Gaussian 09 GINC-KIMIK2074 CBGUSER 000276375 EM64L-G09RevD.01 26-Mar-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 232.1473999999999 0 1 AuxInfo=1/0/N:11,12,13,14,15,16,17,18,7,8,5,6,9,10,1,2,3,4/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16,17,18)/rA:38OOOOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s5s6;s1s2s5;s3s4s6;s7;s8;s9s11;s10s12;s1;s2s15;s3;s4s17;s5;s6;s7;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29352.inp" -scrdir="/scratch/" chk=000276375.chk nprocshared=4 mem=3GB #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 000276375 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 16 16 16 16 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 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 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 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 1 1 1 1 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 (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 1 1 2 2 3 3 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 17 17 17 18 18 9 15 9 16 10 17 10 18 7 8 9 19 7 8 10 20 11 21 12 22 13 14 13 23 24 14 25 26 27 28 29 30 16 31 32 33 34 18 35 36 37 38 1.4437 1.445 1.4428 1.4453 1.4437 1.445 1.4428 1.4453 1.5614 1.5519 1.5338 1.0987 1.5519 1.5614 1.5338 1.0987 1.5339 1.1038 1.5339 1.1038 1.5344 1.5344 1.5382 1.1032 1.105 1.5382 1.105 1.1032 1.1056 1.1062 1.1062 1.1056 1.5355 1.102 1.1016 1.1016 1.1018 1.5355 1.1016 1.102 1.1018 1.1016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 9 9 10 10 7 7 7 8 8 9 7 7 7 8 8 10 5 5 5 6 6 11 5 5 5 6 6 12 1 1 1 2 2 5 3 3 3 4 4 6 7 7 7 13 13 23 8 8 8 14 14 25 9 9 9 11 11 27 10 10 10 12 12 29 1 1 1 16 16 31 2 2 2 15 15 33 3 3 3 18 18 35 4 4 4 17 17 37 1 2 3 4 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 15 16 17 18 8 9 19 9 19 19 8 10 20 10 20 20 6 11 21 11 21 21 6 12 22 12 22 22 2 5 13 5 13 13 4 6 14 6 14 14 13 23 24 23 24 24 14 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 16 31 32 31 32 32 15 33 34 33 34 34 18 35 36 35 36 36 17 37 38 37 38 38 109.9209 109.7703 109.9206 109.7701 90.0379 106.2493 115.8557 115.4279 115.6205 111.6888 90.0379 115.4279 115.6204 106.2493 115.8557 111.6888 89.9621 108.5121 115.0001 116.356 113.0498 112.1662 89.9621 116.3559 113.0498 108.5121 115.0002 112.1662 105.3777 110.6056 109.3794 112.9564 108.9565 109.4523 105.3775 110.6058 109.3793 112.9564 108.9566 109.4523 107.8727 111.3641 110.1262 111.0551 110.2955 106.1457 107.8727 110.1262 111.3641 110.2955 111.0551 106.1457 107.5032 109.8717 109.4011 111.7964 111.8203 106.4431 107.5033 109.4011 109.8718 111.8203 111.7964 106.4431 105.2982 105.0201 107.0875 114.3251 113.8157 110.4924 105.1904 107.2371 104.865 113.7329 114.4113 110.5892 105.298 107.0877 105.02 113.8156 114.3252 110.4924 105.1905 104.8651 107.2372 114.4113 113.7329 110.5891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 15 15 15 9 9 9 16 16 16 9 9 9 17 17 17 10 10 10 18 18 18 10 10 10 8 8 8 9 9 9 19 19 19 7 7 7 9 9 9 19 19 19 7 7 7 8 8 8 19 19 19 8 8 8 10 10 10 20 20 20 7 7 7 10 10 10 20 20 20 7 7 7 8 8 8 20 20 20 5 5 5 6 6 6 21 21 21 5 5 5 6 6 6 22 22 22 1 1 1 2 2 2 5 5 5 3 3 3 4 4 4 6 6 6 7 7 7 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 1 1 1 31 31 31 32 32 32 3 3 3 35 35 35 36 36 36 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 9 9 9 15 15 15 9 9 9 16 16 16 10 10 10 17 17 17 10 10 10 18 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 2 5 13 16 31 32 1 5 13 15 33 34 4 6 14 18 35 36 3 6 14 17 37 38 6 11 21 6 11 21 6 11 21 6 12 22 6 12 22 6 12 22 1 2 13 1 2 13 1 2 13 5 11 21 5 11 21 5 11 21 5 12 22 5 12 22 5 12 22 3 4 14 3 4 14 3 4 14 13 23 24 13 23 24 13 23 24 14 25 26 14 25 26 14 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 2 33 34 2 33 34 2 33 34 4 37 38 4 37 38 4 37 38 20.206 -102.1763 137.1995 -11.5236 -132.5577 109.9461 -21.2927 99.5638 -138.573 14.197 -107.1955 135.204 -20.2088 102.1736 -137.2021 11.5264 -109.9432 132.5605 21.2942 -99.5624 138.5742 -14.1967 -135.2038 107.1958 0.0 117.9013 -115.5754 -116.5791 1.3222 127.8455 118.7397 -123.359 3.1643 0.0 110.7328 -117.323 108.0681 -141.1992 -9.255 -118.9456 -8.2128 123.7314 -117.7883 124.3764 2.7925 144.2025 26.3672 -95.2167 9.4248 -108.4105 130.0056 0.0 -110.7328 117.3229 -108.0681 141.1991 9.2549 118.9455 8.2127 -123.7316 0.0 -117.9013 115.5754 116.5792 -1.3221 -127.8454 -118.7395 123.3592 -3.1641 -144.2024 -26.3672 95.2168 117.7884 -124.3765 -2.7924 -9.4247 108.4104 -130.0055 -4.9022 -127.0074 115.5171 94.6016 -27.5036 -144.9792 -133.0476 104.8472 -12.6284 -94.6018 144.9789 27.5034 4.9019 -115.5173 127.0071 133.0474 12.6281 -104.8474 115.4887 -6.3796 -122.8923 -129.7999 108.3318 -8.1809 -5.8359 -127.7042 115.7831 -115.4892 122.8918 6.3791 129.7998 8.1807 -108.3319 5.8356 -115.7834 127.704 6.5684 127.2304 -113.5277 128.864 -110.474 8.7678 -113.7445 6.9174 126.1593 -6.5681 113.5281 -127.2301 113.7449 -126.159 -6.9172 -128.8636 -8.7675 110.4743 -1.5999 115.4518 -116.1291 113.1404 -129.8079 -1.3889 -118.582 -1.5303 126.8887 1.598 116.1274 -115.4538 118.5803 -126.8904 1.5285 -113.142 1.3874 129.8062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 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 38 38 38 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= 11026 NPrTT= 55716 LenC2= 10131 LenP2D= 33542. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.60D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 155 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00004846 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 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 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 2.78939 2.78799 2.79584 2.80302 2.78938 2.78798 2.79583 2.80302 2.98746 2.96697 2.93017 2.08737 2.96697 2.98745 2.93018 2.08737 2.93209 2.08245 2.93210 2.08245 2.90547 2.90547 2.92862 2.08880 2.08973 2.92862 2.08974 2.08880 2.08100 2.08935 2.08935 2.08112 2.93790 2.08015 2.09497 2.08917 2.08708 2.93790 2.09497 2.08015 2.08707 2.08917 1.82800 1.88066 1.82800 1.88065 1.57798 1.83924 2.04984 2.00645 2.00900 1.94966 1.57798 2.00645 2.00899 1.83924 2.04984 1.94967 1.56361 1.85442 2.04839 2.02161 1.97784 1.96428 1.56361 2.02161 1.97785 1.85441 2.04839 1.96428 1.83251 1.94013 1.90403 1.98609 1.95346 1.84821 1.83251 1.94013 1.90402 1.98609 1.95346 1.84823 1.83007 1.96225 1.91117 1.96913 1.90577 1.88449 1.83009 1.91117 1.96224 1.90577 1.96912 1.88449 1.80844 1.93416 1.88507 1.99254 1.94653 1.89371 1.80843 1.88507 1.93417 1.94653 1.99255 1.89371 1.81339 1.86900 1.93160 1.98634 1.94641 1.91331 1.83129 1.91424 1.87766 1.96052 1.96253 1.91385 1.81339 1.93160 1.86899 1.94640 1.98634 1.91331 1.83129 1.87765 1.91424 1.96253 1.96052 1.91385 0.64263 -1.51241 2.73908 -0.60848 -2.71577 1.48278 -0.41513 1.71019 -2.47845 0.03861 -2.07075 2.13178 -0.64265 1.51239 -2.73909 0.60845 -1.48281 2.71575 0.41519 -1.71013 2.47849 -0.03868 -2.13185 2.07068 0.00000 2.03951 -2.02871 -2.02603 0.01349 2.22846 2.07359 -2.17008 0.04489 0.00000 1.88328 -2.09146 1.87120 -2.52871 -0.22026 -2.10878 -0.22551 2.08294 -1.68457 2.53410 0.38110 2.89113 0.82662 -1.32638 0.56014 -1.50437 2.62581 0.00000 -1.88328 2.09146 -1.87120 2.52871 0.22026 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0.00005 0.00006 0.00003 0.00004 0.00005 0.00002 0.00000 0.00002 -0.00001 -0.00004 -0.00002 -0.00005 -0.00005 -0.00003 -0.00006 2.78945 2.78807 2.79581 2.80307 2.78944 2.78807 2.79581 2.80307 2.98742 2.96698 2.93010 2.08740 2.96698 2.98742 2.93010 2.08740 2.93212 2.08247 2.93212 2.08247 2.90550 2.90550 2.92859 2.08880 2.08976 2.92859 2.08976 2.08880 2.08123 2.08934 2.08934 2.08123 2.93784 2.08016 2.09496 2.08919 2.08713 2.93785 2.09496 2.08016 2.08713 2.08919 1.82803 1.88063 1.82803 1.88063 1.57800 1.83923 2.04986 2.00646 2.00900 1.94963 1.57800 2.00646 2.00900 1.83924 2.04986 1.94963 1.56359 1.85443 2.04838 2.02161 1.97785 1.96428 1.56360 2.02161 1.97785 1.85442 2.04838 1.96428 1.83250 1.94015 1.90405 1.98603 1.95347 1.84822 1.83250 1.94015 1.90405 1.98604 1.95347 1.84822 1.83005 1.96225 1.91116 1.96913 1.90576 1.88452 1.83005 1.91116 1.96225 1.90576 1.96913 1.88452 1.80842 1.93416 1.88503 1.99255 1.94654 1.89375 1.80842 1.88503 1.93416 1.94654 1.99255 1.89375 1.81332 1.86906 1.93160 1.98636 1.94640 1.91330 1.83136 1.91420 1.87767 1.96053 1.96245 1.91386 1.81333 1.93160 1.86906 1.94640 1.98636 1.91329 1.83137 1.87767 1.91420 1.96245 1.96053 1.91387 0.64263 -1.51235 2.73910 -0.60847 -2.71578 1.48275 -0.41512 1.71020 -2.47846 0.03859 -2.07081 2.13173 -0.64265 1.51233 -2.73911 0.60844 -1.48278 2.71576 0.41517 -1.71015 2.47851 -0.03867 -2.13180 2.07073 0.00000 2.03951 -2.02870 -2.02605 0.01347 2.22844 2.07361 -2.17007 0.04491 0.00000 1.88328 -2.09144 1.87121 -2.52870 -0.22024 -2.10881 -0.22553 2.08293 -1.68458 2.53412 0.38114 2.89110 0.82662 -1.32637 0.56013 -1.50435 2.62585 0.00000 -1.88328 2.09145 -1.87120 2.52870 0.22024 2.10881 0.22553 -2.08293 0.00000 -2.03951 2.02870 2.02604 -0.01347 -2.22844 -2.07361 2.17007 -0.04491 -2.89110 -0.82661 1.32637 1.68458 -2.53412 -0.38113 -0.56013 1.50435 -2.62585 -0.39796 -2.54348 1.64491 1.30600 -0.83953 -2.93432 -2.66246 1.47520 -0.61959 -1.30599 2.93433 0.83954 0.39796 -1.64490 2.54349 2.66246 0.61959 -1.47520 1.45879 -0.68567 -2.75781 -2.80414 1.33458 -0.73755 -0.63076 -2.77522 1.43583 -1.45879 2.75780 0.68567 2.80414 0.73755 -1.33458 0.63076 -1.43583 2.77522 0.63361 2.73900 -1.38991 2.77469 -1.40312 0.75117 -1.41295 0.69243 2.84672 -0.63362 1.38990 -2.73900 1.41295 -2.84672 -0.69244 -2.77469 -0.75117 1.40312 0.34982 2.42838 -1.68591 2.37628 -1.82835 0.34055 -1.73132 0.34724 2.51614 -0.34976 1.68596 -2.42832 1.73138 -2.51608 -0.34718 -2.37622 -0.34049 1.82841 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000454 0.000108 0.000192 0.000048 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.571860e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 17 17 17 18 18 9 15 9 16 10 17 10 18 7 8 9 19 7 8 10 20 11 21 12 22 13 14 13 23 24 14 25 26 27 28 29 30 16 31 32 33 34 18 35 36 37 38 1.4761 1.4753 1.4795 1.4833 1.4761 1.4753 1.4795 1.4833 1.5809 1.5701 1.5506 1.1046 1.5701 1.5809 1.5506 1.1046 1.5516 1.102 1.5516 1.102 1.5375 1.5375 1.5498 1.1053 1.1058 1.5498 1.1058 1.1053 1.1012 1.1056 1.1056 1.1013 1.5547 1.1008 1.1086 1.1055 1.1044 1.5547 1.1086 1.1008 1.1044 1.1055 -DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002 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 9 9 10 10 7 7 7 8 8 9 7 7 7 8 8 10 5 5 5 6 6 11 5 5 5 6 6 12 1 1 1 2 2 5 3 3 3 4 4 6 7 7 7 13 13 23 8 8 8 14 14 25 9 9 9 11 11 27 10 10 10 12 12 29 1 1 1 16 16 31 2 2 2 15 15 33 3 3 3 18 18 35 4 4 4 17 17 37 1 2 3 4 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 15 16 17 18 8 9 19 9 19 19 8 10 20 10 20 20 6 11 21 11 21 21 6 12 22 12 22 22 2 5 13 5 13 13 4 6 14 6 14 14 13 23 24 23 24 24 14 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 16 31 32 31 32 32 15 33 34 33 34 34 18 35 36 35 36 