Gaussian 09 GINC-KIMIK2035 CBGUSER 000246709 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 340.24369999999976 0 1 AuxInfo=1/0/N:26,27,22,24,23,25,20,21,16,18,17,19,13,14,11,12,9,10,7,8,15,5,6,4,2,3,1/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(22,23)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,24.1/rA:43OOOO1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2s5;s3s6s7;s5;s6s9;s5;s6;s9;s10;s2s3s4;s11;s12;s11;s12;s13;s14s20;s16;s17;s18;s19;s22s24;s23s25;s7;s8;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21766.inp" -scrdir="/scratch/" chk=000246709.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000246709 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 9 9 10 11 11 12 12 13 13 14 14 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 25 26 27 5 6 7 15 8 15 15 7 9 11 8 10 12 8 28 29 10 13 14 16 18 17 19 20 30 21 31 22 32 23 33 24 34 25 35 21 36 37 26 38 27 39 26 40 27 41 42 43 1.4825 1.4825 1.4421 1.3922 1.4421 1.3922 1.1893 1.5761 1.5289 1.489 1.5761 1.5289 1.489 1.5698 1.0996 1.0996 1.4286 1.3766 1.3766 1.4016 1.4035 1.4035 1.4016 1.4137 1.0886 1.4137 1.0886 1.3978 1.0929 1.3968 1.0879 1.3968 1.0879 1.3978 1.0929 1.3914 1.0901 1.0901 1.3981 1.0892 1.3994 1.0888 1.3994 1.0888 1.3981 1.0892 1.0889 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 7 8 1 1 1 7 7 9 1 1 1 8 8 10 2 2 2 5 5 8 3 3 3 6 6 7 5 5 10 6 6 9 5 5 16 6 6 17 9 9 20 10 10 21 2 2 3 11 11 22 12 12 23 11 11 24 12 12 25 13 13 21 14 14 20 16 16 26 17 17 27 18 18 26 19 19 27 22 22 24 23 23 25 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 6 15 15 7 9 11 9 11 11 8 10 12 10 12 12 5 8 28 8 28 28 6 7 29 7 29 29 10 13 13 9 14 14 16 18 18 17 19 19 20 30 30 21 31 31 3 4 4 22 32 32 23 33 33 24 34 34 25 35 35 21 36 36 20 37 37 26 38 38 27 39 39 26 40 40 27 41 41 24 42 42 25 43 43 99.0693 110.5417 110.5418 100.1515 99.9147 110.996 105.3279 118.1636 119.1984 100.1512 99.9148 110.9965 105.3283 118.1606 119.2009 111.1567 104.2623 106.2341 102.5685 114.9064 117.2819 111.1564 104.2622 106.234 102.5686 114.9061 117.2824 105.6933 133.1114 121.1883 105.6929 133.1127 121.1874 120.0999 119.7408 120.1585 119.7401 120.1006 120.1585 117.6545 121.7311 120.6089 117.6548 121.7314 120.6082 109.9631 124.9775 124.9775 119.7966 119.5933 120.6092 119.7044 120.4002 119.8923 119.7044 120.4004 119.8922 119.7966 119.5935 120.609 121.1574 118.9256 119.9154 121.1576 118.9254 119.9154 120.1298 119.7891 120.0806 120.1907 119.8657 119.9427 120.1907 119.8656 119.9428 120.1298 119.789 120.0807 120.0195 120.0205 119.9594 120.0195 119.9594 120.0205 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 6 6 6 5 5 5 15 15 15 7 7 15 15 15 8 8 1 1 1 9 9 9 11 11 11 1 1 7 7 11 11 1 1 7 7 9 9 1 1 1 10 10 10 12 12 12 1 1 8 8 12 12 1 1 8 8 10 10 2 2 2 5 5 5 28 28 28 5 5 13 13 5 5 10 10 6 6 9 9 5 5 18 18 5 5 16 16 6 6 19 19 6 6 17 17 9 9 30 30 10 10 31 31 11 11 32 32 12 12 33 33 11 11 34 34 12 12 35 35 13 13 36 36 16 16 38 38 17 17 39 39 18 18 40 40 19 19 41 41 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 5 5 5 6 6 6 7 7 7 15 15 8 8 8 15 15 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 21 21 21 21 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 7 9 11 8 10 12 5 8 28 3 4 6 7 29 2 4 2 8 28 2 8 28 2 8 28 10 13 10 13 10 13 16 18 16 18 16 18 3 7 29 3 7 29 3 7 29 9 14 9 14 9 14 17 19 17 19 17 19 3 6 29 3 6 29 3 6 29 6 14 6 14 20 30 20 30 21 31 21 31 22 32 22 32 24 34 24 34 23 33 23 33 25 35 25 35 21 36 21 36 20 37 20 37 26 38 26 38 27 39 27 39 26 40 26 40 27 41 27 41 14 37 14 37 24 42 24 42 25 43 25 43 22 42 22 42 23 43 23 43 -56.5963 51.0967 177.7901 56.5962 -51.0971 -177.7937 105.8858 -3.938 -128.4515 6.6603 -176.5011 -105.8865 3.9373 128.4513 -6.66 176.5014 -77.1957 33.7164 162.1273 179.4808 -69.6072 58.8037 43.3848 154.2969 -77.2922 -31.6411 147.3699 71.8582 -109.1309 -152.596 26.4149 -7.1202 173.2025 -121.9302 58.3925 108.0778 -71.5995 77.1953 -33.7166 -162.1281 -179.4811 69.607 -58.8045 -43.3839 -154.2959 77.2927 31.642 -147.3688 -71.8571 109.1322 152.5988 -26.412 -173.2349 7.0847 -58.427 121.8926 71.565 -108.1154 0.0004 115.9901 -117.1068 -115.9895 0.0001 126.9033 117.1074 -126.9029 0.0003 -0.0006 179.1553 -179.1565 -0.0007 -178.9741 0.1727 -0.0872 179.0596 178.9748 -0.1716 0.088 -179.0584 -179.456 0.887 0.2199 -179.4371 179.4187 -1.219 -0.2584 179.1039 -179.421 1.2167 0.2592 -179.103 179.4582 -0.8844 -0.2208 179.4366 0.0876 179.6303 -179.0692 0.4735 -0.0876 -179.6303 179.0689 -0.4739 -0.0227 -179.7712 179.6308 -0.1177 -0.1003 -179.7492 179.2652 -0.3837 0.1001 179.7488 -179.2655 0.3832 0.0232 179.7715 -179.6307 0.1176 -0.0002 179.5381 -179.5385 -0.0002 -0.1353 -179.8569 179.6124 -0.1091 -0.0966 -179.8183 179.552 -0.1697 0.0964 179.8181 -179.5521 0.1696 0.1354 179.8569 -179.6122 0.1093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 258 258 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 98518 LenC2= 16623 LenP2D= 52811. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 4.81D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00575 0.00911 0.01057 0.01328 0.01530 0.01597 0.01612 0.01778 0.01958 0.02001 0.02061 0.02064 0.02070 0.02078 0.02086 0.02094 0.02096 0.02104 0.02105 0.02107 0.02111 0.02113 0.02116 0.02117 0.02117 0.02122 0.02185 0.02207 0.02241 0.02377 0.02974 0.03752 0.04194 0.04264 0.04939 0.04942 0.06018 0.06316 0.07178 0.07360 0.08104 0.09666 0.09970 0.11310 0.13253 0.13703 0.15208 0.15890 0.15993 0.15993 0.15996 0.15998 0.15998 0.16000 0.16000 0.16000 0.16002 0.16007 0.16040 0.16072 0.18802 0.19249 0.21342 0.21987 0.21998 0.22000 0.22000 0.22052 0.22515 0.22648 0.23285 0.23475 0.24246 0.24577 0.24980 0.24987 0.25609 0.27472 0.27513 0.29393 0.30015 0.33557 0.33728 0.33847 0.34158 0.34424 0.34483 0.34802 0.34820 0.34884 0.34906 0.34937 0.34944 0.34950 0.34951 0.34979 0.34992 0.35060 0.35072 0.35640 0.36918 0.38432 0.40796 0.41006 0.41620 0.41685 0.41801 0.42074 0.42451 0.45297 0.45319 0.45336 0.45540 0.45822 0.45891 0.45993 0.46058 0.46079 0.47725 0.48072 0.51556 1.02394 RFO step: Lambda=-3.18782085D-08. 