Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 15-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 46 46 92 93 458 (5D, 7F) def2SVP 132 132 C1[X(C21H22BIN)] C1[X(C21H22BIN)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 403.9468699999999 0 2 AuxInfo=1/0/N:2,20,23,16,18,1,3,17,19,45,43,5,4,14,15,12,13,28,11;31,35,39,30,29/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3;/rA:46nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHBICCHHHCHHHCHHHC3HC3H/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;;s29;s30;s31;s31;s31;s30;s35;s35;s35;s30;s39;s39;s39;s13s18;s43;s12s16;s45;/rC:2.3122,3.3409,.6632;2.7863,3.58,-.6372;2.0228,3.0934,-1.7119;.8561,2.4045,-1.4885;1.1433,2.6491,.8659;2.8609,3.6978,1.536;3.7143,4.1266,-.8073;2.3413,3.2504,-2.7435;.2217,2.003,-2.2822;.7289,2.4296,1.8525;.3995,2.1655,-.2006;-1.7806,.8139,-1.0539;-1.398,.9296,1.3906;-2.7803,.0863,-.3566;-2.55,.152,1.1006;-2.7094,.271,-3.0694;-3.7696,-.5689,-1.076;-1.6524,.5755,3.6352;-3.259,-.4251,2.1447;-3.7283,-.4706,-2.469;-2.6665,.355,-4.1606;-4.5545,-1.1459,-.5798;-2.7943,-.2036,3.4436;-1.2772,.7547,4.6485;-4.1478,-1.0359,1.9664;-4.4781,-.9654,-3.0889;-3.3103,-.6324,4.3046;-.7988,1.4026,.0198;.7887,-1.9318,-.711;2.495,-1.4328,.6134;1.9204,-.9527,1.9402;1.2965,-.0563,1.8266;1.3144,-1.7299,2.4274;2.7575,-.6998,2.614;3.322,-2.701,.7909;3.7142,-3.0703,-.1673;4.1805,-2.4723,1.446;2.7391,-3.5045,1.263;3.2989,-.3373,-.0769;2.6987,.5665,-.2452;4.1491,-.062,.5709;3.7005,-.6738,-1.0433;-.9617,1.1338,2.6394;-.0848,1.7323,2.7731;-1.7523,.9026,-2.388;-.9661,1.4734,-2.8363; /usr/local/CompChem/Gaussian/g16/g16 Output=24_tBuI_a.log chk=24_tBuI_a.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 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 12 12 12 12 12 1 1 1 1 1 14 12 12 12 12 12 12 12 12 12 1 1 12 1 1 1 1 11 127 12 12 1 1 1 12 1 1 1 12 1 1 1 12 1 12 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 126.9004000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 0 0 0 0 0 1 1 1 1 1 2 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 3 5 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 2 2 3 3 4 4 5 5 10 11 12 12 12 13 13 13 14 14 15 16 16 16 17 17 18 18 18 19 19 20 23 29 30 30 30 31 31 31 32 35 35 35 39 39 39 43 45 2 5 6 3 7 4 8 9 11 10 11 32 28 14 28 45 15 28 43 15 17 19 20 21 45 20 22 23 24 43 23 25 26 27 30 31 35 39 32 33 34 44 36 37 38 40 41 42 44 46 1.4046 1.3733 1.091 1.4053 1.0903 1.3731 1.091 1.0925 1.3872 1.0924 1.3873 2.55 1.4376 1.4196 1.5696 1.3373 1.4198 1.569 1.3385 1.4768 1.3876 1.3877 1.3959 1.0953 1.3339 1.3971 1.0932 1.3956 1.0953 1.3343 1.3972 1.0931 1.0915 1.0915 2.2169 1.5235 1.5244 1.5241 1.0981 1.0994 1.1039 2.4501 1.0993 1.1038 1.0993 1.0979 1.1038 1.0993 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 2 2 5 1 1 3 2 2 4 3 3 9 1 1 10 5 4 4 5 14 14 28 15 15 28 12 12 15 13 13 14 20 20 21 14 14 20 23 23 24 15 15 23 16 16 17 18 18 19 11 11 12 29 29 29 31 31 35 30 30 30 32 32 33 10 10 31 30 30 30 36 36 37 30 30 30 40 40 41 13 13 18 32 12 12 16 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 28 28 28 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 35 35 35 35 35 35 39 39 39 39 39 39 43 43 43 44 45 45 45 5 6 6 3 7 7 4 8 8 9 11 11 10 11 11 32 5 28 28 28 45 45 28 43 43 15 17 17 14 19 19 21 45 45 20 22 22 24 43 43 23 25 25 17 26 26 19 27 27 12 13 13 31 35 39 35 39 39 32 33 34 33 34 34 31 44 44 36 37 38 37 38 38 40 41 42 41 42 42 18 44 44 43 16 46 46 120.6451 121.0107 118.3442 117.753 121.1325 121.1144 120.7259 120.9692 118.3048 124.0196 121.1421 114.8381 123.8782 121.2267 114.8939 95.8676 118.5046 120.5448 120.9299 107.2606 122.6127 130.1159 107.2508 122.5872 130.1376 110.6141 119.3047 130.073 110.6359 119.2535 130.105 119.8566 123.7523 116.391 117.5524 121.718 120.7292 119.9052 123.6929 116.4018 117.6169 121.6758 120.7069 119.1985 119.8725 120.9289 119.2241 119.8605 120.9152 127.9914 127.7568 104.2258 107.5155 107.4517 107.2888 111.4257 111.524 111.3806 112.4167 111.782 108.5311 108.0472 107.8737 108.0301 157.1128 32.7464 151.1975 111.809 108.5846 111.7435 108.029 108.5375 107.9999 111.8874 108.6475 111.7659 107.7999 108.4812 108.1142 117.6253 117.9703 124.4044 90.3154 117.5787 117.9634 124.4578 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 5 5 6 6 2 2 6 6 1 1 7 7 2 2 8 8 3 3 9 9 1 11 1 1 10 10 5 5 4 4 5 5 28 28 45 45 14 14 45 45 14 14 28 28 28 28 43 43 15 15 43 43 15 15 28 28 12 12 17 17 12 12 15 15 13 13 14 14 21 21 45 45 20 20 21 21 14 14 22 22 24 24 43 43 23 23 24 24 15 15 25 25 29 29 29 35 35 35 39 39 39 29 29 29 31 31 31 39 39 39 29 29 29 31 31 31 35 35 35 30 30 33 33 34 34 10 31 13 18 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 32 32 43 43 2 2 2 2 5 5 5 5 3 3 3 3 4 4 4 4 11 11 11 11 10 10 11 11 11 11 32 32 28 28 28 28 14 14 14 14 28 28 28 28 45 45 45 45 15 15 15 15 28 28 28 28 43 43 43 43 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 45 45 45 45 20 20 20 20 23 23 23 23 43 43 43 43 23 23 23 23 31 31 31 31 31 31 31 31 31 35 35 35 35 35 35 35 35 35 39 39 39 39 39 39 39 39 39 32 32 32 32 32 32 44 44 44 44 3 7 3 7 10 11 10 11 4 8 4 8 9 11 9 11 5 28 5 28 32 32 4 28 4 28 31 44 12 13 12 13 15 17 15 17 11 13 11 13 16 46 16 46 14 19 14 19 11 12 11 12 18 44 18 44 13 19 13 19 20 22 20 22 23 25 23 25 17 26 17 26 12 46 12 46 16 26 16 26 19 27 19 27 13 44 13 44 18 27 18 27 32 33 34 32 33 34 32 33 34 36 37 38 36 37 38 36 37 38 40 41 42 40 41 42 40 41 42 10 44 10 44 10 44 43 43 32 32 0.2551 -179.8802 -179.7912 0.0736 179.7063 0.1102 -0.2486 -179.8447 -0.2159 179.9212 179.9193 0.0565 -179.9968 -0.1897 -0.1304 179.6767 0.5511 -177.8107 -179.6251 2.0132 -107.1216 72.4977 -0.5117 177.8435 179.858 -1.7868 82.2491 -158.926 -3.5079 174.3392 178.1704 -3.9825 0.4702 -178.5905 179.3806 0.3199 177.2738 -0.9704 -1.526 -179.7702 -0.1932 179.8033 178.4462 -1.5574 -0.9144 178.3071 -179.2865 -0.065 -177.11 1.1398 1.0958 179.3456 -0.0198 179.9821 -177.986 2.0158 0.2903 -178.8217 179.2198 0.1078 -0.2084 179.5898 -179.0595 0.7388 0.121 -179.6394 179.1685 -0.5919 179.9813 0.0766 0.1308 -179.7739 -0.033 179.9708 -179.8882 0.1156 -0.0006 179.9031 -179.801 0.1027 -179.8791 -0.0223 0.0145 179.8712 0.0453 -179.9567 179.9422 -0.0597 -0.0978 -179.953 179.665 -0.1902 -60.7954 60.9222 179.9667 -178.2906 -56.5729 62.4716 56.5573 178.275 -62.6805 60.7158 179.8098 -61.1719 178.2495 -62.6564 56.3618 -56.5184 62.5756 -178.4061 60.3882 179.2871 -61.4992 -57.1016 61.7973 -178.989 177.7212 -63.3799 55.8339 -97.7797 -177.3954 138.4001 58.7844 21.8413 -57.7744 132.9726 -92.0361 -70.7858 109.2162 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 483 A 458 A 796 483 2280.9099861727 46 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 61 out of a maximum of 275 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00015 0.00209 0.00217 0.00275 0.00382 0.00440 0.00455 0.00681 0.00875 0.01203 0.01495 0.01619 0.01699 0.01792 0.01820 0.01900 0.01939 0.02028 0.02046 0.02086 0.02126 0.02140 0.02161 0.02170 0.02192 0.02201 0.02234 0.02243 0.02270 0.02296 0.02306 0.02477 0.02549 0.02580 0.02737 0.02929 0.03756 0.04192 0.04315 0.04990 0.05416 0.05433 0.05812 0.05821 0.06580 0.07014 0.07607 0.08963 0.09504 0.10298 0.11186 0.13200 0.15185 0.15435 0.15661 0.15823 0.15966 0.15991 0.15993 0.15998 0.16001 0.16002 0.16005 0.16010 0.16019 0.16041 0.16046 0.16071 0.16112 0.16673 0.18256 0.19826 0.21032 0.21288 0.21899 0.21975 0.22408 0.22624 0.22719 0.23354 0.23899 0.24360 0.24830 0.25144 0.25652 0.29492 0.29903 0.30288 0.30725 0.32615 0.33255 0.33267 0.33271 0.33718 0.33756 0.33763 0.33780 0.33833 0.34032 0.34207 0.34291 0.34413 0.34457 0.34469 0.34611 0.34642 0.34698 0.34704 0.34768 0.34864 0.36404 0.36785 0.37653 0.39653 0.40038 0.41365 0.42815 0.43564 0.44902 0.45223 0.45634 0.45839 0.46434 0.46893 0.48278 0.49213 0.50359 0.50682 0.53370 0.55102 0.56403 0.58651 -4.42369403e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 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 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2.13420 2.01762 2.12926 2.13541 2.01737 1.25513 2.03332 2.12030 2.12887 1.85638 2.06393 2.36152 1.85231 2.06038 2.36657 1.93877 2.11954 2.22479 1.94167 2.12030 2.22108 2.09235 2.09936 2.09147 2.08030 2.10918 2.09368 2.09314 2.09886 2.09118 2.08180 2.10785 2.09350 2.09914 2.09304 2.09095 2.09828 2.09334 2.09154 2.22289 2.22582 1.83417 1.87380 1.87417 1.87813 1.94643 1.93950 1.94768 1.94328 1.95851 1.89542 1.89055 1.88326 1.89072 2.80755 0.74486 2.11514 1.95105 1.89588 1.94975 1.88537 1.89428 1.88534 1.94982 1.89493 1.95152 1.88303 1.89669 1.88558 2.10664 2.11598 2.06043 1.75658 2.10357 2.11386 2.06566 0.00332 3.13892 -3.11923 0.01637 -3.07833 0.00947 0.04473 3.13253 -0.00998 -3.12804 3.13760 0.01955 -3.06517 0.00419 0.05353 3.12290 0.00822 -3.09441 3.08189 -0.02073 -1.85266 1.33931 -0.01505 3.08736 3.07597 -0.10480 2.70742 -2.92401 -0.35533 2.75554 2.82738 -0.34493 -0.00099 3.12771 -3.09501 0.03368 3.08791 -0.02844 -0.11326 3.05356 -0.02945 3.09738 -3.10613 0.02070 -0.05101 3.07407 -3.11218 0.01290 -3.06807 0.04823 -0.02797 3.08833 -0.01528 3.10840 -3.04636 0.07733 0.03459 -3.08932 -3.09314 0.06614 -0.01361 3.13668 3.11282 -0.02007 -0.00152 -3.13451 3.12074 -0.01225 -3.12426 0.00655 0.01508 -3.13730 0.00576 -3.12147 -3.13808 0.01787 -0.01107 3.14130 3.12190 -0.00891 -3.13310 0.00136 0.00534 3.13980 0.00648 -3.11776 -3.13826 0.02069 -0.00773 3.14099 3.12534 -0.00913 -1.09957 1.02288 3.11250 3.13510 -1.02563 1.06399 0.94989 3.07234 -1.12123 1.06184 3.14054 -1.06477 3.11013 -1.09435 0.98353 -0.99240 1.08630 -3.11900 1.06671 3.14117 -1.06340 -0.98011 1.09434 -3.11022 3.11856 -1.09017 0.98845 -3.03928 2.74250 1.08239 0.58100 -0.96089 -1.46229 1.97469 -1.40152 -0.98884 2.13530 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.000989 0.000214 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.167426e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 2 2 3 3 4 4 5 5 10 11 12 12 12 13 13 13 14 14 15 16 16 16 17 17 18 18 18 19 19 20 23 29 30 30 30 31 31 31 32 35 35 35 39 39 39 43 45 2 5 6 3 7 4 8 9 11 10 11 32 28 14 28 45 15 28 43 15 17 19 20 21 45 20 22 23 24 43 23 25 26 27 30 31 35 39 32 33 34 44 36 37 38 40 41 42 44 46 1.4088 1.3693 1.0914 1.4098 1.0896 1.3687 1.0913 1.0863 1.3962 1.0866 1.3963 2.831 1.4418 1.4163 1.5776 1.3969 1.4175 1.5796 1.3976 1.4827 1.3902 1.3902 1.3934 1.0923 1.3985 1.3977 1.0926 1.3933 1.0923 1.3983 1.3973 1.0926 1.0924 1.0924 2.2171 1.5231 1.5242 1.524 1.098 1.0991 1.1039 2.5731 1.0993 1.1038 1.0993 1.0991 1.1039 1.0994 1.0924 1.0925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 2 2 5 1 1 3 2 2 4 3 3 9 1 1 10 5 4 4 5 14 14 28 15 15 28 12 12 15 13 13 14 20 20 21 14 14 20 23 23 24 15 15 23 16 16 17 18 18 19 11 11 12 29 29 29 31 31 35 30 30 30 32 32 33 10 10 31 30 30 30 36 36 37 30 30 30 40 40 41 13 13 18 32 12 12 16 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 28 28 28 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 35 35 35 35 35 35 39 39 39 39 39 39 43 43 43 44 45 45 45 5 6 6 3 7 7 4 8 8 9 11 11 10 11 11 32 5 28 28 28 45 45 28 43 43 15 17 17 14 19 19 21 45 45 20 22 22 24 43 43 23 25 25 17 26 26 19 27 27 12 13 13 31 35 39 35 39 39 32 33 34 33 34 34 31 44 44 36 37 38 37 38 38 40 41 42 41 42 42 18 44 44 43 16 46 46 120.9476 120.9008 118.143 116.8903 121.553 121.5557 121.0246 120.9056 118.0565 121.9996 122.2805 115.601 121.9977 122.3496 115.5869 71.9012 116.5011 121.4837 121.976 106.3627 118.2549 135.3044 106.1299 118.0516 135.5935 111.0829 121.4406 127.4717 111.2495 121.4837 127.259 119.8825 120.2839 119.8335 119.1925 120.8462 119.9594 119.9281 120.2548 119.8168 119.2787 120.7703 119.9491 120.2725 119.9222 119.8025 120.2232 119.9394 119.8362 127.3616 127.5308 105.09 107.3607 107.3831 107.6081 111.5224 111.1256 111.5939 111.3409 112.2138 108.6 108.3207 