36 17 37 38 37 38 38 104.7368 107.754 104.7366 107.7535 90.4115 105.3805 117.4475 114.961 115.1072 111.7074 90.4117 114.9609 115.1068 105.3805 117.4472 111.7079 89.5883 106.2503 117.364 115.8297 113.322 112.5447 89.5885 115.8296 113.3222 106.2497 117.3641 112.5449 104.9949 111.1611 109.0927 113.7945 111.9252 105.8949 104.9951 111.161 109.0921 113.7945 111.9249 105.8956 104.8552 112.4286 109.5019 112.823 109.1925 107.9731 104.8562 109.5018 112.4282 109.1923 112.8225 107.9733 103.6162 110.8194 108.0065 114.1643 111.5278 108.5014 103.6152 108.0065 110.82 111.5278 114.1646 108.5015 103.8994 107.0857 110.6726 113.8088 111.5209 109.6247 104.9251 109.6779 107.582 112.3294 112.4445 109.6555 103.8997 110.6727 107.0854 111.5207 113.8089 109.6245 104.9253 107.5817 109.6779 112.4446 112.3293 109.6556 -DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 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 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 15 15 15 9 9 9 16 16 16 9 9 9 17 17 17 10 10 10 18 18 18 10 10 10 8 8 8 9 9 9 19 19 19 7 7 7 9 9 9 19 19 19 7 7 7 8 8 8 19 19 19 8 8 8 10 10 10 20 20 20 7 7 7 10 10 10 20 20 20 7 7 7 8 8 8 20 20 20 5 5 5 6 6 6 21 21 21 5 5 5 6 6 6 22 22 22 1 1 1 2 2 2 5 5 5 3 3 3 4 4 4 6 6 6 7 7 7 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 1 1 1 31 31 31 32 32 32 3 3 3 35 35 35 36 36 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 9 9 9 15 15 15 9 9 9 16 16 16 10 10 10 17 17 17 10 10 10 18 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 2 5 13 16 31 32 1 5 13 15 33 34 4 6 14 18 35 36 3 6 14 17 37 38 6 11 21 6 11 21 6 11 21 6 12 22 6 12 22 6 12 22 1 2 13 1 2 13 1 2 13 5 11 21 5 11 21 5 11 21 5 12 22 5 12 22 5 12 22 3 4 14 3 4 14 3 4 14 13 23 24 13 23 24 13 23 24 14 25 26 14 25 26 14 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 2 33 34 2 33 34 2 33 34 4 37 38 4 37 38 4 37 36.82 -86.6545 156.9375 -34.8633 -155.6022 84.9573 -23.7854 97.9867 -142.0045 2.2122 -118.6453 122.1422 -36.8211 86.6535 -156.9381 34.8617 -84.9589 155.6007 23.7887 -97.9834 142.0071 -2.2162 -122.1463 118.6413 -0.0003 116.8555 -116.2364 -116.0827 0.7731 127.6812 118.8078 -124.3363 2.5717 0.0003 107.9038 -119.8316 107.2121 -144.8844 -12.6198 -120.8241 -12.9206 119.3439 -96.519 145.1933 21.8353 165.6496 47.3618 -75.9962 32.0938 -86.1939 150.4481 0.0003 -107.9039 119.8319 -107.2116 144.8842 12.62 120.8244 12.9203 -119.3439 -0.0003 -116.8559 116.2362 116.082 -0.7736 -127.6815 -118.808 124.3363 -2.5715 -165.6493 -47.3614 75.9967 96.519 -145.1931 -21.8349 -32.0938 86.1941 -150.4478 -22.8011 -145.7314 94.2476 74.8291 -48.1012 -168.1222 -152.547 84.5226 -35.4984 -74.8285 168.1225 48.1016 22.8015 -94.2474 145.7317 152.5473 35.4983 -84.5226 83.5825 -39.2865 -158.0097 -160.6662 76.4648 -42.2585 -36.1372 -159.0063 82.2705 -83.5831 158.0097 39.2861 160.6659 42.2587 -76.4649 36.1367 -82.2705 159.0058 36.3027 156.9333 -79.6397 158.978 -80.3914 43.0356 -80.9578 39.6729 163.0998 -36.3026 79.6392 -156.9335 80.9581 -163.1 -39.6728 -158.9778 -43.0359 80.3913 20.0433 139.1356 -96.5942 136.1476 -104.7601 19.5102 -99.1996 19.8927 144.163 -20.0399 96.5974 -139.1322 99.2032 -144.1595 -19.8891 -136.1442 -19.5069 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 0 0 0 0 0 0 0 0 0 0 0 0 232.1473999999999 AuxInfo=1/0/N:11,12,13,14,15,16,17,18,7,8,5,6,9,10,1,2,3,4/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16,17,18)/rA:38OOOOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s5s6;s1s2s5;s3s4s6;s7;s8;s9s11;s10s12;s1;s2s15;s3;s4s17;s5;s6;s7;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.295780 0.000000 6.910750 6.073720 0.000000 6.073717 6.046722 2.295777 0.000000 2.448570 2.482067 4.506145 3.813446 0.000000 4.506142 3.813445 2.448574 2.482068 2.200728 0.000000 3.479459 3.560862 3.767944 2.833107 1.561429 1.551886 0.000000 3.767942 2.833105 3.479462 3.560863 1.551886 1.561429 2.202185 0.000000 1.443678 1.442804 5.683874 5.168281 1.533842 3.252740 2.476095 2.608667 0.000000 5.683871 5.168279 1.443678 1.442805 3.252740 1.533842 2.608667 2.476095 4.585059 0.000000 3.443430 3.557605 4.773570 4.048433 2.512327 2.621975 1.533895 3.291947 2.477941 3.890518 0.000000 4.773567 4.048432 3.443432 3.557605 2.621974 2.512327 3.291946 1.533894 3.890518 2.477940 4.640029 0.000000 2.430810 2.423748 5.787020 5.284512 2.504948 3.415556 2.483345 3.431763 1.534439 4.865806 1.538169 4.890620 0.000000 5.787019 5.284511 2.430807 2.423749 3.415558 2.504947 3.431764 2.483345 4.865807 1.534438 4.890620 1.538169 5.571210 0.000000 1.444958 2.368469 7.683661 7.065344 3.295333 5.367464 4.624009 4.276756 2.365087 6.493461 4.731601 5.062033 3.578442 6.321492 0.000000 2.369907 1.445294 7.180653 7.035022 3.299010 4.983684 4.656457 3.747158 2.362467 6.182969 4.787213 4.598533 3.580699 5.999730 1.535500 0.000000 7.683629 7.065311 1.444959 2.368470 5.367441 3.295305 4.276725 4.623992 6.493429 2.365084 5.061990 4.731602 6.321448 3.578454 8.630999 8.257607 0.000000 7.180632 7.035003 2.369905 1.445293 4.983670 3.298995 3.747138 4.656446 6.182950 2.362465 4.598507 4.787212 5.999705 3.580705 8.257618 8.160741 1.535501 0.000000 2.477691 3.150752 5.054429 4.020095 1.098729 3.003559 2.267515 2.256138 2.192148 3.675982 3.326214 2.740110 3.322922 3.504906 3.192497 3.550904 5.904410 5.338250 0.000000 5.054425 4.020091 2.477697 3.150754 3.003559 1.098729 2.256137 2.267515 3.675980 2.192149 2.740109 3.326215 3.504902 3.322922 5.904423 5.338259 3.192459 3.550886 3.951447 0.000000 4.022501 