1 2 3 0.00601229 0.00001883 0.00000000 0.00001125 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 2.86768 2.86776 2.78699 2.66930 2.78701 2.66933 2.31731 2.96617 2.90775 2.84793 2.96617 2.90776 2.84795 2.98189 2.07840 2.07840 2.67473 2.64783 2.64784 2.68167 2.67521 2.67522 2.68169 2.68489 2.06935 2.68489 2.06935 2.66447 2.06945 2.67055 2.06721 2.67055 2.06723 2.66446 2.06946 2.67615 2.07032 2.07032 2.67429 2.07031 2.66966 2.07008 2.66966 2.07008 2.67429 2.07031 2.07060 2.07060 1.69751 1.93270 1.93272 1.74846 1.75745 1.94802 1.81750 2.09030 2.05123 1.74841 1.75742 1.94801 1.81752 2.09043 2.05115 1.96840 1.82096 1.88017 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2.67521 2.68177 2.68490 2.06935 2.68490 2.06935 2.66442 2.06949 2.67059 2.06711 2.67058 2.06714 2.66441 2.06950 2.67611 2.07032 2.07032 2.67431 2.07031 2.66963 2.07008 2.66964 2.07008 2.67431 2.07031 2.07060 2.07060 1.69746 1.93280 1.93283 1.74842 1.75742 1.94783 1.81737 2.09086 2.05100 1.74836 1.75739 1.94781 1.81739 2.09100 2.05092 1.96865 1.82089 1.88003 1.79565 1.98502 2.00854 1.96873 1.82081 1.88002 1.79565 1.98500 2.00855 1.85488 2.30920 2.11882 1.85491 2.30919 2.11879 2.06137 2.13919 2.08219 2.13935 2.06125 2.08216 2.05416 2.11652 2.11228 2.05417 2.11652 2.11227 1.91235 2.18499 2.18496 2.10203 2.07963 2.10139 2.09784 2.10060 2.08438 2.09785 2.10061 2.08437 2.10206 2.07964 2.10135 2.11010 2.08803 2.08504 2.11010 2.08802 2.08504 2.09595 2.09183 2.09540 2.09994 2.08790 2.09525 2.09992 2.08791 2.09526 2.09594 2.09184 2.09541 2.08837 2.09761 2.09719 2.08836 2.09719 2.09761 -0.99257 0.86855 3.05858 0.99262 -0.86850 -3.05840 1.87887 -0.05695 -2.19925 0.09573 -3.08933 -1.87894 0.05687 2.19915 -0.09570 3.08936 -1.34769 0.60374 2.78785 3.12277 -1.20898 0.97513 0.78623 2.73767 -1.36142 -0.55349 2.61457 1.25241 -1.86271 -2.67207 0.49599 -0.89520 2.27831 -2.92800 0.24551 1.12149 -1.98819 1.34749 -0.60389 -2.78801 -3.12302 1.20878 -0.97533 -0.78645 -2.73783 1.36124 0.55339 -2.61462 -1.25245 1.86273 2.67188 -0.49612 -2.27613 0.89722 -0.24332 2.93003 1.99048 -1.11935 0.00005 2.05864 -2.05586 -2.05849 0.00011 2.16878 2.05600 -2.16859 0.00009 0.00005 -3.11866 3.11871 0.00000 3.12795 -0.03615 0.01612 3.13520 -3.12801 0.03611 -0.01612 -3.13519 -3.11327 0.04572 -0.00252 -3.12671 3.10235 -0.06821 -0.00696 3.10566 -3.10253 0.06803 0.00694 -3.10569 3.11346 -0.04544 0.00256 3.12684 -0.01604 3.11887 -3.13518 -0.00027 0.01603 -3.11887 3.13516 0.00025 0.00969 -3.12951 3.13367 -0.00553 -0.00933 -3.13615 3.10356 -0.02326 0.00932 3.13613 -3.10357 0.02323 -0.00971 3.12951 -3.13377 0.00545 0.00001 3.13492 -3.13491 0.00000 -0.00734 -3.14143 3.13185 -0.00224 0.00217 -3.13195 3.12893 -0.00520 -0.00214 3.13195 -3.12888 0.00521 0.00732 3.14144 -3.13190 0.00222 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000004 0.028418 0.006012 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -4.368065e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 9 9 10 11 11 12 12 13 13 14 14 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 25 26 27 5 6 7 15 8 15 15 7 9 11 8 10 12 8 28 29 10 13 14 16 18 17 19 20 30 21 31 22 32 23 33 24 34 25 35 21 36 37 26 38 27 39 26 40 27 41 42 43 1.5175 1.5176 1.4748 1.4125 1.4748 1.4125 1.2263 1.5696 1.5387 1.5071 1.5696 1.5387 1.5071 1.5779 1.0998 1.0998 1.4154 1.4012 1.4012 1.4191 1.4157 1.4157 1.4191 1.4208 1.0951 1.4208 1.0951 1.41 1.0951 1.4132 1.0939 1.4132 1.0939 1.41 1.0951 1.4162 1.0956 1.0956 1.4152 1.0956 1.4127 1.0954 1.4127 1.0954 1.4152 1.0956 1.0957 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 7 8 1 1 1 7 7 9 1 1 1 8 8 10 2 2 2 5 5 8 3 3 3 6 6 7 5 5 10 6 6 9 5 5 16 6 6 17 9 9 20 10 10 21 2 2 3 11 11 22 12 12 23 11 11 24 12 12 25 13 13 21 14 14 20 16 16 26 17 17 27 18 18 26 19 19 27 22 22 24 23 23 25 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 6 15 15 7 9 11 9 11 11 8 10 12 10 12 12 5 8 28 8 28 28 6 7 29 7 29 29 10 13 13 9 14 14 16 18 18 17 19 19 20 30 30 21 31 31 3 4 4 22 32 32 23 33 33 24 34 34 25 35 35 21 36 36 20 37 37 26 38 38 27 39 39 26 40 40 27 41 41 24 42 42 25 43 43 97.26 110.7354 110.7369 100.1792 100.6943 111.6131 104.1352 119.7656 117.5266 100.1764 100.6927 111.6126 104.1364 119.7727 117.5222 112.7808 104.3334 107.7256 102.8791 113.7371 115.0824 112.784 104.3298 107.7254 102.8796 113.7364 115.0831 106.2708 132.3115 121.4009 106.2726 132.3111 121.3996 118.1384 122.5302 119.3057 122.5384 118.1319 119.3042 117.6918 121.2675 121.0281 117.6923 121.2675 121.0277 109.5707 125.19 125.1882 120.4307 119.1537 120.4079 120.1988 120.3537 119.4269 120.1991 120.354 119.4263 120.4325 119.1542 120.4056 120.9011 119.6357 119.4621 120.9014 119.6354 119.4621 120.0929 119.8509 120.056 120.3136 119.6306 120.0504 120.3125 119.6315 120.0507 120.0919 119.8515 120.0565 119.6556 120.1849 120.1581 119.6553 120.1584 120.1849 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 6 6 6 5 5 5 15 15 15 7 7 15 15 15 8 8 1 1 1 9 9 9 11 11 11 1 1 7 7 11 11 1 1 7 7 9 9 1 1 1 10 10 10 12 12 12 1 1 8 8 12 12 1 1 8 8 10 10 2 2 2 5 5 5 28 28 28 5 5 13 13 5 5 10 10 6 6 9 9 5 5 18 18 5 5 16 16 6 6 19 19 6 6 17 17 9 9 30 30 10 10 31 31 11 11 32 32 12 12 33 33 11 11 34 34 12 12 35 35 13 13 36 36 16 16 38 38 17 17 39 39 18 18 40 40 19 19 41 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 5 5 5 6 6 6 7 7 7 15 15 