107.9032 108.3303 160.8369 42.6779 121.1634 111.787 108.6258 111.7127 108.0238 108.5342 108.0221 111.715 108.5718 111.8138 107.8902 108.6727 108.0356 120.7017 121.2354 118.0552 100.647 120.5257 121.1155 118.3536 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 5 5 6 6 2 2 6 6 1 1 7 7 2 2 8 8 3 3 9 9 1 11 1 1 10 10 5 5 4 4 5 5 28 28 45 45 14 14 45 45 14 14 28 28 28 28 43 43 15 15 43 43 15 15 28 28 12 12 17 17 12 12 15 15 13 13 14 14 21 21 45 45 20 20 21 21 14 14 22 22 24 24 43 43 23 23 24 24 15 15 25 25 29 29 29 35 35 35 39 39 39 29 29 29 31 31 31 39 39 39 29 29 29 31 31 31 35 35 35 30 30 33 33 34 34 10 31 13 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 32 32 43 2 2 2 2 5 5 5 5 3 3 3 3 4 4 4 4 11 11 11 11 10 10 11 11 11 11 32 32 28 28 28 28 14 14 14 14 28 28 28 28 45 45 45 45 15 15 15 15 28 28 28 28 43 43 43 43 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 45 45 45 45 20 20 20 20 23 23 23 23 43 43 43 43 23 23 23 23 31 31 31 31 31 31 31 31 31 35 35 35 35 35 35 35 35 35 39 39 39 39 39 39 39 39 39 32 32 32 32 32 32 44 44 44 3 7 3 7 10 11 10 11 4 8 4 8 9 11 9 11 5 28 5 28 32 32 4 28 4 28 31 44 12 13 12 13 15 17 15 17 11 13 11 13 16 46 16 46 14 19 14 19 11 12 11 12 18 44 18 44 13 19 13 19 20 22 20 22 23 25 23 25 17 26 17 26 12 46 12 46 16 26 16 26 19 27 19 27 13 44 13 44 18 27 18 27 32 33 34 32 33 34 32 33 34 36 37 38 36 37 38 36 37 38 40 41 42 40 41 42 40 41 42 10 44 10 44 10 44 43 43 32 0.1897 179.8465 -178.7201 0.9367 -176.3772 0.5426 2.5618 179.4816 -0.5715 -179.2232 179.7717 1.12 -175.6203 0.2404 3.0688 178.9295 0.4697 -177.2964 176.5776 -1.1885 -106.1548 76.7301 -0.8616 176.8926 176.2423 -6.0035 155.1407 -167.5381 -20.363 157.8783 161.9939 -19.7649 -0.0565 179.2034 -177.33 1.9299 176.9259 -1.6296 -6.4894 174.9551 -1.6877 177.4667 -177.967 1.1874 -2.9223 176.1314 -178.3126 0.7411 -175.7891 2.7632 -1.6066 176.9457 -0.8762 178.0939 -174.5418 4.4284 1.9814 -177.0047 -177.223 3.7909 -0.7794 179.7195 178.3505 -1.1507 -0.0883 -179.5948 178.8037 -0.7029 -179.007 0.3747 0.8641 -179.7543 0.3303 -178.8471 -179.7986 1.024 -0.6344 179.9832 178.8712 -0.5111 -179.512 0.0787 0.307 179.8977 0.3707 -178.6315 -179.8102 1.1876 -0.4428 179.9661 179.0679 -0.5232 -62.9952 58.6114 178.338 179.6327 -58.7607 60.9659 54.4289 176.0355 -64.2379 60.8402 179.9411 -61.0053 178.1988 -62.7003 56.3533 -56.8582 62.2426 -178.7038 61.1162 179.9737 -60.9295 -56.1571 62.7003 -178.2029 178.6792 -62.4634 56.6334 -174.1637 157.1318 61.9921 33.2875 -55.0802 -83.7847 113.1393 -80.3097 -56.6416 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D2 -0.0442586754 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 403.9468699999999 AuxInfo=1/0/N:2,20,23,16,18,1,3,17,19,45,43,5,4,14,15,12,13,28,11;31,35,39,30,29/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3;/rA:46nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHBICCHHHCHHHCHHHC3HC3H/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;;s29;s30;s31;s31;s31;s30;s35;s35;s35;s30;s39;s39;s39;s13s18;s43;s12s16;s45;/rC:2.3122,3.3409,.6632;2.7863,3.58,-.6372;2.0228,3.0934,-1.7119;.8561,2.4045,-1.4885;1.1433,2.6491,.8659;2.861,3.6978,1.536;3.7143,4.1266,-.8073;2.3413,3.2504,-2.7434;.2217,2.003,-2.2822;.7289,2.4296,1.8525;.3995,2.1655,-.2006;-1.7806,.8139,-1.0539;-1.398,.9296,1.3906;-2.7803,.0863,-.3566;-2.55,.1519,1.1007;-2.7094,.271,-3.0694;-3.7697,-.5689,-1.076;-1.6524,.5755,3.6352;-3.259,-.4252,2.1447;-3.7283,-.4706,-2.469;-2.6665,.355,-4.1606;-4.5545,-1.1459,-.5798;-2.7943,-.2036,3.4436;-1.2772,.7547,4.6485;-4.1478,-1.036,1.9664;-4.4781,-.9654,-3.0889;-3.3103,-.6324,4.3046;-.7988,1.4026,.0198;.7887,-1.9318,-.711;2.495,-1.4328,.6134;1.9204,-.9527,1.9402;1.2965,-.0563,1.8266;1.3144,-1.7299,2.4274;2.7575,-.6998,2.614;3.322,-2.701,.7909;3.7142,-3.0703,-.1673;4.1805,-2.4723,1.446;2.7391,-3.5045,1.263;3.2989,-.3373,-.0769;2.6987,.5665,-.2452;4.1491,-.062,.5709;3.7005,-.6738,-1.0433;-.9617,1.1338,2.6394;-.0848,1.7323,2.7731;-1.7522,.9026,-2.388;-.9661,1.4735,-2.8363; 0.000000 1.404630 0.000000 2.405438 1.405280 0.000000 2.761653 2.414979 1.373131 0.000000 1.373324 2.413609 2.759726 2.384453 0.000000 1.091040 2.177716 3.408380 3.852236 2.121115 0.000000 2.178394 1.090318 2.178791 3.405682 3.404781 2.530448 0.000000 3.407938 2.177792 1.090953 2.120442 3.850237 4.334045 2.530080 0.000000 3.851668 3.430736 2.181228 1.092532 3.343285 4.941332 4.345430 2.502270 0.000000 2.179880 3.428597 3.849682 3.343565 1.092396 2.500820 4.343607 4.939302 4.187551 0.000000 2.405431 2.808597 2.404124 1.387155 1.387313 3.379733 3.898912 3.378386 2.095477 2.096146 0.000000 5.107392 5.355550 4.482702 3.109870 3.950087 6.047234 6.420956 5.077550 2.632904 4.166048 2.703326 0.000000 4.484335 5.352134 5.099925 3.942806 3.112923 5.081626 6.417713 6.038144 4.155185 2.643342 2.700117 2.477006 0.000000 6.129166 6.578195 5.826603 4.458618 4.843320 6.960570 7.662079 6.476135 4.049009 4.763041 3.802509 1.419555 2.382190 0.000000 5.831099 6.576314 6.121482 4.835218 4.464446 6.483896 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5.513069 3.191922 2.185553 3.481003 3.754575 4.343966 3.784761 2.770687 2.567086 3.119185 3.785566 1.099430 1.786213 1.782909 0.000000 4.609363 5.706878 5.744783 4.794318 3.371832 4.940567 6.689384 6.750349 5.218761 2.633584 3.460426 3.896640 1.397577 3.696068 2.413646 6.230929 4.959629 1.398317 2.801220 6.099532 7.277076 5.257265 2.420723 2.160389 3.893713 7.075981 3.409939 2.757254 4.820606 4.807871 3.587816 2.975358 3.194886 4.165895 5.869285 6.771775 6.266375 5.685998 5.647790 5.285879 6.053046 6.578854 0.000000 3.889171 5.102862 5.385619 4.658584 2.826596 4.053570 6.003997 6.435615 5.283197 1.981101 3.332522 4.496515 2.174812 4.567894 3.419503 6.908902 5.895822 2.141346 3.892790 6.943594 7.908299 6.281564 3.395745 2.455332 4.985102 7.962244 4.290650 3.098203 5.095573 4.639018 3.278834 2.573105 3.129979 3.621804 5.743549 6.696688 5.972626 5.705225 5.293452 4.898780 5.531113 6.308874 1.092366 0.000000 5.760661 5.727057 4.618857 3.364010 4.796987 6.770559 6.715082 4.949686 2.605070 5.221096 3.451534 1.396929 3.894594 2.414610 3.693982 1.398500 2.803350 6.230883 4.957441 2.421346 2.160720 3.895914 6.098479 7.277211 5.253405 3.410344 7.074539 2.751971 4.407813 6.052547 6.145198 5.458300 6.254414 7.151020 7.309774 7.521538 8.179250 7.450140 6.269645 5.583883 7.249349 6.498727 5.278014 5.813194 0.000000 5.387698 5.126827 3.919992 2.839107 4.641225 6.434781 6.035606 4.100755 2.007791 5.253429 3.317120 2.173104 4.488932 3.419032 4.562298 2.144914 3.895197 6.904370 5.890676 3.398576 2.460838 4.987595 6.938990 7.903685 6.275835 4.293991 7.957612 3.087938 4.662795 6.130233 6.327278 5.586915 6.616984 7.266962 7.452441 7.601487 8.267273 7.746496 6.076805 5.287349 7.032290 6.234575 5.808177 6.171101 1.092528 0.000000 C21H22BIN(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 403.9468699999999 AuxInfo=1/0/N:2,20,23,16,18,1,3,17,19,45,43,5,4,14,15,12,13,28,11;31,35,39,30,29/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3;/rA:46nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHBICCHHHCHHHCHHHC3HC3H/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;;s29;s30;s31;s31;s31;s30;s35;s35;s35;s30;s39;s39;s39;s13s18;s43;s12s16;s45;/rC:2.0797,3.1076,1.797;2.7034,3.5554,.6158;2.0711,3.2306,-.6016;.9121,2.5031,-.6225;.9159,2.3877,1.7494;2.5015,3.34,2.7763;3.6281,4.1309,.6423;2.5041,3.5337,-1.5564;.4491,2.1843,-1.552;.3898,2.0835,2.6502;.2944,2.0509,.5452;-1.9153,1.0965,-.6937;-1.4378,.2652,1.622;-2.8726,.1341,-.2899;-2.5743,-.377,1.0695;-3.1564,1.3705,-2.7617;-3.936,-.2202,-1.1122;-1.694,-1.129,3.5955;-3.2587,-1.367,1.7654;-4.0708,.3998,-2.3576;-3.277,1.8626,-3.7293;-4.6665,-.9673,-.7927;-2.8155,-1.739,3.0373;-1.3471,-1.4291,4.5867;-4.1295,-1.859,1.3258;-4.9026,.1289,-3.0118;-3.3468,-2.5155,3.5924;-.8949,1.237,.5013;.9524,-1.4155,-1.3243;2.6685,-1.4401,.0792;2.1161,-1.1932,1.477;1.6496,-.2021,1.553;1.3728,-1.9483,1.7694;2.9515,-1.2312,2.1976;3.3251,-2.8114,-.0283;3.6973,-3.007,-1.0441;4.185,-2.8458,.663;2.6318,-3.6173,.251;3.6221,-.3273,-.339;3.1432,.6605,-.2844;4.4838,-.3249,.3509;4.0033,-.4778,-1.3592;-1.0078,-.1358,2.8898;-.12,.3023,3.3516;-2.0858,1.7196,-1.9323;-1.3987,2.4981,-2.2721; 0.2117514 0.1600606 0.1511985 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 481 481 481 481 481 MxSgAt= 46 MxSgA2= 46. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 480 480 480 480 480 MxSgAt= 46 MxSgA2= 46. 1 0.7879 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 C C C C C H H H H H N C C C C C C C C C H H C H H H H B I C C H H H C H H H C H H H C H C H 13 13 13 13 13 1 1 1 1 1 14 13 13 13 13 13 13 13 13 13 1 1 13 1 1 1 1 11 127 13 13 1 1 1 13 1 1 1 13 1 1 1 13 1 13 1 -0.04843 0.08027 -0.04783 0.05548 0.05597 0.00192 -0.00668 0.00187 -0.00502 -0.00503 -0.01976 -0.01361 -0.01420 0.00367 0.00440 -0.00430 -0.00418 -0.00473 -0.00466 0.00543 0.00016 0.00015 0.00597 0.00018 0.00018 -0.00046 -0.00050 0.02814 0.00000 0.00007 0.00100 0.00005 0.00002 -0.00000 0.00003 0.00001 -0.00000 -0.00000 0.00032 0.00003 0.00001 -0.00000 0.00357 -0.00043 0.00310 -0.00040 -54.44049 90.24435 -53.76962 62.36719 62.92049 8.56498 -29.87998 8.34796 -22.42182 -22.46994 -6.38457 -15.30099 -15.96072 4.12406 4.94642 -4.83307 -4.70256 -5.31709 -5.23825 6.10558 0.70777 0.68514 6.70989 0.81788 0.79253 -2.07336 -2.25412 40.36746 0.00124 0.07691 1.11965 0.23367 0.09683 -0.02170 0.03794 0.03425 -0.01899 -0.00040 0.36049 0.12204 0.04139 -0.01558 4.01558 -1.90774 3.48516 -1.76597 -19.42572 32.20143 -19.18634 22.25417 22.45160 3.05620 -10.66192 2.97876 -8.00066 -8.01783 -2.27817 -5.45977 -5.69518 1.47157 1.76501 -1.72456 -1.67799 -1.89727 -1.86914 2.17862 0.25255 0.24447 2.39426 0.29184 0.28279 -0.73983 -0.80433 14.40411 0.00044 0.02744 0.39952 0.08338 0.03455 -0.00774 0.01354 0.01222 -0.00678 -0.00014 0.12863 0.04355 0.01477 -0.00556 1.43286 -0.68073 1.24359 -0.63014 -18.15939 30.10228 -17.93561 20.80346 20.98802 2.85697 -9.96689 2.78458 -7.47911 -7.49517 -2.12966 -5.10386 -5.32392 1.37564 1.64995 -1.61214 -1.56861 -1.77359 -1.74729 2.03660 0.23609 0.22854 2.23818 0.27282 0.26436 -0.69160 -0.75189 13.46513 0.00041 0.02565 0.37348 0.07794 0.03230 -0.00724 0.01266 0.01142 -0.00634 -0.00013 0.12025 0.04071 0.01381 -0.00520 1.33945 -0.63635 1.16253 -0.58906 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 0.018454 -0.048266 0.022495 -0.040567 -0.037446 0.002585 0.023967 0.004358 -0.002011 -0.010843 -0.019449 0.002972 0.000960 0.002510 0.000319 0.000942 0.000619 0.000622 -0.000059 0.000019 0.000549 0.000350 -0.000535 -0.000088 -0.000121 0.000859 -0.000640 -0.003876 -0.001277 -0.000335 -0.001135 -0.002287 -0.000800 -0.000358 -0.000221 -0.000110 -0.000028 -0.000283 0.000456 0.001044 0.000730 0.000242 -0.002871 -0.000534 0.001224 0.000299 -0.089039 0.294987 -0.086359 0.213318 0.209178 -0.002969 0.007932 -0.002143 -0.002010 -0.006133 0.096120 -0.010930 -0.009834 0.013975 0.016830 -0.006863 -0.006782 -0.008244 -0.007720 0.016712 -0.000441 -0.000440 0.017587 -0.000537 -0.000552 -0.000026 -0.000279 0.071230 0.003160 0.001668 0.002264 0.002896 0.001068 0.000453 0.000834 0.000647 0.000463 0.000692 0.001810 0.002417 0.000622 0.001112 0.014749 -0.002256 0.011545 -0.001378 0.070585 -0.246721 0.063864 -0.172751 -0.171732 0.000384 -0.031898 -0.002215 0.004022 0.016976 -0.076670 0.007957 0.008875 -0.016485 -0.017149 0.005921 0.006163 0.007622 0.007779 -0.016731 -0.000108 0.000090 -0.017052 0.000625 0.000674 -0.000833 0.000919 -0.067354 -0.001883 -0.001334 -0.001129 -0.000609 -0.000269 -0.000096 -0.000613 -0.000537 -0.000434 -0.000409 -0.002266 -0.003461 -0.001352 -0.001354 -0.011878 0.002790 -0.012769 0.001078 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 0.098628 -0.308973 0.098129 -0.228235 -0.233324 0.004844 0.013922 0.006031 0.001509 -0.004771 -0.107424 0.012022 0.014413 -0.019271 -0.021456 0.010646 0.009472 0.011383 0.010426 -0.022247 0.001035 0.000848 -0.024678 0.000786 0.000623 0.000747 0.000032 -0.081918 -0.001229 -0.001331 -0.001697 -0.001108 -0.000367 -0.000992 -0.000711 -0.000609 -0.000643 -0.000428 -0.002713 -0.003859 -0.001794 -0.001670 -0.019138 0.001061 -0.017433 0.001955 -0.011072 0.006441 0.002489 0.011161 0.004673 -0.004723 -0.008617 0.002235 0.019367 -0.014645 0.005683 0.000757 0.001201 -0.000940 -0.003615 0.001509 0.001421 -0.000660 -0.000097 0.000079 0.001009 0.000618 -0.003366 -0.001108 -0.000642 0.002180 -0.002377 -0.007376 -0.000321 0.000222 0.000776 0.001306 0.000244 0.000927 0.000132 0.000019 0.000221 0.000120 0.000157 -0.000185 0.000501 -0.000377 -0.004054 -0.002222 0.001904 0.002809 0.000048 -0.016371 0.007023 -0.011811 -0.012770 -0.002556 -0.005980 0.001364 0.011529 -0.008477 -0.007355 -0.002179 -0.001673 0.002649 0.001695 0.000018 -0.000113 -0.002187 -0.001941 0.002290 0.000589 0.000363 0.002050 -0.000846 -0.000566 0.001495 -0.001749 0.008216 0.000657 -0.000575 -0.001807 -0.003763 -0.001324 -0.001404 -0.000233 -0.000026 -0.000342 -0.000307 -0.000487 -0.000250 -0.000764 0.000483 0.000436 -0.001420 0.003334 0.001269 -0.5114 0.8589 -0.0261 0.4921 0.3177 0.8105 0.7045 0.4016 -0.5851 -0.1478 0.0639 0.0839 -19.828 8.572 11.256 -7.075 3.059 4.016 -6.614 2.859 3.755 1 C 13 0.1219 0.0992 0.9876 0.8533 0.4977 -0.1553 -0.5069 0.8617 -0.024 -0.2476 -0.2296 0.4772 -33.222 -30.816 64.038 -11.854 -10.996 22.85 -11.082 -10.279 21.361 2 C 13 -0.5068 0.8618 -0.023 -0.2703 -0.1335 0.9535 0.8186 0.4894 0.3006 -0.1443 0.0622 0.0821 -19.358 8.343 11.014 -6.907 2.977 3.93 -6.457 2.783 3.674 3 C 13 0.6799 0.3778 -0.6285 0.53 0.3392 0.7772 -0.5069 0.8615 -0.0304 -0.1777 -0.1703 0.348 -23.849 -22.852 46.701 -8.51 -8.154 16.664 -7.955 -7.623 15.578 4 C 13 0.7979 0.4911 0.3496 -0.3119 -0.1599 0.9366 -0.5158 0.8563 -0.0256 -0.179 -0.1711 0.3501 -24.021 -22.961 46.982 -8.571 -8.193 16.764 -8.012 -7.659 15.671 5 C 13 -0.5188 0.8538 -0.0436 0.4405 0.3107 0.8423 0.7326 0.4178 -0.5373 -0.0058 -0.003 0.0088 -3.086 -1.616 4.702 -1.101 -0.577 1.678 -1.029 -0.539 1.568 6 H 1 0.1234 0.1008 0.9872 -0.5072 0.8615 -0.0246 0.8529 0.4977 -0.1575 -0.0336 -1.0E-4 0.0337 -17.92 -0.051 17.971 -6.394 -0.018 6.412 -5.978 -0.017 5.994 7 H 1 -0.5112 0.8594 -0.0082 -0.2065 -0.1135 0.9718 0.8343 0.4986 0.2355 -0.0057 -0.0028 0.0086 -3.065 -1.52 4.584 -1.093 -0.542 1.636 -1.022 -0.507 1.529 8 H 1 -0.6537 -0.354 0.6688 -0.5019 0.8643 -0.0332 0.5663 0.3574 0.7427 -0.021 -0.0033 0.0243 -11.209 -1.776 12.986 -4.0 -0.634 4.634 -3.739 -0.593 4.332 9 H 1 0.783 0.4727 0.4044 -0.5125 0.8586 -0.0113 -0.3526 -0.1984 0.9145 -0.0213 -0.0032 0.0245 -11.358 -1.693 13.051 -4.053 -0.604 4.657 -3.789 -0.565 4.353 10 H 1 0.8504 0.5011 -0.1603 0.118 0.1153 0.9863 -0.5127 0.8577 -0.0389 -0.0838 -0.0768 0.1607 -3.233 -2.964 6.197 -1.154 -1.058 2.211 -1.078 -0.989 2.067 11 N 14 -0.4967 0.8636 0.0868 0.2387 0.0398 0.9703 0.8345 0.5026 -0.2259 -0.0181 0.0081 0.01 -2.424 1.081 1.343 -0.865 0.386 0.479 -0.809 0.361 0.448 12 C 13 -0.5684 0.8197 0.0712 0.0262 -0.0685 0.9973 0.8223 0.5687 0.0175 -0.02 0.009 0.011 -2.68 1.211 1.47 -0.956 0.432 0.524 -0.894 0.404 0.49 13 C 13 -0.0981 -0.1463 0.9844 0.7971 0.5807 0.1657 -0.5958 0.8009 0.0596 -0.0168 -0.0117 0.0285 -2.252 -1.573 3.826 -0.804 -0.561 1.365 -0.751 -0.525 1.276 14 C 13 0.4062 0.2045 0.8906 0.7164 0.5337 -0.4493 -0.5672 0.8206 0.0703 -0.0184 -0.0134 0.0318 -2.47 -1.798 4.268 -0.881 -0.642 1.523 -0.824 -0.6 1.424 15 C 13 -0.574 0.8178 0.0421 -0.2965 -0.2554 0.9203 0.7633 0.5158 0.3891 -0.0143 0.0054 0.0089 -1.924 0.729 1.195 -0.686 0.26 0.426 -0.642 0.243 0.399 16 C 13 -0.5654 0.8235 0.0461 -0.4412 -0.3492 0.8267 0.6969 0.4471 0.5607 -0.0133 0.0055 0.0078 -1.784 0.732 1.052 -0.636 0.261 0.375 -0.595 0.244 0.351 17 C 13 -0.5597 0.8265 0.0606 0.5526 0.3178 0.7705 -0.6175 -0.4647 0.6346 -0.0161 0.0062 0.0099 -2.162 0.838 1.324 -0.772 0.299 0.472 -0.721 0.28 0.442 18 C 13 -0.5681 0.8202 0.0672 0.6781 0.4203 0.6029 -0.4663 -0.3881 0.795 -0.0151 0.0063 0.0088 -2.026 0.848 1.179 -0.723 0.302 0.421 -0.676 0.283 0.393 19 C 13 -0.4105 -0.3228 0.8528 0.7131 0.4692 0.5209 -0.5682 0.822 0.0375 -0.0176 -0.0146 0.0322 -2.367 -1.954 4.32 -0.844 -0.697 1.542 -0.789 -0.652 1.441 20 C 13 -0.5722 0.8142 0.0986 -0.3667 -0.3616 0.8572 0.7336 0.4543 0.5054 -0.0011 -8.0E-4 0.0019 -0.586 -0.42 1.006 -0.209 -0.15 0.359 -0.195 -0.14 0.336 21 H 1 -0.5475 0.8362 0.0326 -0.4082 -0.3009 0.8619 0.7305 0.4586 0.5061 -0.001 -3.0E-4 0.0013 -0.524 -0.176 0.7 -0.187 -0.063 0.25 -0.175 -0.059 0.233 22 H 1 0.6452 0.3972 0.6527 -0.5057 -0.4184 0.7544 -0.5727 0.8168 0.0691 -0.0191 -0.0159 0.0351 -2.567 -2.138 4.705 -0.916 -0.763 1.679 -0.856 -0.713 1.57 23 C 13 -0.5921 0.8058 0.0144 0.5879 0.4196 0.6915 -0.5512 -0.4179 0.7222 -0.0011 -8.0E-4 0.002 -0.603 -0.443 1.046 -0.215 -0.158 0.373 -0.201 -0.148 0.349 24 H 1 -0.5372 0.8399 0.0777 0.6816 0.3779 0.6266 -0.4969 -0.3895 0.7755 -0.001 -4.0E-4 0.0014 -0.535 -0.195 0.73 -0.191 -0.07 0.261 -0.179 -0.065 0.244 25 H 1 -0.4423 -0.3479 0.8266 -0.5588 0.8278 0.0494 0.7015 0.4401 0.5605 -0.0026 -4.0E-4 0.0031 -1.402 -0.235 1.638 -0.5 -0.084 0.584 -0.468 -0.079 0.546 26 H 1 0.6667 0.4165 0.6181 -0.569 0.8201 0.061 -0.4815 -0.3924 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29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 6 6 6 6 6 1 1 1 1 1 7 6 6 6 6 6 6 6 6 6 1 1 6 1 1 1 1 5 53 6 6 1 1 1 6 1 1 1 6 1 1 1 6 1 6 1 -0.004817511 -0.002724199 0.005090416 0.005167981 0.002863668 -0.000681610 -0.006173056 -0.003789334 -0.003372999 0.008886742 0.005467797 -0.004456990 0.009304894 0.005864280 0.001221472 0.000222980 0.000155326 0.000034397 -0.000274358 -0.000131142 0.000057423 0.000221978 0.000114825 -0.000113178 0.016653268 0.007506707 0.007713062 0.011538583 0.009409683 -0.012713707 -0.012611973 -0.007602514 0.002246116 0.012758804 0.005951292 0.065127216 -0.007335405 0.000342009 -0.065061018 0.004179892 0.002954244 -0.006664814 0.005940301 0.003521908 0.004780901 -0.042024614 -0.026215039 -0.059760408 -0.002031720 -0.001514482 0.001391751 -0.020628704 -0.020164408 0.071532022 -0.002372005 -0.001633173 -0.000398582 0.003108735 0.001957206 0.000546905 -0.005723452 -0.003905197 -0.000883323 0.000175370 0.000168141 -0.000006964 0.002664147 0.001778217 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0.7881 0.7881 0.7881 0.7880 0.7881 0.7881 0.7881 0.7881 0.7881 0.7881 0.7880 0.7880 0.7880 0.7881 0.7879 0.7878 0.7879 0.7880 0.7880 0.7879 0.7879 0.7879 0.7878 0.7879 0.7879 0.7878 0.7880 0.7879 0.7879 0.7879 0.7879 0.7879 0.7879 0.7879 0.7879 0.7879 0.7879 0.7879 0.7879 0.7879 0.7879 0.7879 0.7879 0.7879 0.7879 0.7879 0.7879 0.7879 0.7879 0.7879 0.7879 0.7879 open 1 0 1 -1189.97508703285 -1189.97545525810 -0.000368225255 -1189.97547756974 -0.000022311637 -1189.97659238923 -0.001114819488 -1189.97660714741 -0.000014758180 -1189.97660745258 -0.000000305166 -1189.97660779846 -0.000000345886 -1189.97660782378 -0.000000025315 -1189.97660782600 -0.000000002224 -1189.97660782669 -0.000000000692 -1189.97660782702 -0.000000000332 -1189.97660782716 -0.000000000132 -1189.97660782723 -0.000000000068 -1189.97660782725 -0.000000000021 -1189.97660783 14 0.7879 9.953180281442e+02 -7.208316165388e+03 2.766178929780e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572385406 LenY= 1572151634 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7879 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 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 C C C C C H H H H H N C C C C C C C C C H H C H H H H B I C C H H H C H H H C H H H C H C H 13 13 13 13 13 1 1 1 1 1 14 13 13 13 13 13 13 13 13 13 1 1 13 1 1 1 1 11 127 13 13 1 1 1 13 1 1 1 13 1 1 1 13 1 13 1 -0.04823 0.08197 -0.04742 0.05510 0.05624 0.00194 -0.00680 0.00186 -0.00474 -0.00478 -0.01739 -0.01429 -0.01556 0.00419 0.00457 -0.00459 -0.00447 -0.00491 -0.00487 0.00573 0.00019 0.00018 0.00615 0.00021 0.00020 -0.00047 -0.00050 0.02778 0.00000 -0.00002 0.00133 -0.00001 -0.00000 -0.00002 -0.00001 0.00002 0.00000 -0.00000 -0.00028 0.00005 0.00004 0.00000 0.00664 -0.00056 0.00602 -0.00054 -54.21985 92.15239 -53.30762 61.94213 63.21891 8.66530 -30.39483 8.30162 -21.19347 -21.35081 -5.61836 -16.05967 -17.49526 4.71489 5.14049 -5.15808 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -1189.9766078 0.787897 0. 0.751006 9.756E-9 1.976E-6 3.2623395,-6.3960432,3.1337037,7.0230124,2.3538724,-1.643283 C01 [X(C21H22B1I1N1)] 0.9627302 0.3345203 0.3787003 -0.000000463 -0.000000881 0.000004130 0.000000412 -0.000000025 0.000002756 0.000001851 0.000001875 0.000003129 0.000000667 0.000001163 0.000002605 -0.000000043 -0.000001075 0.000002014 -0.000000315 -0.000001141 0.000004321 0.000001105 0.000000384 0.000005075 0.000002298 0.000001944 0.000003504 0.000001987 0.000001963 0.000000972 -0.000001372 -0.000001262 0.000003326 0.000001734 -0.000000842 -0.000000329 0.000002847 0.000001637 -0.000002045 0.000001560 0.000000787 0.000000850 -0.000001207 0.000000193 -0.000002746 -0.000001408 -0.000000748 -0.000000752 0.000000083 0.000001372 -0.000002024 0.000001639 0.000002133 -0.000002116 -0.000003850 -0.000003981 -0.000001131 -0.000000401 -0.000000487 -0.000004037 0.000002166 0.000002966 -0.000004636 0.000003156 0.000003809 -0.000002258 0.000000349 0.000000949 -0.000004404 -0.000001726 -0.000001700 -0.000001921 -0.000002923 -0.000002895 -0.000000994 -0.000001120 -0.000000748 -0.000004018 0.000002101 0.000002909 -0.000004189 -0.000002695 -0.000002402 -0.000003443 -0.000001309 0.000000521 0.000000311 0.000000277 0.000001074 -0.000000748 -0.000001084 -0.000000348 0.000000015 -0.000000983 -0.000000912 0.000000144 -0.000000597 -0.000002492 0.000002036 -0.000001779 -0.000001547 -0.000000112 -0.000001430 -0.000001749 0.000001172 -0.000000677 -0.000001071 0.000000378 -0.000000337 -0.000000114 -0.000000434 -0.000001191 -0.000001431 0.000000581 -0.000001194 -0.000001215 -0.000001133 0.000000561 -0.000000073 0.000001454 0.000000611 0.000000652 0.000002647 -0.000000114 -0.000000648 0.000002449 0.000000775 0.000000910 0.000001671 -0.000002057 -0.000001443 -0.000003090 -0.000000560 -0.000001185 0.000001042 0.000002196 0.000002907 -0.000000262 0.000002459 0.000002268 0.000000243 403.9468699999999 AuxInfo=1/0/N:2,20,23,16,18,1,3,17,19,45,43,5,4,14,15,12,13,28,11;31,35,39,30,29/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3;/rA:46nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHBICCHHHCHHHCHHHC3HC3H/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;;s29;s30;s31;s31;s31;s30;s35;s35;s35;s30;s39;s39;s39;s13s18;s43;s12s16;s45;/rC:2.1878,3.5315,.6363;2.836,3.5272,-.6145;2.2078,2.8142,-1.6558;1.0291,2.1511,-1.4457;1.0049,2.8663,.8186;2.6057,4.0798,1.4823;3.7762,4.055,-.7712;2.659,2.7572,-2.6478;.5672,1.5399,-2.2158;.4611,2.9057,1.7585;.3869,2.1465,-.2059;-1.8355,.8715,-1.0798;-1.4058,.8853,1.3893;-2.8235,.131,-.3861;-2.5539,.1171,1.0718;-3.0468,.4384,-3.1382;-3.8878,-.4626,-1.055;-1.7214,.2692,3.7184;-3.2729,-.554,2.0544;-3.9922,-.3106,-2.4405;-3.1436,.5665,-4.2186;-4.6422,-1.0356,-.5106;-2.8536,-.4712,3.3847;-1.3934,.3241,4.7588;-4.1525,-1.1483,1.7957;-4.8244,-.7731,-2.9763;-3.4121,-.9945,4.1642;-.8242,1.395,.0119;.9672,-1.7672,-.744;2.6672,-1.3418,.6141;2.1073,-.6125,1.8285;1.6679,.3536,1.5469;1.3402,-1.2021,2.35;2.9338,-.4168,2.5336;3.2864,-2.6796,1.0016;3.6635,-3.224,.1242;4.1376,-2.4912,1.6785;2.5678,-3.3225,1.5295;3.6559,-.4652,-.1454;3.2042,.4906,-.4461;4.5101,-.2429,.5176;4.0433,-.9691,-1.0424;-1.0004,.9398,2.7257;-.1056,1.4908,3.0241;-1.9756,1.0294,-2.4607;-1.2635,1.6258,-3.0359; Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 132 C1[X(C21H22BIN)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 403.9468699999999 AuxInfo=1/0/N:2,20,23,16,18,1,3,17,19,45,43,5,4,14,15,12,13,28,11;31,35,39,30,29/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3;/rA:46nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHBICCHHHCHHHCHHHC3HC3H/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;;s29;s30;s31;s31;s31;s30;s35;s35;s35;s30;s39;s39;s39;s13s18;s43;s12s16;s45;/rC:2.1878,3.5315,.6363;2.836,3.5272,-.6145;2.2078,2.8142,-1.6558;1.0291,2.1511,-1.4457;1.0049,2.8663,.8186;2.6057,4.0798,1.4823;3.7762,4.055,-.7712;2.659,2.7572,-2.6478;.5672,1.5399,-2.2158;.4611,2.9057,1.7585;.3869,2.1465,-.2059;-1.8355,.8715,-1.0798;-1.4058,.8853,1.3893;-2.8235,.131,-.3861;-2.5539,.1171,1.0718;-3.0468,.4384,-3.1382;-3.8878,-.4626,-1.055;-1.7214,.2692,3.7184;-3.2729,-.554,2.0544;-3.9922,-.3106,-2.4405;-3.1436,.5665,-4.2186;-4.6422,-1.0356,-.5106;-2.8536,-.4712,3.3847;-1.3934,.3241,4.7588;-4.1525,-1.1483,1.7957;-4.8244,-.7731,-2.9763;-3.4121,-.9945,4.1642;-.8242,1.395,.0119;.9672,-1.7672,-.744;2.6672,-1.3418,.6141;2.1073,-.6125,1.8285;1.6679,.3536,1.5469;1.3402,-1.2021,2.35;2.9338,-.4168,2.5336;3.2864,-2.6796,1.0016;3.6635,-3.224,.1242;4.1376,-2.4912,1.6785;2.5678,-3.3225,1.5295;3.6559,-.4652,-.1454;3.2042,.4906,-.4461;4.5101,-.2429,.5176;4.0433,-.9691,-1.0424;-1.0004,.9398,2.7257;-.1056,1.4908,3.0241;-1.9756,1.0294,-2.4607;-1.2635,1.6258,-3.0359; coments Redundant internal coordinates found in file. (old form). 