4.529896 3.919008 2.328387 2.261266 2.228946 1.103832 2.977631 3.318801 2.675233 2.202026 3.684554 3.331569 3.475597 5.225639 5.486039 4.195202 3.295779 2.507722 3.029558 0.000000 3.919007 2.328386 4.022506 4.529897 2.228946 2.261267 2.977632 1.103832 2.675233 3.318800 3.684556 2.202025 3.475596 3.331567 4.195225 3.295795 5.225617 5.486027 3.029558 2.507722 3.914058 0.000000 4.409213 4.083988 4.511352 4.185293 3.315371 2.710006 2.191554 3.679147 3.291394 3.948712 1.103236 5.045991 2.191441 5.160522 5.610612 5.444154 4.656400 4.424265 4.240743 2.395261 2.858673 3.924556 0.000000 3.777980 4.418298 5.452835 4.345962 3.224864 3.485566 2.177218 4.220408 3.180482 4.530258 1.104997 5.447130 2.183136 5.557016 5.185477 5.514128 5.521319 4.797961 3.790087 3.683683 2.341615 4.722720 1.765261 0.000000 5.452830 4.345959 3.777987 4.418300 3.485563 3.224866 4.220408 2.177217 4.530256 3.180484 5.447131 1.104996 5.557014 2.183136 5.521357 4.797984 5.185485 5.514131 3.683681 3.790090 4.722719 2.341613 5.738066 6.344653 0.000000 4.511349 4.185294 4.409212 4.083984 2.710004 3.315369 3.679143 2.191554 3.948712 3.291391 5.045989 1.103235 5.160521 2.191440 4.656452 4.424296 5.610613 5.444150 2.395260 4.240742 3.924550 2.858673 5.641667 5.738061 1.765260 0.000000 2.414544 3.081398 6.793473 6.073587 3.297544 4.432815 3.294268 4.435612 2.174898 5.820932 2.202550 5.832303 1.105604 6.511443 3.614747 3.949104 7.230651 6.767958 3.889722 4.558406 3.929363 4.508002 2.890068 2.335310 6.540311 5.971914 0.000000 3.186795 2.398300 5.959495 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1.105345 5.116539 2.225405 4.739225 4.544197 5.500337 5.765975 2.591006 4.327675 4.211288 2.760663 5.908644 5.809792 1.788585 0.000000 2.568869 2.904996 6.667552 6.299013 3.418913 4.256089 3.432700 4.249169 2.186361 5.760793 2.238675 5.756539 1.101218 6.308869 3.812298 3.856264 6.932767 6.993397 4.222802 4.182457 4.265287 4.128726 2.758114 2.464503 6.384497 6.098179 0.000000 3.369106 2.601237 5.219526 5.374863 2.866351 3.020970 2.879257 3.014584 2.153450 4.568211 2.209460 4.561430 1.105636 5.227908 4.378776 4.005634 5.564371 5.939062 3.919639 2.738686 3.941753 2.690836 2.499701 3.095460 4.979220 5.107388 1.791043 0.000000 5.219531 5.374871 3.369093 2.601227 3.020981 2.866365 3.014608 2.879273 4.568217 2.153448 4.561451 2.209461 5.227908 1.105637 5.564393 5.939127 4.378766 4.005632 2.738694 3.919657 2.690860 3.941770 5.107412 4.979241 3.095464 2.499695 6.245734 5.454903 0.000000 6.667620 6.299083 2.568878 2.905028 4.256161 3.418983 4.249249 3.432774 5.760863 2.186412 5.756615 2.238726 6.308930 1.101279 6.932849 6.993526 3.812310 3.856308 4.182525 4.222869 4.128799 4.265358 6.098253 6.384571 2.464536 2.758150 7.394524 6.245791 1.791094 0.000000 2.083890 3.289332 8.601165 8.035180 4.149315 6.312994 5.256707 5.428942 3.256993 7.390957 5.154159 6.233108 4.399261 6.994886 1.100770 2.238386 9.415545 9.275527 3.838600 6.917921 5.667630 5.512219 6.209623 4.897654 7.079282 5.788190 4.293121 5.174044 6.535568 7.969659 0.000000 2.135523 3.013623 7.284196 6.752723 3.013112 5.223909 4.317617 4.214492 2.807279 6.053990 4.746180 4.710426 4.264179 5.421809 1.108612 2.215971 8.242121 8.089059 2.363933 6.025086 4.629417 4.513587 5.843808 4.672779 5.618339 4.148472 4.605303 4.950470 4.926921 6.327293 1.805665 0.000000 3.276693 2.127621 7.389367 7.607489 3.663854 5.537477 5.197904 4.135814 3.129893 6.515737 5.542033 4.660432 4.504352 5.916881 2.223786 1.105541 8.481498 8.765878 3.513714 6.104349 5.893550 3.845703 6.501031 5.859566 5.175470 4.100719 4.840396 4.710057 5.858027 6.747847 2.904595 2.407677 0.000000 2.976755 2.099916 8.290921 8.381645 4.307254 6.147844 5.595094 5.007895 3.133118 7.395648 5.427419 5.936145 4.131375 7.105731 2.224376 1.104434 9.175734 9.439479 4.420284 6.506250 6.377637 4.594565 6.327529 5.618346 6.466461 5.594874 4.046752 4.412304 7.020947 8.052818 2.444995 3.080787 1.806487 0.000000 7.284206 6.752728 2.135519 3.013655 5.223904 3.013106 4.214493 4.317597 6.053993 2.807285 4.710425 4.746146 5.421802 4.264175 8.242137 8.089092 1.108609 2.215970 6.025080 2.363926 4.513590 4.629393 4.148477 5.618335 4.672730 5.843776 6.327236 4.926912 4.950477 4.605326 9.233074 8.234526 8.350436 8.848527 0.000000 8.601154 8.035186 2.083883 3.289316 6.312975 4.149298 5.428920 5.256692 7.390949 3.256977 6.233084 5.154126 6.994867 4.399235 9.415548 9.275568 1.100768 2.238388 6.917897 3.838593 5.512187 5.667622 5.788171 7.079248 4.897619 6.209590 7.969587 6.535559 5.174019 4.293101 10.450474 9.233057 9.369775 10.124837 1.805660 0.000000 8.290879 8.381631 2.976787 2.099908 6.147821 4.307230 5.007848 5.595091 7.395612 3.133129 5.936066 5.427438 7.105663 4.131413 9.175725 9.439509 2.224378 1.104431 6.506236 4.420248 4.594511 6.377636 5.594785 6.466369 5.618375 6.327554 8.052689 7.020889 4.412334 4.046830 10.124813 8.848521 9.604364 10.381124 3.080771 2.444990 0.000000 7.389249 7.607381 3.276678 2.127616 5.537372 3.663753 4.135696 5.197809 6.515618 3.129849 4.660285 5.541962 5.916737 4.504323 8.481402 8.765802 2.223786 1.105539 6.104254 3.513604 3.845597 5.893452 4.100571 5.175321 5.859501 6.500962 6.747651 5.857891 4.710031 4.840428 9.369669 8.350348 9.123838 9.604247 2.407664 2.904614 1.806484 0.000000 1.0136701 0.2535899 0.2321415 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= 216 216 216 216 216 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 11026 NPrTT= 55716 LenC2= 10147 LenP2D= 33518. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 8.17D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 214 214 216 216 216 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -844.917316205083 -845.003219679298 -0.085903474214 -845.211143513800 -0.207923834502 -845.213147866677 -0.002004352877 -845.217736419745 -0.004588553069 -845.217824538594 -0.000088118849 -845.217834851589 -0.000010312994 -845.217970475011 -0.000135623422 -845.217971761738 -0.000001286727 -845.217971643870 0.000000117868 -845.217971895340 -0.000000251470 -845.217971899500 -0.000000004160 -845.217971899845 -0.000000000345 -845.217971899878 -0.000000000033 -845.217971899888 -0.000000000010 -845.217971900 15 8.422104108973e+02 -4.920215353944e+03 1.760584321753e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 402653184 MDV= 106986514 LenX= 106986514 LenY= 106937673 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.40091065e-05 -1.24520256e-05 2.28185524e-05 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 8 8 8 8 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 1 1 1 1 -0.003641765 -0.021924380 -0.009216904 0.003029551 -0.001226190 0.021605052 0.003642828 0.021925016 0.009216283 -0.003029849 0.001226559 -0.021605190 0.003278830 -0.003628136 0.000430789 -0.003278893 0.003627649 -0.000430046 0.003894701 -0.004812832 -0.008055753 -0.003894645 0.004812751 0.008055389 0.002652287 -0.004582706 -0.000328417 -0.002651509 0.004582709 0.000328526 0.003129938 -0.013832458 0.000603584 -0.003129660 0.013832080 -0.000603648 -0.000231569 -0.007014999 0.008370302 0.000231544 0.007014907 -0.008371040 -0.008889429 -0.001011922 -0.011603267 -0.003008221 0.012233134 0.007420634 0.008888536 0.001012111 0.011602936 0.003008849 -0.012233654 -0.007420702 -0.002647814 0.001566280 -0.001748601 0.002647802 -0.001566148 0.001748271 0.000845145 0.000756481 0.002285123 -0.000845218 -0.000756446 -0.002284890 0.002240286 -0.000210075 0.001151515 -0.000245939 -0.000378641 -0.000612318 0.000245995 0.000379019 0.000612514 -0.002240520 0.000210098 -0.001151809 0.000175472 0.003338177 -0.001206251 0.000198013 0.002542638 -0.002196157 -0.000198072 -0.002542553 0.002196753 -0.000175290 -0.003338092 0.001206385 -0.004036710 0.005685385 -0.000372797 -0.004905083 0.007194963 -0.000668293 -0.005412651 0.004936370 -0.004216981 -0.004551630 0.003792264 -0.003405553 0.004904520 -0.007195362 0.000668931 0.004036272 -0.005685458 0.000373038 0.004551465 -0.003792177 0.003405549 0.005412434 -0.004936363 0.004217042 0.021925016 0.006288707 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -845.246895879924 -845.246896354594 -0.000000474669 -845.246867690872 0.000028663722 -845.246868150602 -0.000000459730 -845.246868109689 0.000000040913 -845.246868171035 -0.000000061347 -845.246868172374 -0.000000001338 -845.246868172430 -0.000000000056 -845.246868172464 -0.000000000034 -845.246868172 9 8.412216343807e+02 -4.899983959419e+03 1.750918791212e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 402653184 MDV= 106986514 LenX= 106986514 LenY= 106937673 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 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 -18.769170 -18.769170 -18.762979 -18.762978 -9.991896 -9.991893 -9.951928 -9.951927 -9.949202 -9.949201 -9.893473 -9.893468 -9.892219 -9.892218 -9.888234 -9.888228 -9.887871 -9.887870 -0.979728 -0.979459 -0.891985 -0.891957 -0.794785 -0.740888 -0.696131 -0.680855 -0.658457 -0.626970 -0.594499 -0.591200 -0.566974 -0.566177 -0.518703 -0.516736 -0.487996 -0.469058 -0.459278 -0.440474 -0.440360 -0.432100 -0.425899 -0.421120 -0.409050 -0.406727 -0.398227 -0.376261 -0.374947 -0.354239 -0.354172 -0.344755 -0.330028 -0.321868 -0.320393 -0.311645 -0.308530 -0.302013 -0.299171 -0.284616 -0.283805 -0.280101 -0.277984 -0.268889 -0.258608 -0.242656 -0.214906 -0.211967 -0.202457 -0.199596 0.031846 0.035116 0.045342 0.070484 0.071034 0.076589 0.088160 0.093343 0.107769 0.108802 0.114983 0.118783 0.120011 0.126688 0.127600 0.135924 0.135972 0.152943 0.154105 0.154322 0.156000 0.156683 0.166762 0.171948 0.175078 0.181422 0.196329 0.198186 0.205973 0.212867 0.214533 0.219384 0.220420 0.228571 0.234958 0.240380 0.242929 0.245412 0.253818 0.257973 0.258893 0.274343 0.290252 0.292812 0.298350 0.303549 0.306075 0.314215 0.318300 0.320898 0.329634 0.331915 0.347234 0.350284 0.365771 0.367168 0.377680 0.379142 0.390502 0.400725 0.400930 0.418965 0.421164 0.421773 0.428996 0.464237 0.464733 0.472016 0.475061 0.481290 0.492783 0.503349 0.530950 0.535940 0.542615 0.571795 0.601015 0.612061 0.617823 0.630513 0.651297 0.684764 0.686880 0.735672 0.772390 0.786079 0.829791 0.850140 0.855815 0.868232 0.880071 0.881578 0.905895 0.916323 0.931612 0.939981 0.941836 0.952647 0.964143 0.970470 1.011411 1.015590 1.023233 1.027553 1.050469 1.052100 1.076145 1.080927 1.092634 1.096135 1.109274 1.124206 1.151489 1.158568 1.164787 1.172151 1.181083 1.200691 1.210978 1.244788 1.287444 1.299385 1.337610 1.356612 1.362512 1.366960 1.440199 1.454526 1.491158 1.617881 1.768835 1.775307 1.801971 1.827370 22.415785 22.470933 22.506345 22.529538 22.568360 22.578950 22.581901 22.639964 22.660486 22.663758 22.679067 22.687144 22.709944 22.755085 41.565405 41.569275 41.586885 41.600148 29.116873 29.116873 29.116796 29.116888 15.960101 15.960328 15.958317 15.958319 15.958860 15.958874 15.957684 15.957791 15.955328 15.955961 15.955767 15.955978 15.957288 15.957398 2.252816 2.258299 2.773753 2.774268 1.331899 1.425998 