Gaussian 16 GINC-O0303 RABBANI15 Checking optimization ES64L-G16RevA.03 13-Dec-2023 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 96 51 C1[X(H3Mo7S24)] CS[SG(HMoS4),X(H2Mo6S20)] UM06L Gen/Auto FOpt #p opt freq um06l/gen/auto pseudo=read scf=(xqc,intrep,maxconventionalcycle=350) 1441.140000000001 -3 1 AuxInfo=1/0/N:1;2;7;12;17;22;27;3;4;5;6;8;9;10;11;13;14;15;16;18;19;20;21;23;24;25;26;28;29;30;31;32;33;34/rA:34nMoMoS0S0S0S0MoS0S0S0S0MoS0S0S0S0MoS0S0S0S0MoS0S0S0S0MoS0S0S0S0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:;3.962,0,0;1.759,-1.014,1.326;3.347,-1.933,-1.291;5.261,.791,-1.58;5.261,-.791,1.58;-1.98,3.429,-.002;0,2.027,1.325;0,3.866,-1.294;-3.321,4.161,-1.575;-1.938,4.949,1.577;-1.98,-3.429,.002;-1.759,-1.014,1.326;-3.347,-1.933,-1.291;-1.938,-4.949,-1.577;-3.321,-4.161,1.575;-3.962,0,0;-1.759,1.014,-1.326;-3.347,1.933,1.291;-5.261,-.791,1.58;-5.261,.791,-1.58;1.98,-3.429,.002;0,-2.027,-1.325;0,-3.866,1.294;3.321,-4.161,1.575;1.938,-4.949,-1.577;1.98,3.429,-.002;1.759,1.014,-1.326;3.347,1.933,1.291;1.938,4.949,1.577;3.321,4.161,-1.575;-1.647,-.948,2.63;1.647,-.948,2.63;0,1.897,2.629; g16 H 0 nprocshared=28 mem=110gb chk=01.chk #p opt freq um06l/gen/auto pseudo=read scf=(xqc,intrep,maxconventional 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=7,11=2,16=1,17=8,25=1,30=1,71=1,74=-53,82=28,116=2/1,2,3 4//1 5/5=2,8=3,13=1,17=20,38=5,85=350/2,8 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=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-53,82=7,116=2/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,17=20,38=5,85=350/2,8 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 Checking optimization 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 98 98 32 32 32 32 98 32 32 32 32 98 32 32 32 32 98 32 32 32 32 98 32 32 32 32 98 32 32 32 32 1 1 1 97.9055000 97.9055000 31.9720718 31.9720718 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 31.9720718 31.9720718 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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 (Enter /usr/local/gaussian/g16a03/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 1 1 1 1 1 1 2 2 2 2 2 3 3 4 7 7 7 7 7 8 8 9 12 12 12 12 12 13 14 17 17 17 22 22 22 27 27 27 3 8 13 18 23 28 3 4 5 6 29 22 33 22 8 9 10 11 19 27 34 27 13 14 15 16 24 32 17 19 20 21 24 25 26 29 30 31 2.425 2.4216 2.425 2.425 2.4216 2.425 2.764 2.4045 2.1931 2.1931 2.4045 2.763 1.3105 2.4039 2.7653 2.4043 2.1928 2.1921 2.4039 2.7653 1.3105 2.4043 2.763 2.4039 2.1921 2.1928 2.4043 1.3105 2.4045 2.4045 2.1931 2.1931 2.4043 2.1928 2.1921 2.4039 2.1921 2.1928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 3 3 3 3 8 8 8 13 13 18 18 23 3 3 3 3 4 4 4 5 5 6 1 1 1 2 2 22 2 8 8 8 8 9 9 9 10 10 11 1 1 1 7 7 27 7 13 13 13 13 14 14 14 15 15 16 1 1 12 12 14 14 14 19 19 20 7 3 3 3 3 4 4 4 24 24 25 12 8 8 8 8 9 9 9 29 29 30 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 12 12 12 12 12 12 12 12 12 12 13 13 13 14 17 17 17 17 17 17 19 22 22 22 22 22 22 22 22 22 22 24 27 27 27 27 27 27 27 27 27 27 29 8 13 23 28 13 18 28 18 23 23 28 28 4 5 6 29 5 6 29 6 29 29 2 22 33 22 33 33 22 9 10 11 19 10 11 19 11 19 19 7 27 34 27 34 34 27 14 15 16 24 15 16 24 16 24 24 12 32 32 17 19 20 21 20 21 21 17 4 24 25 26 24 25 26 25 26 26 22 9 29 30 31 29 30 31 30 31 31 27 92.9129 92.9985 87.0871 87.0015 92.9129 87.0871 87.0871 87.0015 87.0871 92.9129 92.9985 92.9129 76.0422 161.8154 89.6648 80.4147 93.1321 104.3809 150.3609 107.3557 104.3809 93.1321 99.347 99.2926 117.4553 91.5481 121.8041 121.8493 110.9135 76.135 162.0548 89.5515 80.4178 93.2945 104.1975 150.5134 107.2749 104.2308 93.1513 99.312 99.312 117.4785 91.4527 121.857 121.857 110.8787 76.0711 161.7497 89.8249 80.5313 93.1513 104.2308 150.5134 107.2749 104.1975 93.2945 99.2926 117.4553 121.8493 110.9135 150.3609 104.3809 93.1321 93.1321 104.3809 107.3557 110.9135 76.0711 80.5313 89.8249 161.7497 150.5134 104.2308 93.1513 93.2945 104.1975 107.2749 110.8787 76.135 80.4178 89.5515 162.0548 150.5134 104.1975 93.2945 93.1513 104.2308 107.2749 110.9135 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A90 A91 A92 A93 A94 A95 3 8 13 3 8 13 1 1 1 1 1 1 18 23 28 18 23 28 8 3 3 8 3 3 -1 -1 -1 -2 -2 -2 180.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0 180.0 180.0 180.0 180.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 8 8 8 13 13 13 23 23 23 28 28 28 3 3 3 13 13 13 18 18 18 28 28 28 3 3 8 8 18 18 23 23 4 4 4 5 5 5 6 6 6 29 29 29 3 5 6 29 3 4 5 6 1 1 1 1 2 2 2 2 33 33 33 33 2 2 2 2 9 9 9 10 10 10 11 11 11 19 19 19 8 10 11 19 8 9 10 11 1 1 1 1 7 7 7 7 34 34 34 34 7 7 7 7 14 14 15 15 16 16 24 24 13 15 16 24 13 14 15 16 12 12 12 14 20 21 3 4 25 26 8 9 30 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 17 17 17 22 22 22 22 27 27 27 27 3 3 3 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 29 29 29 29 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 19 19 19 19 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 13 13 13 13 13 13 13 13 14 14 14 14 24 24 24 24 17 17 17 19 19 19 24 24 24 24 29 29 29 29 2 22 33 2 22 33 2 22 33 2 22 33 7 27 34 7 27 34 7 27 34 7 27 34 12 32 12 32 12 32 12 32 1 22 33 1 22 33 1 22 33 1 22 33 22 22 22 22 27 27 27 27 4 24 25 26 4 24 25 26 4 24 25 26 3 24 25 26 1 27 34 1 27 34 1 27 34 1 27 34 27 27 27 27 17 17 17 17 9 29 30 31 9 29 30 31 9 29 30 31 8 29 30 31 1 32 1 32 1 32 1 32 17 17 17 17 22 22 22 22 19 20 21 7 7 7 12 