-1.0474,.6517,2.5929;-.3748,-.1819,2.8262;-.4211,1.5093,2.3286;-1.5975,.9104,3.5124;-2.8857,1.4925,1.1523;-3.6701,1.2582,.4252;-3.3868,1.8548,2.0649;-2.3066,2.3311,.7526;-.9102,-1.5426,.5166; tbu_quinoline_hydride 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 1 1 1 2 2 3 3 4 4 5 5 6 8 8 11 11 12 12 17 17 17 18 18 18 19 19 19 23 23 23 27 27 27 31 31 31 32 32 32 36 36 36 40 40 40 2 6 7 3 17 4 16 5 8 6 9 10 11 13 12 14 15 16 18 31 44 19 23 27 20 21 22 24 25 26 28 29 30 32 36 40 33 34 35 37 38 39 41 42 43 1.3861 1.4103 1.0843 1.4418 1.6498 1.4316 1.3687 1.4141 1.4156 1.3674 1.0863 1.0865 1.3652 1.0868 1.4134 1.0842 1.0896 1.3067 1.6848 1.6925 1.2253 1.5391 1.5355 1.5388 1.0956 1.0946 1.1025 1.095 1.1025 1.0952 1.102 1.094 1.0943 1.5409 1.5393 1.5379 1.1029 1.0925 1.0946 1.0962 1.0943 1.1023 1.0949 1.1024 1.0947 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 11 8 8 12 11 11 15 3 2 2 2 18 18 31 17 17 17 19 19 23 18 18 18 20 20 21 18 18 18 24 24 25 18 18 18 28 28 29 17 17 17 32 32 36 31 31 31 33 33 34 31 31 31 37 37 38 31 31 31 41 41 42 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 32 32 32 32 32 32 36 36 36 36 36 36 40 40 40 40 40 40 6 7 7 3 17 17 4 16 16 5 8 8 6 9 9 5 10 10 11 13 13 12 14 14 15 16 16 12 18 31 44 31 44 44 19 23 27 23 27 27 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 32 36 40 36 40 40 33 34 35 34 35 35 37 38 39 38 39 39 41 42 43 42 43 43 124.6614 118.322 117.0165 114.8061 120.492 124.6962 121.0765 119.2655 119.6579 120.2465 118.7327 121.0207 118.9318 119.4012 121.667 120.2743 119.5432 120.1825 119.8216 119.0214 121.157 117.675 121.965 120.3598 119.2228 124.4572 116.3198 119.6517 108.4274 111.4553 108.4591 119.1726 104.7294 103.858 107.8036 111.3556 116.6089 106.7021 106.5743 107.2787 111.4363 110.8396 111.321 107.3025 107.5486 108.2171 111.9182 111.1785 110.7781 107.0861 107.7814 107.9079 110.677 112.3916 111.5208 107.3209 107.0226 107.6523 109.9003 109.2917 117.1412 105.5983 106.7299 107.5468 111.0422 112.4134 110.5088 107.3795 107.8926 107.4057 110.4833 112.0871 111.3006 107.2368 107.8879 107.6496 111.6043 110.9733 112.4537 107.1179 107.4873 106.9208 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 7 7 2 2 7 7 1 1 17 17 1 1 1 3 3 3 2 2 16 16 2 4 3 3 8 8 3 3 5 5 4 4 9 9 4 4 13 13 8 8 14 14 11 15 2 2 2 31 31 31 44 44 44 2 2 2 18 18 18 44 44 44 17 17 17 23 23 23 27 27 27 17 17 17 19 19 19 27 27 27 17 17 17 19 19 19 23 23 23 17 17 17 36 36 36 40 40 40 17 17 17 32 32 32 40 40 40 17 17 17 32 32 32 36 36 36 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 11 11 11 11 12 12 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 2 2 2 2 6 6 6 6 3 3 3 3 17 17 17 17 17 17 4 4 4 4 16 16 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 12 12 12 12 16 16 18 18 18 18 18 18 18 18 18 31 31 31 31 31 31 31 31 31 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 32 32 32 32 32 32 32 32 32 36 36 36 36 36 36 36 36 36 40 40 40 40 40 40 40 40 40 3 17 3 17 5 10 5 10 4 16 4 16 18 31 44 18 31 44 5 8 5 8 12 12 6 9 6 9 11 13 11 13 1 10 1 10 12 14 12 14 15 16 15 16 3 3 19 23 27 19 23 27 19 23 27 32 36 40 32 36 40 32 36 40 20 21 22 20 21 22 20 21 22 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 33 34 35 33 34 35 33 34 35 37 38 39 37 38 39 37 38 39 41 42 43 41 42 43 41 42 43 0.2999 -178.8715 -179.6004 1.2283 0.18 -179.9051 -179.9185 -0.0037 -0.6568 179.2594 178.4747 -1.6091 73.8061 -59.2715 -173.0058 -105.279 121.6434 7.9091 0.5634 -179.455 -179.3525 0.6291 179.4435 -0.6391 -0.0614 179.9207 179.9574 -0.0605 -0.1542 179.8024 179.8272 -0.2161 -0.3022 179.7835 179.7162 -0.1981 -0.29 179.865 179.7543 -0.0907 -179.5701 0.2998 0.2776 -179.8525 0.1779 -179.9487 61.5222 178.2447 -58.2117 -169.6078 -52.8853 70.6583 -54.1152 62.6073 -173.8491 -152.0782 -36.6302 85.9435 80.4494 -164.1025 -41.5288 -35.5041 79.944 -157.4823 -62.122 57.3067 177.8141 178.1636 -62.4076 58.0998 63.7798 -176.7915 -56.2841 69.8794 -170.4156 -50.4351 -172.7284 -53.0234 66.9571 -58.8227 60.8823 -179.1372 -178.9188 -58.9411 62.0571 60.6902 -179.3321 -58.3339 -53.3015 66.6762 -172.3256 176.8508 -62.8268 57.1571 59.0853 