Gaussian 16 GINC-O0312 RABBANI15 Checking optimization ES64L-G16RevA.03 13-Dec-2023 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 96 96 C1[X(H3Mo7S24)] C1[X(H3Mo7S24)] 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;0,5.124,-1.661;-.695,5.235,1.874;6.515,-.621,1.24; 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 4 6 7 7 7 7 7 8 9 9 11 12 12 12 12 12 14 17 17 17 22 22 22 27 27 27 3 8 13 18 23 28 3 4 5 6 29 22 22 34 8 9 10 11 19 27 27 32 33 13 14 15 16 24 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 2.4039 1.3103 2.7653 2.4043 2.1928 2.1921 2.4039 2.7653 2.4043 1.3104 1.3096 2.763 2.4039 2.1921 2.1928 2.4043 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 3 3 3 3 8 8 8 13 13 18 18 23 3 3 3 3 4 4 4 5 5 6 1 1 2 2 2 8 8 8 8 9 9 9 10 10 11 1 1 7 7 7 27 7 13 13 13 13 14 14 14 15 15 16 1 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 4 6 7 7 7 7 7 7 7 7 7 7 8 8 8 9 9 9 11 12 12 12 12 12 12 12 12 12 12 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 22 22 34 9 10 11 19 10 11 19 11 19 19 7 27 27 27 32 32 33 14 15 16 24 15 16 24 16 24 24 12 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 91.5481 110.9135 109.4583 76.135 162.0548 89.5515 80.4178 93.2945 104.1975 150.5134 107.2749 104.2308 93.1513 99.312 99.312 91.4527 110.8787 108.9644 108.9644 109.4491 76.0711 161.7497 89.8249 80.5313 93.1513 104.2308 150.5134 107.2749 104.1975 93.2945 99.2926 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 A86 A87 A88 A89 A90 A91 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 8 8 13 13 23 23 28 28 3 3 13 13 18 18 28 28 3 8 18 23 4 4 5 5 6 6 29 29 3 5 6 29 3 4 5 29 3 4 5 6 1 1 1 1 2 2 2 2 2 2 2 2 9 9 10 10 11 11 19 19 8 8 10 10 11 11 19 19 8 9 10 19 8 9 10 11 1 1 1 1 7 7 7 7 7 7 7 7 32 32 32 32 14 15 16 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 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 4 4 4 4 7 7 7 7 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 9 9 9 9 9 9 9 9 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 8 8 8 8 8 8 8 8 13 13 13 13 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 29 29 29 29 22 22 22 22 22 22 22 22 22 22 22 22 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 19 19 19 19 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 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 2 22 2 22 2 22 7 27 7 27 7 27 7 27 12 12 12 12 1 22 1 22 1 22 1 22 22 22 22 22 34 34 34 34 27 27 27 27 4 24 25 26 4 24 25 26 3 24 25 26 1 27 1 27 1 27 1 27 27 32 27 32 27 32 27 32 33 33 33 33 17 17 17 17 9 29 30 31 9 29 30 31 8 29 30 31 8 29 30 31 1 1 1 1 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 180.0 86.8657 93.0736 -0.0607 0.0 -93.1343 179.9394 86.9058 -86.9058 -179.9394 -0.0606 -93.0942 93.0942 0.0606 -86.8657 -179.9393 93.1343 0.0607 -83.7778 15.903 -28.9642 70.7165 171.3075 -89.0118 78.0743 177.7551 -19.6962 175.1034 66.2927 -58.0879 173.4864 97.9943 -0.0089 -106.1322 -95.7665 -58.0879 66.2927 175.1034 83.828 -78.0863 -171.4556 28.6649 -15.905 -177.8193 88.8114 -71.0681 19.7012 58.1707 -66.5062 -175.2166 -83.8218 15.8604 -28.5733 71.1089 171.4304 -88.8874 78.1585 177.8407 -19.6524 -139.5768 175.0364 55.112 66.2898 -53.6345 -57.9466 -177.871 44.2766 -31.2948 -129.3864 124.6544 -95.7715 -58.1707 66.5062 175.2166 83.8218 -78.1585 -171.4304 28.5733 -15.8604 -177.8407 88.8874 -71.1089 19.6524 57.9466 -66.2898 -175.0364 139.5768 177.871 53.6345 -55.112 -83.828 -28.6649 171.4556 78.0863 -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 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 42 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.00193 0.00249 0.00342 0.00424 0.00452 0.00639 0.00741 0.00851 0.01071 0.01155 0.01217 0.01400 0.01502 0.01992 0.02243 0.02565 0.03222 0.03441 0.03847 0.04275 0.04507 0.05246 0.05363 0.05991 0.06186 0.06816 0.07124 0.07292 0.07933 0.08220 0.08539 0.08815 0.08972 0.09507 0.10009 0.10537 0.10860 0.11051 0.11175 0.11417 0.11544 0.11692 0.11874 0.12020 0.12204 0.12325 0.12431 0.12597 0.12871 0.12887 0.13019 0.13208 0.13338 0.13620 0.14001 0.14440 0.14649 0.15004 0.15463 0.15802 0.16024 0.16264 0.16484 0.16798 0.17341 0.17425 0.17884 0.18325 0.18819 0.19606 0.19810 0.20192 0.20700 0.20766 0.20781 0.20835 0.20865 0.20904 0.20951 0.21085 0.21511 0.22033 0.23405 0.23771 0.24202 0.27393 0.28916 0.29061 0.29190 0.33707 0.50809 0.58572 0.66130 1.22344 1.63216 -4.55528802e-07 