12 12 12 2 2 2 2 -86.9264 179.9393 46.5 180.0 86.8657 -46.5737 93.0736 -0.0607 -133.5 0.0 -93.1343 133.4263 179.9394 86.9058 -46.5774 -86.9058 -179.9394 46.5774 -0.0606 -93.0942 133.4226 93.0942 0.0606 -133.4226 -86.8657 46.5737 -179.9393 -46.5 93.1343 -133.4263 0.0607 133.5 -83.7778 15.903 145.5384 -28.9642 70.7165 -159.6481 171.3075 -89.0118 40.6237 78.0743 177.7551 -52.6095 -19.6962 175.1034 66.2927 -58.0879 -95.7665 -58.0879 66.2927 175.1034 83.828 -78.0863 -171.4556 28.6649 -15.905 -177.8193 88.8114 -71.0681 -145.5065 52.5792 -40.7901 159.3304 19.7012 58.1707 -66.5062 -175.2166 -83.8218 15.8604 145.456 -28.5733 71.1089 -159.2956 171.4304 -88.8874 40.7082 78.1585 177.8407 -52.5637 -19.6524 175.0364 66.2898 -57.9466 -95.7715 -58.1707 66.5062 175.2166 83.8218 -78.1585 -171.4304 28.5733 -15.8604 -177.8407 88.8874 -71.1089 -145.456 52.5637 -40.7082 159.2956 19.6524 57.9466 -66.2898 -175.0364 -83.828 145.5065 -28.6649 -159.3304 171.4556 40.7901 78.0863 -52.5792 -19.7012 175.2166 66.5062 -58.1707 -95.6914 -57.9466 66.2898 175.0364 58.0879 -66.2927 -175.1034 58.0879 -175.1034 -66.2927 95.6914 57.9466 -175.0364 -66.2898 95.7715 58.1707 -175.2166 -66.5062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 49141 NPrTT= 181532 LenC2= 38933 LenP2D= 88943. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 839 RedAO= T EigKep= 1.44D-03 NBF= 445 394 NBsUse= 839 1.00D-06 EigRej= -1.00D+00 NBFU= 445 394 Berny optimization. local minimum Step number 41 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00334 0.00459 0.00841 0.00970 0.01001 0.01159 0.01222 0.01382 0.01732 0.01925 0.02032 0.02305 0.02388 0.02689 0.02898 0.03033 0.03172 0.03629 0.03875 0.04123 0.04517 0.04729 0.05128 0.05394 0.05755 0.05924 0.06419 0.06683 0.06837 0.06992 0.07090 0.07560 0.07795 0.08296 0.08600 0.08955 0.09490 0.09898 0.10122 0.10205 0.10410 0.10720 0.10831 0.11284 0.11550 0.11720 0.11815 0.11981 0.12085 0.12225 0.12414 0.12650 0.12670 0.12856 0.12914 0.13282 0.13454 0.13756 0.13922 0.13952 0.14328 0.14526 0.15080 0.15179 0.15495 0.15821 0.16061 0.16785 0.17605 0.18612 0.19246 0.19727 0.20087 0.20228 0.20603 0.20702 0.20868 0.20927 0.21231 0.21428 0.22017 0.22140 0.22410 0.23398 0.24128 0.27140 0.28384 0.28965 0.29642 0.31946 0.35371 0.38132 0.49151 0.57712 1.13120 -7.62032595e-06 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 5.10304 5.10816 5.10596 4.14205 4.13673 4.14143 5.08902 4.58996 4.05926 4.04587 4.52567 5.08675 2.55866 4.58448 5.08465 4.58708 4.05926 4.04565 4.52935 5.09228 2.55828 4.58529 5.08087 4.58610 4.05990 4.04551 4.52686 2.55865 4.58739 4.52648 4.04553 4.05912 4.52841 4.04532 4.05912 4.53073 4.04641 4.05953 1.36408 1.36428 1.49102 1.48793 1.36485 1.48670 1.48646 1.48837 1.49080 1.86697 1.86628 1.86639 1.22869 2.62863 1.71500 1.42459 1.65285 1.77608 2.57688 1.91569 1.78845 1.70963 1.78098 1.78310 1.99233 1.68511 2.08381 2.08329 1.95037 1.23137 2.63189 1.71260 1.42378 1.65421 1.77634 2.57853 1.91592 1.78655 1.70800 1.78008 1.77864 1.99829 1.68434 2.07806 2.08779 1.95036 1.22939 2.62543 1.71781 1.42312 1.65197 1.77777 2.57539 1.91665 1.78744 1.71090 1.78387 1.99303 2.07831 1.94943 2.57549 1.77741 1.65293 1.71021 1.78803 1.91549 2.07428 1.22978 1.42421 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0.00012 0.00009 0.00011 0.00013 0.00004 -0.00001 -0.00001 -0.00002 0.00004 0.00001 -0.00006 -0.00009 0.00003 -0.00000 0.00003 -0.00000 -0.00002 -0.00004 -0.00004 -0.00001 0.00002 0.00001 0.00002 0.00004 -0.00004 -0.00000 0.00001 0.00011 0.00007 0.00005 -0.00004 -0.00013 0.00001 0.00002 -0.00007 -0.00003 -0.00002 0.00001 5.10303 5.10813 5.10591 4.14205 4.13673 4.14150 5.08887 4.58997 4.05929 4.04589 4.52571 5.08673 2.55864 4.58449 5.08462 4.58699 4.05926 4.04565 4.52935 5.09218 2.55826 4.58525 5.08075 4.58608 4.05993 4.04552 4.52689 2.55862 4.58733 4.52650 4.04553 4.05909 4.52842 4.04532 4.05915 4.53081 4.04644 4.05959 1.36406 1.36429 1.49101 1.48794 1.36487 1.48671 1.48648 1.48837 1.49080 1.86700 1.86626 1.86635 1.22869 2.62858 1.71506 1.42459 1.65282 1.77609 2.57688 1.91568 1.78844 1.70966 1.78102 1.78313 1.99238 1.68512 2.08369 2.08330 1.95032 1.23137 2.63187 1.71263 1.42377 1.65418 1.77634 2.57851 1.91590 1.78657 1.70803 1.78014 1.77870 1.99834 1.68432 2.07799 2.08774 1.95033 1.22937 2.62543 1.71779 1.42312 1.65195 1.77777 2.57537 1.91665 1.78749 1.71089 1.78390 1.99309 2.07821 1.94941 2.57551 1.77741 1.65295 1.71019 1.78803 1.91548 2.07428 1.22976 1.42424 1.71479 2.62974 2.57543 1.77807 1.65430 1.71147 1.78449 1.91588 2.07863 1.23038 1.42331 1.70937 2.63468 2.57713 1.77701 1.65535 1.70625 1.78804 1.91626 2.07491 2.85077 2.85506 2.85223 3.37950 2.90605 3.38092 -1.57430 2.97201 0.69829 -2.97475 1.57155 -0.70217 1.80284 0.06596 -2.20776 -0.07248 -1.80936 2.20010 -2.97345 1.57503 -0.70492 -1.57370 2.97478 0.69483 -0.06976 -1.80446 2.19877 1.80613 0.07143 -2.20852 -1.57433 0.69392 -2.97380 -0.70555 1.80748 -2.20746 -0.06848 2.19977 -1.41555 0.39906 2.65287 -0.31707 1.49754 -2.53184 3.12912 -1.33946 0.91435 1.43804 -3.03053 -0.77672 -0.47926 3.11631 1.17336 -1.03206 -1.55450 -1.03092 1.07024 3.03141 1.41337 -1.43609 -3.12900 0.31051 -0.39941 3.03431 1.34141 -1.50227 -2.65348 0.78023 -0.91267 2.52684 0.47928 1.03922 -1.17256 -3.11644 -1.41328 0.39639 2.65186 -0.30996 1.49971 -2.52801 3.13008 -1.34344 0.91203 1.44045 -3.03306 -0.77759 -0.47648 3.11749 1.17392 -1.03051 -1.55737 -1.03202 1.07043 