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 12 12 12 12 12 1 1 1 1 1 14 12 12 12 12 12 12 12 12 12 1 1 12 1 1 1 1 11 127 12 12 1 1 1 12 1 1 1 12 1 1 1 12 1 12 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 126.9004000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 0 0 0 0 0 1 1 1 1 1 2 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 3 5 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 0 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 5830.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "24_tBuI_a.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 2 2 3 3 4 4 5 5 10 11 12 12 12 13 13 13 14 14 15 16 16 16 17 17 18 18 18 19 19 20 23 29 30 30 30 31 31 31 32 35 35 35 39 39 39 43 45 2 5 6 3 7 4 8 9 11 10 11 32 28 14 28 45 15 28 43 15 17 19 20 21 45 20 22 23 24 43 23 25 26 27 30 31 35 39 32 33 34 44 36 37 38 40 41 42 44 46 1.4088 1.3693 1.0914 1.4098 1.0896 1.3687 1.0913 1.0863 1.3962 1.0866 1.3963 2.831 1.4418 1.4163 1.5776 1.3969 1.4175 1.5796 1.3976 1.4827 1.3902 1.3902 1.3934 1.0923 1.3985 1.3977 1.0926 1.3933 1.0923 1.3983 1.3973 1.0926 1.0924 1.0924 2.2171 1.5231 1.5242 1.524 1.098 1.0991 1.1039 2.5731 1.0993 1.1038 1.0993 1.0991 1.1039 1.0994 1.0924 1.0925 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 2 2 5 1 1 3 2 2 4 3 3 9 1 1 10 5 4 4 5 14 14 28 15 15 28 12 12 15 13 13 14 20 20 21 14 14 20 23 23 24 15 15 23 16 16 17 18 18 19 11 11 12 29 29 29 31 31 35 30 30 30 32 32 33 10 10 31 30 30 30 36 36 37 30 30 30 40 40 41 13 13 18 32 12 12 16 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 28 28 28 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 35 35 35 35 35 35 39 39 39 39 39 39 43 43 43 44 45 45 45 5 6 6 3 7 7 4 8 8 9 11 11 10 11 11 32 5 28 28 28 45 45 28 43 43 15 17 17 14 19 19 21 45 45 20 22 22 24 43 43 23 25 25 17 26 26 19 27 27 12 13 13 31 35 39 35 39 39 32 33 34 33 34 34 31 44 44 36 37 38 37 38 38 40 41 42 41 42 42 18 44 44 43 16 46 46 120.9476 120.9008 118.143 116.8903 121.553 121.5557 121.0246 120.9056 118.0565 121.9996 122.2805 115.601 121.9977 122.3496 115.5869 71.9012 116.5011 121.4837 121.976 106.3627 118.2549 135.3044 106.1299 118.0516 135.5935 111.0829 121.4406 127.4717 111.2495 121.4837 127.259 119.8825 120.2839 119.8335 119.1925 120.8462 119.9594 119.9281 120.2548 119.8168 119.2787 120.7703 119.9491 120.2725 119.9222 119.8025 120.2232 119.9394 119.8362 127.3616 127.5308 105.09 107.3607 107.3831 107.6081 111.5224 111.1256 111.5939 111.3409 112.2138 108.6 108.3207 107.9032 108.3303 160.8369 42.6779 121.1634 111.787 108.6258 111.7127 108.0238 108.5342 108.0221 111.715 108.5718 111.8138 107.8902 108.6727 108.0356 120.7017 121.2354 118.0552 100.647 120.5257 121.1155 118.3536 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 5 5 6 6 2 2 6 6 1 1 7 7 2 2 8 8 3 3 9 9 1 11 1 1 10 10 5 5 4 4 5 5 28 28 45 45 14 14 45 45 14 14 28 28 28 28 43 43 15 15 43 43 15 15 28 28 12 12 17 17 12 12 15 15 13 13 14 14 21 21 45 45 20 20 21 21 14 14 22 22 24 24 43 43 23 23 24 24 15 15 25 25 29 29 29 35 35 35 39 39 39 29 29 29 31 31 31 39 39 39 29 29 29 31 31 31 35 35 35 30 30 33 33 34 34 10 31 13 18 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 32 32 43 43 2 2 2 2 5 5 5 5 3 3 3 3 4 4 4 4 11 11 11 11 10 10 11 11 11 11 32 32 28 28 28 28 14 14 14 14 28 28 28 28 45 45 45 45 15 15 15 15 28 28 28 28 43 43 43 43 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 45 45 45 45 20 20 20 20 23 23 23 23 43 43 43 43 23 23 23 23 31 31 31 31 31 31 31 31 31 35 35 35 35 35 35 35 35 35 39 39 39 39 39 39 39 39 39 32 32 32 32 32 32 44 44 44 44 3 7 3 7 10 11 10 11 4 8 4 8 9 11 9 11 5 28 5 28 32 32 4 28 4 28 31 44 12 13 12 13 15 17 15 17 11 13 11 13 16 46 16 46 14 19 14 19 11 12 11 12 18 44 18 44 13 19 13 19 20 22 20 22 23 25 23 25 17 26 17 26 12 46 12 46 16 26 16 26 19 27 19 27 13 44 13 44 18 27 18 27 32 33 34 32 33 34 32 33 34 36 37 38 36 37 38 36 37 38 40 41 42 40 41 42 40 41 42 10 44 10 44 10 44 43 43 32 32 0.1897 179.8465 -178.7201 0.9367 -176.3772 0.5426 2.5618 179.4816 -0.5715 -179.2232 179.7717 1.12 -175.6203 0.2404 3.0688 178.9295 0.4697 -177.2964 176.5776 -1.1885 -106.1548 76.7301 -0.8616 176.8926 176.2423 -6.0035 155.1407 -167.5381 -20.363 157.8783 161.9939 -19.7649 -0.0565 179.2034 -177.33 1.9299 176.9259 -1.6296 -6.4894 174.9551 -1.6877 177.4667 -177.967 1.1874 -2.9223 176.1314 -178.3126 0.7411 -175.7891 2.7632 -1.6066 176.9457 -0.8762 178.0939 -174.5418 4.4284 1.9814 -177.0047 -177.223 3.7909 -0.7794 179.7195 178.3505 -1.1507 -0.0883 -179.5948 178.8037 -0.7029 -179.007 0.3747 0.8641 -179.7543 0.3303 -178.8471 -179.7986 1.024 -0.6344 179.9832 178.8712 -0.5111 -179.512 0.0787 0.307 179.8977 0.3707 -178.6315 -179.8102 1.1876 -0.4428 179.9661 179.0679 -0.5232 -62.9952 58.6114 178.338 179.6327 -58.7607 60.9659 54.4289 176.0355 -64.2379 60.8402 179.9411 -61.0053 178.1988 -62.7003 56.3533 -56.8582 62.2426 -178.7038 61.1162 179.9737 -60.9295 -56.1571 62.7003 -178.2029 178.6792 -62.4634 56.6334 -174.1637 157.1318 61.9921 33.2875 -55.0802 -83.7847 113.1393 -80.3097 -56.6416 122.3551 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00012 0.00114 0.00225 0.00229 0.00314 0.00387 0.00446 0.00680 0.00773 0.00920 0.01068 0.01356 0.01411 0.01500 0.01593 0.01729 0.01770 0.01806 0.01830 0.01851 0.01862 0.02027 0.02174 0.02222 0.02362 0.02425 0.02490 0.02504 0.02552 0.02568 0.02621 0.02715 0.02749 0.02843 0.02959 0.02982 0.03007 0.03509 0.03696 0.03858 0.04365 0.04469 0.04549 0.04621 0.04745 0.06127 0.06413 0.07097 0.07996 0.09221 0.10649 0.10948 0.11172 0.11281 0.11474 0.11619 0.11870 0.11939 0.12169 0.12201 0.12230 0.12323 0.12490 0.12522 0.12761 0.13680 0.13825 0.14335 0.14652 0.14964 0.15175 0.15688 0.16215 0.18191 0.18562 0.18918 0.18976 0.19086 0.19231 0.19333 0.19364 0.19671 0.20369 0.21219 0.22259 0.25010 0.27636 0.28219 0.28771 0.29217 0.30053 0.31992 0.32372 0.32875 0.33405 0.33614 0.33631 0.33849 0.34227 0.34682 0.34792 0.34837 0.34862 0.35076 0.35111 0.36188 0.36254 0.36341 0.36374 0.36437 0.36474 0.36559 0.36608 0.36761 0.36802 0.37126 0.37500 0.38571 0.39472 0.41487 0.41731 0.42640 0.44470 0.45571 0.46736 0.47304 0.48047 0.48423 0.48789 0.52021 0.52146 0.55180 Angle between quadratic step and forces= 80.75 degrees. 1 2 3 0.00050334 0.00000113 0.00000000 0.00000035 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 2.66216 2.58756 2.06241 2.66408 2.05898 2.58638 2.06218 2.05277 2.63842 2.05345 2.63869 5.34987 2.72466 2.67634 2.98122 2.63981 2.67864 2.98497 2.64104 2.80181 2.62708 2.62717 2.63322 2.06409 2.64278 2.64130 2.06475 2.63298 2.06413 2.64244 2.64053 2.06463 2.06440 2.06439 4.18971 2.87832 2.88030 2.87999 2.07501 2.07708 2.08605 4.86246 2.07739 2.08590 2.07729 2.07702 2.08601 2.07762 2.06427 2.06458 2.11093 2.11012 2.06198 2.04012 2.12150 2.12155 2.11228 2.11020 2.06048 2.12929 2.13420 2.01762 2.12926 2.13540 2.01737 1.25491 2.03333 2.12029 2.12888 1.85638 2.06394 2.36151 1.85232 2.06039 2.36655 1.93876 2.11954 2.22480 1.94167 2.12029 2.22109 2.09234 2.09935 2.09149 2.08030 2.10916 2.09369 2.09314 2.09884 2.09120 2.08181 2.10784 2.09351 2.09915 2.09304 2.09095 2.09829 2.09334 2.09154 2.22288 2.22583 1.83417 1.87380 1.87419 1.87812 1.94643 1.93951 1.94768 1.94326 1.95850 1.89543 1.89055 1.88327 1.89072 2.80713 0.74487 2.11470 1.95105 1.89588 1.94976 1.88537 1.89428 1.88534 1.94979 1.89494 1.95152 1.88304 1.89670 1.88558 2.10664 2.11596 2.06045 1.75662 2.10357 2.11386 2.06566 0.00331 3.13891 -3.11925 0.01635 -3.07836 0.00947 0.04471 3.13255 -0.00997 -3.12803 3.13761 0.01955 -3.06515 0.00420 0.05356 3.12291 0.00820 -3.09441 3.08186 -0.02074 -1.85275 1.33919 -0.01504 3.08736 3.07601 -0.10478 2.70772 -2.92409 -0.35540 2.75550 2.82733 -0.34496 -0.00099 3.12769 -3.09499 0.03368 3.08794 -0.02844 -0.11326 3.05354 -0.02946 3.09738 -3.10611 0.02072 -0.05100 3.07407 -3.11214 0.01294 -3.06810 0.04823 -0.02804 3.08828 -0.01529 3.10833 -3.04633 0.07729 0.03458 -3.08932 -3.09312 0.06616 -0.01360 3.13670 3.11280 -0.02008 -0.00154 -3.13452 3.12071 -0.01227 -3.12426 0.00654 0.01508 -3.13730 0.00576 -3.12147 -3.13808 0.01787 -0.01107 3.14130 3.12189 -0.00892 -3.13307 0.00137 0.00536 3.13981 0.00647 -3.11771 -3.13828 0.02073 -0.00773 3.14100 3.12532 -0.00913 -1.09947 1.02296 3.11259 3.13518 -1.02557 1.06406 0.94996 3.07240 -1.12116 1.06186 3.14056 -1.06474 3.11016 -1.09433 0.98355 -0.99236 1.08634 -3.11897 1.06668 3.14113 -1.06342 -0.98013 1.09433 -3.11023 3.11854 -1.09019 0.98844 -3.03973 2.74247 1.08197 0.58098 -0.96133 -1.46232 1.97465 -1.40167 -0.98858 2.13550 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00157 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 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 -0.00001 0.00000 0.00000 0.00074 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00000 -0.00001 0.00000 0.00000 0.00086 0.00006 0.00097 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00002 -0.00015 0.00001 0.00000 -0.00001 -0.00005 -0.00001 -0.00005 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00005 -0.00000 0.00002 0.00002 0.00004 -0.00000 0.00002 -0.00009 -0.00013 -0.00007 -0.00011 0.00000 0.00002 0.00008 0.00012 0.00006 0.00010 -0.00159 0.00020 0.00021 0.00019 0.00017 0.00014 0.00003 0.00001 0.00003 0.00001 -0.00007 -0.00005 -0.00007 -0.00005 -0.00000 -0.00001 -0.00000 -0.00001 -0.00004 -0.00002 -0.00007 -0.00004 0.00007 0.00005 0.00010 0.00008 0.00004 0.00005 0.00000 0.00001 0.00001 -0.00002 0.00003 0.00001 -0.00001 -0.00000 -0.00003 -0.00003 0.00002 0.00001 0.00005 0.00004 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00000 -0.00001 0.00001 -0.00000 0.00002 0.00001 -0.00000 -0.00002 -0.00000 -0.00001 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0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00000 -0.00001 0.00000 0.00000 0.00086 0.00006 0.00097 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00002 -0.00002 -0.00015 0.00001 0.00000 -0.00001 -0.00005 -0.00001 -0.00005 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00005 -0.00000 0.00002 0.00002 0.00004 -0.00000 0.00002 -0.00009 -0.00013 -0.00007 -0.00011 0.00000 0.00002 0.00008 0.00012 0.00006 0.00010 -0.00159 0.00020 0.00021 0.00019 0.00017 0.00014 0.00003 0.00001 0.00003 0.00001 -0.00007 -0.00005 -0.00007 -0.00005 -0.00000 -0.00001 -0.00000 -0.00001 -0.00004 -0.00002 -0.00007 -0.00004 0.00007 0.00005 0.00010 0.00008 0.00004 0.00005 0.00000 0.00001 0.00001 -0.00002 0.00003 0.00001 -0.00001 -0.00000 -0.00003 -0.00003 0.00002 0.00001 0.00005 0.00004 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00000 -0.00001 0.00001 -0.00000 0.00002 0.00001 -0.00000 -0.00002 -0.00000 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00000 -0.00000 0.00000 0.00005 0.00004 0.00005 0.00005 0.00004 0.00005 0.00005 0.00005 0.00005 0.00197 0.00033 0.00197 0.00033 0.00197 0.00033 0.00016 0.00005 -0.00049 -0.00048 2.66216 2.58756 2.06241 2.66408 2.05898 2.58638 2.06218 2.05276 2.63842 2.05345 2.63869 5.34917 2.72466 2.67634 2.98123 2.63982 2.67865 2.98498 2.64104 2.80180 2.62708 2.62716 2.63322 2.06410 2.64279 2.64130 2.06475 2.63298 2.06413 2.64244 2.64052 2.06463 2.06440 2.06439 4.18971 2.87832 2.88031 2.87999 2.07501 2.07708 2.08605 4.86089 2.07739 2.08590 2.07729 2.07702 2.08601 2.07762 2.06427 2.06458 2.11093 2.11012 2.06198 2.04012 2.12150 2.12155 2.11228 2.11020 2.06048 2.12929 2.13420 2.01762 2.12925 2.13541 2.01738 1.25565 2.03332 2.12030 2.12888 1.85638 2.06393 2.36152 1.85231 2.06037 2.36658 1.93876 2.11954 2.22479 1.94168 2.12030 2.22107 2.09235 2.09935 2.09148 2.08030 2.10917 2.09368 2.09314 2.09885 2.09119 2.08181 2.10784 2.09351 2.09915 2.09304 2.09095 2.09828 2.09334 2.09154 2.22287 2.22584 1.83417 1.87380 1.87419 1.87812 1.94644 1.93949 1.94768 1.94325 1.95852 1.89543 1.89054 1.88327 1.89072 2.80799 0.74493 2.11567 1.95105 1.89588 1.94976 1.88537 1.89428 1.88534 1.94980 1.89493 1.95153 1.88303 1.89669 1.88558 2.10665 2.11597 2.06043 1.75647 2.10358 2.11387 2.06565 0.00327 3.13890 -3.11930 0.01633 -3.07836 0.00946 0.04472 3.13254 -0.00994 -3.12798 3.13761 0.01957 -3.06514 0.00423 0.05356 3.12293 0.00810 -3.09454 3.08179 -0.02086 -1.85275 1.33922 -0.01496 3.08748 3.07607 -0.10468 2.70613 -2.92389 -0.35519 2.75568 2.82749 -0.34482 -0.00096 3.12770 -3.09497 0.03369 3.08787 -0.02849 -0.11333 3.05350 -0.02946 3.09737 -3.10611 0.02072 -0.05104 3.07406 -3.11221 0.01289 -3.06803 0.04828 -0.02794 3.08837 -0.01526 3.10837 -3.04633 0.07730 0.03459 -3.08933 -3.09310 0.06617 -0.01361 3.13669 3.11278 -0.02011 -0.00152 -3.13451 3.12076 -0.01223 -3.12425 0.00654 0.01509 -3.13730 0.00576 -3.12147 -3.13808 0.01787 -0.01107 3.14130 3.12189 -0.00892 -3.13310 0.00136 0.00534 3.13980 0.00646 -3.11772 -3.13828 0.02072 -0.00772 3.14100 3.12534 -0.00912 -1.09948 1.02295 3.11258 3.13518 -1.02559 1.06405 0.94996 3.07239 -1.12116 1.06187 3.14057 -1.06473 3.11017 -1.09432 0.98357 -0.99236 1.08634 -3.11897 1.06673 3.14118 -1.06337 -0.98008 1.09437 -3.11018 3.11859 -1.09015 0.98849 -3.03775 2.74280 1.08394 0.58130 -0.95936 -1.46199 1.97481 -1.40162 -0.98907 2.13502 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.002374 0.000504 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.118170e-09 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 2 2 3 3 4 4 5 5 10 11 12 12 12 13 13 13 14 14 15 16 16 16 17 17 18 18 18 19 19 20 23 29 30 30 30 31 31 31 32 35 35 35 39 39 39 43 45 2 5 6 3 7 4 8 9 11 10 11 32 28 14 28 45 15 28 43 15 17 19 20 21 45 20 22 23 24 43 23 25 26 27 30 31 35 39 32 33 34 44 36 37 38 40 41 42 44 46 1.4088 1.3693 1.0914 1.4098 1.0896 1.3687 1.0913 1.0863 1.3962 1.0866 1.3963 2.831 1.4418 1.4163 1.5776 1.3969 1.4175 1.5796 1.3976 1.4827 1.3902 1.3902 1.3934 1.0923 1.3985 1.3977 1.0926 1.3933 1.0923 1.3983 1.3973 1.0926 1.0924 1.0924 2.2171 1.5231 1.5242 1.524 1.098 1.0991 1.1039 2.5731 1.0993 1.1038 1.0993 1.0991 1.1039 1.0994 1.0924 1.0925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 2 2 5 1 1 3 2 2 4 3 3 9 1 1 10 5 4 4 5 14 14 28 15 15 28 12 12 15 13 13 14 20 20 21 14 14 20 23 23 24 15 15 23 16 16 17 18 18 19 11 11 12 29 29 29 31 31 35 30 30 30 32 32 33 10 10 31 30 30 30 36 36 37 30 30 30 40 40 41 13 13 18 32 12 12 16 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 28 28 28 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 35 35 35 35 35 35 39 39 39 39 39 39 43 43 43 44 45 45 45 5 6 6 3 7 7 4 8 8 9 11 11 10 11 11 32 5 28 28 28 45 45 28 43 43 15 17 17 14 19 19 21 45 45 20 22 22 24 43 43 23 25 25 17 26 26 19 27 27 12 13 13 31 35 39 35 39 39 32 33 34 33 34 34 31 44 44 36 37 38 37 38 38 40 41 42 41 42 42 18 44 44 43 16 46 46 120.9476 120.9008 118.143 116.8903 121.553 121.5557 121.0246 120.9056 118.0565 121.9996 122.2805 115.601 121.9977 122.3496 115.5869 71.9012 116.5011 121.4837 121.976 106.3627 118.2549 135.3044 106.1299 118.0516 135.5935 111.0829 121.4406 127.4717 111.2495 121.4837 127.259 119.8825 120.2839 119.8335 119.1925 120.8462 119.9594 119.9281 120.2548 119.8168 119.2787 120.7703 119.9491 120.2725 119.9222 119.8025 120.2232 119.9394 119.8362 127.3616 127.5308 105.09 107.3607 107.3831 107.6081 111.5224 111.1256 111.5939 111.3409 112.2138 108.6 108.3207 107.9032 108.3303 160.8369 42.6779 121.1634 111.787 108.6258 111.7127 108.0238 108.5342 108.0221 111.715 108.5718 111.8138 107.8902 108.6727 108.0356 120.7017 121.2354 118.0552 100.647 120.5257 121.1155 118.3536 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 5 5 6 6 2 2 6 6 1 1 7 7 2 2 8 8 3 3 9 9 1 11 1 1 10 10 5 5 4 4 5 5 28 28 45 45 14 14 45 45 14 14 28 28 28 28 43 43 15 15 43 43 15 15 28 28 12 12 17 17 12 12 15 15 13 13 14 14 21 21 45 45 20 20 21 21 14 14 22 22 24 24 43 43 23 23 24 24 15 15 25 25 29 29 29 35 35 35 39 39 39 29 29 29 31 31 31 39 39 39 29 29 29 31 31 31 35 35 35 30 30 33 33 34 34 10 31 13 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 32 32 43 2 2 2 2 5 5 5 5 3 3 3 3 4 4 4 4 11 11 11 11 10 10 11 11 11 11 32 32 28 28 28 28 14 14 14 14 28 28 28 28 45 45 45 45 15 15 15 15 28 28 28 28 43 43 43 43 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 45 45 45 45 20 20 20 20 23 23 23 23 43 43 43 43 23 23 23 23 31 31 31 31 31 31 31 31 31 35 35 35 35 35 35 35 35 35 39 39 39 39 39 39 39 39 39 32 32 32 32 32 32 44 44 44 3 7 3 7 10 11 10 11 4 8 4 8 9 11 9 11 5 28 5 28 32 32 4 28 4 28 31 44 12 13 12 13 15 17 15 17 11 13 11 13 16 46 16 46 14 19 14 19 11 12 11 12 18 44 18 44 13 19 13 19 20 22 20 22 23 25 23 25 17 26 17 26 12 46 12 46 16 26 16 26 19 27 19 27 13 44 13 44 18 27 18 27 32 33 34 32 33 34 32 33 34 36 37 38 36 37 38 36 37 38 40 41 42 40 41 42 40 41 42 10 44 10 44 10 44 43 43 32 0.1897 179.8465 -178.7201 0.9367 -176.3772 0.5426 2.5618 179.4816 -0.5715 -179.2232 179.7717 1.12 -175.6203 0.2404 3.0688 178.9295 0.4697 -177.2964 176.5776 -1.1885 -106.1548 76.7301 -0.8616 176.8926 176.2423 -6.0035 155.1407 -167.5381 -20.363 157.8783 161.9939 -19.7649 -0.0565 179.2034 -177.33 1.9299 176.9259 -1.6296 -6.4894 174.9551 -1.6877 177.4667 -177.967 1.1874 -2.9223 176.1314 -178.3126 0.7411 -175.7891 2.7632 -1.6066 176.9457 -0.8762 178.0939 -174.5418 4.4284 1.9814 -177.0047 -177.223 3.7909 -0.7794 179.7195 178.3505 -1.1507 -0.0883 -179.5948 178.8037 -0.7029 -179.007 0.3747 0.8641 -179.7543 0.3303 -178.8471 -179.7986 1.024 -0.6344 179.9832 178.8712 -0.5111 -179.512 0.0787 0.307 179.8977 0.3707 -178.6315 -179.8102 1.1876 -0.4428 179.9661 179.0679 -0.5232 -62.9952 58.6114 178.338 179.6327 -58.7607 60.9659 54.4289 176.0355 -64.2379 60.8402 179.9411 -61.0053 178.1988 -62.7003 56.3533 -56.8582 62.2426 -178.7038 61.1162 179.9737 -60.9295 -56.1571 62.7003 -178.2029 178.6792 -62.4634 56.6334 -174.1637 157.1318 61.9921 33.2875 -55.0802 -83.7847 113.1393 -80.3097 -56.6416 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 483 A 458 A 458 796 483 93 92 2256.8862917450 46 46 46 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0436921083 0.000000 1.408753 0.000000 2.401778 1.409773 0.000000 2.753636 2.418596 1.368652 0.000000 1.369277 2.417326 2.751782 2.374647 0.000000 1.091380 2.180563 3.407034 3.844312 2.115601 0.000000 2.185900 1.089567 2.186852 3.409809 3.408916 2.539449 0.000000 3.406845 2.181434 1.091258 2.114004 3.842350 4.337026 2.540549 0.000000 3.837579 3.414843 2.151485 1.086277 3.340436 4.927750 4.325588 2.458423 0.000000 2.152337 3.414345 3.836290 3.340509 1.086640 2.460546 4.325569 4.926308 4.203832 0.000000 2.422972 2.841055 2.421499 1.396194 1.396334 3.392816 3.930621 3.390871 2.107143 2.107399 0.000000 5.119322 5.393762 4.522623 3.158663 3.956154 6.048338 6.459254 5.120042 2.740502 4.179563 2.707088 0.000000 4.525777 5.383972 5.103996 3.945559 3.171951 5.128884 6.447293 6.026922 4.161466 2.775511 2.710858 2.506260 0.000000 6.141791 6.604301 5.841729 4.477282 4.856939 6.968545 7.687855 6.486140 4.102447 4.804896 3.794901 1.416259 2.393926 0.000000 5.859303 6.597256 6.114579 4.828318 4.504163 6.518712 7.679502 6.926741 4.751248 4.163925 3.794643 2.390552 1.417476 1.482652 0.000000 7.156444 7.107571 5.954189 4.734007 6.161745 8.158424 8.076916 6.178429 3.889097 6.509310 4.827624 2.427300 4.836431 2.778277 4.250956 0.000000 7.465001 7.830891 6.946569 5.582116 6.207317 8.320924 8.900983 7.467570 5.020445 6.178574 5.079509 2.447940 3.735265 1.390192 2.576586 2.420525 0.000000 5.951804 7.082278 7.127271 6.146082 4.752571 6.184290 8.044449 8.118279 6.485955 3.944075 4.834208 4.837220 2.429830 4.252087 2.778594 6.985598 5.292858 0.000000 6.965738 7.816525 7.426192 6.170486 5.614762 7.507211 8.883552 8.262058 6.112736 5.099030 5.078949 3.731126 2.449559 2.574266 1.390238 5.291416 3.170923 2.419461 0.000000 7.900683 8.042899 6.987140 5.680069 6.759120 8.842918 9.066116 7.327527 4.925769 6.914396 5.496108 2.810736 4.773618 2.404517 3.819441 1.393443 1.397714 6.589760 4.558576 0.000000 7.796418 7.583597 6.344814 5.254625 6.918959 8.825971 8.481627 6.398103 4.327626 7.361507 5.573324 3.414104 5.879649 3.870504 5.342147 1.092272 3.409041 8.068915 6.373612 2.156698 0.000000 8.295923 8.760930 7.940704 6.572126 6.991525 9.092397 9.841373 8.500591 6.056320 6.835689 5.959043 3.440718 4.215935 2.164277 2.862461 3.409189 1.092620 5.302621 2.947182 2.161646 4.308416 0.000000 6.999334 8.021976 7.862448 6.729324 5.710683 7.357656 9.039500 8.786451 6.863836 5.003501 5.499589 4.771914 2.813904 3.818648 2.405265 6.588871 4.558593 1.393314 1.397306 5.937621 7.679296 4.323301 0.000000 6.333005 7.551115 7.766346 6.906619 5.266859 6.390114 8.439492 8.786293 7.346257 4.370945 5.580220 5.880873 3.415963 5.343430 3.870874 8.069080 6.375100 1.092288 3.408500 7.680315 9.149667 6.338014 2.157083 0.000000 7.965131 8.746891 8.250277 6.945557 6.608347 8.550122 9.824853 9.021814 6.752341 6.141764 5.955479 4.209086 3.441687 2.857051 2.163465 5.299418 2.943945 3.408221 1.092556 4.321219 6.334889 2.360407 2.161118 4.308212 0.000000 8.986115 9.096837 8.003963 6.719868 7.850259 9.931562 10.106620 8.280776 5.915860 7.993015 6.584522 3.903140 5.787530 3.395603 4.725945 2.157257 2.159815 7.452080 5.269016 1.092435 2.482576 2.486319 6.666127 8.532730 4.833649 0.000000 8.018070 9.073059 8.942141 7.815964 6.753442 8.315991 10.076104 9.865919 7.934913 6.000039 6.587566 5.785085 3.906318 4.724182 3.396310 7.450639 5.267767 2.157321 2.159805 6.665313 8.531163 4.834087 1.092429 2.483484 2.486267 7.282170 0.000000 3.745163 4.282030 3.740101 2.476064 2.482121 4.597217 5.371488 4.589353 2.630577 2.642865 1.441826 1.577592 1.579577 2.398637 2.397575 3.972228 3.738320 3.976226 3.737177 4.354323 4.895259 4.556117 4.356224 4.899338 4.552764 5.443496 5.445025 0.000000 5.609907 5.616023 4.833202 3.981097 4.890102 6.467554 6.464506 5.191971 3.641913 5.324982 3.992907 3.864083 4.149467 4.254554 4.387084 5.168142 5.036926 5.593677 5.223187 5.440215 5.866689 5.661762 5.772773 6.342521 5.748465 6.286050 6.623193 3.712238 0.000000 4.896818 5.024380 4.757723 4.373344 4.529192 5.491041 5.681054 5.238466 4.552251 4.921190 4.247389 5.295558 4.706397 5.772162 5.440438 7.063958 6.821152 5.611809 6.162818 7.398809 7.795027 7.401800 6.238100 6.036769 6.924036 8.327007 7.048589 4.476945 2.217100 0.000000 4.312835 4.861688 4.888041 4.418142 3.786543 4.731460 5.597282 5.629940 4.833365 3.884989 3.835461 5.119233 3.844238 5.456201 4.778291 7.234471 6.654243 4.359898 5.385291 7.451154 8.095020 7.155853 