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 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 4.04172 4.25129 4.22363 5.33812 4.84417 5.10735 6.37024 4.21218 4.02263 4.64391 4.66543 6.17369 4.87291 2.55354 5.15133 5.27919 4.05705 4.69654 4.31112 6.06062 4.86877 2.55317 2.54966 5.56539 4.50978 4.04251 4.07964 4.64411 4.48698 4.67029 4.06810 4.05186 4.36018 4.10914 4.04567 4.38783 4.07303 4.04370 1.81887 1.87406 1.66009 1.67960 1.79121 1.41384 1.45534 1.45113 1.54305 1.33342 1.25269 1.33525 1.35140 3.10569 1.26328 1.29123 1.82599 1.60287 2.63847 1.87165 1.81446 1.32921 1.52167 1.57639 1.40746 2.20778 1.71566 1.34030 2.83785 1.38523 1.51787 1.55806 1.42502 2.85811 1.54348 1.86087 1.66092 1.70924 1.73944 1.70933 1.97707 1.61081 1.67283 1.75230 1.36552 2.91961 1.45949 1.38178 1.69485 1.75064 2.67438 1.90158 1.77791 1.59253 1.74863 1.94047 2.63593 1.77248 1.69817 1.63358 1.76586 1.89115 1.57304 1.31511 1.40757 1.34409 2.98835 2.65734 1.53910 1.69844 1.74338 1.83547 1.88415 1.74206 1.25273 1.45963 1.40023 2.90200 2.60811 1.62239 1.68121 1.75629 1.83576 1.88216 1.67298 3.23271 3.47896 3.55366 2.91994 3.46149 2.91253 -1.56776 -2.97473 2.82356 1.41659 1.25394 -0.15304 -0.08897 -1.49595 -3.14054 1.40593 -1.18808 -2.92480 0.22271 -1.51401 1.48836 -0.24835 -1.55305 2.81903 1.43765 0.10263 -1.61610 -0.03152 1.60124 -3.09737 2.99080 -1.70781 1.59081 -3.10779 0.04903 -3.09537 1.29679 0.17952 1.46518 0.13537 -1.71339 2.81424 -1.85061 -1.98313 1.29137 3.11818 1.54756 -1.34901 -3.13814 0.95682 0.02749 -2.86909 1.62497 -0.56326 -0.05104 0.48894 -1.39576 3.00474 -1.70824 0.05427 -2.36430 -0.60180 3.11212 -1.40856 1.43951 -3.08117 -0.07286 -1.77221 2.88524 1.18589 1.34019 -0.35916 -0.05089 -1.75024 -0.01687 -1.37878 -2.94071 1.48286 -1.85406 -1.87547 1.48066 3.04980 1.67633 -1.14417 -2.92403 1.13871 -0.06032 -2.88082 1.62252 -0.59793 0.06346 0.72811 -1.31012 3.08248 1.72220 2.38685 0.34862 -1.54197 -1.59548 -0.38055 2.90828 1.29382 -0.35686 2.99423 1.06015 -0.93249 -1.74237 -1.16885 1.17355 3.08757 1.02567 -1.07044 -2.99905 0.97586 3.10279 -1.26901 1.75166 1.22331 3.05949 -1.27235 1.65494 1.02452 3.02977 -1.29942 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0.00027 0.00022 0.00019 0.00024 -0.00015 -0.00006 0.00007 0.00001 -0.00003 0.00005 0.00018 0.00012 0.00001 0.00017 0.00012 0.00013 -0.00053 -0.00037 -0.00042 -0.00041 -0.00004 -0.00093 -0.00016 -0.00013 0.00023 -0.00011 -0.00004 -0.00033 -0.00008 0.00045 0.00023 0.00016 -0.00010 -0.00023 -0.00024 -0.00034 -0.00020 -0.00025 -0.00013 0.00019 -0.00006 0.00003 0.00013 -0.00006 0.00008 -0.00002 4.04163 4.25137 4.22367 5.33735 4.84423 5.10797 6.37184 4.21223 4.02266 4.64352 4.66536 6.17408 4.87328 2.55355 5.15101 5.28032 4.05709 4.69665 4.31077 6.06011 4.86845 2.55316 2.54967 5.56561 4.50985 4.04249 4.07966 4.64431 4.48688 4.67090 4.06814 4.05187 4.36008 4.10913 4.04566 4.38802 4.07305 4.04369 1.81885 1.87385 1.65999 1.67973 1.79142 1.41395 1.45516 1.45117 1.54318 1.33342 1.25271 1.33517 1.35142 3.10564 1.26311 1.29121 1.82604 1.60291 2.63847 1.87196 1.81443 1.32915 1.52155 1.57653 1.40726 2.20777 1.71564 1.34019 2.83746 1.38521 1.51847 1.55763 1.42489 2.85860 1.54347 1.86083 1.66113 1.70905 1.73970 1.70953 1.97685 1.61036 1.67279 1.75227 1.36560 2.91989 1.45924 1.38204 1.69470 1.75070 2.67462 1.90153 1.77782 1.59249 1.74846 1.94030 2.63631 1.77248 1.69814 1.63343 1.76561 1.89117 1.57296 1.31532 1.40727 1.34424 2.98843 2.65733 1.53888 1.69847 1.74350 1.83549 1.88418 1.74199 1.25287 1.45953 1.40018 2.90217 2.60808 1.62260 1.68121 1.75614 1.83576 1.88212 1.67304 3.23280 3.47884 3.55358 2.92007 3.46173 2.91254 -1.56750 -2.97427 2.82366 1.41690 1.25395 -0.15282 -0.08888 -1.49564 -3.14010 1.40617 -1.18780 -2.92472 0.22302 -1.51390 1.48871 -0.24821 -1.55291 2.81919 1.43772 0.10271 -1.61616 -0.03142 1.59670 -3.10174 2.99065 -1.70778 1.59069 -3.10775 0.04886 -3.09538 1.29644 0.17923 1.46597 0.13618 -1.71268 2.81506 -1.85059 -1.98298 1.29123 3.11837 1.54732 -1.34940 -3.13870 0.95445 0.02739 -2.86933 1.62455 -0.56549 -0.05087 0.48872 -1.39582 3.00467 -1.70849 0.05428 -2.36329 -0.60052 3.11198 -1.40843 1.43926 -3.08115 -0.07288 -1.77196 2.88530 1.18621 1.34019 -0.35890 -0.05086 -1.74995 -0.01673 -1.37854 -2.94004 1.48357 -1.85379 -1.87525 1.48085 3.05004 1.67618 -1.14424 -2.92396 1.13872 -0.06035 -2.88076 1.62270 -0.59781 0.06347 0.72828 -1.31000 3.08261 1.72167 2.38647 0.34820 -1.54238 -1.59552 -0.38149 2.90812 1.29369 -0.35664 2.99411 1.06012 -0.93282 -1.74245 -1.16840 1.17377 3.08773 1.02557 -1.07067 -2.99929 0.97552 3.10258 -1.26927 1.75153 1.22350 3.05943 -1.27232 1.65507 1.02446 3.02985 -1.29944 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000014 0.001348 0.000296 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.250577e-07 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 4 6 7 7 7 7 7 8 9 9 11 12 12 12 12 12 14 17 17 17 22 22 22 27 27 27 3 8 13 18 23 28 3 4 5 6 29 22 22 34 8 9 10 11 19 27 27 32 33 13 14 15 16 24 17 19 20 21 24 25 26 29 30 31 2.1388 2.2497 2.235 2.8248 2.5634 2.7027 3.371 2.229 2.1287 2.4575 2.4688 3.267 2.5786 1.3513 2.726 2.7936 2.1469 2.4853 2.2813 3.2071 2.5764 1.3511 1.3492 2.9451 2.3865 2.1392 2.1589 2.4576 2.3744 2.4714 2.1527 2.1442 2.3073 2.1745 2.1409 2.3219 2.1554 2.1398 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 3 3 3 3 8 8 8 13 13 18 18 23 3 3 3 3 4 4 4 5 5 6 1 1 2 2 2 8 8 8 8 9 9 9 10 10 11 1 1 7 7 7 27 7 13 13 13 13 14 14 14 15 15 16 1 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 4 6 7 7 7 7 7 7 7 7 7 7 8 8 8 9 9 9 11 12 12 12 12 12 12 12 12 12 12 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 22 22 34 9 10 11 19 10 11 19 11 19 19 7 27 27 27 32 32 33 14 15 16 24 15 16 24 16 24 24 12 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 27 104.2138 107.3759 95.1162 96.2341 102.6287 81.007 83.3846 83.1437 88.41 76.3993 71.7737 76.5044 77.4297 177.9429 72.3805 73.9822 104.6215 91.838 151.1733 107.2375 103.9608 76.1581 87.1851 90.3208 80.6413 126.4965 98.3002 76.7937 162.5966 79.3677 86.9676 89.2702 81.6475 163.7576 88.4347 106.6201 95.1635 97.9325 99.6628 97.9376 113.2777 92.2928 95.8461 100.3994 78.2385 167.2812 83.6227 79.1703 97.108 100.3041 153.2309 108.9527 101.8669 91.2455 100.1893 111.181 151.0276 101.5557 97.2981 93.597 101.1766 108.355 90.1286 75.3504 80.648 77.0104 171.2201 152.2543 88.1838 97.3133 99.8882 105.1648 107.9536 99.8125 71.7763 83.6305 80.2274 166.2723 149.4336 92.9562 96.326 100.628 105.1813 107.8397 95.8549 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A86 A87 A88 A89 A90 3 8 13 3 8 1 1 1 1 1 18 23 28 18 23 8 3 3 8 3 -1 -1 -1 -2 -2 185.2208 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 199.33 203.6099 167.3001 198.3287 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 8 8 13 13 23 23 28 28 3 3 13 13 18 18 28 28 3 8 18 23 4 4 5 5 6 6 29 29 3 5 6 29 3 4 5 29 3 4 5 6 1 1 1 1 2 2 2 2 2 2 2 2 9 9 10 10 11 11 19 19 8 8 10 10 11 11 19 19 8 9 10 19 8 9 10 11 1 1 1 1 7 7 7 7 7 7 7 7 32 32 32 32 14 15 16 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 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 4 4 4 4 7 7 7 7 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 9 9 9 9 9 9 9 9 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 8 8 8 8 8 8 8 8 13 13 13 13 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 29 29 29 29 22 22 22 22 22 22 22 22 22 22 22 22 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 19 19 19 19 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 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 2 22 2 22 2 22 7 27 7 27 7 27 7 27 12 12 12 12 1 22 1 22 1 22 1 22 22 22 22 22 34 34 34 34 27 27 27 27 4 24 25 26 4 24 25 26 3 24 25 26 1 27 1 27 1 27 1 27 27 32 27 32 27 32 27 32 33 33 33 33 17 17 17 17 9 29 30 31 9 29 30 31 8 29 30 31 8 29 30 31 1 1 1 1 17 17 17 17 22 22 22 22 19 20 21 7 7 7 12 12 12 12 2 2 2 -89.8258 -170.4396 161.7782 81.1645 71.8454 -8.7683 -5.0977 -85.7114 -179.9394 80.554 -68.0721 -167.5786 12.7604 -86.7461 85.2769 -14.2297 -88.9835 161.5188 82.3713 5.8805 -92.5958 -1.806 91.7442 -177.466 171.36 -97.8502 91.1468 -178.0634 2.809 -177.3518 74.3006 10.2857 83.9487 7.756 -98.17 161.2442 -106.0322 -113.6252 73.9899 178.6586 88.6689 -77.2927 -179.8022 54.8218 1.5748 -164.3868 93.1037 -32.2722 -2.9241 28.0145 -79.971 172.1588 -97.8749 3.1092 -135.4647 -34.4805 178.3114 -80.7044 82.4776 -176.5382 -4.1746 -101.54 165.312 67.9466 76.787 -20.5784 -2.916 -100.2814 -0.9668 -78.998 -168.4901 84.9614 -106.2296 -107.4566 84.8355 174.7409 96.0464 -65.5563 -167.5344 65.2433 -3.4559 -165.0586 92.9634 -34.259 3.6361 41.7175 -75.0642 176.6131 98.6747 136.7562 19.9744 -88.3482 -91.4143 -21.8041 166.6322 74.1305 -20.4469 171.5566 60.7424 -53.4276 -99.8302 -66.9699 67.2393 176.9047 58.7667 -61.3315 -171.8329 55.9125 177.7765 -72.709 100.3626 70.0906 175.2959 -72.9003 94.8211 58.7007 173.5927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 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 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 23 16 No pseudopotential on this center. 