3.03090 1.41422 -1.43923 -3.12742 0.31388 -0.39670 3.03304 1.34485 -1.49703 -2.64540 0.78434 -0.90385 2.53745 0.47590 1.02913 -1.17059 -3.11494 -1.41430 2.65447 -0.31236 -2.52678 3.12944 0.91503 1.43766 -0.77675 -0.48090 3.11823 1.17421 -1.03549 -1.55433 -1.02882 1.06681 3.02914 1.03648 -1.17102 -3.11401 1.02783 -3.03223 -1.07122 1.55389 1.02339 -3.03257 -1.07163 1.55619 1.03175 -3.03521 -1.07454 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000392 0.000075 0.000317 0.000078 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.188349e-08 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 1 1 1 1 1 1 2 2 2 2 2 3 3 4 7 7 7 7 7 8 8 9 12 12 12 12 12 13 14 17 17 17 22 22 22 27 27 27 3 8 13 18 23 28 3 4 5 6 29 22 33 22 8 9 10 11 19 27 34 27 13 14 15 16 24 32 17 19 20 21 24 25 26 29 30 31 2.7004 2.7031 2.702 2.1919 2.1891 2.1916 2.693 2.4289 2.1481 2.141 2.3949 2.6918 1.354 2.426 2.6907 2.4274 2.1481 2.1409 2.3968 2.6947 1.3538 2.4264 2.6887 2.4269 2.1484 2.1408 2.3955 1.354 2.4275 2.3953 2.1408 2.148 2.3963 2.1407 2.148 2.3976 2.1413 2.1482 -DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 3 3 3 3 8 8 8 13 13 18 18 23 3 3 3 3 4 4 4 5 5 6 1 1 1 2 2 22 2 8 8 8 8 9 9 9 10 10 11 1 1 1 7 7 27 7 13 13 13 13 14 14 14 15 15 16 1 1 12 12 14 14 14 19 19 20 7 3 3 3 3 4 4 4 24 24 25 12 8 8 8 8 9 9 9 29 29 30 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 12 12 12 12 12 12 12 12 12 12 13 13 13 14 17 17 17 17 17 17 19 22 22 22 22 22 22 22 22 22 22 24 27 27 27 27 27 27 27 27 27 27 29 8 13 23 28 13 18 28 18 23 23 28 28 4 5 6 29 5 6 29 6 29 29 2 22 33 22 33 33 22 9 10 11 19 10 11 19 11 19 19 7 27 34 27 34 34 27 14 15 16 24 15 16 24 16 24 24 12 32 32 17 19 20 21 20 21 21 17 4 24 25 26 24 25 26 25 26 26 22 9 29 30 31 29 30 31 30 31 31 27 78.1561 78.1673 85.4293 85.2519 78.2002 85.1814 85.1678 85.2771 85.4163 106.9693 106.9298 106.9365 70.3988 150.6097 98.2623 81.6228 94.7012 101.7617 147.6446 109.761 102.4704 97.9547 102.0426 102.1643 114.1521 96.5499 119.3937 119.3636 111.748 70.5522 150.796 98.1246 81.5766 94.7792 101.7765 147.7391 109.7744 102.3616 97.8611 101.9911 101.9087 114.4938 96.5055 119.0643 119.6214 111.7471 70.4387 150.4259 98.4234 81.5387 94.6511 101.8585 147.5591 109.8158 102.4129 98.0271 102.2083 114.1922 119.0781 111.694 147.5648 101.8384 94.706 97.9881 102.4468 109.7495 118.8477 70.461 81.6012 98.2475 150.6758 147.5622 101.8745 94.7859 98.0574 102.2451 109.7715 119.0973 70.4949 81.5504 97.9371 150.9603 147.6581 101.8151 94.8477 97.7615 102.4451 109.7922 118.8815 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002 A90 A91 A92 A93 A94 3 8 13 3 8 1 1 1 1 1 18 23 28 18 23 8 3 3 8 3 -1 -1 -1 -2 -2 163.3375 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 163.5854 163.4192 193.6314 166.5027 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 8 8 8 13 13 13 23 23 23 28 28 28 3 3 3 13 13 13 18 18 18 28 28 28 3 3 8 8 18 18 23 23 4 4 4 5 5 5 6 6 6 29 29 29 3 5 6 29 3 4 5 6 1 1 1 1 2 2 2 2 33 33 33 33 2 2 2 2 9 9 9 10 10 10 11 11 11 19 19 19 8 10 11 19 8 9 10 11 1 1 1 1 7 7 7 7 34 34 34 34 7 7 7 7 14 14 15 15 16 16 24 24 13 15 16 24 13 14 15 16 12 12 12 14 20 21 3 4 25 26 8 9 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 17 17 17 22 22 22 22 27 27 27 3 3 3 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 29 29 29 29 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 19 19 19 19 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 13 13 13 13 13 13 13 13 14 14 14 14 24 24 24 24 17 17 17 19 19 19 24 24 24 24 29 29 29 2 22 33 2 22 33 2 22 33 2 22 33 7 27 34 7 27 34 7 27 34 7 27 34 12 32 12 32 12 32 12 32 1 22 33 1 22 33 1 22 33 1 22 33 22 22 22 22 27 27 27 27 4 24 25 26 4 24 25 26 4 24 25 26 3 24 25 26 1 27 34 1 27 34 1 27 34 1 27 34 27 27 27 27 17 17 17 17 9 29 30 31 9 29 30 31 9 29 30 31 8 29 30 31 1 32 1 32 1 32 1 32 17 17 17 17 22 22 22 22 19 20 21 7 7 7 12 12 12 12 2 2 2 -90.2002 170.2852 40.015 -170.439 90.0464 -40.2238 103.2972 3.7826 -126.4877 -4.1537 -103.6683 126.0615 -170.3671 90.2423 -40.388 -90.1681 170.4412 39.8109 -3.9985 -103.3891 125.9806 103.4832 4.0925 -126.5377 -90.2022 39.763 -170.3875 -40.4223 103.5603 -126.4745 -3.9224 126.0429 -81.1066 22.8607 151.9978 -18.1688 85.7985 -145.0644 179.2835 -76.7492 52.3879 82.3934 -173.6393 -44.5023 -27.4554 178.5528 67.2291 -59.1264 -89.069 -59.0723 61.3207 173.6874 80.9817 -82.284 -179.278 17.79 -22.8803 173.854 76.8601 -86.0719 -152.0381 44.6962 -52.2978 144.7702 27.4572 59.5335 -67.1844 -178.56 -80.9731 22.7095 151.9455 -17.7547 85.9279 -144.8361 179.3419 -76.9755 52.2605 82.5349 -173.7825 -44.5465 -27.2985 178.6206 67.2606 -59.0408 -89.233 -59.1342 61.3299 173.6568 81.0267 -82.4621 -179.1892 17.9818 -22.7273 173.7839 77.0568 -85.7723 -151.5772 44.9341 -51.7931 145.3779 27.2646 58.9654 -67.0692 -178.472 -81.0359 152.0896 -17.894 -144.7685 179.3018 52.4272 82.37 -44.5046 -27.5529 178.6635 67.2794 -59.3288 -89.0576 -58.9475 61.1225 173.5545 59.388 -67.0942 -178.4203 58.8841 -173.7381 -61.3793 89.0335 58.6429 -173.7541 -61.4005 89.1671 59.1166 -173.9036 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 1 (5D, 7F) 32 33 34 S 3 1.00 1.3010701000e+01 1.9622572000e+00 4.4453796000e-01 1.9682158000e-02 1.3796524000e-01 4.7831935000e-01 S 1 1.00 1.2194962000e-01 1.0000000000e+00 P 1 1.00 8.0000000000e-01 1.0000000000e+00 3 4 5 6 8 9 10 11 13 14 15 16 18 19 20 21 23 24 25 26 28 29 30 31 S 5 1.00 