5.201216 4.660391 6.282772 8.435646 6.005490 3.990490 3.041509 1.523144 0.000000 3.346425 4.013444 4.074762 3.548880 2.698917 3.843020 4.849674 4.935086 4.096000 2.831028 2.815663 4.409312 3.123305 4.894777 4.255056 6.647273 6.188904 4.026188 5.049057 6.955412 7.512460 6.780904 4.949929 4.437195 6.016179 7.992411 5.871479 3.106681 3.199540 2.177836 1.098050 0.000000 5.105122 5.778573 5.738508 5.074242 4.360079 5.500343 6.581326 6.511029 5.381770 4.242305 4.319122 5.113611 3.580608 5.157510 4.305620 7.215134 6.282808 3.662087 4.667788 7.223485 8.147365 6.633248 4.380964 3.950223 5.520845 8.158184 5.091074 4.110549 3.167264 2.189511 1.099145 1.781175 0.000000 4.443586 5.047282 5.340242 5.104567 4.176278 4.629587 5.623965 6.082515 5.655698 4.213583 4.534564 6.120699 4.672963 6.478503 5.704095 8.286654 7.708102 4.852345 6.226666 8.527756 9.137500 8.188129 5.849869 4.921861 7.162016 9.522350 6.577454 4.874852 4.053860 2.147351 1.103888 1.780314 1.786018 0.000000 6.318015 6.429458 6.197328 5.866806 5.999663 6.810593 6.981228 6.577989 5.962374 6.304820 5.758102 6.570859 5.905489 6.866990 6.475745 8.183463 7.785495 6.415174 6.974986 8.392718 8.895610 8.237199 6.946618 6.711124 7.636228 9.232701 7.596818 5.871861 3.042676 1.524191 2.519231 3.480909 2.790825 2.755266 0.000000 6.933730 6.841697 6.461267 6.188397 6.681554 7.503996 7.334785 6.668426 6.144771 7.106366 6.299795 6.961495 6.647151 7.321069 7.121624 8.311757 8.126439 7.356534 7.679086 8.583456 8.919905 8.612600 7.789854 7.722785 8.257869 9.362948 8.447326 6.441121 3.185270 2.185275 3.485130 4.336554 3.800020 3.770708 1.099308 0.000000 6.415663 6.570588 6.556655 6.401117 6.265549 6.750117 6.998916 6.960538 6.645612 6.530719 6.255182 7.388842 6.497215 7.719854 7.207518 9.132366 8.717563 6.790412 7.668779 9.371016 9.856070 9.164963 7.474560 6.928680 8.399006 10.243896 8.088133 6.519231 4.055159 2.148543 2.770210 3.769563 3.152506 2.546279 1.103810 1.782631 0.000000 6.922391 7.182390 6.923550 6.417135 6.422654 7.402624 7.821872 7.377061 6.455514 6.578906 6.138258 6.617263 5.789229 6.683040 6.186519 8.213213 7.518974 6.007472 6.484946 8.238145 8.988110 7.834331 6.400319 6.278379 7.068314 9.024814 6.936979 6.005375 3.185882 2.184311 2.765051 3.784687 2.583884 3.096002 1.099254 1.784679 1.782568 0.000000 4.328923 4.102566 3.890109 3.928815 4.365350 4.940610 4.564922 4.199949 4.224604 5.019443 4.184589 5.728485 5.458876 6.511226 6.354713 7.395923 7.598374 6.662121 7.270149 7.986547 7.993009 8.325683 7.405071 7.083036 8.074966 8.945611 8.295157 4.853506 3.046714 1.524025 2.513142 2.736110 3.483188 2.775058 2.521029 2.771984 2.768300 3.486183 0.000000 3.383983 3.063386 2.802730 2.913308 3.475725 4.118179 3.624594 3.206535 3.344682 4.268263 3.276725 5.093711 4.977605 6.038780 5.966584 6.806300 7.181718 6.454041 7.021204 7.510567 7.384586 7.993766 7.231724 6.946742 7.863412 8.512208 8.199821 4.154058 3.192317 2.184084 2.755723 2.520176 3.762791 3.126595 3.486100 3.786155 3.778464 4.341474 1.099113 0.000000 4.433186 4.277545 4.401168 4.658611 4.695174 4.821178 4.546626 4.737792 5.118229 5.277156 4.820092 6.637783 6.085216 7.398504 7.094844 8.422311 8.546705 7.024202 7.939357 9.002421 9.036851 9.243889 7.905464 7.291134 8.803019 9.980992 8.753524 5.602960 4.057916 2.147741 2.761940 3.081113 3.784984 2.565062 2.769290 3.123831 2.557596 3.778914 1.103868 1.781009 0.000000 5.149400 4.675167 4.249600 4.357039 5.235111 5.825208 5.038550 4.287065 4.444740 5.974308 4.876081 6.160377 6.248578 6.985321 7.012393 7.526189 7.947342 7.578363 7.955494 8.182798 8.006108 8.702053 8.210678 8.055117 8.675166 9.078258 9.093607 5.513069 3.191922 2.185553 3.481003 3.754575 4.343966 3.784761 2.770687 2.567086 3.119185 3.785566 1.099430 1.786213 1.782909 0.000000 4.609363 5.706878 5.744783 4.794318 3.371832 4.940567 6.689384 6.750349 5.218761 2.633584 3.460426 3.896640 1.397577 3.696068 2.413646 6.230929 4.959629 1.398317 2.801220 6.099532 7.277076 5.257265 2.420723 2.160389 3.893713 7.075981 3.409939 2.757254 4.820606 4.807871 3.587816 2.975358 3.194886 4.165895 5.869285 6.771775 6.266375 5.685998 5.647790 5.285879 6.053046 6.578854 0.000000 3.889171 5.102862 5.385619 4.658584 2.826596 4.053570 6.003997 6.435615 5.283197 1.981101 3.332522 4.496515 2.174812 4.567894 3.419503 6.908902 5.895822 2.141346 3.892790 6.943594 7.908299 6.281564 3.395745 2.455332 4.985102 7.962244 4.290650 3.098203 5.095573 4.639018 3.278834 2.573105 3.129979 3.621804 5.743549 6.696688 5.972626 5.705225 5.293452 4.898780 5.531113 6.308874 1.092366 0.000000 5.760661 5.727057 4.618857 3.364010 4.796987 6.770559 6.715082 4.949686 2.605070 5.221096 3.451534 1.396929 3.894594 2.414610 3.693982 1.398500 2.803350 6.230883 4.957441 2.421346 2.160720 3.895914 6.098479 7.277211 5.253405 3.410344 7.074539 2.751971 4.407813 6.052547 6.145198 5.458300 6.254414 7.151020 7.309774 7.521538 8.179250 7.450140 6.269645 5.583883 7.249349 6.498727 5.278014 5.813194 0.000000 5.387698 5.126827 3.919992 2.839107 4.641225 6.434781 6.035606 4.100755 2.007791 5.253429 3.317120 2.173104 4.488932 3.419032 4.562298 2.144914 3.895197 6.904370 5.890676 3.398576 2.460838 4.987595 6.938990 7.903685 6.275835 4.293991 7.957612 3.087938 4.662795 6.130233 6.327278 5.586915 6.616984 7.266962 7.452441 7.601487 8.267273 7.746496 6.076805 5.287349 7.032290 6.234575 5.808177 6.171101 1.092528 0.000000 C21H22BIN(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 403.9468699999999 AuxInfo=1/0/N:2,20,23,16,18,1,3,17,19,45,43,5,4,14,15,12,13,28,11;31,35,39,30,29/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3;/rA:46nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHBICCHHHCHHHCHHHC3HC3H/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;;s29;s30;s31;s31;s31;s30;s35;s35;s35;s30;s39;s39;s39;s13s18;s43;s12s16;s45;/rC:2.0797,3.1076,1.797;2.7034,3.5554,.6158;2.0711,3.2306,-.6016;.9121,2.5031,-.6225;.9159,2.3877,1.7494;2.5015,3.34,2.7763;3.6281,4.1309,.6423;2.5041,3.5337,-1.5564;.4491,2.1843,-1.552;.3898,2.0835,2.6502;.2944,2.0509,.5452;-1.9153,1.0965,-.6937;-1.4378,.2652,1.622;-2.8726,.1341,-.2899;-2.5743,-.377,1.0695;-3.1564,1.3705,-2.7617;-3.936,-.2202,-1.1122;-1.694,-1.129,3.5955;-3.2587,-1.367,1.7654;-4.0708,.3998,-2.3576;-3.277,1.8626,-3.7293;-4.6665,-.9673,-.7927;-2.8155,-1.739,3.0373;-1.3471,-1.4291,4.5867;-4.1295,-1.859,1.3258;-4.9026,.1289,-3.0118;-3.3468,-2.5155,3.5924;-.8949,1.237,.5013;.9524,-1.4155,-1.3243;2.6685,-1.4401,.0792;2.1161,-1.1932,1.477;1.6496,-.2021,1.553;1.3728,-1.9483,1.7694;2.9515,-1.2312,2.1976;3.3251,-2.8114,-.0283;3.6973,-3.007,-1.0441;4.185,-2.8458,.663;2.6318,-3.6173,.251;3.6221,-.3273,-.339;3.1432,.6605,-.2844;4.4838,-.3249,.3509;4.0033,-.4778,-1.3592;-1.0078,-.1358,2.8898;-.12,.3023,3.3516;-2.0858,1.7196,-1.9323;-1.3987,2.4981,-2.2721; 0.2117514 0.1600606 0.1511985 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 480 480 480 480 480 MxSgAt= 46 MxSgA2= 46. 1 open 1 1 1 -1189.97660782724 -1189.97660783 1 0.7879 9.953180280002e+02 -7.208316168134e+03 2.766178932670e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572385406 LenY= 1572151634 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7879 Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 53. 13842 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 6.76D-14 1.00D-09 XBig12= 3.93D+02 1.07D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 6.76D-14 1.00D-09 XBig12= 4.61D+01 2.17D+00. 138 vectors produced by pass 2 Test12= 6.76D-14 1.00D-09 XBig12= 1.71D+00 2.16D-01. 138 vectors produced by pass 3 Test12= 6.76D-14 1.00D-09 XBig12= 4.00D-02 2.82D-02. 138 vectors produced by pass 4 Test12= 6.76D-14 1.00D-09 XBig12= 5.23D-04 1.69D-03. 138 vectors produced by pass 5 Test12= 6.76D-14 1.00D-09 XBig12= 4.91D-06 2.05D-04. 138 vectors produced by pass 6 Test12= 6.76D-14 1.00D-09 XBig12= 4.33D-08 1.52D-05. 78 vectors produced by pass 7 Test12= 6.76D-14 1.00D-09 XBig12= 3.99D-10 1.32D-06. 23 vectors produced by pass 8 Test12= 6.76D-14 1.00D-09 XBig12= 3.36D-12 1.03D-07. 3 vectors produced by pass 9 Test12= 6.76D-14 1.00D-09 XBig12= 3.28D-14 1.27D-08. 2 vectors produced by pass 10 Test12= 6.76D-14 1.00D-09 XBig12= 5.30D-16 1.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 1072 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 298.88 Bohr**3. 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Gaussian 16 16-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 132 C1[X(C21H22BIN)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 403.9468699999999 AuxInfo=1/0/N:2,20,23,16,18,1,3,17,19,45,43,5,4,14,15,12,13,28,11;31,35,39,30,29/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3;/rA:46nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHBICCHHHCHHHCHHHC3HC3H/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;;s29;s30;s31;s31;s31;s30;s35;s35;s35;s30;s39;s39;s39;s13s18;s43;s12s16;s45;/rC:2.1878,3.5315,.6363;2.836,3.5272,-.6145;2.2078,2.8142,-1.6558;1.0291,2.1511,-1.4457;1.0049,2.8663,.8186;2.6057,4.0798,1.4823;3.7762,4.055,-.7712;2.659,2.7572,-2.6478;.5672,1.5399,-2.2158;.4611,2.9057,1.7585;.3869,2.1465,-.2059;-1.8355,.8715,-1.0798;-1.4058,.8853,1.3893;-2.8235,.131,-.3861;-2.5539,.1171,1.0718;-3.0468,.4384,-3.1382;-3.8878,-.4626,-1.055;-1.7214,.2692,3.7184;-3.2729,-.554,2.0544;-3.9922,-.3106,-2.4405;-3.1436,.5665,-4.2186;-4.6422,-1.0356,-.5106;-2.8536,-.4712,3.3847;-1.3934,.3241,4.7588;-4.1525,-1.1483,1.7957;-4.8244,-.7731,-2.9763;-3.4121,-.9945,4.1642;-.8242,1.395,.0119;.9672,-1.7672,-.744;2.6672,-1.3418,.6141;2.1073,-.6125,1.8285;1.6679,.3536,1.5469;1.3402,-1.2021,2.35;2.9338,-.4168,2.5336;3.2864,-2.6796,1.0016;3.6635,-3.224,.1242;4.1376,-2.4912,1.6785;2.5678,-3.3225,1.5295;3.6559,-.4652,-.1454;3.2042,.4906,-.4461;4.5101,-.2429,.5176;4.0433,-.9691,-1.0424;-1.0004,.9398,2.7257;-.1056,1.4908,3.0241;-1.9756,1.0294,-2.4607;-1.2635,1.6258,-3.0359; chk=24_tBuI_a.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 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 12 12 12 12 12 1 1 1 1 1 14 12 12 12 12 12 12 12 12 12 1 1 12 1 1 1 1 11 127 12 12 1 1 1 12 1 1 1 12 1 1 1 12 1 12 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 126.9004000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 0 0 0 0 0 1 1 1 1 1 2 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 3 5 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 0 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 5830.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "24_tBuI_a.