179.4076 -60.6085 -55.1674 65.1549 -174.8612 -49.9854 69.5499 -169.8251 68.1882 -172.2766 -51.6515 -178.1257 -58.5904 62.0346 62.709 -177.8947 -58.1796 -60.8984 58.4978 178.2129 -173.8231 -54.4268 65.2883 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00250 0.00300 0.00379 0.00453 0.00499 0.00521 0.00888 0.01091 0.01283 0.01515 0.01610 0.01767 0.01819 0.02077 0.02103 0.02347 0.02511 0.02571 0.02638 0.02793 0.02946 0.03337 0.03496 0.03733 0.03919 0.04003 0.04443 0.04492 0.04520 0.04556 0.04571 0.04591 0.04622 0.04641 0.04689 0.04709 0.04751 0.04804 0.05036 0.05186 0.05524 0.05726 0.07015 0.07306 0.10694 0.11113 0.11368 0.11451 0.11512 0.11555 0.11603 0.11842 0.12070 0.12179 0.12280 0.12625 0.13229 0.13303 0.13393 0.13575 0.13802 0.14053 0.14074 0.14456 0.14537 0.15018 0.15198 0.15617 0.15879 0.16050 0.16651 0.16970 0.17454 0.17848 0.18755 0.19559 0.19976 0.20073 0.20603 0.20906 0.22019 0.22722 0.25324 0.26925 0.27166 0.27342 0.27435 0.27701 0.29375 0.30099 0.30647 0.31522 0.31561 0.31609 0.31709 0.31766 0.31961 0.32455 0.33188 0.33266 0.33407 0.33516 0.33633 0.33806 0.33948 0.34093 0.34171 0.34297 0.34480 0.34668 0.35376 0.35544 0.35668 0.36067 0.36413 0.37619 0.38376 0.40524 0.40639 0.42241 0.43619 0.47781 0.51307 0.53273 0.57810 0.61834 Angle between quadratic step and forces= 70.62 degrees. 1 2 0.00012918 0.00000001 0.00000001 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 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 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 2.61937 2.66501 2.04908 2.72470 3.11766 2.70531 2.58644 2.67234 2.67511 2.58403 2.05277 2.05317 2.57978 2.05371 2.67092 2.04891 2.05902 2.46929 3.18373 3.19829 2.31546 2.90855 2.90168 2.90795 2.07045 2.06841 2.08351 2.06923 2.08335 2.06960 2.08252 2.06744 2.06785 2.91180 2.90885 2.90622 2.08411 2.06445 2.06843 2.07147 2.06792 2.08308 2.06905 2.08329 2.06861 2.17575 2.06511 2.04232 2.00374 2.10298 2.17636 2.11318 2.08158 2.08842 2.09870 2.07228 2.11221 2.07575 2.08394 2.12349 2.09918 2.08642 2.09758 2.09128 2.07731 2.11459 2.05382 2.12869 2.10067 2.08083 2.17219 2.03016 2.08832 1.89242 1.94526 1.89297 2.07995 1.82787 1.81266 1.88153 1.94352 2.03521 1.86230 1.86007 1.87237 1.94493 1.93452 1.94292 1.87278 1.87708 1.88874 1.95334 1.94043 1.93344 1.86901 1.88114 1.88335 1.93168 1.96160 1.94641 1.87310 1.86790 1.87889 1.91812 1.90750 2.04450 1.84304 1.86279 1.87705 1.93805 1.96198 1.92874 1.87413 1.88308 1.87458 1.92830 1.95629 1.94256 1.87163 1.88300 1.87884 1.94786 1.93685 1.96269 1.86956 1.87601 1.86612 0.00523 -3.12190 -3.13462 0.02144 0.00314 -3.13994 -3.14017 -0.00006 -0.01146 3.12867 3.11497 -0.02808 1.28816 -1.03448 -3.01952 -1.83747 2.12308 0.13804 0.00983 -3.13208 -3.13029 0.01098 3.13188 -0.01115 -0.00107 3.14021 3.14085 -0.00106 -0.00269 3.13814 3.13858 -0.00377 -0.00527 3.13781 3.13664 -0.00346 -0.00506 3.13924 3.13731 -0.00158 -3.13409 0.00523 0.00484 -3.13902 0.00311 -3.14070 1.07376 3.11096 -1.01599 -2.96021 -0.92302 1.23322 -0.94449 1.09270 -3.03424 -2.65427 -0.63932 1.50000 1.40411 -2.86413 -0.72482 -0.61966 1.39529 -2.74859 -1.08423 1.00019 3.10344 3.10954 -1.08922 1.01403 1.11317 -3.08559 -0.98234 1.21963 -2.97431 -0.88026 -3.01468 -0.92543 1.16862 -1.02665 1.06260 -3.12653 -3.12272 -1.02872 1.08310 1.05924 -3.12994 -1.01812 -0.93029 1.16372 -3.00765 3.08663 -1.09653 0.99758 1.03123 3.13125 -1.05782 -0.96285 1.13717 -3.05190 -0.87241 1.21387 -2.96401 1.19011 -3.00679 -0.90149 -3.10888 -1.02260 1.08271 1.09448 -3.10485 -1.01543 -1.06288 1.02098 3.11040 -3.03378 -0.94993 1.13950 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -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 -0.00000 -0.00000 0.00000 0.00000 0.00000 -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 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 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-0.00014 -0.00007 -0.00008 -0.00009 -0.00005 -0.00007 -0.00008 -0.00002 -0.00004 -0.00005 0.00003 0.00002 0.00004 0.00006 0.00005 0.00007 0.00005 0.00004 0.00005 0.00000 0.00000 0.00001 -0.00005 -0.00006 -0.00005 -0.00004 -0.00004 -0.00004 -0.00013 -0.00018 -0.00014 -0.00008 -0.00012 -0.00008 -0.00009 -0.00013 -0.00009 -0.00003 -0.00003 -0.00003 0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00012 0.00010 0.00013 0.00004 0.00002 0.00005 0.00005 0.00003 0.00006 2.61935 2.66502 2.04907 2.72472 3.11770 2.70532 2.58640 2.67234 2.67510 2.58402 2.05277 2.05316 2.57979 2.05371 2.67090 2.04891 2.05901 2.46931 3.18375 3.19828 2.31547 2.90855 2.90168 2.90796 2.07046 2.06841 2.08351 2.06923 2.08334 2.06960 2.08251 2.06744 2.06785 2.91180 2.90886 2.90622 2.08411 2.06446 2.06842 2.07147 2.06791 2.08308 2.06905 2.08329 2.06860 2.17575 2.06511 2.04232 2.00375 2.10302 2.17631 2.11317 2.08158 2.08843 2.09870 2.07227 2.11221 2.07575 2.08393 2.12350 2.09918 2.08642 2.09758 2.09128 2.07733 2.11458 2.05382 2.12868 2.10068 2.08084 2.17218 2.03016 2.08832 1.89240 1.94528 1.89297 2.07996 1.82786 1.81266 1.88156 1.94350 2.03523 1.86230 1.86007 1.87234 1.94494 1.93451 1.94292 1.87277 1.87709 1.88874 1.95331 1.94044 1.93347 1.86901 1.88113 1.88334 1.93166 1.96159 1.94641 1.87312 1.86790 1.87890 1.91820 1.90742 2.04452 1.84304 1.86275 1.87707 1.93803 1.96199 1.92878 1.87410 1.88307 1.87459 1.92830 1.95626 1.94258 1.87164 1.88299 1.87885 1.94783 1.93685 1.96271 1.86956 1.87601 1.86613 0.00532 -3.12178 -3.13457 0.02152 0.00310 -3.13997 -3.14018 -0.00007 -0.01153 3.12862 3.11487 -0.02816 1.28819 -1.03446 -3.01951 -1.83740 2.12313 0.13808 0.00985 -3.13206 -3.13030 0.01097 3.13188 -0.01113 -0.00105 3.14024 3.14088 -0.00102 -0.00270 3.13811 3.13856 -0.00381 -0.00529 3.13779 3.13662 -0.00349 -0.00505 3.13922 3.13734 -0.00157 -3.13410 0.00524 0.00486 -3.13899 0.00308 -3.14071 1.07373 3.11093 -1.01607 -2.96023 -0.92303 1.23316 -0.94451 1.09269 -3.03430 -2.65439 -0.63944 1.49985 1.40398 -2.86426 -0.72497 -0.61977 1.39517 -2.74872 -1.08430 1.00011 3.10335 3.10949 -1.08929 1.01395 1.11314 -3.08563 -0.98239 1.21966 -2.97429 -0.88022 -3.01462 -0.92538 1.16869 -1.02660 1.06263 -3.12648 -3.12272 -1.02871 1.08311 1.05919 -3.12999 -1.01817 -0.93033 1.16368 -3.00769 3.08650 -1.09671 0.99744 1.03115 3.13113 -1.05790 -0.96294 1.13704 -3.05200 -0.87243 1.21384 -2.96404 1.19013 -3.00678 -0.90147 -3.10889 -1.02261 1.08270 1.09460 -3.10475 -1.01530 -1.06284 1.02100 3.11045 -3.03374 -0.94990 1.13955 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.000658 0.000129 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.591146e-09 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 1 1 1 2 2 3 3 4 4 5 5 6 8 8 11 11 12 12 17 17 17 18 18 18 19 19 19 23 23 23 27 27 27 31 31 31 32 32 32 36 36 36 40 40 40 2 6 7 3 17 4 16 5 8 6 9 10 11 13 12 14 15 16 18 31 44 19 23 27 20 21 22 24 25 26 28 29 30 32 36 40 33 34 35 37 38 39 41 42 43 1.3861 1.4103 1.0843 1.4418 1.6498 1.4316 1.3687 1.4141 1.4156 1.3674 1.0863 1.0865 1.3652 1.0868 1.4134 1.0842 1.0896 1.3067 1.6848 1.6925 1.2253 1.5391 1.5355 1.5388 1.0956 1.0946 1.1025 1.095 1.1025 1.0952 1.102 1.094 1.0943 1.5409 1.5393 1.5379 1.1029 1.0925 1.0946 1.0962 1.0943 1.1023 1.0949 1.1024 1.0947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 11 8 8 12 11 11 15 3 2 2 2 18 18 31 17 17 17 19 19 23 18 18 18 20 20 21 18 18 18 24 24 25 18 18 18 28 28 29 17 17 17 32 32 36 31 31 31 33 33 34 31 31 31 37 37 38 31 31 31 41 41 42 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 32 32 32 32 32 32 36 36 36 36 36 36 40 40 40 40 40 40 6 7 7 3 17 17 4 16 16 5 8 8 6 9 9 5 10 10 11 13 13 12 14 14 15 16 16 12 18 31 44 31 44 44 19 23 27 23 27 27 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 32 36 40 36 40 40 33 34 35 34 35 35 37 38 39 38 39 39 41 42 43 42 43 43 124.6614 118.322 117.0165 114.8061 120.492 124.6962 121.0765 119.2655 119.6579 120.2465 118.7327 121.0207 118.9318 119.4012 121.667 120.2743 119.5432 120.1825 119.8216 119.0214 121.157 117.675 121.965 120.3598 119.2228 124.4572 116.3198 119.6517 108.4274 111.4553 108.4591 119.1726 104.7294 103.858 107.8036 111.3556 116.6089 106.7021 106.5743 107.2787 111.4363 110.8396 111.321 107.3025 107.5486 108.2171 111.9182 111.1785 110.7781 107.0861 107.7814 107.9079 110.677 112.3916 111.5208 107.3209 107.0226 