9.1849303010e+03 1.3815105503e+03 3.1387147580e+02 8.8053870623e+01 2.7039914905e+01 -2.2294387756e-03 -1.6683029937e-02 -7.5262436116e-02 -1.9376827038e-01 -1.7718020803e-01 S 3 1.00 4.5648731303e+01 4.9664522326e+00 2.0116242047e+00 -1.0736062573e-01 6.5066293018e-01 5.9712155354e-01 S 1 1.00 3.5661077013e-01 1.0000000000e+00 S 1 1.00 1.3507221477e-01 1.0000000000e+00 P 5 1.00 2.6198233439e+02 6.1306894736e+01 1.9103729887e+01 6.6567720378e+00 2.3959635161e+00 -9.2729929822e-03 -6.6547669241e-02 -2.4828595903e-01 -4.8703847402e-01 -3.9337850312e-01 P 1 1.00 6.1776161679e-01 1.0000000000e+00 P 1 1.00 1.6993376871e-01 1.0000000000e+00 D 1 1.00 5.5000000000e-01 1.0000000000e+00 1 2 7 12 17 22 27 S 2 1.00 1.4000000000e+01 1.2500000000e+01 -2.2490043406e-01 3.3151248555e-01 S 1 1.00 4.0921501803e+00 1.0000000000e+00 S 1 1.00 9.7053602586e-01 1.0000000000e+00 S 1 1.00 4.4217620170e-01 1.0000000000e+00 S 1 1.00 9.2915024334e-02 1.0000000000e+00 S 1 1.00 3.5016314389e-02 1.0000000000e+00 P 4 1.00 8.8931117915e+00 5.4689112270e+00 1.3548473007e+00 6.5494867461e-01 6.9994449475e-02 -2.3547141883e-01 4.6315460007e-01 4.8820184710e-01 P 1 1.00 3.0428197472e-01 1.0000000000e+00 P 1 1.00 1.0000000000e-01 1.0000000000e+00 P 1 1.00 3.3000000000e-02 1.0000000000e+00 D 3 1.00 5.0044445497e+00 1.7736823324e+00 7.6950591696e-01 -2.1587364862e-02 2.0958680086e-01 4.3730880599e-01 D 1 1.00 3.1530878939e-01 1.0000000000e+00 D 1 1.00 1.1754374390e-01 1.0000000000e+00 F 1 1.00 1.1805100000e+00 1.0000000000e+00 F 1 1.00 3.3348000000e-01 1.0000000000e+00 G 1 1.00 6.4670000000e-01 1.0000000000e+00 1 42 14 F and up 2 2 9.4500000 4.7200000 -24.80517707 -4.15378155 0.00000000 0.00000000 S - F 2 2 2 2 9.7145938 4.6805004 9.4500000 4.7200000 180.10310850 24.99722791 24.80517707 4.15378155 0.00000000 0.00000000 0.00000000 0.00000000 P - F 2 2 2 2 8.1421366 4.6259863 9.4500000 4.7200000 123.77275231 19.53022800 24.80517707 4.15378155 0.00000000 0.00000000 0.00000000 0.00000000 D - F 2 2 2 2 6.6184148 3.2487516 9.4500000 4.7200000 48.37502229 8.89205274 24.80517707 4.15378155 0.00000000 0.00000000 0.00000000 0.00000000 2 42 14 F and up 2 2 9.4500000 4.7200000 -24.80517707 -4.15378155 0.00000000 0.00000000 S - F 2 2 2 2 9.7145938 4.6805004 9.4500000 4.7200000 180.10310850 24.99722791 24.80517707 4.15378155 0.00000000 0.00000000 0.00000000 0.00000000 P - F 2 2 2 2 8.1421366 4.6259863 9.4500000 4.7200000 123.77275231 19.53022800 24.80517707 4.15378155 0.00000000 0.00000000 0.00000000 0.00000000 D - F 2 2 2 2 6.6184148 3.2487516 9.4500000 4.7200000 48.37502229 8.89205274 24.80517707 4.15378155 0.00000000 0.00000000 0.00000000 0.00000000 3 16 No pseudopotential on this center. 4 16 No pseudopotential on this center. 5 16 No pseudopotential on this center. 6 16 No pseudopotential on this center. 7 42 14 F and up 2 2 9.4500000 4.7200000 -24.80517707 -4.15378155 0.00000000 0.00000000 S - F 2 2 2 2 9.7145938 4.6805004 9.4500000 4.7200000 180.10310850 24.99722791 24.80517707 4.15378155 0.00000000 0.00000000 0.00000000 0.00000000 P - F 2 2 2 2 8.1421366 4.6259863 9.4500000 4.7200000 123.77275231 19.53022800 24.80517707 4.15378155 0.00000000 0.00000000 0.00000000 0.00000000 D - F 2 2 2 2 6.6184148 3.2487516 9.4500000 4.7200000 48.37502229 8.89205274 24.80517707 4.15378155 0.00000000 0.00000000 0.00000000 0.00000000 8 16 No pseudopotential on this center. 9 16 No pseudopotential on this center. 10 16 No pseudopotential on this center. 11 16 No pseudopotential on this center. 12 42 14 F and up 2 2 9.4500000 4.7200000 -24.80517707 -4.15378155 0.00000000 0.00000000 S - F 2 2 2 2 9.7145938 4.6805004 9.4500000 4.7200000 180.10310850 24.99722791 24.80517707 4.15378155 0.00000000 0.00000000 0.00000000 0.00000000 P - F 2 2 2 2 8.1421366 4.6259863 9.4500000 4.7200000 123.77275231 19.53022800 24.80517707 4.15378155 0.00000000 0.00000000 0.00000000 0.00000000 D - F 2 2 2 2 6.6184148 3.2487516 9.4500000 4.7200000 48.37502229 8.89205274 24.80517707 4.15378155 0.00000000 0.00000000 0.00000000 0.00000000 13 16 No pseudopotential on this center. 14 16 No pseudopotential on this center. 15 16 No pseudopotential on this center. 16 16 No pseudopotential on this center. 17 42 14 F and up 2 2 9.4500000 4.7200000 -24.80517707 -4.15378155 0.00000000 0.00000000 S - F 2 2 2 2 9.7145938 4.6805004 9.4500000 4.7200000 180.10310850 24.99722791 24.80517707 4.15378155 0.00000000 0.00000000 0.00000000 0.00000000 P - F 2 2 2 2 8.1421366 4.6259863 9.4500000 4.7200000 123.77275231 19.53022800 24.80517707 4.15378155 0.00000000 0.00000000 0.00000000 0.00000000 D - F 2 2 2 2 6.6184148 3.2487516 9.4500000 4.7200000 48.37502229 8.89205274 24.80517707 4.15378155 0.00000000 0.00000000 0.00000000 0.00000000 18 16 No pseudopotential on this center. 19 16 No pseudopotential on this center. 20 16 No pseudopotential on this center. 21 16 No pseudopotential on this center. 