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1217 A 1071 A 1071 1656 1217 93 92 2256.8862917449 46 46 46 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0436921083 0.000000 1.408753 0.000000 2.401778 1.409773 0.000000 2.753636 2.418596 1.368652 0.000000 1.369277 2.417326 2.751782 2.374647 0.000000 1.091380 2.180563 3.407034 3.844312 2.115601 0.000000 2.185900 1.089567 2.186852 3.409809 3.408916 2.539449 0.000000 3.406845 2.181434 1.091258 2.114004 3.842350 4.337026 2.540549 0.000000 3.837579 3.414843 2.151485 1.086277 3.340436 4.927750 4.325588 2.458423 0.000000 2.152337 3.414345 3.836290 3.340509 1.086640 2.460546 4.325569 4.926308 4.203832 0.000000 2.422972 2.841055 2.421499 1.396194 1.396334 3.392816 3.930621 3.390871 2.107143 2.107399 0.000000 5.119322 5.393762 4.522623 3.158663 3.956154 6.048338 6.459254 5.120042 2.740502 4.179563 2.707088 0.000000 4.525777 5.383972 5.103996 3.945559 3.171951 5.128884 6.447293 6.026922 4.161466 2.775511 2.710858 2.506260 0.000000 6.141791 6.604301 5.841729 4.477282 4.856939 6.968545 7.687855 6.486140 4.102447 4.804896 3.794901 1.416259 2.393926 0.000000 5.859303 6.597256 6.114579 4.828318 4.504163 6.518712 7.679502 6.926741 4.751248 4.163925 3.794643 2.390552 1.417476 1.482652 0.000000 7.156444 7.107571 5.954189 4.734007 6.161745 8.158424 8.076916 6.178429 3.889097 6.509310 4.827624 2.427300 4.836431 2.778277 4.250956 0.000000 7.465001 7.830891 6.946569 5.582116 6.207317 8.320924 8.900983 7.467570 5.020445 6.178574 5.079509 2.447940 3.735265 1.390192 2.576586 2.420525 0.000000 5.951804 7.082278 7.127271 6.146082 4.752571 6.184290 8.044449 8.118279 6.485955 3.944075 4.834208 4.837220 2.429830 4.252087 2.778594 6.985598 5.292858 0.000000 6.965738 7.816525 7.426192 6.170486 5.614762 7.507211 8.883552 8.262058 6.112736 5.099030 5.078949 3.731126 2.449559 2.574266 1.390238 5.291416 3.170923 2.419461 0.000000 7.900683 8.042899 6.987140 5.680069 6.759120 8.842918 9.066116 7.327527 4.925769 6.914396 5.496108 2.810736 4.773618 2.404517 3.819441 1.393443 1.397714 6.589760 4.558576 0.000000 7.796418 7.583597 6.344814 5.254625 6.918959 8.825971 8.481627 6.398103 4.327626 7.361507 5.573324 3.414104 5.879649 3.870504 5.342147 1.092272 3.409041 8.068915 6.373612 2.156698 0.000000 8.295923 8.760930 7.940704 6.572126 6.991525 9.092397 9.841373 8.500591 6.056320 6.835689 5.959043 3.440718 4.215935 2.164277 2.862461 3.409189 1.092620 5.302621 2.947182 2.161646 4.308416 0.000000 6.999334 8.021976 7.862448 6.729324 5.710683 7.357656 9.039500 8.786451 6.863836 5.003501 5.499589 4.771914 2.813904 3.818648 2.405265 6.588871 4.558593 1.393314 1.397306 5.937621 7.679296 4.323301 0.000000 6.333005 7.551115 7.766346 6.906619 5.266859 6.390114 8.439492 8.786293 7.346257 4.370945 5.580220 5.880873 3.415963 5.343430 3.870874 8.069080 6.375100 1.092288 3.408500 7.680315 9.149667 6.338014 2.157083 0.000000 7.965131 8.746891 8.250277 6.945557 6.608347 8.550122 9.824853 9.021814 6.752341 6.141764 5.955479 4.209086 3.441687 2.857051 2.163465 5.299418 2.943945 3.408221 1.092556 4.321219 6.334889 2.360407 2.161118 4.308212 0.000000 8.986115 9.096837 8.003963 6.719868 7.850259 9.931562 10.106620 8.280776 5.915860 7.993015 6.584522 3.903140 5.787530 3.395603 4.725945 2.157257 2.159815 7.452080 5.269016 1.092435 2.482576 2.486319 6.666127 8.532730 4.833649 0.000000 8.018070 9.073059 8.942141 7.815964 6.753442 8.315991 10.076104 9.865919 7.934913 6.000039 6.587566 5.785085 3.906318 4.724182 3.396310 7.450639 5.267767 2.157321 2.159805 6.665313 8.531163 4.834087 1.092429 2.483484 2.486267 7.282170 0.000000 3.745163 4.282030 3.740101 2.476064 2.482121 4.597217 5.371488 4.589353 2.630577 2.642865 1.441826 1.577592 1.579577 2.398637 2.397575 3.972228 3.738320 3.976226 3.737177 4.354323 4.895259 4.556117 4.356224 4.899338 4.552764 5.443496 5.445025 0.000000 5.609907 5.616023 4.833202 3.981097 4.890102 6.467554 6.464506 5.191971 3.641913 5.324982 3.992907 3.864083 4.149467 4.254554 4.387084 5.168142 5.036926 5.593677 5.223187 5.440215 5.866689 5.661762 5.772773 6.342521 5.748465 6.286050 6.623193 3.712238 0.000000 4.896818 5.024380 4.757723 4.373344 4.529192 5.491041 5.681054 5.238466 4.552251 4.921190 4.247389 5.295558 4.706397 5.772162 5.440438 7.063958 6.821152 5.611809 6.162818 7.398809 7.795027 7.401800 6.238100 6.036769 6.924036 8.327007 7.048589 4.476945 2.217100 0.000000 4.312835 4.861688 4.888041 4.418142 3.786543 4.731460 5.597282 5.629940 4.833365 3.884989 3.835461 5.119233 3.844238 5.456201 4.778291 7.234471 6.654243 4.359898 5.385291 7.451154 8.095020 7.155853 5.201216 4.660391 6.282772 8.435646 6.005490 3.990490 3.041509 1.523144 0.000000 3.346425 4.013444 4.074762 3.548880 2.698917 3.843020 4.849674 4.935086 4.096000 2.831028 2.815663 4.409312 3.123305 4.894777 4.255056 6.647273 6.188904 4.026188 5.049057 6.955412 7.512460 6.780904 4.949929 4.437195 6.016179 7.992411 5.871479 3.106681 3.199540 2.177836 1.098050 0.000000 5.105122 5.778573 5.738508 5.074242 4.360079 5.500343 6.581326 6.511029 5.381770 4.242305 4.319122 5.113611 3.580608 5.157510 4.305620 7.215134 6.282808 3.662087 4.667788 7.223485 8.147365 6.633248 4.380964 3.950223 5.520845 8.158184 5.091074 4.110549 3.167264 2.189511 1.099145 1.781175 0.000000 4.443586 5.047282 5.340242 5.104567 4.176278 4.629587 5.623965 6.082515 5.655698 4.213583 4.534564 6.120699 4.672963 6.478503 5.704095 8.286654 7.708102 4.852345 6.226666 8.527756 9.137500 8.188129 5.849869 4.921861 7.162016 9.522350 6.577454 4.874852 4.053860 2.147351 1.103888 1.780314 1.786018 0.000000 6.318015 6.429458 6.197328 5.866806 5.999663 6.810593 6.981228 6.577989 5.962374 6.304820 5.758102 6.570859 5.905489 6.866990 6.475745 8.183463 7.785495 6.415174 6.974986 8.392718 8.895610 8.237199 6.946618 6.711124 7.636228 9.232701 7.596818 5.871861 3.042676 1.524191 2.519231 3.480909 2.790825 2.755266 0.000000 6.933730 6.841697 6.461267 6.188397 6.681554 7.503996 7.334785 6.668426 6.144771 7.106366 6.299795 6.961495 6.647151 7.321069 7.121624 8.311757 8.126439 7.356534 7.679086 8.583456 8.919905 8.612600 7.789854 7.722785 8.257869 9.362948 8.447326 6.441121 3.185270 2.185275 3.485130 4.336554 3.800020 3.770708 1.099308 0.000000 6.415663 6.570588 6.556655 6.401117 6.265549 6.750117 6.998916 6.960538 6.645612 6.530719 6.255182 7.388842 6.497215 7.719854 7.207518 9.132366 8.717563 6.790412 7.668779 9.371016 9.856070 9.164963 7.474560 6.928680 8.399006 10.243896 8.088133 6.519231 4.055159 2.148543 2.770210 3.769563 3.152506 2.546279 1.103810 1.782631 0.000000 6.922391 7.182390 6.923550 6.417135 6.422654 7.402624 7.821872 7.377061 6.455514 6.578906 6.138258 6.617263 5.789229 6.683040 6.186519 8.213213 7.518974 6.007472 6.484946 8.238145 8.988110 7.834331 6.400319 6.278379 7.068314 9.024814 6.936979 6.005375 3.185882 2.184311 2.765051 3.784687 2.583884 3.096002 1.099254 1.784679 1.782568 0.000000 4.328923 4.102566 3.890109 3.928815 4.365350 4.940610 4.564922 4.199949 4.224604 5.019443 4.184589 5.728485 5.458876 6.511226 6.354713 7.395923 7.598374 6.662121 7.270149 7.986547 7.993009 8.325683 7.405071 7.083036 8.074966 8.945611 8.295157 4.853506 3.046714 1.524025 2.513142 2.736110 3.483188 2.775058 2.521029 2.771984 2.768300 3.486183 0.000000 3.383983 3.063386 2.802730 2.913308 3.475725 4.118179 3.624594 3.206535 3.344682 4.268263 3.276725 5.093711 4.977605 6.038780 5.966584 6.806300 7.181718 6.454041 7.021204 7.510567 7.384586 7.993766 7.231724 6.946742 7.863412 8.512208 8.199821 4.154058 3.192317 2.184084 2.755723 2.520176 3.762791 3.126595 3.486100 3.786155 3.778464 4.341474 1.099113 0.000000 4.433186 4.277545 4.401168 4.658611 4.695174 4.821178 4.546626 4.737792 5.118229 5.277156 4.820092 6.637783 6.085216 7.398504 7.094844 8.422311 8.546705 7.024202 7.939357 9.002421 9.036851 9.243889 7.905464 7.291134 8.803019 9.980992 8.753524 5.602960 4.057916 2.147741 2.761940 3.081113 3.784984 2.565062 2.769290 3.123831 2.557596 3.778914 1.103868 1.781009 0.000000 5.149400 4.675167 4.249600 4.357039 5.235111 5.825208 5.038550 4.287065 4.444740 5.974308 4.876081 6.160377 6.248578 6.985321 7.012393 7.526189 7.947342 7.578363 7.955494 8.182798 8.006108 8.702053 8.210678 8.055117 8.675166 9.078258 9.093607 5.513069 3.191922 2.185553 3.481003 3.754575 4.343966 3.784761 2.770687 2.567086 3.119185 3.785566 1.099430 1.786213 1.782909 0.000000 4.609363 5.706878 5.744783 4.794318 3.371832 4.940567 6.689384 6.750349 5.218761 2.633584 3.460426 3.896640 1.397577 3.696068 2.413646 6.230929 4.959629 1.398317 2.801220 6.099532 7.277076 5.257265 2.420723 2.160389 3.893713 7.075981 3.409939 2.757254 4.820606 4.807871 3.587816 2.975358 3.194886 4.165895 5.869285 6.771775 6.266375 5.685998 5.647790 5.285879 6.053046 6.578854 0.000000 3.889171 5.102862 5.385619 4.658584 2.826596 4.053570 6.003997 6.435615 5.283197 1.981101 3.332522 4.496515 2.174812 4.567894 3.419503 6.908902 5.895822 2.141346 3.892790 6.943594 7.908299 6.281564 3.395745 2.455332 4.985102 7.962244 4.290650 3.098203 5.095573 4.639018 3.278834 2.573105 3.129979 3.621804 5.743549 6.696688 5.972626 5.705225 5.293452 4.898780 5.531113 6.308874 1.092366 0.000000 5.760661 5.727057 4.618857 3.364010 4.796987 6.770559 6.715082 4.949686 2.605070 5.221096 3.451534 1.396929 3.894594 2.414610 3.693982 1.398500 2.803350 6.230883 4.957441 2.421346 2.160720 3.895914 6.098479 7.277211 5.253405 3.410344 7.074539 2.751971 4.407813 6.052547 6.145198 5.458300 6.254414 7.151020 7.309774 7.521538 8.179250 7.450140 6.269645 5.583883 7.249349 6.498727 5.278014 5.813194 0.000000 5.387698 5.126827 3.919992 2.839107 4.641225 6.434781 6.035606 4.100755 2.007791 5.253429 3.317120 2.173104 4.488932 3.419032 4.562298 2.144914 3.895197 6.904370 5.890676 3.398576 2.460838 4.987595 6.938990 7.903685 6.275835 4.293991 7.957612 3.087938 4.662795 6.130233 6.327278 5.586915 6.616984 7.266962 7.452441 7.601487 8.267273 7.746496 6.076805 5.287349 7.032290 6.234575 5.808177 6.171101 1.092528 0.000000 C21H22BIN(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 403.9468699999999 AuxInfo=1/0/N:2,20,23,16,18,1,3,17,19,45,43,5,4,14,15,12,13,28,11;31,35,39,30,29/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3;/rA:46nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHBICCHHHCHHHCHHHC3HC3H/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;;s29;s30;s31;s31;s31;s30;s35;s35;s35;s30;s39;s39;s39;s13s18;s43;s12s16;s45;/rC:2.0797,3.1076,1.797;2.7034,3.5554,.6158;2.0711,3.2306,-.6016;.9121,2.5031,-.6225;.9159,2.3877,1.7494;2.5015,3.34,2.7763;3.6281,4.1309,.6423;2.5041,3.5337,-1.5564;.4491,2.1843,-1.552;.3898,2.0835,2.6502;.2944,2.0509,.5452;-1.9153,1.0965,-.6937;-1.4378,.2652,1.622;-2.8726,.1341,-.2899;-2.5743,-.377,1.0695;-3.1564,1.3705,-2.7617;-3.936,-.2202,-1.1122;-1.694,-1.129,3.5955;-3.2587,-1.367,1.7654;-4.0708,.3998,-2.3576;-3.277,1.8626,-3.7293;-4.6665,-.9673,-.7927;-2.8155,-1.739,3.0373;-1.3471,-1.4291,4.5867;-4.1295,-1.859,1.3258;-4.9026,.1289,-3.0118;-3.3468,-2.5155,3.5924;-.8949,1.237,.5013;.9524,-1.4155,-1.3243;2.6685,-1.4401,.0792;2.1161,-1.1932,1.477;1.6496,-.2021,1.553;1.3728,-1.9483,1.7694;2.9515,-1.2312,2.1976;3.3251,-2.8114,-.0283;3.6973,-3.007,-1.0441;4.185,-2.8458,.663;2.6318,-3.6173,.251;3.6221,-.3273,-.339;3.1432,.6605,-.2844;4.4838,-.3249,.3509;4.0033,-.4778,-1.3592;-1.0078,-.1358,2.8898;-.12,.3023,3.3516;-2.0858,1.7196,-1.9323;-1.3987,2.4981,-2.2721; 0.2117514 0.1600606 0.1511985 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1204 1202 1202 1202 1204 MxSgAt= 46 MxSgA2= 46. 