107.6523 109.9003 109.2917 117.1412 105.5983 106.7299 107.5468 111.0422 112.4134 110.5088 107.3795 107.8926 107.4057 110.4833 112.0871 111.3006 107.2368 107.8879 107.6496 111.6043 110.9733 112.4537 107.1179 107.4873 106.9208 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 17 17 1 1 1 3 3 3 2 2 16 16 2 4 3 3 8 8 3 3 5 5 4 4 9 9 4 4 13 13 8 8 14 14 11 15 2 2 2 31 31 31 44 44 44 2 2 2 18 18 18 44 44 44 17 17 17 23 23 23 27 27 27 17 17 17 19 19 19 27 27 27 17 17 17 19 19 19 23 23 23 17 17 17 36 36 36 40 40 40 17 17 17 32 32 32 40 40 40 17 17 17 32 32 32 36 36 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 11 11 11 11 12 12 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 2 2 2 2 6 6 6 6 3 3 3 3 17 17 17 17 17 17 4 4 4 4 16 16 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 12 12 12 12 16 16 18 18 18 18 18 18 18 18 18 31 31 31 31 31 31 31 31 31 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 32 32 32 32 32 32 32 32 32 36 36 36 36 36 36 36 36 36 40 40 40 40 40 40 40 40 3 17 3 17 5 10 5 10 4 16 4 16 18 31 44 18 31 44 5 8 5 8 12 12 6 9 6 9 11 13 11 13 1 10 1 10 12 14 12 14 15 16 15 16 3 3 19 23 27 19 23 27 19 23 27 32 36 40 32 36 40 32 36 40 20 21 22 20 21 22 20 21 22 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 33 34 35 33 34 35 33 34 35 37 38 39 37 38 39 37 38 39 41 42 43 41 42 43 41 42 0.2999 -178.8715 -179.6004 1.2283 0.18 -179.9051 -179.9185 -0.0037 -0.6568 179.2594 178.4747 -1.6091 73.8061 -59.2715 -173.0058 -105.279 121.6434 7.9091 0.5634 -179.455 -179.3525 0.6291 179.4435 -0.6391 -0.0614 179.9207 179.9574 -0.0605 -0.1542 179.8024 179.8272 -0.2161 -0.3022 179.7835 179.7162 -0.1981 -0.29 179.865 179.7543 -0.0907 -179.5701 0.2998 0.2776 -179.8525 0.1779 -179.9487 61.5222 178.2447 -58.2117 -169.6078 -52.8853 70.6583 -54.1152 62.6073 -173.8491 -152.0782 -36.6302 85.9435 80.4494 -164.1025 -41.5288 -35.5041 79.944 -157.4823 -62.122 57.3067 177.8141 178.1636 -62.4076 58.0998 63.7798 -176.7915 -56.2841 69.8794 -170.4156 -50.4351 -172.7284 -53.0234 66.9571 -58.8227 60.8823 -179.1372 -178.9188 -58.9411 62.0571 60.6902 -179.3321 -58.3339 -53.3015 66.6762 -172.3256 176.8508 -62.8268 57.1571 59.0853 179.4076 -60.6085 -55.1674 65.1549 -174.8612 -49.9854 69.5499 -169.8251 68.1882 -172.2766 -51.6515 -178.1257 -58.5904 62.0346 62.709 -177.8947 -58.1796 -60.8984 58.4978 178.2129 -173.8231 -54.4268 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.000000 1.386111 0.000000 2.382690 1.441848 0.000000 2.762572 2.501860 1.431588 0.000000 2.408946 2.888234 2.467544 1.414141 0.000000 1.410261 2.476611 2.797057 2.395942 1.367410 0.000000 1.084325 2.126778 3.376390 3.845934 3.365809 2.133975 0.000000 4.177771 3.780252 2.449861 1.415605 2.463138 3.698195 5.261414 0.000000 3.406694 3.974467 3.447738 2.165192 1.086278 2.146954 4.272235 2.690209 0.000000 2.163404 3.438758 3.883030 3.389249 2.131697 1.086488 2.438626 4.589720 2.483970 0.000000 4.979677 4.225320 2.783609 2.406182 3.703111 4.802082 6.045684 1.365163 4.048823 5.780362 0.000000 4.695716 3.623066 2.313080 2.725712 4.139434 4.928229 5.675293 2.377748 4.783453 5.995732 1.413390 0.000000 4.815929 4.659052 3.433246 2.162805 2.684391 4.043662 5.875624 1.086775 2.452588 4.754559 2.140084 3.381768 0.000000 6.048525 5.307539 3.866298 3.405881 4.604440 5.788344 7.119603 2.146261 4.774467 6.722286 1.084237 2.173092 2.501462 0.000000 5.645431 4.464075 3.282928 3.815157 5.228654 5.983836 6.572036 3.364273 5.860443 7.058990 2.165306 1.089584 4.287253 2.493388 0.000000 3.641775 2.425217 1.368685 2.421123 3.711038 4.165425 4.537861 2.789873 4.582902 5.251554 2.407282 1.306694 3.876574 3.368374 2.038915 0.000000 2.638913 1.649797 2.740228 4.049974 4.536056 3.976996 2.777355 5.189606 5.622239 4.800451 5.328508 4.359435 6.158504 6.364663 4.903446 3.054577 0.000000 3.353173 2.705081 3.738623 4.920930 5.285299 4.629543 3.260623 6.043816 6.325131 5.319016 6.196949 5.256714 6.966967 7.201425 5.743437 4.037139 1.684758 0.000000 3.910120 3.094446 3.586410 4.664750 5.242377 4.919535 4.152648 5.542707 6.205300 5.714232 5.542890 4.636493 6.457274 6.450137 5.042674 