22 42 14 F and up 2 2 9.4500000 4.7200000 -24.80517707 -4.15378155 0.00000000 0.00000000 S - F 2 2 2 2 9.7145938 4.6805004 9.4500000 4.7200000 180.10310850 24.99722791 24.80517707 4.15378155 0.00000000 0.00000000 0.00000000 0.00000000 P - F 2 2 2 2 8.1421366 4.6259863 9.4500000 4.7200000 123.77275231 19.53022800 24.80517707 4.15378155 0.00000000 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5.835697 6.497804 2.635884 0.000000 3.489123 4.863077 3.299647 6.033648 6.504199 5.852708 3.551280 1.353784 4.227528 5.640030 4.018836 5.849258 3.295653 6.024431 7.741887 6.659703 4.850305 4.351771 3.464991 5.838529 6.490992 5.853182 5.323484 5.443422 6.659590 7.747339 3.563773 4.356022 3.482394 4.023356 5.654262 2.648753 2.646358 0.000000 H3Mo7S24(3-) 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 1441.140000000001 AuxInfo=1/0/N:1;2;7;12;17;22;27;3;4;5;6;8;9;10;11;13;14;15;16;18;19;20;21;23;24;25;26;28;29;30;31;32;33;34/rA:34nMoMoS0S0S0S0MoS0S0S0S0MoS0S0S0S0MoS0S0S0S0MoS0S0S0S0MoS0S0S0S0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0017,-.0003,-.8736;-3.9058,1.1559,.1265;-1.3643,1.4158,.9784;-2.795,2.9027,-1.1442;-5.3234,.6888,-1.4182;-4.8654,2.284,1.6726;.9511,-3.9576,.1265;-.5434,-1.89,.9817;-1.1142,-3.8724,-1.1461;2.0699,-4.9517,-1.4143;.4536,-5.351,1.6739;2.9564,2.8026,.1243;1.9097,.4769,.9756;3.9096,.9686,-1.1476;3.2545,4.2618,-1.4241;4.4156,3.0732,1.6672;3.9236,-1.0965,.1285;1.4081,-1.4676,-1.6883;2.6571,-2.7548,1.3045;5.3345,-.6477,1.6748;4.8778,-2.2493,-1.4124;-1.0131,3.9459,.1293;.5571,1.9489,-1.6985;1.0612,3.6781,1.299;-2.104,4.9437,1.6776;-.4898,5.3489,-1.4107;-2.911,-2.8492,.1236;-1.9768,-.4943,-1.6846;-3.7172,-.9226,1.3011;-3.2265,-4.2899,1.676;-4.3881,-3.1028,-1.4154;1.4801,.3782,2.2558;-1.0562,1.0959,2.2575;-.4156,-1.4717,2.2629; 0.0362384 0.0362107 0.0205849 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 942 938 939 939 942 MxSgAt= 34 MxSgA2= 34. 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 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 931 931 931 931 931 MxSgAt= 34 MxSgA2= 34. 1 = 3.30D-02 ExpMax= 9.18D+03 ExpMxC= 1.38D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. : IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 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NGot= 14763950080 LenX= 14762040031 LenY= 14761102039 Requested convergence on RMS density matrix=1.00D-08 within 350 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 1-A -10034.8654935 0. 0. 0. 7.792E-9 8.168E-5 -41.9968598,-41.8680645,83.8649243,-0.0288576,-0.046011,0.0882831 C01 [X(H3Mo7S24)] -0.0002219 -0.0042094 1.1194323 -0.000222127 0.000193567 0.000104221 -0.000039882 -0.000042382 -0.000005573 -0.000018138 -0.000025023 0.000097151 0.000005543 0.000022798 -0.000084179 0.000081469 -0.000007350 0.000058199 0.000113401 0.000100115 -0.000035984 -0.000106994 -0.000107419 0.000134608 -0.000050005 0.000008318 -0.000108487 0.000156581 0.000041492 -0.000085402 -0.000039419 0.000010272 0.000029567 -0.000025735 0.000086874 0.000029144 0.000011291 -0.000052789 -0.000020436 0.000051414 0.000113861 0.000075159 -0.000128601 -0.000133007 -0.000119239 0.000037760 0.000006128 0.000070948 -0.000004635 -0.000033184 -0.000017482 0.000051042 0.000056483 0.000153144 0.000044445 0.000007629 0.000036710 0.000029755 -0.000097922 -0.000166650 -0.000001174 0.000015693 0.000030004 -0.000043056 -0.000084552 -0.000014847 -0.000098198 -0.000019949 0.000106415 -0.000020014 -0.000052948 -0.000068784 -0.000008329 -0.000050245 0.000017982 -0.000008363 -0.000026591 -0.000077754 0.000078150 -0.000056317 0.000081504 0.000024473 0.000036686 0.000259315 0.000070429 0.000108599 -0.000247404 -0.000040408 0.000121719 -0.000048219 0.000031317 -0.000027586 -0.000102051 -0.000014364 -0.000008094 0.000081519 -0.000000932 0.000036329 -0.000060973 0.000041366 -0.000077486 -0.000033240 0.000041940 -0.000063719 -0.000068883 1441.140000000001 AuxInfo=1/0/N:1;2;7;12;17;22;27;3;4;5;6;8;9;10;11;13;14;15;16;18;19;20;21;23;24;25;26;28;29;30;31;32;33;34/rA:34nMoMoS0S0S0S0MoS0S0S0S0MoS0S0S0S0MoS0S0S0S0MoS0S0S0S0MoS0S0S0S0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0019,-.0007,-.8334;4.0733,-.0313,.1674;1.7027,-.9831,1.0198;3.4892,-2.0183,-1.1015;5.3068,.8082,-1.3779;5.3073,-.8485,1.7145;-2.0082,3.5397,.1631;-.0004,1.9669,1.0201;.0003,4.0277,-1.1096;-3.358,4.1842,-1.3786;-1.9157,5.0178,1.7092;-2.0658,-3.5114,.1674;-1.7032,-.9862,1.0164;-3.4888,-2.0137,-1.1061;-1.9485,-4.9976,-1.3796;-3.3936,-4.1735,1.7107;-4.0736,-.0319,.168;-1.7585,1.0188,-1.6494;-3.3152,1.9132,1.3424;-5.3055,-.8519,1.7149;-5.3091,.8107,-1.3738;2.065,-3.5124,.1732;.0042,-2.0292,-1.6564;-.0026,-3.8276,1.3428;3.389,-4.1681,1.7222;1.9504,-5.0068,-1.3655;2.0098,3.5425,.1609;1.7636,1.0195,-1.645;3.3172,1.9151,1.3401;1.9143,5.0157,1.7118;3.3594,4.1933,-1.3785;-1.3179,-.7713,2.2965;1.318,-.7597,2.2986;-.0077,1.5307,2.3016; Gaussian 16 GINC-O0303 RABBANI15 Checking optimization ES64L-G16RevA.03 96 C1[X(H3Mo7S24)] UM06L Gen/Auto Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UM06L/Gen/Auto 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 1441.140000000001 AuxInfo=1/0/N:1;2;7;12;17;22;27;3;4;5;6;8;9;10;11;13;14;15;16;18;19;20;21;23;24;25;26;28;29;30;31;32;33;34/rA:34nMoMoS0S0S0S0MoS0S0S0S0MoS0S0S0S0MoS0S0S0S0MoS0S0S0S0MoS0S0S0S0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0019,-.0007,-.8334;4.0733,-.0313,.1674;1.7027,-.9831,1.0198;3.4892,-2.0183,-1.1015;5.3068,.8082,-1.3779;5.3073,-.8485,1.7145;-2.0082,3.5397,.1631;-.0004,1.9669,1.0201;.0003,4.0277,-1.1096;-3.358,4.1842,-1.3786;-1.9157,5.0178,1.7092;-2.0658,-3.5114,.1674;-1.7032,-.9862,1.0164;-3.4888,-2.0137,-1.1061;-1.9485,-4.9976,-1.3796;-3.3936,-4.1735,1.7107;-4.0736,-.0319,.168;-1.7585,1.0188,-1.6494;-3.3152,1.9132,1.3424;-5.3055,-.8519,1.7149;-5.3091,.8106,-1.3738;2.065,-3.5124,.1732;.0042,-2.0292,-1.6564;-.0026,-3.8276,1.3428;3.389,-4.1681,1.7222;1.9504,-5.0068,-1.3655;2.0098,3.5425,.1609;1.7636,1.0195,-1.645;3.3172,1.9151,1.3401;1.9143,5.0157,1.7118;3.3594,4.1933,-1.3785;-1.3179,-.7713,2.2965;1.318,-.7597,2.2986;-.0077,1.5307,2.3016; Checking