8 8 8 15 15 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 21 21 21 21 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 7 9 11 8 10 12 5 8 28 3 4 6 7 29 2 4 2 8 28 2 8 28 2 8 28 10 13 10 13 10 13 16 18 16 18 16 18 3 7 29 3 7 29 3 7 29 9 14 9 14 9 14 17 19 17 19 17 19 3 6 29 3 6 29 3 6 29 6 14 6 14 20 30 20 30 21 31 21 31 22 32 22 32 24 34 24 34 23 33 23 33 25 35 25 35 21 36 21 36 20 37 20 37 26 38 26 38 27 39 27 39 26 40 26 40 27 41 27 41 14 37 14 37 24 42 24 42 25 43 25 43 22 42 22 42 23 43 23 -56.8718 49.7713 175.2724 56.874 -49.7693 -175.2639 107.6333 -3.2723 -126.0254 5.5012 -176.9919 -107.6371 3.2685 126.0204 -5.4997 176.9933 -77.2135 34.5924 159.7337 178.9211 -69.273 55.8682 45.0487 156.8545 -78.0042 -31.7137 149.8059 71.7616 -106.7188 -153.121 28.3985 -50.8505 131.0077 -167.3103 14.5478 64.7162 -113.4256 77.2048 -34.5985 -159.7406 -178.9321 69.2646 -55.8775 -45.0585 -156.8618 77.996 31.7092 -149.8081 -71.7629 106.7198 153.1124 -28.4049 -130.8806 50.9683 -14.4199 167.429 113.5582 -64.5929 0.0023 117.934 -117.8065 -117.9272 0.0045 124.264 117.8132 -124.2551 0.0044 0.002 -178.6835 178.6855 0.0 179.2063 -2.0702 0.9153 179.6388 -179.2087 2.0682 -0.9152 -179.6384 -178.3409 2.6714 -0.1375 -179.1251 177.7187 -3.9421 -0.4022 177.9369 -177.7294 3.9316 0.4008 -177.9382 178.352 -2.6552 0.1395 179.1322 -0.9107 178.7042 -179.6374 -0.0226 0.9102 -178.7048 179.6366 0.0216 0.557 -179.3064 179.5318 -0.3315 -0.5256 -179.6844 177.8288 -1.3301 0.5251 179.6833 -177.8294 1.3288 -0.5577 179.3071 -179.5378 0.327 0.0003 179.6159 -179.6151 0.0005 -0.4344 -179.9916 179.4287 -0.1285 0.1067 -179.4522 179.262 -0.2969 -0.105 179.4523 -179.2597 0.2977 0.4333 179.992 -179.4313 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.24369999999976 AuxInfo=1/0/N:26,27,22,24,23,25,20,21,16,18,17,19,13,14,11,12,9,10,7,8,15,5,6,4,2,3,1/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(22,23)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,24.1/rA:43OOOO1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2s5;s3s6s7;s5;s6s9;s5;s6;s9;s10;s2s3s4;s11;s12;s11;s12;s13;s14s20;s16;s17;s18;s19;s22s24;s23s25;s7;s8;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.937346 0.000000 2.937336 2.280311 0.000000 4.093431 2.291487 2.291486 0.000000 1.482462 2.490896 3.368715 4.377850 0.000000 1.482462 3.368727 2.490895 4.377857 2.255711 0.000000 2.346386 1.442106 2.378907 3.472248 1.576131 2.454612 0.000000 2.346384 2.378908 1.442107 3.472249 2.454607 1.576135 1.569755 0.000000 2.305604 3.768677 4.178585 5.663175 1.528918 2.357990 2.468965 2.887621 0.000000 2.305604 4.178597 3.768681 5.663182 2.357995 1.528917 2.887631 2.468974 1.428614 0.000000 2.448824 2.966919 4.461947 4.821503 1.489024 3.633702 2.629982 3.816071 2.603073 3.705962 0.000000 2.448831 4.461918 2.966851 4.821447 3.633707 1.489024 3.816051 2.629945 3.705988 2.603106 4.870578 0.000000 3.611054 4.851035 5.480998 6.907118 2.666340 3.680755 3.557073 4.139252 1.376590 2.443925 3.251891 4.947474 0.000000 3.611054 5.481018 4.851063 6.907142 3.680756 2.666352 4.139268 3.557101 2.443915 1.376591 4.947429 3.251956 2.854336 0.000000 3.172722 1.392188 1.392186 1.189297 3.340136 3.340143 2.329550 2.329550 4.534707 4.534715 4.013464 4.013411 5.779255 5.779279 0.000000 2.733259 3.755200 5.038140 5.097821 2.505026 4.175507 3.715231 4.644243 3.589842 4.467073 1.401638 5.104993 4.266811 5.685676 4.514214 0.000000 3.758901 5.342518 3.463240 5.516612 4.757128 2.502072 4.649105 3.197235 4.604012 3.290799 6.108684 1.403489 5.734347 3.488352 4.749825 6.466395 0.000000 3.758869 3.462821 5.342234 5.516141 2.502079 4.757127 3.197029 4.648958 3.291049 4.604190 1.403488 6.108675 3.488748 5.734590 4.749420 2.431247 7.257082 0.000000 2.733237 5.037727 3.754612 5.097098 4.175522 2.505034 4.644029 3.714952 4.467341 3.590162 5.104991 1.401637 5.686063 4.267302 4.513604 4.947330 2.431248 6.466377 0.000000 4.554665 6.018016 6.276101 7.970809 3.883404 4.268432 4.631270 4.861368 2.387520 2.772740 4.623487 5.306060 1.413749 2.443408 6.807963 5.539491 5.833697 4.892691 6.129926 0.000000 4.554664 6.276104 6.018032 7.970819 4.268425 3.883413 4.861370 4.631286 2.772728 2.387526 5.305995 4.623557 2.443406 1.413749 6.807972 6.129409 4.892284 5.834038 5.540050 1.391410 0.000000 4.128316 4.751025 6.282387 5.992644 3.786609 5.572467 4.895107 5.966016 4.795817 5.795285 2.421866 6.477245 5.231524 6.965510 5.575634 1.397764 7.849842 2.801326 6.213828 6.517664 7.265653 0.000000 4.865054 6.527433 4.523888 6.351151 6.018063 3.783410 5.968809 4.514908 5.899867 4.575657 7.290888 2.421546 7.003883 4.619401 5.766819 7.475135 1.396849 8.509822 2.799842 7.017506 5.977862 8.821468 0.000000 4.865026 4.523638 6.527243 6.350820 3.783415 6.018058 4.514799 5.968720 4.575806 5.899979 2.421545 7.290877 4.619643 7.004036 5.766550 2.799841 8.509826 1.396850 7.475109 5.978124 7.017725 2.422954 9.709952 0.000000 4.128308 6.282015 4.750498 5.991953 5.572483 3.786616 5.965828 4.894864 5.795519 4.796085 6.477250 2.421866 6.965871 5.231974 5.575078 6.213843 2.801326 7.849826 1.397765 7.266149 6.518202 7.409654 2.422955 8.821445 0.000000 5.013998 5.076014 6.934595 6.564785 4.285057 6.359534 5.221417 6.529171 5.198831 6.404143 2.796068 7.449691 5.379548 7.541990 6.126703 2.422868 8.770295 2.423961 7.368951 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7.206782 7.188334 2.173943 8.531609 3.921729 6.902690 6.452390 7.283786 1.095559 9.454582 3.438815 8.011657 2.180825 9.229203 6.548302 7.945112 4.920228 8.065870 2.509588 8.968679 5.015092 5.969559 6.860683 8.196345 0.000000 5.778007 6.971804 4.751547 6.384312 6.935420 4.734410 6.625089 5.108531 6.996277 5.743367 8.230474 3.441793 