3.639205 2.606347 1.539137 0.000000 3.393780 2.697805 2.949673 3.804402 4.344953 4.165959 3.841230 4.659264 5.246715 4.984065 4.799895 4.112013 5.505494 5.715950 4.685886 3.213910 2.847582 2.191338 1.095637 0.000000 4.508981 3.426313 3.637195 4.828191 5.657215 5.516576 4.872928 5.515176 6.625269 6.416302 5.249600 4.164194 6.502494 6.078827 4.358280 3.274929 2.796123 2.183037 1.094557 1.764036 0.000000 4.751281 4.109065 4.606227 5.568725 6.052243 5.690323 4.876437 6.399791 6.952874 6.382777 6.406626 5.560005 7.253126 7.256832 5.908121 4.662366 3.598377 2.195123 1.102546 1.773268 1.779944 0.000000 4.769462 4.076412 5.073665 6.352755 6.787474 6.103132 4.522812 7.412016 7.840054 6.750933 7.403490 6.302280 8.382825 8.360613 6.587815 5.116194 2.660877 1.535501 2.466807 3.445263 2.726140 2.700388 0.000000 4.981436 4.469096 5.637062 6.897672 7.199072 6.360189 4.526969 8.050367 8.255213 6.900265 8.126868 7.043981 9.003078 9.119654 7.370990 5.799386 2.989886 2.193627 3.445577 4.327012 3.768079 3.689461 1.094988 0.000000 5.492218 4.883710 5.812930 7.020849 7.424371 6.749150 5.225138 8.038966 8.437874 7.345682 8.023369 6.957243 8.979225 8.945231 7.209747 5.843648 3.631603 2.190053 2.655745 3.679861 2.997798 2.416126 1.102459 1.767421 0.000000 5.264186 4.330509 5.127913 6.499512 7.131715 6.598776 5.168991 7.428257 8.199925 7.355449 7.228369 6.000578 8.456766 8.124714 6.119660 4.889311 2.811194 2.179524 2.764001 3.776432 2.569844 3.121321 1.095185 1.769428 1.776898 0.000000 3.233014 3.233868 4.424146 5.309295 5.277218 4.360632 2.801571 6.559968 6.223728 4.769924 6.986991 6.277748 7.336443 8.019020 6.919481 5.083406 2.743861 1.538822 2.467419 2.746556 3.440852 2.684776 2.475756 2.722459 2.731660 3.447593 0.000000 4.248645 4.236189 5.308951 6.156204 6.130457 5.263599 3.827089 7.334714 7.022187 5.607733 7.716383 7.002288 8.088124 8.707083 7.580102 5.871107 3.692375 2.186321 2.711595 3.112698 3.710357 2.459305 2.662616 2.973069 2.450686 3.693206 1.102020 0.000000 3.386729 3.606663 4.960044 5.829832 5.653164 4.556078 2.639885 7.162542 6.591909 4.812663 7.659954 6.952645 7.917685 8.721753 7.617513 5.701402 3.010827 2.201712 3.452236 3.758111 4.329518 3.715383 2.795468 2.593707 3.176870 3.794735 1.094041 1.768975 0.000000 2.613238 2.909489 3.985736 4.623451 4.421759 3.509277 2.318599 5.887594 5.297711 3.867499 6.475868 5.967789 6.563587 7.503863 6.732579 4.854482 3.021647 2.191072 2.701255 2.522742 3.732946 2.994278 3.447712 3.768609 3.708611 4.319712 1.094259 1.765757 1.766461 0.000000 3.289233 2.762046 3.923186 5.098223 5.377470 4.616225 3.053763 6.281991 6.424184 5.246356 6.485792 5.550727 7.195316 7.511962 6.056760 4.290889 1.692460 2.912491 4.180170 4.500573 4.351718 5.061627 3.331160 3.083905 4.404771 3.455708 3.600471 4.575333 3.320798 4.013149 0.000000 4.779935 4.042632 5.003136 6.301605 6.770391 6.112556 4.566116 7.343564 7.827463 6.781504 7.306167 6.179827 8.326467 8.258123 6.441218 4.997092 2.648398 3.575805 4.766894 5.340387 4.678010 5.558214 3.346686 2.976206 4.411555 3.095837 4.529426 5.318201 4.265878 5.175700 1.540861 0.000000 5.454257 4.880137 5.857559 7.077732 7.451898 6.732369 5.137179 8.130023 8.474291 7.306492 8.134908 7.056016 9.074648 9.075006 7.317019 5.908644 3.630163 4.572982 5.837724 6.388617 5.780059 6.605950 4.276623 3.708663 5.297736 4.070874 5.354703 6.143739 4.913254 5.995361 2.193376 1.102866 0.000000 5.237741 4.501160 5.521862 6.869868 7.339371 6.629620 4.935282 7.927676 8.416778 7.277831 7.857556 6.673554 8.932209 8.809654 6.881854 5.472323 2.916008 3.304767 4.511373 5.266045 4.444029 5.130321 2.635556 2.148590 3.607958 2.372369 4.253781 4.857955 4.013298 5.080031 2.202584 1.092458 1.769052 0.000000 5.114673 4.144256 4.817301 6.156405 6.831501 6.381010 5.121306 7.032211 7.878930 7.169017 6.810680 5.601457 8.053308 7.688887 5.718022 4.535490 2.840084 3.927435 4.836300 5.384133 4.509829 5.695715 3.745861 3.643633 4.793966 3.207442 5.121603 5.903115 5.048801 5.699186 2.180392 1.094566 1.776554 1.762649 0.000000 3.370479 2.958550 3.795938 4.750653 5.007800 4.408611 3.369792 5.836731 5.963668 5.036378 6.092096 