optimization 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 98 98 32 32 32 32 98 32 32 32 32 98 32 32 32 32 98 32 32 32 32 98 32 32 32 32 98 32 32 32 32 1 1 1 97.9055000 97.9055000 31.9720718 31.9720718 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 31.9720718 31.9720718 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 206.6400000 206.6400000 13.6000000 13.6000000 13.6000000 13.6000000 206.6400000 13.6000000 13.6000000 13.6000000 13.6000000 206.6400000 13.6000000 13.6000000 13.6000000 13.6000000 206.6400000 13.6000000 13.6000000 13.6000000 13.6000000 206.6400000 13.6000000 13.6000000 13.6000000 13.6000000 206.6400000 13.6000000 13.6000000 13.6000000 13.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/g16a03/g16/l101.exe) Structure from the checkpoint file: "01.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 1 1 1 1 1 1 2 2 2 2 2 3 3 4 7 7 7 7 7 8 8 9 12 12 12 12 12 13 14 17 17 17 22 22 22 27 27 27 3 8 13 18 23 28 3 4 5 6 29 22 33 22 8 9 10 11 19 27 34 27 13 14 15 16 24 32 17 19 20 21 24 25 26 29 30 31 2.7004 2.7031 2.702 2.1919 2.1891 2.1916 2.693 2.4289 2.1481 2.141 2.3949 2.6918 1.354 2.426 2.6907 2.4274 2.1481 2.1409 2.3968 2.6947 1.3538 2.4264 2.6887 2.4269 2.1484 2.1408 2.3955 1.354 2.4275 2.3953 2.1408 2.148 2.3963 2.1407 2.148 2.3976 2.1413 2.1482 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 3 3 3 3 8 8 8 13 13 18 18 23 3 3 3 3 4 4 4 5 5 6 1 1 1 2 2 22 2 8 8 8 8 9 9 9 10 10 11 1 1 1 7 7 27 7 13 13 13 13 14 14 14 15 15 16 1 1 12 12 14 14 14 19 19 20 7 3 3 3 3 4 4 4 24 24 25 12 8 8 8 8 9 9 9 29 29 30 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 12 12 12 12 12 12 12 12 12 12 13 13 13 14 17 17 17 17 17 17 19 22 22 22 22 22 22 22 22 22 22 24 27 27 27 27 27 27 27 27 27 27 29 8 13 23 28 13 18 28 18 23 23 28 28 4 5 6 29 5 6 29 6 29 29 2 22 33 22 33 33 22 9 10 11 19 10 11 19 11 19 19 7 27 34 27 34 34 27 14 15 16 24 15 16 24 16 24 24 12 32 32 17 19 20 21 20 21 21 17 4 24 25 26 24 25 26 25 26 26 22 9 29 30 31 29 30 31 30 31 31 27 78.1561 78.1673 85.4293 85.2519 78.2002 85.1814 85.1678 85.2771 85.4163 106.9693 106.9298 106.9365 70.3988 150.6097 98.2623 81.6228 94.7012 101.7617 147.6446 109.761 102.4704 97.9547 102.0426 102.1643 114.1521 96.5499 119.3937 119.3636 111.748 70.5522 150.796 98.1246 81.5766 94.7792 101.7765 147.7391 109.7744 102.3616 97.8611 101.9911 101.9087 114.4938 96.5055 119.0643 119.6214 111.7471 70.4387 150.4259 98.4234 81.5387 94.6511 101.8585 147.5591 109.8158 102.4129 98.0271 102.2083 114.1922 119.0781 111.694 147.5648 101.8384 94.706 97.9881 102.4468 109.7495 118.8477 70.461 81.6012 98.2475 150.6758 147.5622 101.8745 94.7859 98.0574 102.2451 109.7715 119.0973 70.4949 81.5504 97.9371 150.9603 147.6581 101.8151 94.8477 97.7615 102.4451 109.7922 118.8815 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A90 A91 A92 A93 A94 A95 3 8 13 3 8 13 1 1 1 1 1 1 18 23 28 18 23 28 8 3 3 8 3 3 -1 -1 -1 -2 -2 -2 163.3375 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 163.5854 163.4192 193.6314 166.5027 193.7147 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 8 8 8 13 13 13 23 23 23 28 28 28 3 3 3 13 13 13 18 18 18 28 28 28 3 3 8 8 18 18 23 23 4 4 4 5 5 5 6 6 6 29 29 29 3 5 6 29 3 4 5 6 1 1 1 1 2 2 2 2 33 33 33 33 2 2 2 2 9 9 9 10 10 10 11 11 11 19 19 19 8 10 11 19 8 9 10 11 1 1 1 1 7 7 7 7 34 34 34 34 7 7 7 7 14 14 15 15 16 16 24 24 13 15 16 24 13 14 15 16 12 12 12 14 20 21 3 4 25 26 8 9 30 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 17 17 17 22 22 22 22 27 27 27 27 3 3 3 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 29 29 29 29 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 19 19 19 19 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 13 13 13 13 13 13 13 13 14 14 14 14 24 24 24 24 17 17 17 19 19 19 24 24 24 24 29 29 29 29 2 22 33 2 22 33 2 22 33 2 22 33 7 27 34 7 27 34 7 27 34 7 27 34 12 32 12 32 12 32 12 32 1 22 33 1 22 33 1 22 33 1 22 33 22 22 22 22 27 27 27 27 4 24 25 26 4 24 25 26 4 24 25 26 3 24 25 26 1 27 34 1 27 34 1 27 34 1 27 34 27 27 27 27 17 17 17 17 9 29 30 31 9 29 30 31 9 29 30 31 8 29 30 31 1 32 1 32 1 32 1 32 17 17 17 17 22 22 22 22 19 20 21 7 7 7 12 12 12 12 2 2 2 2 -90.2002 170.2852 40.015 -170.439 90.0464 -40.2238 103.2972 3.7826 -126.4877 -4.1537 -103.6683 126.0615 -170.3671 90.2423 -40.388 -90.1681 170.4412 39.8109 -3.9985 -103.3891 125.9806 103.4832 4.0925 -126.5377 -90.2022 39.763 -170.3875 -40.4223 103.5603 -126.4745 -3.9224 126.0429 -81.1066 22.8607 151.9978 -18.1688 85.7985 -145.0644 179.2835 -76.7492 52.3879 82.3934 -173.6393 -44.5023 -27.4554 178.5528 67.2291 -59.1264 -89.069 -59.0723 61.3207 173.6874 80.9817 -82.284 -179.278 17.79 -22.8803 173.854 76.8601 -86.0719 -152.0381 44.6962 -52.2978 144.7702 27.4572 59.5335 -67.1844 -178.56 -80.9731 22.7095 151.9455 -17.7547 85.9279 -144.8361 179.3419 -76.9755 52.2605 82.5349 -173.7825 -44.5465 -27.2985 178.6206 67.2606 -59.0408 -89.233 -59.1342 61.3299 173.6568 81.0267 -82.4621 -179.1892 17.9818 -22.7273 173.7839 77.0568 -85.7723 -151.5772 44.9341 -51.7931 145.3779 27.2646 58.9654 -67.0692 -178.472 -81.0359 152.0896 -17.894 -144.7685 179.3018 52.4272 82.37 -44.5046 -27.5529 178.6635 67.2794 -59.3288 -89.0576 -58.9475 61.1225 173.5545 59.388 -67.0942 -178.4203 