24 16 No pseudopotential on this center. 25 16 No pseudopotential on this center. 26 16 No pseudopotential on this center. 27 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 28 16 No pseudopotential on this center. 29 16 No pseudopotential on this center. 30 16 No pseudopotential on this center. 31 16 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 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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:.026,.0959,-.8099;3.1468,2.0871,.425;.8077,1.7115,-1.9731;1.5485,3.4951,1.0816;4.6696,2.2772,1.9002;3.7678,3.5436,-1.4544;-.0372,-3.5691,.055;1.1344,-1.7121,-1.5604;2.3585,-2.9972,1.3732;-.3427,-5.2251,1.3868;1.4696,-5.017,-1.2903;-3.5455,1.5572,.2424;-2.0614,-.2839,-1.513;-3.5761,-.4605,1.5165;-4.2387,2.8591,1.7918;-5.1681,1.1728,-1.1286;-3.1755,-2.3518,.138;-.6864,-1.7334,1.2213;-1.756,-3.6121,-1.4445;-4.8409,-2.2541,-1.2227;-3.5931,-3.8546,1.6093;-.7356,3.8616,-.0578;-.9431,1.5899,1.0341;-2.5213,3.1437,-1.3303;.2696,5.1323,-1.508;-1.5905,5.1239,1.4452;3.8771,-1.3763,.0676;1.9689,.1198,1.0687;4.1136,.5332,-1.2321;4.4724,-2.8934,-1.343;5.405,-1.2319,1.5587;2.9415,-4.1281,.9188;2.0302,-4.097,-2.1025;2.996,4.6073,-1.1401; 0.0394383 0.0367343 0.0217736 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= 942 942 942 942 942 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= 937 937 937 937 937 MxSgAt= 34 MxSgA2= 34. 1 -0.0000 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 Mo Mo S S S S Mo S S S S Mo S S S S Mo S S S S Mo S S S S Mo S S S S H H H 95 95 33 33 33 33 95 33 33 33 33 95 33 33 33 33 95 33 33 33 33 95 33 33 33 33 95 33 33 33 33 1 1 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 1 Mo 95 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 2 Mo 95 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3 S 33 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4 S 33 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5 S 33 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6 S 33 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 7 Mo 95 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 8 S 33 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 9 S 33 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 10 S 33 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 11 S 33 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 12 Mo 95 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 13 S 33 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 14 S 33 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 15 S 33 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 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0.001690007 0.004901082 0.012456356 0.004059285 -0.012788158 -0.007732449 0.019681226 0.007882568 -0.028452733 0.056798383 -0.048052936 -0.072704249 -0.022806413 -0.001164910 0.016228108 -0.005582004 -0.001464949 -0.019800647 -0.017616227 0.011813424 -0.006416015 0.013207675 -0.021589310 0.036861366 0.023578172 -0.011119453 -0.017895025 0.000496749 0.008956195 0.008046445 0.000787255 0.000311341 0.005983929 0.002505190 0.002460919 0.010891650 0.011454905 0.008327245 0.007626743 -0.011432750 -0.020402836 -0.015266003 -0.008413152 0.004881574 0.012180956 0.001339272 0.011941262 0.017382636 -0.006755187 0.010520947 0.005181775 -0.010921601 0.010192645 -0.001329004 0.012069825 0.002084843 -0.021867272 0.006242121 -0.000208259 0.015194083 -0.000760368 0.003222889 0.004554955 -0.002398665 -0.006661224 0.006967473 -0.010704273 -0.001034526 0.011600547 0.010590191 0.038169718 -0.006359455 0.020697254 0.007952762 0.005522136 0.001981115 -0.000462105 -0.000000180 -0.003463013 -0.004126144 -0.005615519 -0.008836742 -0.010614589 -0.004944255 0.007516338 0.000785347 0.023920820 -0.005537496 0.030435651 -0.001262023 0.008354364 0.018631637 0.005556734 -0.011513123 0.075720060 0.018405132 (Enter /usr/local/gaussian/g16a03/g16/l716.exe) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 open 1 1 1 -10034.8820607099 -10034.8820644390 -0.000003729176 -10034.8820491909 0.000015248123 -10034.8820637277 -0.000014536814 -10034.8820647969 -0.000001069169 -10034.8820650423 -0.000000245454 -10034.8820651163 -0.000000073996 -10034.8820651262 -0.000000009859 -10034.8820651272 -0.000000000975 -10034.8820651282 -0.000000000997 -10034.8820651286 -0.000000000407 -10034.8820651285 0.000000000044 -10034.8820651 12 -0.0000 9.700772903092e+03 -4.807568435641e+04 1.621973029053e+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 (Enter /usr/local/gaussian/g16a03/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 Mo Mo S S S S Mo S S S S Mo S S S S Mo S S S S Mo S S S S Mo S S S S H H H 95 95 33 33 33 33 95 33 33 33 33 95 33 33 33 33 95 33 33 33 33 95 33 33 33 33 95 33 33 33 33 1 1 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 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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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -10034.8820651 0. 0. 0. 7.471E-9 2.894E-5 -36.2190277,-34.717214,70.9362416,-6.1922259,0.710036,2.3105584 C01 [X(H3Mo7S24)] -0.1149008 0.1677489 0.031242 -0.000023124 0.000003377 -0.000016860 0.000007875 -0.000045156 -0.000023734 -0.000027666 0.000022130 0.000041714 0.000015494 0.000006953 -0.000029208 0.000008323 0.000009717 0.000012671 -0.000010713 0.000009288 0.000008629 -0.000073433 -0.000106033 0.000054191 0.000035400 0.000007773 -0.000004102 0.000040903 0.000055145 -0.000049849 0.000013719 0.000005189 -0.000018188 0.000013170 0.000066313 0.000048097 0.000032812 -0.000012435 0.000026122 -0.000004583 -0.000008035 0.000008939 -0.000039770 0.000017990 -0.000037164 -0.000006604 0.000007906 -0.000022352 0.000000550 -0.000000780 0.000000298 0.000032665 -0.000093867 -0.000058163 0.000011307 -0.000007671 0.000007753 -0.000002805 0.000068839 0.000013816 -0.000001260 -0.000000411 -0.000002001 0.000000157 0.000006749 -0.000005072 -0.000027146 -0.000029394 0.000018602 0.000003908 0.000010863 -0.000009375 -0.000005897 -0.000025159 -0.000001027 0.000010055 0.000006079 0.000000114 0.000022693 0.000013273 -0.000020028 -0.000073094 -0.000032636 0.000000327 0.000034027 0.000002193 -0.000002740 0.000025835 0.000046996 0.000013959 -0.000004161 0.000009625 0.000016890 0.000022107 -0.000002615 0.000022238 -0.000011895 -0.000017532 0.000015104 -0.000013868 -0.000004588 -0.000006942 -0.000004980 0.000009912 -0.000002660 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:.1367,.0038,.7919;3.8101,.2777,-.4968;1.7509,-.7883,1.95;3.3788,-1.8225,-1.1064;5.1188,1.0168,-2.0042;5.2094,-.4706,1.3796;-2.1395,2.8687,-.1001;-.0629,2.1287,1.5033;.0975,3.8339,-1.467;-3.4009,3.9773,-1.4377;-1.7963,4.959,1.1997;-1.8395,-3.3383,-.1688;-1.7466,-.9404,1.5385;-3.0998,-1.7744,-1.4576;-1.6254,-4.825,-1.692;-3.3466,-3.985,1.2352;-3.9054,.0017,-.1033;-1.5628,.9909,-1.2371;-3.5152,1.8945,1.4371;-5.1553,-1.055,1.295;-5.1653,.9179,-1.5766;1.7954,-3.4714,.0866;.2432,-1.8083,-1.0181;-.0444,-3.9528,1.3931;3.383,-3.8482,1.5239;1.8574,-5.0232,-1.387;2.3039,3.4854,-.183;1.6744,1.121,-1.1294;3.663,2.1324,1.1261;1.8799,5.0816,1.2019;3.5889,4.2636,-1.7068;-.1154,5.0961,-1.0346;-.7831,4.5806,2.0064;5.2332,-1.7905,1.091; Gaussian 16 GINC-O0312 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:.1367,.0038,.7919;3.8101,.2777,-.4968;1.7509,-.7883,1.95;3.3788,-1.8225,-1.1064;5.1188,1.0168,-2.0042;5.2094,-.4706,1.3796;-2.1395,2.8687,-.1001;-.0629,2.1287,1.5033;.0975,3.8339,-1.467;-3.4009,3.9773,-1.4377;-1.7963,4.959,1.1997;-1.8395,-3.3383,-.1688;-1.7466,-.9404,1.5385;-3.0998,-1.7744,-1.4576;-1.6254,-4.825,-1.692;-3.3466,-3.985,1.2352;-3.9054,.0017,-.1033;-1.5628,.9909,-1.2371;-3.5152,1.8945,1.4371;-5.1553,-1.055,1.295;-5.1653,.9179,-1.5766;1.7954,-3.4714,.0866;.2432,-1.8083,-1.0181;-.0444,-3.9528,1.3931;3.383,-3.8482,1.5239;1.8574,-5.0232,-1.387;2.3039,3.4854,-.183;1.6744,1.121,-1.1294;3.663,2.1324,1.1261;1.8799,5.0816,1.2019;3.5889,4.2636,-1.7068;-.1154,5.0961,-1.0346;-.7831,4.5806,2.0064;5.2332,-1.7905,1.091; 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 4 6 7 7 7 7 7 8 9 9 11 12 12 12 12 12 14 17 17 17 22 22 22 27 27 27 3 8 13 18 23 28 3 4 5 6 29 22 22 34 8 9 10 11 19 27 27 32 33 13 14 15 16 24 17 19 20 21 24 25 26 29 30 31 2.1388 2.2497 2.235 2.8248 2.5634 2.7027 3.371 2.229 2.1287 2.4575 2.4688 3.267 2.5786 1.3513 2.726 2.7936 2.1469 2.4853 2.2813 3.2071 2.5764 1.3511 1.3492 2.9451 2.3865 2.1392 2.1589 2.4576 2.3744 2.4714 2.1527 2.1442 2.3073 2.1745 2.1409 2.3219 2.1554 2.1398 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 3 8 8 