5.319823 6.672942 7.072535 5.879052 4.215855 2.637284 4.185657 5.236371 5.317369 5.316169 6.229504 4.805432 4.621441 5.883381 4.816848 4.817346 5.871639 4.550294 4.964379 1.539300 2.453412 2.686186 3.440301 2.687867 0.000000 3.714287 2.977762 3.417847 4.419691 4.953796 4.647162 3.998104 5.309738 5.895673 5.428896 5.372630 4.533703 6.197535 6.290081 4.995984 3.550824 2.767186 4.436424 5.228505 5.267517 5.107809 6.286499 5.076909 5.081437 6.155993 4.889446 5.315649 6.348850 5.244375 5.423463 2.179898 2.754469 3.123881 3.762534 2.532114 1.096173 0.000000 2.719629 2.705487 3.537510 4.217514 4.223141 3.552317 2.756059 5.381132 5.113328 4.085218 5.866603 5.326389 6.101681 6.867290 6.049628 4.271322 2.957666 4.432918 5.420756 5.302921 5.649675 6.408254 5.312661 5.167236 6.333156 5.486067 4.796114 5.892438 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5.175368 6.164678 5.752124 4.996397 3.804669 6.226959 5.945451 4.111666 2.590741 1.225290 2.321523 2.757086 3.115998 2.443430 3.777898 2.901782 3.409219 3.852925 2.576420 3.708275 4.502864 4.094152 4.039798 2.314985 2.647705 3.701220 2.916657 2.361574 3.024056 2.733516 3.582840 3.932495 3.676784 3.933235 4.480347 4.124437 0.000000 0.5741908 0.2665434 0.2581015 1 -742.518569917 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) 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 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 3.63D-14 1.00D-09 XBig12= 1.40D+02 4.81D+00. AX will form 65 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 3.63D-14 1.00D-09 XBig12= 1.37D+01 5.19D-01. 132 vectors produced by pass 2 Test12= 3.63D-14 1.00D-09 XBig12= 3.60D-01 1.29D-01. 132 vectors produced by pass 3 Test12= 3.63D-14 1.00D-09 XBig12= 4.36D-03 7.84D-03. 132 vectors produced by pass 4 Test12= 3.63D-14 1.00D-09 XBig12= 3.77D-05 6.52D-04. 132 vectors produced by pass 5 Test12= 3.63D-14 1.00D-09 XBig12= 2.81D-07 4.22D-05. 132 vectors produced by pass 6 Test12= 3.63D-14 1.00D-09 XBig12= 1.83D-09 2.66D-06. 49 vectors produced by pass 7 Test12= 3.63D-14 1.00D-09 XBig12= 1.09D-11 2.52D-07. 4 vectors produced by pass 8 Test12= 3.63D-14 1.00D-09 XBig12= 6.45D-14 1.93D-08. 3 vectors produced by pass 9 Test12= 3.63D-14 1.00D-09 XBig12= 4.26D-16 1.48D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 980 with 135 vectors. Isotropic polarizability for W= 0.000000 276.15 Bohr**3. 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205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|19 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|32 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 H 1S|2S|3S|4S|5PX|5PY|5PZ|35 H 1S|2S|3S|4S|5PX|5PY|5PZ|36 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|37 H 1S|2S|3S|4S|5PX|5PY|5PZ|38 H 1S|2S|3S|4S|5PX|5PY|5PZ|39 H 1S|2S|3S|4S|5PX|5PY|5PZ|40 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|41 H 1S|2S|3S|4S|5PX|5PY|5PZ|42 H 1S|2S|3S|4S|5PX|5PY|5PZ|43 H 1S|2S|3S|4S|5PX|5PY|5PZ|44 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10442 0.88458 0.22627 0.23877 0.17298 0.75243 0.51563 0.52605 0.43386 0.46465 0.21694 0.20635 0.38325 -0.22882 0.07512 -0.08606 0.02324 0.00432 0.00560 0.00769 0.01572 0.02602 1.10469 0.88445 0.23774 0.23194 0.14353 0.76886 0.55078 0.52769 0.36728 0.53318 0.23561 0.18674 0.32214 -0.28244 0.12657 -0.04267 -0.09811 0.00423 0.00779 0.00941 0.01949 0.01631 1.10455 0.88475 0.23676 0.21506 0.16963 0.76359 0.54224 0.50002 0.43820 0.42992 0.22127 0.09210 0.35308 0.11112 0.18173 0.41175 0.21966 0.00585 0.01026 0.01352 0.03084 0.03552 1.10438 0.88481 0.23296 0.23401 0.17116 0.75706 0.53172 0.53289 0.44485 0.39525 0.16336 0.18325 0.35906 -0.30384 0.21460 -0.24179 -0.11122 0.00504 0.00901 0.01199 0.02181 0.02368 1.10436 0.88469 0.23531 0.22839 0.17932 0.74960 0.52048 0.51965 0.45063 0.45044 0.22552 0.17572 0.38805 0.09542 0.01643 -0.13746 0.04866 0.00406 0.00695 0.00852 0.01909 0.01965 1.10442 0.88463 0.24292 0.22733 0.16794 0.75492 0.53726 0.51330 0.42717 0.45348 0.15411 0.25359 0.37012 0.12806 0.07379 0.08071 0.02893 0.00377 0.01324 0.00395 0.02323 0.01641 0.27644 0.48405 0.07950 -0.05237 0.01272 