8.197595 5.896935 5.983713 8.680220 2.174364 9.221090 3.916538 8.305174 7.280512 9.994830 1.095439 10.473249 3.439038 10.826646 2.178456 7.368456 5.097397 9.158545 5.172507 8.130952 2.492343 9.140980 5.011545 9.339864 7.688284 10.479680 0.000000 5.778801 4.752340 6.972650 6.386150 4.734311 6.935749 5.108457 6.625284 5.742252 6.995594 3.441798 8.231257 5.894809 8.196480 5.984963 3.916567 9.221210 2.174370 8.681984 7.278187 8.303334 3.439043 10.473650 1.095438 9.996663 2.178463 10.827829 5.096573 7.368246 5.169828 9.157694 5.011569 9.140378 2.492350 8.133411 7.685469 9.337858 4.346466 11.278198 0.000000 4.981432 7.639681 6.304574 7.787307 6.348874 4.683724 7.041474 6.070831 6.230035 5.234248 7.201030 3.446139 7.205221 5.359398 7.190361 6.902655 3.921746 8.533259 2.173943 7.281370 6.449524 8.012138 3.438812 9.456481 1.095559 9.230592 2.180831 7.945082 6.547982 8.064564 4.917430 5.968336 5.015099 8.970759 2.509556 8.193673 6.857270 8.064852 4.346466 10.482068 0.000000 6.159172 6.282818 8.182884 7.800885 5.439816 7.531028 6.403724 7.732982 6.264060 7.489628 3.934035 8.631550 6.303219 8.600848 7.370955 3.441139 9.830741 3.443967 8.673436 7.581205 8.622047 2.182336 10.922505 2.179844 9.888566 1.095715 10.953166 6.637000 8.599203 5.567052 9.556030 4.349849 10.024242 4.340157 7.889716 7.903411 9.600175 2.514798 11.857549 2.511762 10.118368 0.000000 6.159117 8.183294 6.283309 7.801591 7.530954 5.439846 7.733137 6.403938 7.489538 6.264035 8.631432 3.934056 8.600709 6.303209 7.371534 8.672300 3.443979 9.831542 3.441127 8.621908 7.581120 9.887627 2.179843 10.923260 2.182338 10.953136 1.095715 8.599309 6.637220 9.555858 5.567121 7.887548 4.340159 10.025726 4.349826 9.600000 7.903327 10.116797 2.511758 11.858833 2.514807 11.908620 0.000000 0.2765792 0.1633226 0.1339593 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 293 295 295 295 295 MxSgAt= 43 MxSgA2= 43. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 98518 LenC2= 16547 LenP2D= 52406. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 5.55D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 295 295 295 295 295 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1184.98917619857 -1184.93582466150 0.053351537068 -1185.26287503002 -0.327050368516 -1185.22324243573 0.039632594292 -1185.37030686563 -0.147064429902 -1185.39454046317 -0.024233597543 -1185.39545397601 -0.000913512832 -1185.39567549470 -0.000221518690 -1185.39568451521 -0.000009020519 -1185.39582869858 -0.000144183370 -1185.39584180150 -0.000013102920 -1185.39583860347 0.000003198038 -1185.39584255883 -0.000003955367 -1185.39584263529 -0.000000076456 -1185.39584263735 -0.000000002060 -1185.39584263739 -0.000000000043 -1185.39584263752 -0.000000000129 -1185.39584263750 0.000000000018 -1185.39584264 18 1.180855493302e+03 -7.634077122952e+03 2.832414383354e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295872 IEndB= 295872 NGot= 939524096 MDV= 939336371 LenX= 939336371 LenY= 939244726 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -5.79671941e-05 2.52389198e+00 4.29982180e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000001228 -0.012696863 -0.010673797 -0.013218032 -0.005116637 -0.000667169 0.013217789 -0.005115206 -0.000666662 0.000000336 -0.064517949 -0.012320031 0.005532862 0.005292066 0.003790108 -0.005532850 0.005290193 0.003786775 -0.004978632 0.010943200 0.004564511 0.004976358 0.010943362 0.004566369 0.013116906 -0.010831808 -0.000950591 -0.013115225 -0.010830070 -0.000950695 0.003881315 -0.000085688 0.004663276 -0.003882863 -0.000081748 0.004660339 -0.009402987 0.007465391 0.003112803 0.009403004 0.007466704 0.003113401 -0.000000483 0.035558159 0.006826442 0.008498596 -0.001266545 -0.006157119 -0.000571355 0.002006242 0.003387048 0.000569775 0.002004807 0.003388459 -0.008497378 -0.001271827 -0.006155269 -0.012904337 0.006151938 0.001327571 0.012904238 0.006151250 0.001327759 0.000473940 -0.002575714 -0.008585606 0.008369704 0.001474642 0.005442257 -0.008369822 0.001471094 0.005443769 -0.000473547 -0.002580693 -0.008582985 -0.009887585 -0.001430747 -0.004486885 0.009888028 -0.001431530 -0.004485299 0.002392134 0.005337218 -0.000607898 -0.002391656 0.005337252 -0.000607957 -0.004191867 -0.000015006 -0.000354810 0.004191098 -0.000014228 -0.000354338 0.000126932 0.000151603 0.000790905 0.000049157 0.001223758 0.006039414 -0.000048513 0.001220935 0.006039671 -0.000126714 0.000151281 0.000790712 -0.001178643 0.003665840 0.000402388 0.001178546 0.003665942 0.000402418 -0.000200622 -0.001303987 -0.004054998 0.003968696 0.000524151 0.002374888 -0.003968925 0.000521735 0.002374873 0.000201104 -0.001306332 -0.004054717 -0.004165671 -0.000772970 -0.001949918 0.004165958 -0.000773216 -0.001949410 0.064517949 0.008512949 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1185.40584524818 -1185.40652640716 -0.000681158981 -1185.40652187039 0.000004536766 -1185.40652984549 -0.000007975097 -1185.40682540566 -0.000295560173 -1185.40683262987 -0.000007224210 -1185.40683027284 0.000002357031 -1185.40683303144 -0.000002758592 -1185.40683311011 -0.000000078671 -1185.40683311125 -0.000000001141 -1185.40683311143 -0.000000000188 -1185.40683311150 -0.000000000068 -1185.40683311 12 1.179650132809e+03 -7.574214013910e+03 2.803302876348e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295872 IEndB= 295872 NGot= 939524096 MDV= 939336371 LenX= 939336371 LenY= 939244726 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.825486 -18.825482 -18.787175 -18.771311 -10.075580 -9.997486 -9.997430 -9.991237 -9.991224 -9.934919 -9.934630 -9.929938 -9.929925 -9.928924 -9.928628 -9.927299 -9.927288 -9.913508 -9.913500 -9.913377 -9.913364 -9.912472 -9.912463 -9.912338 -9.912335 -9.911845 -9.911830 -1.062819 -0.977398 -0.960653 -0.960540 -0.805589 -0.791588 -0.784068 -0.749985 -0.738248 -0.703364 -0.693943 -0.692783 -0.681736 -0.680792 -0.655119 -0.602209 -0.600787 -0.578514 -0.558111 -0.554214 -0.553698 -0.551214 -0.526010 -0.520893 -0.500231 -0.484112 -0.480366 -0.462191 -0.459890 -0.441274 -0.429934 -0.429212 -0.418402 -0.412765 -0.409381 -0.407426 -0.403764 -0.395968 -0.388251 -0.383694 -0.381401 -0.380560 -0.378513 -0.372012 -0.351694 -0.339932 -0.338932 -0.332932 -0.329355 -0.325983 -0.317334 -0.315286 -0.309552 -0.309109 -0.306227 -0.303151 -0.273861 -0.271843 -0.255613 -0.248883 -0.242619 -0.239139 -0.232964 -0.232374 -0.227670 -0.227041 -0.066603 -0.064670 -0.056970 -0.047801 -0.043386 -0.040246 -0.029610 0.008779 0.048697 0.050885 0.054400 0.078835 0.081735 0.084265 0.090943 0.095931 0.099295 0.099793 0.103445 0.107895 0.112737 0.118349 0.123781 0.127022 0.131923 0.135036 0.135283 0.139751 0.143480 0.159505 0.163554 0.165524 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2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 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C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.258778 -0.235036 -0.235151 -0.169650 0.099276 0.099427 -0.215928 -0.215932 0.223210 0.223194 0.353625 0.353482 -0.411542 -0.411534 0.252592 -0.371621 -0.386709 -0.386751 -0.371570 -0.224092 -0.224104 -0.240350 -0.245819 -0.245787 -0.240410 -0.236540 -0.236535 0.286335 0.286337 0.262557 0.262578 0.252311 0.255400 0.255273 0.252279 0.233451 0.233451 0.228561 0.229716 0.229711 0.228566 0.231252 0.231256 0.00000 3.13233619e-04 2.78796987e+00 -4.23386831e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0008 7.0863 -0.0108 7.0863 -131.5652 -170.2438 -145.2360 -0.0060 -0.0048 6.9024 17.4498 -21.2288 3.7790 -0.0060 -0.0048 6.9024 -0.0438 139.4740 -36.1002 0.0498 -27.7675 -31.7929 -0.0249 8.4522 -26.5355 -0.0507 -6076.2886 -3280.5999 -1630.2265 -0.2986 -0.2549 -0.2315 358.7627 0.0865 148.8111 -1702.9717 -1282.9708 -950.4513 65.8915 0.0447 0.1134 0 -1185.4068331 9.069E-9 9.601E-6 12.9735017,-15.7830723,2.8095705,-0.0044703,-0.0035561,5.131744 C01[X(C23H16O4)] 0.0003132 2.7879699 -0.0042339 @ 0.000000524 -0.000021006 -0.000015063 -0.000018987 -0.000007059 -0.000008213 0.000017720 -0.000007724 -0.000007050 -0.000000120 0.000000924 -0.000009697 -0.000013899 0.000017820 0.000015081 0.000014213 0.000018978 0.000014234 -0.000012106 -0.000003727 -0.000009798 0.000012369 -0.000004354 -0.000009860 -0.000018192 0.000007124 -0.000001275 0.000018140 0.000007151 -0.000000801 0.000007015 -0.000006099 -0.000013227 -0.000007291 -0.000006666 -0.000013563 0.000002828 -0.000028019 0.000012244 -0.000002947 -0.000028329 0.000012512 0.000000203 -0.000006300 -0.000008778 0.000007515 0.000002424 0.000010568 -0.000011778 -0.000007844 -0.000002894 0.000012558 -0.000008062 -0.000003237 -0.000007535 0.000002266 0.000010851 0.000021070 0.000010670 0.000006380 -0.000021229 0.000010685 0.000006326 -0.000006813 0.000013708 0.000001641 0.000003555 0.000010617 0.000014038 -0.000003532 0.000010342 0.000014104 0.000006957 0.000013904 0.000001775 0.000003630 -0.000007590 -0.000010071 -0.000003819 -0.000007932 -0.000010128 0.000003602 -0.000006982 0.000002025 -0.000003566 -0.000006932 0.000001579 0.000000199 0.000002612 0.000005185 -0.000000309 0.000002714 0.000005080 0.000000301 0.000010892 0.000001163 0.000005667 -0.000006513 -0.000006220 -0.000005401 -0.000006658 -0.000005511 -0.000000525 0.000010998 0.000001039 -0.000002490 -0.000002785 0.000012040 0.000002440 -0.000002760 0.000011947 0.000000623 0.000010582 -0.000001452 -0.000000277 -0.000001590 -0.000006006 0.000000345 -0.000001648 -0.000006017 -0.000000669 0.000010606 -0.000001494 0.000000565 0.000005732 -0.000004723 -0.000000555 0.000005834 -0.000004737 340.24369999999976 AuxInfo=1/0/N:26,27,22,24,23,25,20,21,16,18,17,19,13,14,11,12,9,10,7,8,15,5,6,4,2,3,1/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(22,23)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,24.1/rA:43OOOO1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2s5;s3s6s7;s5;s6s9;s5;s6;s9;s10;s2s3s4;s11;s12;s11;s12;s13;s14s20;s16;s17;s18;s19;s22s24;s23s25;s7;s8;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000246709 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C23H16O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 340.24369999999976 0 1 AuxInfo=1/0/N:26,27,22,24,23,25,20,21,16,18,17,19,13,14,11,12,9,10,7,8,15,5,6,4,2,3,1/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(22,23)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,24.1/rA:43OOOO1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2s5;s3s6s7;s5;s6s9;s5;s6;s9;s10;s2s3s4;s11;s12;s11;s12;s13;s14s20;s16;s17;s18;s19;s22s24;s23s25;s7;s8;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22765.inp" -scrdir="/scratch/" chk=000246709-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000246709 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000139 0.000050 0.085715 0.026128 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.066415e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2405.8541940941 302 712 302 93 93 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.24369999999976 AuxInfo=1/0/N:26,27,22,24,23,25,20,21,16,18,17,19,13,14,11,12,9,10,7,8,15,5,6,4,2,3,1/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(22,23)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,24.1/rA:43OOOO1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2s5;s3s6s7;s5;s6s9;s5;s6;s9;s10;s2s3s4;s11;s12;s11;s12;s13;s14s20;s16;s17;s18;s19;s22s24;s23s25;s7;s8;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.997257 