8 13 13 18 18 23 3 3 3 3 4 4 4 5 5 6 1 1 2 2 2 8 8 8 8 9 9 9 10 10 11 1 1 7 7 7 27 7 13 13 13 13 14 14 14 15 15 16 1 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 4 6 7 7 7 7 7 7 7 7 7 7 8 8 8 9 9 9 11 12 12 12 12 12 12 12 12 12 12 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 22 22 34 9 10 11 19 10 11 19 11 19 19 7 27 27 27 32 32 33 14 15 16 24 15 16 24 16 24 24 12 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 27 104.2138 107.3759 95.1162 96.2341 102.6287 81.007 83.3846 83.1437 88.41 76.3993 71.7737 76.5044 77.4297 177.9429 72.3805 73.9822 104.6215 91.838 151.1733 107.2375 103.9608 76.1581 87.1851 90.3208 80.6413 126.4965 98.3002 76.7937 162.5966 79.3677 86.9676 89.2702 81.6475 163.7576 88.4347 106.6201 95.1635 97.9325 99.6628 97.9376 113.2777 92.2928 95.8461 100.3994 78.2385 167.2812 83.6227 79.1703 97.108 100.3041 153.2309 108.9527 101.8669 91.2455 100.1893 111.181 151.0276 101.5557 97.2981 93.597 101.1766 108.355 90.1286 75.3504 80.648 77.0104 171.2201 152.2543 88.1838 97.3133 99.8882 105.1648 107.9536 99.8125 71.7763 83.6305 80.2274 166.2723 149.4336 92.9562 96.326 100.628 105.1813 107.8397 95.8549 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A86 A87 A88 A89 A90 A91 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 -2 185.2208 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 199.33 203.6099 167.3001 198.3287 166.8759 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 8 8 13 13 23 23 28 28 3 3 13 13 18 18 28 28 3 8 18 23 4 4 5 5 6 6 29 29 3 5 6 29 3 4 5 29 3 4 5 6 1 1 1 1 2 2 2 2 2 2 2 2 9 9 10 10 11 11 19 19 8 8 10 10 11 11 19 19 8 9 10 19 8 9 10 11 1 1 1 1 7 7 7 7 7 7 7 7 32 32 32 32 14 15 16 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 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 4 4 4 4 7 7 7 7 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 9 9 9 9 9 9 9 9 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 8 8 8 8 8 8 8 8 13 13 13 13 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 29 29 29 29 22 22 22 22 22 22 22 22 22 22 22 22 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 19 19 19 19 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 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 2 22 2 22 2 22 7 27 7 27 7 27 7 27 12 12 12 12 1 22 1 22 1 22 1 22 22 22 22 22 34 34 34 34 27 27 27 27 4 24 25 26 4 24 25 26 3 24 25 26 1 27 1 27 1 27 1 27 27 32 27 32 27 32 27 32 33 33 33 33 17 17 17 17 9 29 30 31 9 29 30 31 8 29 30 31 8 29 30 31 1 1 1 1 17 17 17 17 22 22 22 22 19 20 21 7 7 7 12 12 12 12 2 2 2 2 -89.8258 -170.4396 161.7782 81.1645 71.8454 -8.7683 -5.0977 -85.7114 -179.9394 80.554 -68.0721 -167.5786 12.7604 -86.7461 85.2769 -14.2297 -88.9835 161.5188 82.3713 5.8805 -92.5958 -1.806 91.7442 -177.466 171.36 -97.8502 91.1468 -178.0634 2.809 -177.3518 74.3006 10.2857 83.9487 7.756 -98.17 161.2442 -106.0322 -113.6252 73.9899 178.6586 88.6689 -77.2927 -179.8022 54.8218 1.5748 -164.3868 93.1037 -32.2722 -2.9241 28.0145 -79.971 172.1588 -97.8749 3.1092 -135.4647 -34.4805 178.3114 -80.7044 82.4776 -176.5382 -4.1746 -101.54 165.312 67.9466 76.787 -20.5784 -2.916 -100.2814 -0.9668 -78.998 -168.4901 84.9614 -106.2296 -107.4566 84.8355 174.7409 96.0464 -65.5563 -167.5344 65.2433 -3.4559 -165.0586 92.9634 -34.259 3.6361 41.7175 -75.0642 176.6131 98.6747 136.7562 19.9744 -88.3482 -91.4143 -21.8041 166.6322 74.1305 -20.4469 171.5566 60.7424 -53.4276 -99.8302 -66.9699 67.2393 176.9047 58.7667 -61.3315 -171.8329 55.9125 177.7765 -72.709 100.3626 70.0906 175.2959 -72.9003 94.8211 58.7007 173.5927 -74.4514 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00010 0.00117 0.00170 0.00225 0.00299 0.00394 0.00423 0.00490 0.00537 0.00557 0.00664 0.00679 0.00808 0.00882 0.01043 0.01172 0.01271 0.01393 0.01504 0.01669 0.01881 0.02102 0.02432 0.02483 0.02792 0.03032 0.03044 0.03382 0.03687 0.03758 0.03925 0.04184 0.04439 0.04609 0.04840 0.05304 0.05662 0.05684 0.06051 0.06380 0.06566 0.06774 0.06881 0.06987 0.07360 0.07411 0.07624 0.08037 0.08264 0.08455 0.08480 0.08916 0.09147 0.09660 0.09921 0.10185 0.10574 0.10804 0.10884 0.11361 0.11403 0.12190 0.12552 0.12773 0.12997 0.13207 0.13696 0.13910 0.14701 0.15759 0.16065 0.16232 0.16574 0.17502 0.19807 0.21056 0.21392 0.21780 0.22305 0.22561 0.23745 0.24567 0.24932 0.25522 0.25704 0.26510 0.26638 0.26741 0.26972 0.27789 0.36444 0.50555 0.58447 0.65481 1.18751 1.87881 Angle between quadratic step and forces= 62.55 degrees. 