0.00628 0.00588 1.10445 0.88463 0.22968 0.24143 0.16535 0.75972 0.52269 0.53280 0.42140 0.44936 0.22520 0.18045 0.35201 -0.39561 0.08525 -0.07137 0.03990 0.00422 0.00586 0.01077 0.01699 0.02251 0.27268 0.49778 0.05879 -0.03422 0.01136 0.00689 0.00665 0.27334 0.50029 0.04825 -0.05099 0.00437 0.01376 0.00612 1.10436 0.88467 0.22943 0.23855 0.17580 0.75050 0.51994 0.52891 0.44575 0.46527 0.23207 0.17964 0.38040 0.35976 0.07217 0.05323 0.00997 0.00440 0.00531 0.00872 0.01599 0.02164 1.10449 0.88463 0.23392 0.23006 0.16891 0.75993 0.51294 0.52261 0.42781 0.45251 0.08952 0.24578 0.34851 -0.31197 0.00151 0.08941 0.03014 0.00475 0.01680 0.00546 0.03753 0.02423 0.27253 0.49583 0.04482 -0.03687 0.01171 0.00694 0.00570 0.27214 0.49709 0.03875 -0.03925 0.01161 0.00696 0.00611 0.27470 0.49934 0.04426 -0.05979 0.00306 0.01385 0.00547 1.09564 0.89548 0.30245 0.25961 0.20443 0.89064 0.66054 0.58892 0.48204 0.78753 0.33409 0.29249 0.42171 -0.22192 -0.15800 -0.05764 -0.07093 0.00382 0.00617 0.00514 0.01316 0.00740 1.13199 0.85490 0.15226 0.17042 0.16222 0.58443 0.35090 0.37827 0.36087 0.12805 0.05934 0.17385 0.06965 0.26080 0.19153 0.34457 0.18500 0.02464 0.02242 0.01579 0.01968 0.01862 1.10450 0.88510 0.19876 0.19261 0.22207 0.72577 0.48436 0.47560 0.53185 0.54014 0.27610 0.24055 0.36464 -0.35016 -0.02830 -0.09276 -0.00006 0.01061 0.01202 0.01626 0.01357 0.01649 1.10435 0.88485 0.21481 0.21467 0.20891 0.73963 0.50705 0.50726 0.49621 0.47464 0.30990 0.33630 0.31181 0.04568 -0.01634 0.04246 0.00442 0.01342 0.00787 0.00780 0.01090 0.00847 0.27323 0.47777 0.08178 -0.01794 0.01091 0.00644 0.00495 0.27292 0.47447 0.07364 -0.02634 0.00494 0.01042 0.00654 0.27281 0.48646 0.10797 -0.00095 0.00592 0.00491 0.01063 1.10435 0.88487 0.21315 0.21362 0.21183 0.73912 0.50601 0.50505 0.49936 0.47488 0.28161 0.33130 0.33963 0.16637 0.01678 0.00921 0.01945 0.00744 0.01224 0.00980 0.00968 0.00963 0.27427 0.48115 0.10266 -0.00466 0.00822 0.00733 0.00697 0.27272 0.48501 0.10436 0.00264 0.00544 0.00510 0.01099 0.27322 0.47422 0.07354 -0.00939 0.00479 0.01002 0.00704 1.10434 0.88484 0.21408 0.21597 0.20968 0.73753 0.50379 0.51013 0.49765 0.47997 0.34781 0.29158 0.33129 0.12790 0.03193 0.00623 0.02067 0.01044 0.00976 0.00896 0.00544 0.01372 0.27259 0.48376 0.10386 -0.00535 0.00634 0.00489 0.01030 0.27434 0.47666 0.09841 0.00247 0.00755 0.00760 0.00747 0.27370 0.47432 0.08233 -0.00857 0.01123 0.00629 0.00514 1.10451 0.88512 0.20111 0.19580 0.21555 0.72543 0.49032 0.48166 0.51998 0.54572 0.28599 0.24897 0.34241 -0.33270 -0.04741 -0.14751 0.04366 0.01155 0.01533 0.01186 0.01001 0.01935 1.10436 0.88485 0.21324 0.21471 0.21033 0.74046 0.50493 0.50705 0.49780 0.47360 0.31337 0.30481 0.32441 0.16659 0.03862 -0.01182 0.00082 0.00586 0.01557 0.00846 0.00657 0.01207 0.27291 0.48664 0.11310 0.00659 0.00649 0.00558 0.00942 0.27455 0.47861 0.09970 0.01586 0.00831 0.00565 0.00909 0.27309 0.47677 0.07526 -0.00586 0.00728 0.00941 0.00531 1.10435 0.88487 0.21535 0.21428 0.20893 0.73920 0.50765 0.50535 0.49696 0.47469 0.30920 0.35129 0.30242 0.14271 0.00440 0.02412 0.03309 0.01252 0.01154 0.00611 0.00278 0.01577 0.27259 0.47716 0.07081 -0.02282 0.00754 0.00945 0.00483 0.27362 0.47722 0.07119 0.00380 0.00752 0.00945 0.00554 0.27279 0.48567 0.10154 -0.00467 0.00657 0.00525 0.00965 1.10435 0.88482 0.21244 0.21353 0.21259 0.73896 0.50225 0.50597 0.50054 0.47300 0.32419 0.29724 0.33578 0.05038 0.01476 0.00471 0.01520 0.00521 0.01517 0.00959 0.00740 0.01143 0.27409 0.47899 0.09901 -0.01640 0.00855 0.00529 0.00869 0.27254 0.48338 0.10423 -0.00742 0.00624 0.00532 0.00997 0.27440 0.48259 0.10165 0.00578 0.00737 0.00900 0.00608 0.26618 0.51748 0.32509 -0.06047 0.00231 0.00690 0.00223 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 C C C C C C H C H H C C H H H N B C C H H H C H H H C H H H C C H H H C H H H C H H H H 0.030981 0.144780 -0.971428 0.375939 -0.193460 -0.463275 0.187494 0.212316 0.180071 0.204852 -0.686477 0.120524 0.199329 0.206579 0.219109 0.257220 -0.660203 0.160292 -0.435057 0.162845 0.183409 0.112242 -0.565373 0.124064 0.113751 0.166561 -0.563711 0.123608 0.125505 