58.8841 -173.7381 -61.3793 89.0335 58.6429 -173.7541 -61.4005 89.1671 59.1166 -173.9036 -61.5672 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00231 0.00367 0.00426 0.00510 0.00522 0.00589 0.00688 0.00726 0.00768 0.00845 0.00889 0.00937 0.01039 0.01152 0.01297 0.01344 0.01474 0.01534 0.01586 0.01857 0.02015 0.02148 0.02259 0.02818 0.02847 0.03120 0.03149 0.03225 0.03314 0.03525 0.03679 0.03891 0.03945 0.04022 0.04221 0.04374 0.04686 0.04738 0.04904 0.05451 0.05650 0.05804 0.06106 0.06256 0.06751 0.06896 0.07218 0.07318 0.07439 0.07816 0.07841 0.08058 0.08135 0.08483 0.08533 0.09264 0.09393 0.09664 0.09818 0.09917 0.10010 0.10239 0.10299 0.10413 0.10657 0.10775 0.11292 0.11865 0.12023 0.12774 0.13209 0.13303 0.13514 0.15527 0.16683 0.18156 0.19827 0.20084 0.22303 0.22558 0.22694 0.23096 0.23231 0.23519 0.24572 0.24727 0.25241 0.26001 0.26026 0.26069 0.26207 0.26491 0.26640 0.27140 0.27559 0.34772 Angle between quadratic step and forces= 63.19 degrees. 1 2 3 0.00488835 0.00001574 0.00000000 0.00001187 0.00000321 0.00000321 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 5.10304 5.10816 5.10596 4.14205 4.13673 4.14143 5.08902 4.58996 4.05926 4.04587 4.52567 5.08675 2.55866 4.58448 5.08465 4.58708 4.05926 4.04565 4.52935 5.09228 2.55828 4.58529 5.08087 4.58610 4.05990 4.04551 4.52686 2.55865 4.58739 4.52648 4.04553 4.05912 4.52841 4.04532 4.05912 4.53073 4.04641 4.05953 1.36408 1.36428 1.49102 1.48793 1.36485 1.48670 1.48646 1.48837 1.49080 1.86697 1.86628 1.86639 1.22869 2.62863 1.71500 1.42459 1.65285 1.77608 2.57688 1.91569 1.78845 1.70963 1.78098 1.78310 1.99233 1.68511 2.08381 2.08329 1.95037 1.23137 2.63189 1.71260 1.42378 1.65421 1.77634 2.57853 1.91592 1.78655 1.70800 1.78008 1.77864 1.99829 1.68434 2.07806 2.08779 1.95036 1.22939 2.62543 1.71781 1.42312 1.65197 1.77777 2.57539 1.91665 1.78744 1.71090 1.78387 1.99303 2.07831 1.94943 2.57549 1.77741 1.65293 1.71021 1.78803 1.91549 2.07428 1.22978 1.42421 1.71474 2.62979 2.57545 1.77804 1.65433 1.71143 1.78451 1.91587 2.07864 1.23037 1.42332 1.70933 2.63475 2.57712 1.77701 1.65540 1.70626 1.78800 1.91624 2.07487 2.85078 2.85510 2.85220 3.37951 2.90602 3.38096 -1.57429 2.97204 0.69839 -2.97472 1.57161 -0.70204 1.80288 0.06602 -2.20763 -0.07250 -1.80935 2.20019 -2.97347 1.57503 -0.70490 -1.57373 2.97476 0.69483 -0.06979 -1.80448 2.19878 1.80612 0.07143 -2.20850 -1.57433 0.69400 -2.97382 -0.70550 1.80747 -2.20740 -0.06846 2.19986 -1.41558 0.39899 2.65286 -0.31711 1.49747 -2.53185 3.12909 -1.33953 0.91434 1.43804 -3.03058 -0.77671 -0.47919 3.11633 1.17337 -1.03195 -1.55455 -1.03101 1.07025 3.03142 1.41340 -1.43613 -3.12899 0.31049 -0.39934 3.03433 1.34146 -1.50224 -2.65357 0.78010 -0.91277 2.52672 0.47922 1.03906 -1.17259 -3.11646 -1.41325 0.39636 2.65195 -0.30988 1.49973 -2.52787 3.13011 -1.34348 0.91212 1.44051 -3.03308 -0.77748 -0.47645 3.11752 1.17392 -1.03046 -1.55741 -1.03209 1.07041 3.03088 1.41418 -1.43923 -3.12744 0.31384 -0.39667 3.03310 1.34489 -1.49701 -2.64552 0.78425 -0.90396 2.53732 0.47586 1.02914 -1.17058 -3.11492 -1.41434 2.65446 -0.31231 -2.52669 3.12941 0.91503 1.43763 -0.77675 -0.48089 3.11827 1.17425 -1.03548 -1.55435 -1.02883 1.06679 3.02910 1.03652 -1.17102 -3.11402 1.02772 -3.03230 -1.07127 1.55393 1.02351 -3.03258 -1.07164 1.55626 1.03178 -3.03519 -1.07455 0.00029 -0.00007 0.00005 -0.00005 0.00007 0.00020 0.00005 0.00011 -0.00001 0.00001 0.00008 0.00001 -0.00005 0.00014 -0.00002 0.00016 0.00000 0.00008 -0.00000 0.00001 -0.00004 0.00002 0.00020 -0.00001 -0.00005 0.00000 -0.00001 -0.00005 0.00005 -0.00002 0.00001 0.00001 0.00001 -0.00006 -0.00002 -0.00011 -0.00010 -0.00007 -0.00010 -0.00011 0.00006 0.00019 -0.00010 0.00002 0.00015 0.00002 0.00003 -0.00002 -0.00009 -0.00005 -0.00001 0.00006 0.00014 -0.00005 0.00005 0.00007 -0.00003 -0.00019 0.00004 -0.00003 0.00003 0.00010 -0.00003 0.00002 -0.00002 -0.00008 -0.00004 -0.00002 0.00004 0.00003 -0.00004 0.00006 -0.00002 -0.00006 -0.00007 -0.00001 0.00007 0.00001 0.00011 -0.00009 0.00004 0.00002 -0.00006 -0.00002 0.00017 0.00002 0.00005 -0.00005 -0.00007 -0.00007 0.00015 -0.00005 0.00001 -0.00001 0.00017 -0.00009 -0.00008 -0.00023 0.00000 0.00008 -0.00015 -0.00008 0.00017 -0.00004 0.00039 -0.00001 -0.00003 0.00005 0.00010 -0.00002 0.00001 0.00006 -0.00000 0.00003 -0.00015 0.00013 -0.00001 -0.00001 0.00008 -0.00000 -0.00002 0.00004 0.00001 0.00001 0.00000 -0.00008 0.00017 -0.00007 -0.00004 0.00008 0.00006 -0.00004 -0.00005 -0.00004 -0.00009 -0.00006 0.00003 -0.00002 0.00001 0.00000 -0.00005 -0.00001 0.00008 0.00003 0.00006 0.00009 0.00002 0.00006 0.00001 -0.00006 -0.00002 0.00003 -0.00004 0.00000 -0.00009 -0.00015 -0.00011 0.00004 0.00000 0.00010 0.00007 0.00008 0.00004 0.00010 0.00006 -0.00006 0.00006 -0.00004 -0.00004 0.00007 -0.00002 -0.00008 0.00003 -0.00006 -0.00002 0.00009 -0.00000 -0.00005 -0.00009 0.00008 0.00006 0.00002 -0.00008 0.00008 -0.00012 -0.00000 -0.00002 -0.00000 0.00002 -0.00005 -0.00007 -0.00006 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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 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 931 931 931 931 931 MxSgAt= 34 MxSgA2= 34. 