1.567216 1.543798 1.505337 1.633935 1.394709 1.688220 1.638217 1.644491 1.493870 1.566414 1.572325 1.406125 1.129086 1.129744 1.290803 1.188881 1.372431 1.335860 1.174898 1.491984 1.364759 1.214881 1.209457 1.311580 1.329604 1.324924 1.447186 1.507913 1.495675 1.320771 1.500646 1.332742 1.695426 1.708248 1.605086 1.704748 2.262950 1.830284 1.465945 1.545748 2.287955 2.261339 2.263194 2.158961 1.871493 1.933314 1.905855 1.392300 2.122428 1.311740 1.265170 1.124524 1.170741 1.199534 1.469118 1.365693 1.239365 1.341680 1.367950 1.624242 1.460126 1.926817 1.442782 1.318895 1.846392 1.553426 2.242683 1.500270 1.411295 1.651158 1.550216 1.434051 1.242008 1.422404 1.507366 1.261086 1.551278 1.593254 1.423482 1.622630 1.194175 1.377671 1.785711 1.798882 1.518247 1.721142 1.666600 1.458833 1.402291 1.731243 1.427147 2.161216 1.997200 1.752355 2.271458 1.639801 2.215622 1.184194 1.852041 1.487437 1.866715 2.281878 1.866862 2.005479 2.093573 2.062835 2.499231 2.535939 2.385711 2.372519 2.264669 2.047214 1.951368 1.769264 1.759925 2.207969 2.023429 2.504032 1.911377 1.966764 1.772638 1.971075 2.045352 1.968451 2.137519 2.082499 1.964924 1.904359 2.474474 2.514878 2.466384 2.722150 2.811041 2.888067 2.888293 2.886059 2.899142 2.907785 2.932416 2.910578 2.863960 2.762950 2.801504 3.066716 2.730775 2.737640 2.895806 2.827600 2.869655 2.920951 2.997643 2.691967 2.772544 2.725747 2.967965 2.976541 2.775247 2.737993 2.764129 2.829310 2.718952 2.758307 2.896742 3.096904 2.956038 2.940790 3.041921 3.028321 2.959787 3.215132 2.864165 2.917140 3.133302 3.259789 5.348509 5.271050 5.371443 5.406413 57.420320 57.406946 57.413322 57.417228 57.406130 57.378996 57.389085 57.399177 57.404264 57.420724 57.376803 57.381321 57.390977 57.375221 105.846391 105.843281 105.841717 105.837928 8.412216343807D+02 PT51505.700S 2018-03-26T13:28:30.000+02:00 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 O O O O 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 H H H H -0.280641 -0.276581 -0.280640 -0.276580 -0.273044 -0.273041 -0.145769 -0.145771 0.305457 0.305457 -0.509379 -0.509379 -0.530907 -0.530909 -0.334748 -0.326280 -0.334750 -0.326280 0.273840 0.273838 0.292752 0.292752 0.213657 0.220523 0.220523 0.213657 0.250440 0.239226 0.239227 0.250441 0.227002 0.213186 0.213242 0.228024 0.213185 0.227004 0.228024 0.213242 0.00000 -9.99189 -9.95193 -9.95193 -9.94920 -9.94920 -9.89347 -9.89347 -9.89222 -9.89222 -9.88823 -9.88823 -9.88787 -9.88787 -0.97973 -0.97946 -0.89198 -0.89196 -0.79479 -0.74089 -0.69613 -0.68085 -0.65846 -0.62697 -0.59450 -0.59120 -0.56697 -0.56618 -0.51870 -0.51674 -0.48800 -0.46906 -0.45928 -0.44047 -0.44036 -0.43210 -0.42590 -0.42112 -0.40905 -0.40673 -0.39823 -0.37626 -0.37495 -0.35424 -0.35417 -0.34476 -0.33003 -0.32187 -0.32039 -0.31164 -0.30853 -0.30201 -0.29917 -0.28462 -0.28380 -0.28010 -0.27798 -0.26889 -0.25861 -0.24266 -0.21491 -0.21197 -0.20246 -0.19960 0.03185 0.03512 0.04534 0.07048 0.07103 0.07659 0.08816 0.09334 0.10777 0.10880 0.11498 0.11878 0.12001 0.12669 0.12760 0.13592 0.13597 0.15294 0.15411 0.15432 0.15600 0.15668 0.16676 0.17195 0.17508 0.18142 0.19633 0.19819 0.20597 0.21287 0.21453 0.21938 0.22042 0.22857 0.23496 0.24038 0.24293 0.24541 0.25382 0.25797 0.25889 0.27434 0.29025 0.29281 0.29835 0.30355 0.30608 0.31421 0.31830 0.32090 0.32963 0.33191 0.34723 0.35028 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6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13245 0.85924 0.94890 0.93517 1.08286 1.09591 1.21621 0.27872 0.33602 0.38544 1.13242 0.85927 0.94620 0.93188 1.07899 1.16719 1.15353 0.27583 0.35296 0.38198 1.13245 0.85924 0.94890 0.93517 1.08286 1.09591 1.21622 0.27872 0.33601 0.38544 1.13242 0.85927 0.94620 0.93188 1.07900 1.16718 1.15352 0.27584 0.35295 0.38198 1.17435 0.81396 0.72588 0.58071 0.85341 0.86876 0.89230 0.02240 0.11832 0.16318 1.17435 0.81396 0.72588 0.58071 0.85341 0.86876 0.89230 0.02240 0.11832 0.16318 1.17436 0.81405 0.72437 0.58658 0.85212 0.84665 0.90180 0.06778 0.02774 0.14768 1.17436 0.81405 0.72437 0.58658 0.85212 0.84665 0.90180 0.06778 0.02774 0.14768 1.17469 0.81364 0.76484 0.48435 0.81595 0.81153 0.78865 -0.02582 0.05783 0.04405 1.17469 0.81364 0.76484 0.48435 0.81595 0.81154 0.78865 -0.02582 0.05783 0.04405 1.17430 0.81420 0.72374 0.64956 0.88443 0.88922 0.88569 0.17036 0.14133 0.15374 1.17430 0.81420 0.72374 0.64956 0.88443 0.88922 0.88569 0.17036 0.14133 0.15374 1.17426 0.81414 0.72559 0.64714 0.90385 0.87602 0.89607 0.16947 0.16173 0.14167 1.17426 0.81414 0.72558 0.64716 0.90384 0.87601 0.89607 0.16947 0.16172 0.14166 1.17442 0.81415 0.74825 0.60829 0.89409 0.77824 0.91526 0.18934 0.10140 0.12422 1.17443 0.81418 0.74783 0.60289 0.80822 0.92910 0.84444 0.11801 0.15550 0.10433 1.17442 0.81415 0.74825 0.60829 0.89409 0.77824 0.91526 0.18934 0.10140 0.12422 1.17443 0.81418 0.74783 0.60289 0.80823 0.92909 0.84444 0.11801 0.15550 0.10433 0.51739 0.25119 0.51738 0.25119 0.51675 0.20867 0.51675 0.20868 0.51427 0.27446 0.51288 0.26362 0.51288 0.26362 0.51427 0.27446 0.51161 0.24095 0.51096 0.26647 0.51096 0.26647 0.51159 0.24099 0.51499 0.24960 0.51585 0.27997 0.51499 0.27492 0.51616 0.26393 0.51585 0.27997 0.51499 0.24960 0.51616 0.26393 0.51499 0.27492 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 O O O O 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 H H H H -0.270928 -0.280244 -0.270923 -0.280240 -0.213263 -0.213258 -0.143130 -0.143134 0.270276 0.270279 -0.486569 -0.486567 -0.509937 -0.509924 -0.347649 -0.298940 -0.347653 -0.298945 0.231427 0.231425 0.274572 0.274571 0.211274 0.223503 0.223503 0.211274 0.247442 0.222573 0.222573 0.247421 0.235417 0.204177 0.210093 0.219908 0.204178 0.235417 0.219911 0.210092 0.00000 -3.55652316e-05 -3.10697279e-05 2.57044232e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0001 -0.0001 0.0001 0.0001 -91.5721 -106.4466 -109.6593 -12.3759 8.2887 -6.8442 10.9873 -3.8873 -7.1000 -12.3759 8.2887 -6.8442 -0.0162 -0.0263 0.0305 -0.0067 -0.0087 0.0095 -0.0068 -0.0076 0.0087 0.0017 -3984.6874 -1029.7006 -561.2460 -190.1945 167.3167 3.4233 48.5614 110.2078 40.7498 -960.9004 -894.1967 -267.4505 -24.5460 16.5317 15.6489 0 -845.2468682 6.885E-9 3.065E-4 8.1687605,-2.8901164,-5.2786442,-9.2011429,6.1624224,-5.0884898 C01 [X(C14H20O4)] -0.0000356 -0.0000311 0.0000257 @ -0.000665211 0.000452625 0.000184714 0.000228338 0.000048164 -0.000720188 0.000666371 -0.000453098 -0.000183718 -0.000227865 -0.000047625 0.000720425 -0.000442077 0.000197266 -0.000150413 0.000442966 -0.000199572 0.000151410 -0.000015510 0.000145338 0.000229767 0.000016692 -0.000142784 -0.000230844 0.001081831 -0.000186427 0.001008016 -0.001081223 0.000186542 -0.001008924 0.000006945 0.000330696 -0.000309751 -0.000008300 -0.000324375 0.000311172 -0.000130203 0.000551354 -0.000505724 0.000152349 -0.000532185 0.000497179 -0.000087490 0.000026069 -0.000319804 -0.000421367 -0.000210594 0.000199538 0.000088650 -0.000026500 0.000319206 0.000421679 0.000211026 -0.000198975 0.000195231 -0.000059284 0.000099839 -0.000194666 0.000060469 -0.000101961 -0.000060297 -0.000043850 -0.000005168 0.000061154 0.000043612 0.000002805 0.000055710 -0.000056131 -0.000014069 0.000195985 -0.000158099 0.000151902 -0.000197924 0.000156158 -0.000154229 -0.000055586 0.000056986 0.000014774 -0.000046356 -0.000153369 0.000080525 -0.000138369 -0.000319045 0.000123793 0.000139148 0.000320166 -0.000123868 0.000017294 0.000129048 -0.000069007 0.000086069 -0.000021209 -0.000023258 0.000061608 0.000020850 0.000072976 0.000100407 -0.000196251 0.000058736 0.000134950 -0.000053933 0.000026741 -0.000062570 -0.000021763 -0.000071403 -0.000084702 0.000021221 0.000023424 -0.000133605 0.000053905 -0.000027635 -0.000100057 0.000194597 -0.000058001 232.1473999999999 AuxInfo=1/0/N:11,12,13,14,15,16,17,18,7,8,5,6,9,10,1,2,3,4/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16,17,18)/rA:38OOOOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s5s6;s1s2s5;s3s4s6;s7;s8;s9s11;s10s12;s1;s2s15;s3;s4s17;s5;s6;s7;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000276375 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H20O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.1473999999999 0 1 AuxInfo=1/0/N:11,12,13,14,15,16,17,18,7,8,5,6,9,10,1,2,3,4/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16,17,18)/rA:38OOOOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s5s6;s1s2s5;s3s4s6;s7;s8;s9s11;s10s12;s1;s2s15;s3;s4s17;s5;s6;s7;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32751.inp" -scrdir="/scratch/" chk=000276375-Freq.chk nprocshared=4 mem=3GB #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 000276375 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 16 16 16 16 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 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 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 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 1 1 1 1 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 (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| 0.001500 0.000352 0.114905 0.027868 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.637365e-04 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1462.5966837983 220 512 220 68 68 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 38 38 38 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 0 232.1473999999999 AuxInfo=1/0/N:11,12,13,14,15,16,17,18,7,8,5,6,9,10,1,2,3,4/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16,17,18)/rA:38OOOOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s5s6;s1s2s5;s3s4s6;s7;s8;s9s11;s10s12;s1;s2s15;s3;s4s17;s5;s6;s7;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.344736 0.000000 6.887137 6.244696 0.000000 6.244685 6.446334 2.344732 0.000000 2.497113 2.538566 4.465988 4.098483 0.000000 4.465995 4.098495 2.497110 2.538566 2.220052 0.000000 3.310348 3.759387 3.906135 3.024005 1.580897 1.570051 0.000000 3.906140 3.024011 3.310343 3.759379 1.570051 1.580891 2.236055 0.000000 1.476081 1.479494 5.671460 5.405240 1.550578 3.269246 2.490751 2.631363 0.000000 5.671460 5.405248 1.476076 1.479490 3.269242 1.550582 2.631364 2.490749 4.610410 0.000000 3.071438 3.752288 5.009303 4.184313 2.505894 2.644865 1.551597 3.301967 2.426434 3.943460 0.000000 5.009308 4.184319 3.071413 3.752267 2.644865 2.505882 3.301967 1.551599 3.943459 2.426415 4.649832 0.000000 2.455086 2.500319 5.600387 5.310503 2.464563 3.172640 2.458084 3.183263 1.537510 4.683955 1.549760 4.699373 0.000000 5.600397 5.310518 2.455070 2.500308 3.172652 2.464576 3.183281 2.458102 4.683965 1.537507 4.699389 1.549761 5.229813 0.000000 1.475340 2.409361 7.536431 7.087356 3.114398 5.293676 4.349317 4.340691 2.337387 6.357883 4.427602 5.144423 3.674811 5.952264 0.000000 2.386541 1.483296 7.379775 7.417390 3.332523 5.272471 4.729705 4.070654 2.393205 6.429683 4.802958 4.917572 3.672212 6.052333 1.554668 0.000000 7.536419 7.087352 1.475338 2.409366 5.293656 3.114378 4.340670 