0.000000 2.997183 2.308080 0.000000 4.227783 2.344229 2.344223 0.000000 1.517509 2.536040 3.418821 4.498054 0.000000 1.517552 3.418932 2.536096 4.498175 2.277683 0.000000 2.368220 1.474812 2.411845 3.555888 1.569628 2.461263 0.000000 2.368205 2.411894 1.474824 3.555920 2.461254 1.569629 1.577946 0.000000 2.353101 3.803303 4.210976 5.768790 1.538713 2.364654 2.451737 2.871364 0.000000 2.353114 4.210954 3.803365 5.768831 2.364619 1.538723 2.871290 2.451764 1.415409 0.000000 2.501763 3.064704 4.564228 5.012613 1.507060 3.682497 2.661523 3.860679 2.604286 3.714551 0.000000 2.501800 4.564509 3.064994 5.013016 3.682486 1.507071 3.860768 2.661628 3.714519 2.604243 4.956571 0.000000 3.688517 4.877812 5.516396 7.010389 2.689534 3.712567 3.536593 4.128599 1.401172 2.456275 3.244363 4.977742 0.000000 3.688542 5.516363 4.877930 7.010471 3.712533 2.689543 4.128508 3.536629 2.456262 1.401176 4.977792 3.244303 2.875470 0.000000 3.263720 1.412531 1.412546 1.226268 3.415851 3.415968 2.376016 2.376060 4.594418 4.594452 4.151636 4.152001 5.836364 5.836430 0.000000 2.967949 4.347658 5.584248 6.036319 2.510416 4.292175 3.935024 4.886843 3.210380 4.223581 1.419077 5.328162 3.650006 5.350176 5.260231 0.000000 3.689639 5.064509 3.035871 5.019114 4.773500 2.563287 4.544787 3.069337 4.852103 3.669588 6.106712 1.415663 6.102077 4.094320 4.322269 6.623345 0.000000 3.690296 3.036582 5.065130 5.020394 2.563176 4.773741 3.069288 4.544941 3.668600 4.851522 1.415663 6.107265 4.092605 6.101206 4.323216 2.446324 7.120086 0.000000 2.968806 5.585439 4.348770 6.038298 4.292407 2.510349 4.887217 3.935246 4.222822 3.209175 5.328758 1.419089 5.349033 3.647971 5.261808 5.321965 2.446317 6.624646 0.000000 4.645512 6.045979 6.310598 8.073302 3.915739 4.307987 4.614760 4.850912 2.414992 2.799409 4.626597 5.331414 1.420782 2.467944 6.864520 4.893082 6.363137 5.512541 5.608817 0.000000 4.645520 6.310516 6.046089 8.073334 4.307957 3.915753 4.850822 4.614821 2.799393 2.414999 5.331481 4.626522 2.467941 1.420782 6.864544 5.610556 5.514269 6.361767 4.890954 1.416157 0.000000 4.315007 5.304992 6.794733 6.905322 3.816040 5.687798 5.109893 6.199570 4.518491 5.609930 2.455335 6.688733 4.720023 6.688536 6.278142 1.409976 7.974243 2.826210 6.599816 5.946879 6.813648 0.000000 4.842730 6.380187 4.301712 6.045042 6.061583 3.851463 5.936850 4.479701 6.096513 4.853104 7.327410 2.452315 7.302173 5.065826 5.523139 7.690492 1.413196 8.395950 2.821131 7.441587 6.461825 9.005494 0.000000 4.843267 4.302034 6.380566 6.045899 3.851384 6.061808 4.479586 5.936922 4.852369 6.096091 2.452314 7.327923 5.064442 7.301499 5.523703 2.821160 8.395762 1.413192 7.691925 6.460376 7.440464 2.444771 9.619725 0.000000 4.315551 6.795819 5.306058 6.907236 5.687932 3.816009 6.199911 5.110144 5.609315 4.517628 6.689139 2.455362 6.687561 4.718459 6.279622 6.599434 2.826227 7.975515 1.409970 6.812164 5.945107 7.810467 2.444766 9.006881 0.000000 5.099779 5.291450 7.142746 6.915388 4.344184 6.448952 5.334182 6.647653 5.203704 6.418374 2.838329 7.582306 5.335451 7.559525 6.396117 2.447796 8.775758 2.451160 7.686246 6.655189 7.643037 1.415174 9.896026 1.412725 8.939128 0.000000 5.099738 7.143139 5.291920 6.916046 6.448892 4.344214 6.647801 5.334385 6.418296 5.203679 7.582213 2.838349 7.559405 5.335433 6.396666 7.685211 2.451174 8.776516 2.447781 7.642914 6.655106 8.938299 1.412721 9.896736 1.415176 9.973526 0.000000 3.356603 2.091032 3.188531 4.250393 2.250161 3.283446 1.099839 2.273978 2.693956 3.287914 3.130206 4.716101 3.407141 4.338971 3.131397 4.470276 5.324675 3.236442 5.774276 4.429026 4.813636 5.543986 6.736703 4.607565 7.095261 5.603577 7.512650 0.000000 3.356615 3.188537 2.091040 4.250381 3.283506 2.250154 2.273989 1.099841 3.288094 2.694051 4.716092 3.130256 4.339204 3.407243 3.131404 5.774317 3.237128 5.324530 4.469965 4.813867 4.429194 7.095253 4.608139 6.736549 5.543827 7.512557 5.603775 2.510449 0.000000 4.234088 5.060719 6.107644 7.313191 3.012348 4.540054 3.889634 4.808628 2.180643 3.453267 3.069884 5.876348 1.095056 3.970512 6.197173 3.435952 7.025967 3.644832 6.225021 2.195838 3.463423 4.245957 8.257069 4.408871 7.588051 4.674852 8.507324 3.636177 5.093126 0.000000 4.234133 6.107648 5.060874 7.313341 4.540023 3.012351 4.808539 3.889652 3.453257 2.180645 5.876398 3.069837 3.970510 1.095054 6.197293 6.225924 3.646943 7.025309 3.433653 3.463421 2.195832 7.588868 4.410648 8.256574 4.244148 8.507470 4.674904 5.092884 3.636213 5.065542 0.000000 2.709720 4.820965 5.624302 6.365111 2.689744 3.939025 4.232952 4.863624 3.071690 3.818575 2.174201 4.769415 3.583683 4.826762 5.542241 1.095107 6.138486 3.434849 4.533205 4.620937 5.148012 2.179532 7.092677 3.916198 5.757352 3.442883 6.936228 4.870687 5.731608 3.628564 5.619980 0.000000 3.997663 4.685147 2.474881 4.535609 4.842754 2.799187 4.256809 2.702074 4.995230 3.904803 6.224929 2.183097 6.237331 4.380473 3.851559 6.952195 1.093920 7.072393 3.442235 6.546259 5.757043 8.301182 2.170910 8.406724 3.919684 8.955098 3.436968 4.923965 2.651878 7.124387 4.003114 6.617640 0.000000 3.998751 2.476899 4.686658 4.538656 2.799028 4.843154 2.702129 4.257206 3.903135 4.994192 2.183109 6.225871 4.377602 6.235760 3.853919 3.442248 7.072946 1.093931 6.953827 5.754049 6.543829 3.919679 8.407567 2.170909 8.302930 3.436966 8.956481 2.650510 4.923720 3.999701 7.123168 4.343621 6.857498 0.000000 2.711431 5.626172 4.822528 6.368115 3.939533 2.689627 4.864218 4.233225 3.817130 3.069456 4.770673 2.174221 4.824571 3.579977 5.544608 4.534159 3.434854 6.140377 1.095111 5.144688 4.616945 5.758816 3.916174 7.094874 2.179507 6.938242 3.442862 5.731509 4.870099 5.618283 3.624627 3.636817 4.343625 