1 open 1 1 1 -10034.8654934724 -10034.8654934719 0.000000000495 -10034.8654934721 -0.000000000229 -10034.8654935 3 -0.0000 9.700814346590e+03 -4.776400760311e+04 1.606301998300e+04 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14762040031 LenY= 14761102039 Requested convergence on RMS density matrix=1.00D-08 within 350 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. -0.0000 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. Density fitting will be used, IDenFit= 2 NucTyp= 0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 10154 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 14763950080 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 670000000 NMat= 105 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=0 IntGTp=1. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.90D-13 1.00D-09 XBig12= 1.72D+04 3.45D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.90D-13 1.00D-09 XBig12= 1.63D+04 9.75D+00. 102 vectors produced by pass 2 Test12= 2.90D-13 1.00D-09 XBig12= 8.60D+02 2.46D+00. 102 vectors produced by pass 3 Test12= 2.90D-13 1.00D-09 XBig12= 3.16D+01 3.35D-01. 102 vectors produced by pass 4 Test12= 2.90D-13 1.00D-09 XBig12= 7.67D-01 6.43D-02. 102 vectors produced by pass 5 Test12= 2.90D-13 1.00D-09 XBig12= 3.39D-03 2.73D-03. 102 vectors produced by pass 6 Test12= 2.90D-13 1.00D-09 XBig12= 2.60D-05 2.46D-04. 73 vectors produced by pass 7 Test12= 2.90D-13 1.00D-09 XBig12= 1.14D-07 1.68D-05. 8 vectors produced by pass 8 Test12= 2.90D-13 1.00D-09 XBig12= 3.35D-10 6.52D-07. 3 vectors produced by pass 9 Test12= 2.90D-13 1.00D-09 XBig12= 1.14D-12 4.21D-08. 1 vectors produced by pass 10 Test12= 2.90D-13 1.00D-09 XBig12= 3.52D-15 2.31D-09. InvSVY: IOpt=1 It= 1 EMax= 8.53D-14 Solved reduced A of dimension 799 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 862.28 Bohr**3. 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23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.4819 33.2997 39.6059 42.9126 44.8365 48.0235 56.2489 56.5854 62.0941 64.7522 65.2554 68.6824 72.7540 73.8901 74.5941 81.8862 86.1387 86.7878 101.2583 104.6353 104.9446 105.1724 109.9483 110.6130 112.1170 113.2076 114.0952 115.3689 117.3281 120.2338 132.1063 138.2621 139.4555 140.4626 142.1842 142.9881 165.9028 166.3145 168.3273 171.4225 174.5416 175.1266 176.8762 183.4646 185.1617 190.7675 192.1556 198.1579 199.7680 200.9205 202.1163 209.6926 210.2314 210.7337 227.2068 228.1198 237.6684 239.2198 241.8224 268.0563 273.8568 274.5458 275.1041 280.8944 309.4597 310.7834 318.5829 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0.385384 0.887378 24 0.241769e+01 0.383401 0.882813 25 0.239316e+01 0.378971 0.872614 26 0.237578e+01 0.375807 0.865327 27 0.236189e+01 0.373261 0.859464 28 0.234235e+01 0.369651 0.851154 29 0.231313e+01 0.364200 0.838602 30 0.227160e+01 0.356331 0.820483 31 0.212139e+01 0.326620 0.752071 32 0.205397e+01 0.312595 0.719776 33 0.204162e+01 0.309974 0.713742 34 0.203136e+01 0.307787 0.708705 35 0.201417e+01 0.304097 0.700208 36 0.200629e+01 0.302395 0.696289 37 0.181509e+01 0.258897 0.596133 38 0.181216e+01 0.258195 0.594517 39 0.179804e+01 0.254799 0.586697 40 0.177702e+01 0.249691 0.574935 41 0.175662e+01 0.244679 0.563394 42 0.175289e+01 0.243754 0.561263 43 0.174186e+01 0.241013 0.554954 44 0.170234e+01 0.231046 0.532004 45 0.169264e+01 0.228565 0.526291 46 0.166192e+01 0.220610 0.507974 47 0.165461e+01 0.218695 0.503565 48 0.162425e+01 0.210654 0.485048 49 0.161644e+01 0.208561 0.480228 50 0.161094e+01 0.207078 0.476816 51 0.160529e+01 0.205554 0.473306 52 0.157115e+01 0.196218 0.451809 53 0.156882e+01 0.195574 0.450327 54 0.156667e+01 0.194977 0.448951 55 0.150164e+01 0.176566 0.406559 56 0.149834e+01 0.175610 0.404356 57 0.146545e+01 0.165971 0.382163 58 0.146038e+01 0.164466 0.378697 59 0.145204e+01 0.161978 0.372968 60 0.137797e+01 0.139239 0.320610 61 0.136374e+01 0.134732 0.310231 62 0.136210e+01 0.134208 0.309025 63 0.136077e+01 0.133785 0.308051 64 0.134738e+01 0.129489 0.298159 65 0.128969e+01 0.110484 0.254399 66 0.128731e+01 0.109684 0.252557 67 0.127379e+01 0.105099 0.242000 68 0.127160e+01 0.104352 0.240278 69 0.126916e+01 0.103516 0.238355 70 0.121043e+01 0.082938 0.190972 71 0.120841e+01 0.082214 0.189304 72 0.120604e+01 0.081361 0.187342 73 0.112316e+01 0.050442 0.116147 74 0.112235e+01 0.050129 0.115425 75 0.111729e+01 0.048166 0.110906 76 0.110525e+01 0.043460 0.100071 77 0.109864e+01 0.040855 0.094072 78 0.109802e+01 0.040609 0.093505 79 0.109427e+01 0.039125 0.090088 80 0.109343e+01 0.038792 0.089321 81 0.109085e+01 0.037765 0.086956 82 0.109059e+01 0.037663 0.086722 83 0.108931e+01 0.037153 0.085548 84 0.108734e+01 0.036364 0.083731 85 0.108725e+01 0.036328 0.083647 86 0.108474e+01 0.035327 0.081344 87 0.108451e+01 0.035232 0.081125 88 0.108287e+01 0.034576 0.079613 89 0.108036e+01 0.033568 0.077292 90 0.107896e+01 0.033005 0.075996 91 0.107710e+01 0.032256 0.074273 92 0.106723e+01 0.028260 0.065071 93 0.106184e+01 0.026060 0.060005 0.100000e+01 0.000000 0.000000 0.218302e+10 9.339058 21.503976 0.166990e+09 8.222691 18.933445 Checking optimization ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0038 0.0128 2.8454 2.8454 -694.6837 -694.4963 -525.3882 0.0132 0.0434 0.0277 -56.4943 -56.3069 112.8012 0.0132 0.0434 0.0277 -6.0393 4.7934 17.3671 5.8063 -5.2767 -24.4363 0.0698 0.1239 -24.6249 0.2300 -30859.6632 -30829.0219 -4882.8020 -0.3508 -162.7876 1.1339 144.8811 0.6620 0.7189 -10281.9631 -5738.2717 -5734.1914 -145.5821 162.8124 -0.2624 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 1-A -10034.8654935 0. 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