1 2 3 0.00125727 0.00000197 0.00000000 0.00000242 0.00000070 0.00000070 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 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 4.04172 4.25129 4.22363 5.33812 4.84417 5.10735 6.37024 4.21218 4.02263 4.64391 4.66543 6.17369 4.87291 2.55354 5.15133 5.27919 4.05705 4.69654 4.31112 6.06062 4.86877 2.55317 2.54966 5.56539 4.50978 4.04251 4.07964 4.64411 4.48698 4.67029 4.06810 4.05186 4.36018 4.10914 4.04567 4.38783 4.07303 4.04370 1.81887 1.87406 1.66009 1.67960 1.79121 1.41384 1.45534 1.45113 1.54305 1.33342 1.25269 1.33525 1.35140 3.10569 1.26328 1.29123 1.82599 1.60287 2.63847 1.87165 1.81446 1.32921 1.52167 1.57639 1.40746 2.20778 1.71566 1.34030 2.83785 1.38523 1.51787 1.55806 1.42502 2.85811 1.54348 1.86087 1.66092 1.70924 1.73944 1.70933 1.97707 1.61081 1.67283 1.75230 1.36552 2.91961 1.45949 1.38178 1.69485 1.75064 2.67438 1.90158 1.77791 1.59253 1.74863 1.94047 2.63593 1.77248 1.69817 1.63358 1.76586 1.89115 1.57304 1.31511 1.40757 1.34409 2.98835 2.65734 1.53910 1.69844 1.74338 1.83547 1.88415 1.74206 1.25273 1.45963 1.40023 2.90200 2.60811 1.62239 1.68121 1.75629 1.83576 1.88216 1.67298 3.23271 3.47896 3.55366 2.91994 3.46149 2.91253 -1.56776 -2.97473 2.82356 1.41659 1.25394 -0.15304 -0.08897 -1.49595 -3.14054 1.40593 -1.18808 -2.92480 0.22271 -1.51401 1.48836 -0.24835 -1.55305 2.81903 1.43765 0.10263 -1.61610 -0.03152 1.60124 -3.09737 2.99080 -1.70781 1.59081 -3.10779 0.04903 -3.09537 1.29679 0.17952 1.46518 0.13537 -1.71339 2.81424 -1.85061 -1.98313 1.29137 3.11818 1.54756 -1.34901 -3.13814 0.95682 0.02749 -2.86909 1.62497 -0.56326 -0.05104 0.48894 -1.39576 3.00474 -1.70824 0.05427 -2.36430 -0.60180 3.11212 -1.40856 1.43951 -3.08117 -0.07286 -1.77221 2.88524 1.18589 1.34019 -0.35916 -0.05089 -1.75024 -0.01687 -1.37878 -2.94071 1.48286 -1.85406 -1.87547 1.48066 3.04980 1.67633 -1.14417 -2.92403 1.13871 -0.06032 -2.88082 1.62252 -0.59793 0.06346 0.72811 -1.31012 3.08248 1.72220 2.38685 0.34862 -1.54197 -1.59548 -0.38055 2.90828 1.29382 -0.35686 2.99423 1.06015 -0.93249 -1.74237 -1.16885 1.17355 3.08757 1.02567 -1.07044 -2.99905 0.97586 3.10279 -1.26901 1.75166 1.22331 3.05949 -1.27235 1.65494 1.02452 3.02977 -1.29942 -0.00001 0.00001 0.00001 -0.00002 -0.00000 0.00002 0.00002 0.00000 0.00000 -0.00002 0.00003 0.00003 0.00002 -0.00001 -0.00000 0.00005 0.00001 0.00008 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00000 0.00001 0.00001 -0.00002 0.00007 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00001 -0.00001 -0.00000 0.00000 -0.00002 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00002 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00000 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00003 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00003 0.00001 0.00002 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00000 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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:.026,.0959,-.8099;3.1468,2.0871,.425;.8077,1.7115,-1.9731;1.5485,3.4951,1.0816;4.6696,2.2772,1.9002;3.7678,3.5436,-1.4544;-.0372,-3.5691,.055;1.1344,-1.7121,-1.5604;2.3585,-2.9972,1.3732;-.3427,-5.2251,1.3868;1.4696,-5.017,-1.2903;-3.5455,1.5572,.2424;-2.0614,-.2839,-1.513;-3.5761,-.4605,1.5165;-4.2387,2.8591,1.7918;-5.1681,1.1728,-1.1286;-3.1755,-2.3518,.138;-.6864,-1.7334,1.2213;-1.756,-3.6121,-1.4445;-4.8409,-2.2541,-1.2227;-3.5931,-3.8546,1.6093;-.7356,3.8616,-.0578;-.9431,1.5899,1.0341;-2.5213,3.1437,-1.3303;.2696,5.1323,-1.508;-1.5905,5.1239,1.4452;3.8771,-1.3763,.0676;1.9689,.1198,1.0687;4.1136,.5332,-1.2321;4.4724,-2.8934,-1.343;5.405,-1.2319,1.5587;2.9415,-4.1281,.9188;2.0302,-4.097,-2.1025;2.996,4.6073,-1.1401; 0.0394383 0.0367343 0.0217736 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= 937 937 937 937 937 MxSgAt= 34 MxSgA2= 34. 1 open 1 1 1 -10034.8820651286 -10034.8820651286 0.000000000007 -10034.8820651286 -0.000000000015 -10034.8820651 3 -0.0000 9.700772902569e+03 -4.807568443109e+04 1.621973036574e+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. 10112 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= 2.07D+04 2.88D+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= 2.11D+04 8.97D+00. 102 vectors produced by pass 2 Test12= 2.90D-13 1.00D-09 XBig12= 1.07D+03 1.55D+00. 102 vectors produced by pass 3 Test12= 2.90D-13 1.00D-09 XBig12= 3.94D+01 2.12D-01. 