6.619653 0.000000 5.671178 6.953372 7.355740 9.060749 4.847037 5.401314 5.548973 5.892975 3.411689 3.894809 5.362901 6.412548 2.181347 3.453882 7.855702 5.538185 7.435719 6.124589 6.627094 1.095566 2.175308 6.423031 8.485622 6.927723 7.791508 7.066290 8.648880 5.241745 5.808514 2.527015 4.361022 5.319284 7.610491 6.385641 6.108993 0.000000 5.671191 7.355656 6.953498 9.060798 5.401284 4.847046 5.892876 5.549026 3.894792 3.411694 6.412623 5.362817 3.453879 2.181344 7.855738 6.628923 6.126570 7.434281 5.535794 2.175307 1.095567 7.793128 6.929452 8.484420 6.420956 8.649033 7.066206 5.808263 5.241894 4.361026 2.527003 6.112462 6.389074 7.607916 5.314865 2.493861 0.000000 4.980590 6.303186 7.638174 7.784613 4.683786 6.348643 6.070545 7.041018 5.235564 6.230992 3.446113 7.200330 5.361838 7.206782 7.188334 2.173942 8.531610 3.921728 6.902689 6.452390 7.283786 1.095558 9.454582 3.438814 8.011657 2.180825 9.229203 6.548302 7.945111 4.920227 8.065870 2.509587 8.968678 5.015092 5.969559 6.860683 8.196345 0.000000 5.778006 6.971805 4.751547 6.384312 6.935420 4.734410 6.625089 5.108531 6.996277 5.743367 8.230474 3.441793 8.197595 5.896935 5.983712 8.680220 2.174364 9.221090 3.916538 8.305174 7.280512 9.994831 1.095438 10.473249 3.439038 10.826646 2.178457 7.368455 5.097397 9.158545 5.172507 8.130953 2.492343 9.140980 5.011545 9.339864 7.688283 10.479680 0.000000 5.778801 4.752340 6.972650 6.386150 4.734310 6.935748 5.108457 6.625284 5.742252 6.995595 3.441798 8.231256 5.894809 8.196480 5.984963 3.916567 9.221210 2.174370 8.681983 7.278188 8.303334 3.439043 10.473651 1.095439 9.996663 2.178462 10.827829 5.096573 7.368246 5.169828 9.157694 5.011568 9.140378 2.492350 8.133411 7.685469 9.337858 4.346466 11.278198 0.000000 4.981432 7.639682 6.304574 7.787307 6.348874 4.683724 7.041475 6.070831 6.230035 5.234247 7.201031 3.446140 7.205221 5.359397 7.190361 6.902656 3.921746 8.533260 2.173943 7.281371 6.449524 8.012139 3.438812 9.456480 1.095559 9.230593 2.180831 7.945082 6.547982 8.064564 4.917430 5.968336 5.015099 8.970759 2.509556 8.193674 6.857270 8.064853 4.346466 10.482068 0.000000 6.159172 6.282818 8.182883 7.800885 5.439816 7.531027 6.403723 7.732982 6.264059 7.489628 3.934035 8.631550 6.303219 8.600847 7.370955 3.441138 9.830741 3.443966 8.673436 7.581204 8.622046 2.182335 10.922505 2.179844 9.888566 1.095714 10.953166 6.636999 8.599203 5.567051 9.556030 4.349848 10.024242 4.340157 7.889716 7.903411 9.600175 2.514798 11.857549 2.511761 10.118368 0.000000 6.159117 8.183294 6.283310 7.801591 7.530955 5.439846 7.733137 6.403939 7.489539 6.264036 8.631432 3.934056 8.600709 6.303209 7.371534 8.672301 3.443979 9.831542 3.441128 8.621909 7.581121 9.887628 2.179843 10.923260 2.182339 10.953136 1.095715 8.599310 6.637220 9.555859 5.567122 7.887549 4.340159 10.025726 4.349827 9.600001 7.903328 10.116798 2.511758 11.858833 2.514808 11.908620 0.000000 C23H16O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.24369999999976 AuxInfo=1/0/N:26,27,22,24,23,25,20,21,16,18,17,19,13,14,11,12,9,10,7,8,15,5,6,4,2,3,1/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(22,23)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,24.1/rA:43OOOO1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2s5;s3s6s7;s5;s6s9;s5;s6;s9;s10;s2s3s4;s11;s12;s11;s12;s13;s14s20;s16;s17;s18;s19;s22s24;s23s25;s7;s8;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2765792 0.1633226 0.1339593 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 98518 LenC2= 16547 LenP2D= 52406. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 5.55D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 292 292 292 293 293 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1185.01919833691 -1184.90301807229 0.116180264612 -1185.25862616613 -0.355608093838 -1185.24734652337 0.011279642767 -1185.36362237402 -0.116275850655 -1185.40564108910 -0.042018715084 -1185.40656175082 -0.000920661714 -1185.40686661469 -0.000304863870 -1185.40688016424 -0.000013549556 -1185.40670888257 0.000171281675 -1185.40671914764 -0.000010265066 -1185.40671198286 0.000007164781 -1185.40672086718 -0.000008884326 -1185.40672122912 -0.000000361938 -1185.40672123265 -0.000000003535 -1185.40672123285 -0.000000000193 -1185.40672123289 -0.000000000048 -1185.40672123 17 1.179650656082e+03 -7.574214915057e+03 2.803303343648e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 296368 IEndB= 296368 NGot= 939524096 MDV= 939335875 LenX= 939335875 LenY= 939244230 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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. MDV= 939523360 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.94D-14 1.00D-09 XBig12= 5.45D+02 8.01D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.94D-14 1.00D-09 XBig12= 1.25D+02 2.20D+00. 129 vectors produced by pass 2 Test12= 1.94D-14 1.00D-09 XBig12= 5.87D-01 8.64D-02. 129 vectors produced by pass 3 Test12= 1.94D-14 1.00D-09 XBig12= 6.68D-04 1.98D-03. 111 vectors produced by pass 4 Test12= 1.94D-14 1.00D-09 XBig12= 1.64D-07 3.12D-05. 21 vectors produced by pass 5 Test12= 1.94D-14 1.00D-09 XBig12= 1.31D-11 5.91D-07. 3 vectors produced by pass 6 Test12= 1.94D-14 1.00D-09 XBig12= 6.01D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 651 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 246.