0.155565 0.173274 -0.536674 0.099265 0.108242 0.158734 -0.567592 0.180433 0.151650 0.123197 -0.439522 0.141783 0.125757 0.113118 -0.059716 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 8 11 12 16 17 18 19 23 27 31 32 36 40 C C C C C C C C C N B C C C C C C C C 0.218475 0.144780 -0.971428 0.375939 -0.013388 -0.258423 0.411644 -0.479898 0.339633 0.257220 -0.719919 0.160292 0.023439 -0.160997 -0.159033 0.173274 -0.170433 -0.112312 -0.058864 -1.00000 321.436 -16.003 288.333 -2.257 -9.499 218.686 283.804 -14.278 291.588 -1.412 -14.783 207.275 -10.0839 -0.0003 0.0001 0.0002 20.2707 28.0237 47.7464 77.3579 84.7074 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 47.6781 76.0895 83.1687 98.0524 140.9912 160.1948 175.0862 188.2905 229.8756 244.7618 249.8793 265.3424 276.4571 279.9745 291.1438 305.3336 323.5632 333.4165 344.0326 391.4958 398.8983 420.0311 427.4063 429.9077 434.4277 445.6642 492.7009 499.6680 531.4791 532.9094 550.0784 582.1797 638.8209 677.0569 723.5741 738.1246 755.3795 774.4737 821.5760 824.7519 849.2019 851.1608 875.1300 893.8559 929.9570 941.3959 944.5761 947.9633 953.0428 953.7717 958.9537 968.2315 996.6872 999.7360 1004.9795 1018.5065 1034.9211 1042.2893 1051.2267 1054.7508 1096.5511 1107.5531 1151.9149 1171.0805 1174.0128 1210.6973 1218.8422 1222.6583 1226.6775 1230.1497 1232.3430 1248.5295 1254.4622 1273.4187 1337.1946 1379.8926 1381.7130 1385.5046 1392.0171 1394.3066 1410.4653 1415.9343 1420.6616 1459.7172 1472.1003 1477.3217 1481.5708 1489.2250 1490.5915 1491.2843 1493.2557 1497.9686 1506.5536 1512.4044 1517.3802 1522.9404 1545.0743 1554.5374 1620.5073 1659.1074 1681.7818 2384.3110 2965.2156 2966.0834 2967.9430 2969.3288 2975.4680 2980.4951 3054.4254 3058.3244 3061.0553 3067.6120 3069.6094 3073.3326 3095.2748 3100.4214 3103.7717 3110.8081 3111.2866 3120.7700 3128.4956 3159.0788 3166.5737 3179.5546 3201.1510 3202.8500 4.0435 4.1877 2.6857 2.7505 4.2325 3.7228 3.8793 3.7500 1.4771 1.7808 1.8674 2.1004 1.9859 2.0048 2.0668 1.3956 1.4711 1.1590 1.2393 2.2676 2.2563 1.6973 2.6956 2.4451 3.2250 2.0720 2.7954 2.4578 5.4818 2.8963 4.3031 3.5537 6.2618 3.6959 4.2863 4.8139 1.5343 2.1885 1.4568 5.0059 3.3264 4.7899 2.8681 2.7663 1.4218 1.6280 1.7428 1.4514 1.5306 1.3246 1.4181 1.4227 1.4579 2.3571 1.3552 1.4981 1.3911 1.4405 1.6286 1.9878 1.9088 1.5886 1.3194 1.3781 1.3904 2.6061 2.2782 2.1402 2.4725 2.5956 2.5409 1.9239 2.1785 1.7409 2.7421 1.2450 1.2470 1.2478 1.3164 4.1031 1.2319 1.7706 1.2110 2.0727 1.0531 1.0549 1.0490 1.0620 1.1046 1.2982 1.3846 1.1617 1.0680 1.0590 1.0546 1.0512 3.7187 1.0571 6.8591 5.4836 6.5930 1.0820 1.0520 1.0549 1.0547 1.0524 1.0548 1.0545 1.0818 1.0819 1.0786 1.0799 1.0782 1.0788 1.1013 1.1006 1.0979 1.0983 1.0977 1.0967 1.0890 1.0851 1.0889 1.0952 1.0968 1.0908 0.0054 0.0143 0.0109 0.0156 0.0496 0.0563 0.0701 0.0783 0.0460 0.0629 0.0687 0.0871 0.0894 0.0926 0.1032 0.0767 0.0907 0.0759 0.0864 0.2048 0.2115 0.1764 0.2901 0.2663 0.3586 0.2425 0.3998 0.3615 0.9123 0.4846 0.7671 0.7096 1.5056 0.9982 1.3222 1.5453 0.5158 0.7734 0.5794 2.0062 1.4133 2.0446 1.2942 1.3022 0.7245 0.8501 0.9162 0.7685 0.8191 0.7099 0.7684 0.7858 0.8533 1.3881 0.8064 0.9156 0.8779 0.9220 1.0604 1.3029 1.3523 1.1481 1.0315 1.1135 1.1291 2.2507 1.9940 1.8850 2.1920 2.3142 2.2735 1.7670 2.0199 1.6633 2.8888 1.3967 1.4027 1.4112 1.5029 4.6998 1.4439 2.0916 1.4401 2.6021 1.3446 1.3565 1.3566 1.3877 1.4460 1.7010 1.8191 1.5359 1.4282 1.4271 1.4306 1.4365 5.2304 1.5051 10.6125 8.8933 10.9869 3.6240 5.4498 5.4682 5.4736 5.4669 5.5020 5.5191 5.9465 5.9621 5.9547 5.9871 5.9859 6.0034 6.2165 6.2336 6.2313 6.2621 6.2606 6.2931 6.2799 6.3806 6.4332 6.5233 6.6218 6.5926 2.2378 0.2342 0.2873 0.1572 1.4737 0.9033 0.3421 4.4179 0.6326 0.4479 0.0801 0.2804 0.1043 2.1808 0.5730 0.0047 0.3902 0.1478 0.0046 0.8313 1.2321 0.2576 1.3198 0.6718 1.1750 0.4144 0.0585 0.5162 0.8633 0.6882 0.0951 2.9714 15.3053 2.2918 1.4035 0.7929 3.9185 9.2899 97.9584 4.5794 5.9279 15.0077 7.8701 35.0773 0.1787 0.7508 2.9003 0.1508 1.2719 1.8675 1.7696 0.0113 5.3511 15.5226 3.1793 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