102 vectors produced by pass 4 Test12= 2.90D-13 1.00D-09 XBig12= 8.34D-01 3.43D-02. 102 vectors produced by pass 5 Test12= 2.90D-13 1.00D-09 XBig12= 5.42D-03 2.53D-03. 102 vectors produced by pass 6 Test12= 2.90D-13 1.00D-09 XBig12= 4.61D-05 2.50D-04. 77 vectors produced by pass 7 Test12= 2.90D-13 1.00D-09 XBig12= 1.24D-07 9.13D-06. 9 vectors produced by pass 8 Test12= 2.90D-13 1.00D-09 XBig12= 4.07D-10 4.63D-07. 3 vectors produced by pass 9 Test12= 2.90D-13 1.00D-09 XBig12= 1.15D-12 2.43D-08. 2 vectors produced by pass 10 Test12= 2.90D-13 1.00D-09 XBig12= 3.53D-15 1.72D-09. InvSVY: IOpt=1 It= 1 EMax= 8.53D-14 Solved reduced A of dimension 805 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 849.64 Bohr**3. 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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 29.6704 31.4919 41.5144 43.4191 50.7413 52.0333 58.0608 60.2754 65.5559 71.0969 74.4333 76.7717 79.2864 83.6830 86.5967 86.8381 92.6668 94.8766 98.3434 101.8534 103.2731 108.2611 109.0491 111.4277 113.1808 113.7146 116.2746 120.3336 121.2463 124.4848 127.8883 133.0076 135.6325 137.1931 141.0274 150.5210 155.9887 162.4292 165.4126 168.3609 170.4220 171.8350 175.8389 178.1500 186.3386 186.9901 189.4630 193.0842 196.7468 200.1879 201.1409 205.6830 215.0512 222.4133 223.7009 230.4295 237.9703 242.7398 248.2719 266.6312 268.0344 278.7856 284.2510 290.7290 291.0861 293.1653 303.8558 327.4982 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0.240432e+01 0.380992 0.877266 25 0.237621e+01 0.375884 0.865505 26 0.236782e+01 0.374349 0.861971 27 0.232872e+01 0.367116 0.845317 28 0.227021e+01 0.356065 0.819871 29 0.225760e+01 0.353648 0.814303 30 0.221442e+01 0.345260 0.794990 31 0.217146e+01 0.336752 0.775400 32 0.211111e+01 0.324512 0.747216 33 0.208200e+01 0.318480 0.733327 34 0.206523e+01 0.314969 0.725242 35 0.202567e+01 0.306569 0.705902 36 0.193672e+01 0.287067 0.660996 37 0.189060e+01 0.276601 0.636896 38 0.184044e+01 0.264923 0.610007 39 0.181860e+01 0.259737 0.598066 40 0.179781e+01 0.254743 0.586568 41 0.178372e+01 0.251327 0.578703 42 0.177427e+01 0.249021 0.573391 43 0.174837e+01 0.242633 0.558683 44 0.173398e+01 0.239043 0.550418 45 0.168603e+01 0.226865 0.522377 46 0.168241e+01 0.225931 0.520225 47 0.166890e+01 0.222430 0.512163 48 0.164978e+01 0.217426 0.500642 49 0.163121e+01 0.212510 0.489323 50 0.161443e+01 0.208019 0.478982 51 0.160989e+01 0.206796 0.476166 52 0.158888e+01 0.201092 0.463030 53 0.154857e+01 0.189932 0.437334 54 0.151948e+01 0.181695 0.418368 55 0.151461e+01 0.180300 0.415155 56 0.149011e+01 0.173217 0.398848 57 0.146446e+01 0.165677 0.381485 58 0.144914e+01 0.161112 0.370973 59 0.143220e+01 0.156003 0.359211 60 0.138157e+01 0.140374 0.323222 61 0.137802e+01 0.139257 0.320650 62 0.135218e+01 0.131035 0.301718 63 0.133990e+01 0.127072 0.292593 64 0.132603e+01 0.122552 0.282186 65 0.132528e+01 0.122308 0.281625 66 0.132099e+01 0.120900 0.278383 67 0.130001e+01 0.113947 0.262372 68 0.125927e+01 0.100121 0.230536 69 0.123569e+01 0.091909 0.211629 70 0.122549e+01 0.088309 0.203338 71 0.122055e+01 0.086554 0.199298 72 0.119516e+01 0.077425 0.178277 73 0.118954e+01 0.075377 0.173562 74 0.117172e+01 0.068825 0.158475 75 0.116386e+01 0.065902 0.151744 76 0.115682e+01 0.063267 0.145678 77 0.114679e+01 0.059482 0.136963 78 0.114313e+01 0.058096 0.133771 79 0.111760e+01 0.048286 0.111182 80 0.110694e+01 0.044123 0.101598 81 0.110313e+01 0.042627 0.098151 82 0.109912e+01 0.041046 0.094512 83 0.109747e+01 0.040394 0.093011 84 0.109488e+01 0.039368 0.090647 85 0.109200e+01 0.038222 0.088009 86 0.109020e+01 0.037505 0.086358 87 0.108763e+01 0.036482 0.084004 88 0.108607e+01 0.035858 0.082566 89 0.108445e+01 0.035209 0.081073 90 0.107922e+01 0.033109 0.076237 0.100000e+01 0.000000 0.000000 0.218302e+10 9.339058 21.503976 0.154528e+09 8.189008 18.855887 Checking optimization ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0231 -0.5156 -0.0840 0.5229 -683.9674 -667.3623 -532.4523 1.3134 0.7602 0.8114 -56.0401 -39.4350 95.4751 1.3134 0.7602 0.8114 -80.0471 31.4973 -4.8452 26.6069 3.1644 -12.1970 -13.5184 -7.9125 7.0232 5.5903 -30485.5728 -28390.6223 -4932.8754 18.6682 -200.0545 145.4333 -2.1568 4.5238 48.1079 -9691.1056 -5643.7240 -5333.2668 -48.8072 233.7992 -25.8468 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 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