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 310.768 0.012 237.197 -0.025 5.643 191.725 557.606 0.035 435.498 -0.078 31.457 376.046 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9063.800S 2018-01-29T15:35:45.000+01:00 -18.82549 -18.82549 -18.78717 -18.77131 -10.07559 -9.99749 -9.99743 -9.99122 -9.99121 -9.93490 -9.93461 -9.92993 -9.92992 -9.92892 -9.92863 -9.92729 -9.92727 -9.91350 -9.91349 -9.91337 -9.91336 -9.91247 -9.91246 -9.91234 -9.91233 -9.91184 -9.91183 -1.06282 -0.97740 -0.96065 -0.96054 -0.80558 -0.79158 -0.78406 -0.74998 -0.73824 -0.70337 -0.69394 -0.69278 -0.68173 -0.68079 -0.65512 -0.60220 -0.60079 -0.57851 -0.55812 -0.55421 -0.55369 -0.55121 -0.52601 -0.52089 -0.50024 -0.48411 -0.48036 -0.46219 -0.45989 -0.44127 -0.42993 -0.42921 -0.41840 -0.41276 -0.40938 -0.40742 -0.40376 -0.39596 -0.38825 -0.38369 -0.38140 -0.38056 -0.37851 -0.37201 -0.35169 -0.33993 -0.33893 -0.33293 -0.32936 -0.32598 -0.31734 -0.31529 -0.30955 -0.30911 -0.30623 -0.30315 -0.27386 -0.27184 -0.25561 -0.24888 -0.24261 -0.23914 -0.23296 -0.23237 -0.22767 -0.22704 -0.06660 -0.06466 -0.05697 -0.04780 -0.04338 -0.04024 -0.02961 0.00880 0.04870 0.05089 0.05440 0.07884 0.08174 0.08426 0.09097 0.09593 0.09929 0.09981 0.10351 0.10790 0.11274 0.11835 0.12378 0.12702 0.13192 0.13506 0.13529 0.13975 0.14351 0.15952 0.16356 0.16553 0.17299 0.17753 0.19351 0.19629 0.20688 0.20738 0.20961 0.21258 0.21681 0.22540 0.23983 0.24046 0.24898 0.25081 0.25452 0.25663 0.25804 0.26389 0.26735 0.27025 0.27102 0.27309 0.27551 0.28539 0.29619 0.29663 0.30006 0.30954 0.31349 0.31429 0.32370 0.32625 0.34066 0.34341 0.34425 0.34915 0.35549 0.35853 0.36005 0.36265 0.37091 0.37215 0.38643 0.38804 0.38931 0.39394 0.39424 0.39908 0.40075 0.40696 0.40947 0.41130 0.41146 0.41761 0.42783 0.42803 0.43617 0.44269 0.45353 0.45992 0.46096 0.47082 0.47956 0.48120 0.49038 0.49044 0.50084 0.50134 0.52465 0.52672 0.54207 0.55277 0.56147 0.58119 0.59093 0.59749 0.59876 0.61355 0.61386 0.62465 0.62898 0.63009 0.63549 0.64103 0.65529 0.65918 0.66646 0.66842 0.67799 0.68458 0.69956 0.71271 0.73304 0.74026 0.77439 0.79548 0.79570 0.82086 0.83355 0.83542 0.86393 0.87176 0.87738 0.89519 0.89724 0.91155 0.91736 0.91795 0.92743 0.92925 0.95047 0.95500 0.96589 0.97186 0.97327 0.99446 1.01014 1.01702 1.04023 1.04582 1.04764 1.05233 1.08051 1.10838 1.12754 1.13028 1.14794 1.15619 1.16107 1.16737 1.17723 1.18229 1.22621 1.22909 1.27097 1.29165 1.29667 1.30269 1.32368 1.33635 1.36114 1.37829 1.47070 1.49265 1.50334 1.51825 1.59875 1.70749 1.82392 1.86744 22.26321 22.34195 22.40214 22.41251 22.50239 22.53506 22.55023 22.55148 22.56356 22.57326 22.57930 22.60463 22.63173 22.65663 22.67653 22.67881 22.68504 22.70444 22.71229 22.73978 22.76998 22.77877 22.80558 41.48169 41.51106 41.53506 41.58955 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O O O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.259052 -0.235041 -0.235156 -0.169627 0.099925 0.100080 -0.216124 -0.216127 0.223187 0.223172 0.353614 0.353468 -0.411635 -0.411629 0.252517 -0.371655 -0.386738 -0.386779 -0.371602 -0.224128 -0.224138 -0.240301 -0.245798 -0.245767 -0.240359 -0.236605 -0.236600 0.286298 0.286300 0.262562 0.262584 0.252303 0.255389 0.255263 0.252271 0.233448 0.233447 0.228535 0.229698 0.229692 0.228539 0.231283 0.231287 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O C C C C C C C C C C C C C C C C C C C C C C C -0.259052 -0.235041 -0.235156 -0.169627 0.099925 0.100080 0.070174 0.070173 0.223187 0.223172 0.353614 0.353468 -0.149072 -0.149045 0.252517 -0.119352 -0.131349 -0.131516 -0.119332 0.009320 0.009309 -0.011766 -0.016101 -0.016075 -0.011821 -0.005322 -0.005314 0.00000 -4.72552956e-04 2.69961682e+00 -6.97137614e-01 3.10767524e+02 1.22296037e-02 2.37196758e+02 -2.49365649e-02 5.64258749e+00 1.91724639e+02 -8.9794 -6.1288 -5.7612 -0.0003 0.0004 0.0009 3.3550 15.1358 45.2966 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -3.8306 15.0620 45.2960 59.5054 59.6880 74.0461 100.8077 110.7745 126.6765 171.3501 197.3769 231.4076 237.4741 251.4397 265.6105 325.2878 331.9360 364.5769 388.8429 397.8915 398.7874 423.4933 425.7955 493.6962 502.4942 524.0487 533.1178 570.9524 614.7907 615.2940 640.8910 647.3867 656.2580 657.7386 661.0369 689.0173 698.8091 700.0173 713.5102 751.4456 755.2509 765.8139 765.8963 771.9482 793.1086 807.4246 849.2944 850.5650 883.7761 887.0768 888.2560 899.9294 925.3767 929.0369 941.2921 942.3456 958.0845 973.5523 974.9521 976.2752 980.8082 990.7591 991.0798 993.2266 998.0560 998.4046 1007.5877 1012.5420 1019.1721 1028.0263 1036.2222 1040.2281 1084.0615 1092.4864 1096.6423 1155.4096 1163.3218 1174.7256 1174.8175 1182.6978 1188.1098 1195.2171 1196.9855 1232.4244 1273.5659 1296.4286 1298.6934 1300.7786 1324.7214 1327.5503 1339.4932 1380.5778 1381.0438 1398.5364 1437.0141 1437.7621 1443.7991 1452.6865 1489.8672 1493.6222 1591.6433 1592.1238 1603.8447 1613.3375 1619.2788 1619.5159 1757.4731 3080.5957 3095.3083 3127.9602 3128.0202 3131.8768 3138.3517 3138.4741 3141.6911 3150.8601 3151.0980 3152.2441 3160.6685 3160.8806 3167.0838 3171.1942 3171.3301 3.6867 3.9607 5.4643 7.1498 6.5731 5.5368 6.4406 4.4934 8.5099 5.2324 5.0526 5.1371 5.8064 5.9212 6.1451 7.9480 5.5481 7.6510 6.3945 2.7907 2.7937 3.9546 4.2298 3.7580 6.1338 4.6379 5.7761 4.4206 6.3756 6.4401 6.3581 5.2985 10.1189 6.6570 7.7112 8.1476 1.6606 1.8458 5.9646 2.1490 5.0652 1.4680 2.2444 3.8092 6.8363 7.2172 1.2560 1.2609 1.6350 2.3666 2.5088 2.6862 4.6521 1.9782 2.2231 4.7825 1.6161 6.8877 1.5246 1.4128 4.0982 4.8846 4.4247 1.3218 1.4092 1.4295 4.5905 3.7092 3.0638 3.1636 2.6971 2.0473 2.2202 1.6585 1.7714 2.1270 1.4851 1.0669 1.0534 1.5585 1.9157 1.1191 1.1292 1.5036 1.5922 1.8369 1.1785 1.7493 1.4541 1.3659 2.9690 8.1455 8.0857 6.6025 2.2332 2.2408 2.3385 2.7302 2.3908 2.5632 6.0886 6.0875 7.2637 7.1174 6.0138 6.2036 13.0011 1.0873 1.0897 1.0850 1.0850 1.0857 1.0885 1.0885 1.0901 1.0933 1.0933 1.0952 1.0965 1.0965 1.1003 1.1003 1.1003 0.0000 0.0005 0.0066 0.0149 0.0138 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