1 open 1 1 1 -1190.47911606082 -1190.69884317362 -0.219727112802 -1190.92585016407 -0.227006990447 -1190.92618446559 -0.000334301518 -1190.92627164799 -0.000087182402 -1190.92628431709 -0.000012669102 -1190.92628498016 -0.000000663073 -1190.92628514969 -0.000000169525 -1190.92628521618 -0.000000066494 -1190.92628525512 -0.000000038940 -1190.92628527353 -0.000000018405 -1190.92628527739 -0.000000003863 -1190.92628527808 -0.000000000689 -1190.92628527816 -0.000000000083 -1190.92628527822 -0.000000000055 -1190.92628528 15 0.7864 1.001438829051e+03 -7.216349175186e+03 2.767141461221e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1569875794 LenY= 1568393488 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7864 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 C C C C C H H H H H N C C C C C C C C C H H C H H H H B I C C H H H C H H H C H H H C H C H 13 13 13 13 13 1 1 1 1 1 14 13 13 13 13 13 13 13 13 13 1 1 13 1 1 1 1 11 127 13 13 1 1 1 13 1 1 1 13 1 1 1 13 1 13 1 -0.02612 0.02935 -0.02589 0.01822 0.01877 0.00185 -0.00674 0.00178 -0.00469 -0.00474 -0.01681 -0.00878 -0.00950 0.00106 0.00114 -0.00240 -0.00234 -0.00254 -0.00254 0.00202 0.00018 0.00017 0.00219 0.00020 0.00019 -0.00046 -0.00049 0.00811 0.00000 0.00002 0.00108 -0.00003 -0.00000 -0.00002 -0.00001 0.00002 -0.00000 -0.00000 -0.00027 0.00004 0.00004 0.00000 0.00260 -0.00054 0.00223 -0.00051 -29.36674 32.99825 -29.10069 20.48359 21.10047 8.25844 -30.14488 7.97723 -20.97278 -21.17306 -5.43280 -9.86829 -10.68251 1.18759 1.27905 -2.69327 -2.62669 -2.85479 -2.85456 2.27209 0.79650 0.76365 2.46353 0.87718 0.83446 -2.05073 -2.18189 11.62935 0.00142 0.02122 1.21672 -0.14994 -0.02220 -0.07294 -0.01015 0.09148 -0.00361 -0.02212 -0.30543 0.17046 0.18824 0.00224 2.91769 -2.42744 2.50694 -2.30159 -10.47878 11.77460 -10.38385 7.30905 7.52917 2.94682 -10.75644 2.84647 -7.48361 -7.55507 -1.93856 -3.52125 -3.81178 0.42376 0.45640 -0.96103 -0.93727 -1.01866 -1.01858 0.81074 0.28421 0.27249 0.87905 0.31300 0.29776 -0.73175 -0.77855 4.14964 0.00051 0.00757 0.43416 -0.05350 -0.00792 -0.02603 -0.00362 0.03264 -0.00129 -0.00789 -0.10899 0.06083 0.06717 0.00080 1.04110 -0.86617 0.89454 -0.82126 -9.79569 11.00703 -9.70694 6.83259 7.03836 2.75472 -10.05525 2.66092 -6.99577 -7.06257 -1.81219 -3.29171 -3.56330 0.39614 0.42665 -0.89838 -0.87617 -0.95225 -0.95218 0.75789 0.26568 0.25472 0.82175 0.29259 0.27835 -0.68405 -0.72780 3.87913 0.00047 0.00708 0.40586 -0.05001 -0.00740 -0.02433 -0.00339 0.03052 -0.00121 -0.00738 -0.10188 0.05686 0.06279 0.00075 0.97324 -0.80971 0.83622 -0.76773 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 0.013638 -0.037517 0.018087 -0.031985 -0.025204 0.003301 0.024319 0.003207 -0.007338 -0.007546 -0.013456 0.006058 -0.002726 0.003892 -0.000528 0.000453 0.001169 0.000521 -0.000792 -0.000858 0.000706 0.000416 0.001790 -0.000079 -0.000220 0.001397 -0.000526 -0.001835 -0.001177 -0.000348 -0.000964 -0.001987 -0.000877 -0.000164 -0.000199 -0.000117 -0.000021 -0.000298 0.000594 0.001724 0.000629 0.000329 -0.005268 0.000869 0.004809 0.000338 -0.080791 0.295736 -0.083743 0.204594 0.200639 -0.002303 0.010495 -0.002570 -0.004823 -0.002753 0.104795 -0.008771 -0.001892 0.004287 0.009611 -0.003832 -0.004760 -0.004168 -0.003164 0.009547 -0.000695 -0.000618 0.008106 0.000319 0.000132 -0.001126 0.001424 0.042968 0.001836 0.001565 0.003151 0.005053 0.001985 0.001091 0.000759 0.000534 0.000552 0.000811 0.000877 0.001075 0.000706 0.000347 0.013462 -0.001060 0.002193 -0.000506 0.067154 -0.258218 0.065656 -0.172610 -0.175435 -0.000997 -0.034813 -0.000637 0.012161 0.010299 -0.091339 0.002713 0.004618 -0.008179 -0.009083 0.003379 0.003590 0.003647 0.003956 -0.008689 -0.000011 0.000203 -0.009896 -0.000239 0.000088 -0.000271 -0.000898 -0.041133 -0.000659 -0.001217 -0.002186 -0.003066 -0.001108 -0.000927 -0.000560 -0.000417 -0.000531 -0.000513 -0.001471 -0.002799 -0.001335 -0.000676 -0.008194 0.000191 -0.007002 0.000168 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 0.103061 -0.335128 0.097067 -0.235998 -0.242778 0.005996 0.013724 0.005664 -0.003716 -0.002340 -0.128360 0.010991 0.014148 -0.017729 -0.018221 0.009888 0.008916 0.011162 0.010543 -0.020321 0.000676 0.000528 -0.022089 0.001150 0.000802 0.000035 0.000962 -0.073248 -0.000874 -0.001422 -0.002345 -0.003014 -0.000672 -0.001353 -0.000711 -0.000569 -0.000657 -0.000467 -0.001845 -0.002949 -0.001570 -0.001221 -0.018506 0.001799 -0.019821 0.001444 -0.002785 -0.022683 0.011099 0.008273 0.002141 -0.003218 0.000311 0.003661 0.016561 -0.017014 0.007646 0.007884 0.010381 -0.011072 -0.012788 0.006648 0.006163 0.004683 0.005197 -0.010460 0.001139 0.000976 -0.014397 -0.000550 -0.000320 0.002044 -0.002079 -0.039646 -0.001090 -0.000423 0.000308 0.001183 0.000151 0.000607 -0.000105 -0.000151 0.000015 -0.000021 -0.000453 -0.000511 -0.000106 -0.000721 -0.012892 -0.000549 -0.012131 0.002384 -0.009908 0.037391 -0.002667 -0.007985 -0.009475 -0.002323 0.002466 0.001741 0.009849 -0.011546 -0.012119 -0.012854 -0.010265 0.013977 0.014480 -0.005758 -0.006237 -0.007942 -0.007770 0.016099 0.000251 0.000017 0.014310 -0.000877 -0.000941 0.001504 -0.001444 0.055212 0.001953 0.000390 -0.000574 -0.001127 -0.000831 -0.000921 0.000217 0.000290 -0.000018 0.000059 0.000803 0.001915 0.000166 0.000906 0.016045 -0.002109 0.014942 -0.000426 -0.539 0.8417 0.0319 0.3788 0.2083 0.9017 0.7524 0.4981 -0.4311 -0.1472 0.0637 0.0835 -19.747 8.547 11.2 -7.046 3.05 3.996 -6.587 2.851 3.736 1 C 13 0.0077 -0.0624 0.998 0.8506 0.5252 0.0263 -0.5258 0.8487 0.0571 -0.2607 -0.2451 0.5059 -34.988 -32.896 67.884 -12.484 -11.738 24.223 -11.671 -10.973 22.644 2 C 13 -0.5183 0.8543 0.0385 -0.3858 -0.2738 0.881 0.7632 0.4417 0.4715 -0.1427 0.0616 0.0811 -19.155 8.269 10.886 -6.835 2.951 3.884 -6.39 2.758 3.631 3 C 13 0.7769 0.4692 -0.4198 0.3471 0.2371 0.9074 -0.5253 0.8507 -0.0213 -0.179 -0.1715 0.3505 -24.019 -23.018 47.037 -8.571 -8.213 16.784 -8.012 -7.678 15.69 4 C 13 0.7403 0.4816 0.4691 -0.4038 -0.2394 0.883 -0.5375 0.8431 -0.0172 -0.1818 -0.1738 0.3556 -24.394 -23.328 47.722 -8.704 -8.324 17.028 -8.137 -7.782 15.918 5 C 13 -0.5212 0.8514 0.0585 0.3506 0.1511 0.9242 0.7781 0.5022 -0.3773 -0.0061 -0.0026 0.0087 -3.272 -1.386 4.658 -1.168 -0.495 1.662 -1.092 -0.462 1.554 6 H 1 0.0079 -0.0566 0.9984 -0.526 0.8489 0.0522 0.8504 0.5256 0.0231 -0.035 0.0021 0.0328 -18.648 1.143 17.505 -6.654 0.408 6.246 -6.22 0.381 5.839 7 H 1 -0.5468 0.831 0.1019 -0.2893 -0.3018 0.9084 0.7857 0.4673 0.4055 -0.0061 -0.0024 0.0085 -3.246 -1.271 4.516 -1.158 -0.453 1.611 -1.083 -0.424 1.506 8 H 1 0.7279 0.4685 -0.5008 -0.528 0.8488 0.0267 0.4376 0.2449 0.8652 -0.0211 -0.0022 0.0233 -11.271 -1.175 12.445 -4.022 -0.419 4.441 -3.76 -0.392 4.151 9 H 1 0.727 0.4225 0.5412 -0.5325 0.8446 0.056 -0.4334 -0.3289 0.839 -0.0216 -0.002 0.0236 -11.509 -1.091 12.6 -4.107 -0.389 4.496 -3.839 -0.364 4.203 10 H 1 0.8411 0.5402 0.0268 -0.0502 0.0287 0.9983 -0.5385 0.841 -0.0513 -0.0957 -0.0921 0.1877 -3.689 -3.551 7.24 -1.316 -1.267 2.584 -1.231 -1.184 2.415 11 N 14 -0.4179 0.758 0.5008 -0.3326 -0.6406 0.6921 0.8454 0.1227 0.5199 -0.0233 0.0108 0.0125 -3.13 1.452 1.677 -1.117 0.518 0.599 -1.044 0.484 0.56 12 C 13 0.6376 -0.6214 -0.4553 0.7695 0.5419 0.338 0.0367 -0.5659 0.8237 -0.0239 0.0118 0.0121 -3.211 1.583 1.628 -1.146 0.565 0.581 -1.071 0.528 0.543 13 C 13 -0.0526 -0.5734 0.8176 0.7795 0.4882 0.3925 -0.6242 0.658 0.4213 -0.0173 -0.0128 0.0301 -2.317 -1.716 4.033 -0.827 -0.612 1.439 -0.773 -0.572 1.345 14 C 13 0.482 -0.1338 0.8659 0.6749 0.687 -0.2695 -0.5588 0.7143 0.4215 -0.0184 -0.014 0.0324 -2.475 -1.875 4.349 -0.883 -0.669 1.552 -0.825 -0.625 1.451 15 C 13 -0.592 0.6915 0.414 -0.2112 -0.6288 0.7483 0.7777 0.3556 0.5184 -0.0157 0.0063 0.0094 -2.113 0.851 1.262 -0.754 0.304 0.45 -0.705 0.284 0.421 16 C 13 -0.5509 0.7212 0.42 0.3861 0.6664 -0.6379 0.7399 0.1892 0.6455 -0.0152 0.0064 0.0088 -2.04 0.856 1.184 -0.728 0.305 0.423 -0.68 0.285 0.395 17 C 13 -0.5612 0.7238 0.4014 0.5727 -0.0104 0.8197 0.5975 0.6899 -0.4087 -0.0172 0.007 0.0102 -2.312 0.942 1.369 -0.825 0.336 0.489 -0.771 0.314 0.457 18 C 13 -0.5922 0.6941 0.4093 0.6859 0.1676 0.7082 0.4229 0.7001 -0.5753 -0.0167 0.0071 0.0096 -2.246 0.959 1.287 -0.802 0.342 0.459 -0.749 0.32 0.429 19 C 13 -0.3042 -0.6309 0.7137 0.7785 0.267 0.568 -0.5489 0.7284 0.41 -0.0185 -0.0155 0.0339 -2.477 -2.074 4.552 -0.884 -0.74 1.624 -0.826 -0.692 1.518 20 C 13 -0.5481 0.7221 0.4221 -0.282 -0.6347 0.7195 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2.46030 2.46432 2.47424 2.48035 2.49131 2.50803 2.51141 2.51868 2.52373 2.53299 2.54795 2.55585 2.56645 2.57119 2.57548 2.58554 2.60313 2.60694 2.62816 2.63418 2.65206 2.65887 2.66855 2.67494 2.68369 2.69397 2.69885 2.72464 2.73868 2.74116 2.75215 2.75659 2.76973 2.77525 2.77714 2.78938 2.79854 2.80404 2.80603 2.80770 2.81544 2.81716 2.82029 2.82346 2.82652 2.83761 2.84521 2.85853 2.86635 2.86703 2.86898 2.87385 2.87848 2.88442 2.88940 2.89472 2.89678 2.90564 2.90979 2.91477 2.92521 2.92736 2.93801 2.94363 2.94637 2.95217 2.95834 2.96508 2.96608 2.97751 2.97943 2.98909 2.99751 3.00208 3.00739 3.01873 3.02080 3.02641 3.02987 3.03257 3.03361 3.04353 3.04565 3.04987 3.06024 3.06489 3.06774 3.07365 3.07685 3.07904 3.08989 3.09288 3.10176 3.10510 3.11103 3.11445 3.11604 3.12029 3.12427 3.12768 3.13171 3.13616 3.13767 3.14579 3.14929 3.15200 3.15465 3.16306 3.16354 3.16623 3.18034 3.18346 3.18467 3.19159 3.19548 3.19966 3.20346 3.20777 3.21024 3.21622 3.21970 3.22416 3.22981 3.23105 3.24102 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4.74724 4.74902 4.75576 4.76087 4.76250 4.77284 4.78720 4.79311 4.80224 4.80422 4.81500 4.82529 4.82952 4.83426 4.85912 4.86624 4.86837 4.87028 4.88213 4.88541 4.88948 4.89322 4.90210 4.90610 4.92321 4.92730 4.94202 4.94627 4.95959 4.96777 4.98074 4.99243 5.00162 5.00487 5.00857 5.01721 5.04467 5.05907 5.08245 5.09571 5.09984 5.10315 5.12349 5.12651 5.14461 5.15180 5.16995 5.17613 5.20359 5.20742 5.21520 5.22083 5.25104 5.25902 5.26818 5.27239 5.28303 5.28687 5.29455 5.29879 5.31255 5.31967 5.32556 5.33362 5.33848 5.34274 5.34935 5.35576 5.37461 5.37671 5.39939 5.40453 5.40642 5.41007 5.41484 5.41985 5.43624 5.44012 5.44396 5.45188 5.46703 5.48077 5.48920 5.49337 5.50612 5.51375 5.52318 5.53432 5.56110 5.58502 5.60050 5.61229 5.63489 5.64370 5.65251 5.68397 5.70050 5.72057 5.72487 5.75283 5.75470 5.76729 5.77698 5.78186 5.79893 5.80883 5.81253 5.81367 5.85072 5.87334 5.87681 5.91675 5.92273 5.94701 6.04456 6.07550 6.10060 6.11079 6.14405 6.21590 6.24371 6.25779 6.26082 6.32216 6.59303 6.77795 6.86970 16.13928 22.69770 22.81811 23.09969 23.16664 23.18602 23.19510 23.22593 23.23157 23.28087 23.29898 23.30457 23.35214 23.45157 23.52476 23.55104 23.66646 23.70856 23.83869 23.88651 24.01434 24.11417 33.13793 34.88820 35.01366 35.18907 43.15113 119.80593 2-A. 2.3381 0.5262 1.2435 2.7000 -151.8614 -161.6072 -155.4064 8.1229 6.3760 -6.0966 4.4303 -5.3155 0.8853 8.1229 6.3760 -6.0966 72.9117 -86.7074 -57.4998 41.8910 -52.6220 -37.0779 17.9805 -13.9380 -18.5051 11.2627 -5517.8462 -3404.6919 -2873.6682 99.3265 37.5393 12.4130 58.3451 23.0717 22.2597 -1408.6852 -1390.5599 -989.1151 4.5395 -31.4253 28.0322 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 NSF 2024-07-16T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1190.9262853 S2=0.786438 S2-1=0. S2A=0.750936 RMSD=7.162e-09 Dipole=0.9201352,0.3431776,0.4049293 Quadrupole=3.52878,-6.6733018,3.1445218,7.1219166,2.3130445,-1.8519846 PG=C01 [X(C21H22B1I1N1)] 0 2.1877778797 3.5314610305 0.636274156 0 2.8360331319 3.5271566667 -0.6144583875 0 2.2077550053 2.814207907 -1.6558179874 0 1.0290790415 2.1510623746 -1.4456550263 0 1.0048571312 2.8663416053 0.8185750072 0 2.6056887746 4.0798476278 1.4822840647 0 3.7762182345 4.0550303606 -0.7711679673 0 2.6589588732 2.7571805289 -2.6477895376 0 0.5671803324 1.5399251773 -2.2158233396 0 0.4610700789 2.9057181352 1.7585391839 0 0.3868761595 2.1464579229 -0.20593289 0 -1.8355351256 0.8714915157 -1.0798181865 0 -1.4057645595 0.8853134643 1.3892796178 0 -2.8235267062 0.1309811128 -0.386054889 0 -2.553929254 0.1170876733 1.0718143067 0 -3.0468101839 0.4384177885 -3.1382267642 0 -3.8878485236 -0.4626018413 -1.0550181571 0 -1.7214484679 0.269190751 3.7184017855 0 -3.2729192769 -0.5540393749 2.0543632134 0 -3.9922171742 -0.3106450464 -2.4405215238 0 -3.1435583982 0.566527568 -4.2186366592 0 -4.6422048474 -1.035634787 -0.510594169 0 -2.8536161312 -0.4711882599 3.384695671 0 -1.3933935293 0.3241499056 4.7588115626 0 -4.1524885342 -1.1482877982 1.7957035902 0 -4.8243995431 -0.7730730972 -2.9762887914 0 -3.4121450527 -0.9944728263 4.164195688 0 -0.8242207851 1.3950346553 0.0119434375 0 0.9672361842 -1.7672300125 -0.7440172138 0 2.6672383496 -1.3417774792 0.614112574 0 2.1073135839 -0.61253916 1.8284697505 0 1.6679025567 0.3535644236 1.5469113576 0 1.3401927458 -1.2021323596 2.3500300011 0 2.9337584876 -0.4168301376 2.5336325088 0 3.2863638255 -2.6795750618 1.0015922829 0 3.663507268 -3.2240271657 0.1242029182 0 4.1376349919 -2.4912028566 1.6785336483 0 2.5678449716 -3.322528477 1.5295139545 0 3.6558809152 -0.465194451 -0.145387158 0 3.2042344941 0.4906419966 -0.446121179 0 4.5100634756 -0.2429305208 0.5175566017 0 4.0433257031 -0.9691163491 -1.0424349981 0 -1.0003569956 0.9398369324 2.7256529443 0 -0.105603335 1.4908265055 3.0241314891 0 -1.9756209178 1.0294471053 -2.4607009267 0 -1.2634969139 1.6258398774 -3.0358636737