4.349295 6.357869 2.337378 5.144398 4.427570 5.952237 3.674798 8.397381 8.323534 0.000000 7.379722 7.417353 2.386547 1.483295 5.272425 3.332479 4.070596 4.729668 6.429632 2.393192 4.917497 4.802932 6.052260 3.672210 8.323503 8.536973 1.554672 0.000000 2.600856 3.038866 4.993783 4.419150 1.104588 3.038136 2.308496 2.270884 2.211647 3.704400 3.346459 2.756413 3.397866 3.180572 2.839271 3.358768 5.931487 5.757138 0.000000 4.993795 4.419167 2.600865 3.038876 3.038138 1.104592 2.270882 2.308491 3.704408 2.211660 2.756407 3.346450 3.180562 3.397881 5.931508 5.757179 2.839256 3.358721 3.996519 0.000000 3.836922 4.683291 4.110287 2.597025 2.305450 2.247080 1.101982 3.030801 3.350387 2.702403 2.221020 3.711830 3.407227 3.156963 4.836279 5.468970 4.446184 3.798744 2.596929 3.023606 0.000000 4.110300 2.597038 3.836924 4.683290 2.247085 2.305449 3.030803 1.101987 2.702408 3.350392 3.711831 2.221028 3.156949 3.407247 4.446208 3.798802 4.836260 5.468936 3.023613 2.596925 3.974962 0.000000 4.132796 4.591611 4.908409 4.141363 3.427268 2.859062 2.222146 3.875317 3.404526 4.061191 1.105345 5.200453 2.225411 5.116557 5.500369 5.765999 4.739204 4.544121 4.327685 2.591002 2.760662 4.211287 0.000000 2.916006 4.251213 5.891510 4.711841 3.034631 3.570993 2.185391 4.149778 2.830173 4.702629 1.105836 5.392980 2.179775 5.331112 4.351751 5.042065 5.984720 5.523932 3.604735 3.806391 2.426089 4.637982 1.788577 0.000000 5.891522 4.711855 2.915977 4.251195 3.570998 3.034618 4.149779 2.185396 4.702635 2.830157 5.392979 1.105842 5.331099 2.179777 5.984751 5.524015 4.351714 5.042044 3.806402 3.604722 4.637981 2.426097 5.809787 6.244460 0.000000 4.908408 4.141359 4.132770 4.591588 2.859059 3.427256 3.875318 2.222144 4.061185 3.404507 5.200455 1.105345 5.116540 2.225406 4.739225 4.544196 5.500338 5.765976 2.591006 4.327676 4.211289 2.760664 5.908645 5.809793 1.788585 0.000000 2.568868 2.904996 6.667552 6.299013 3.418912 4.256089 3.432700 4.249169 2.186361 5.760793 2.238674 5.756539 1.101218 6.308869 3.812298 3.856263 6.932767 6.993397 4.222801 4.182457 4.265286 4.128725 2.758114 2.464502 6.384497 6.098178 0.000000 3.369106 2.601237 5.219526 5.374863 2.866351 3.020970 2.879257 3.014585 2.153451 4.568211 2.209460 4.561430 1.105636 5.227908 4.378776 4.005634 5.564371 5.939062 3.919639 2.738686 3.941753 2.690836 2.499700 3.095460 4.979221 5.107388 1.791044 0.000000 5.219531 5.374871 3.369094 2.601227 3.020982 2.866365 3.014608 2.879273 4.568218 2.153449 4.561451 2.209461 5.227909 1.105637 5.564393 5.939127 4.378767 4.005633 2.738695 3.919658 2.690861 3.941771 5.107413 4.979241 3.095464 2.499696 6.245734 5.454904 0.000000 6.667621 6.299084 2.568878 2.905028 4.256162 3.418983 4.249249 3.432775 5.760864 2.186412 5.756615 2.238727 6.308930 1.101280 6.932849 6.993526 3.812311 3.856309 4.182525 4.222869 4.128800 4.265358 6.098253 6.384571 2.464536 2.758151 7.394524 6.245792 1.791095 0.000000 2.083890 3.289331 8.601165 8.035180 4.149314 6.312994 5.256707 5.428942 3.256993 7.390957 5.154158 6.233108 4.399261 6.994885 1.100770 2.238386 9.415545 9.275527 3.838600 6.917920 5.667629 5.512219 6.209622 4.897654 7.079282 5.788190 4.293120 5.174044 6.535568 7.969659 0.000000 2.135523 3.013623 7.284196 6.752723 3.013112 5.223909 4.317617 4.214492 2.807279 6.053991 4.746180 4.710426 4.264180 5.421809 1.108613 2.215972 8.242122 8.089059 2.363933 6.025087 4.629417 4.513588 5.843808 4.672779 5.618339 4.148472 4.605302 4.950471 4.926921 6.327294 1.805665 0.000000 3.276693 2.127620 7.389367 7.607489 3.663853 5.537478 5.197904 4.135815 3.129892 6.515738 5.542033 4.660432 4.504353 5.916881 2.223785 1.105541 8.481498 8.765879 3.513713 6.104349 5.893550 3.845704 6.501031 5.859566 5.175470 4.100719 4.840395 4.710058 5.858028 6.747848 2.904594 2.407677 0.000000 2.976754 2.099916 8.290922 8.381645 4.307254 6.147844 5.595094 5.007895 3.133117 7.395648 5.427419 5.936145 4.131375 7.105731 2.224376 1.104434 9.175735 9.439479 4.420283 6.506250 6.377637 4.594565 6.327529 5.618346 6.466461 5.594874 4.046751 4.412304 7.020947 8.052819 2.444994 3.080787 1.806487 0.000000 7.284206 6.752728 2.135519 3.013654 5.223904 3.013106 4.214493 4.317597 6.053993 2.807285 4.710425 4.746146 5.421801 4.264175 8.242136 8.089091 1.108608 2.215969 6.025080 2.363926 4.513590 4.629393 4.148477 5.618334 4.672731 5.843776 6.327236 4.926912 4.950477 4.605326 9.233074 8.234526 8.350436 8.848527 0.000000 8.601155 8.035187 2.083883 3.289315 6.312976 4.149298 5.428919 5.256691 7.390950 3.256977 6.233085 5.154127 6.994867 4.399236 9.415548 9.275568 1.100768 2.238388 6.917897 3.838593 5.512188 5.667622 5.788171 7.079248 4.897620 6.209590 7.969587 6.535559 5.174019 4.293102 10.450474 9.233057 9.369775 10.124838 1.805660 0.000000 8.290880 8.381631 2.976787 2.099909 6.147822 4.307230 5.007848 5.595091 7.395613 3.133129 5.936067 5.427439 7.105663 4.131413 9.175725 9.439510 2.224378 1.104432 6.506236 4.420249 4.594512 6.377636 5.594786 6.466369 5.618376 6.327555 8.052689 7.020890 4.412334 4.046830 10.124813 8.848521 9.604365 10.381124 3.080771 2.444991 0.000000 7.389249 7.607381 3.276677 2.127616 5.537372 3.663753 4.135695 5.197809 6.515619 3.129849 4.660285 5.541962 5.916736 4.504323 8.481402 8.765802 2.223785 1.105538 6.104254 3.513603 3.845597 5.893451 4.100571 5.175320 5.859501 6.500963 6.747651 5.857890 4.710031 4.840428 9.369669 8.350348 9.123838 9.604247 2.407664 2.904614 1.806484 0.000000 C14H20O4 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 0 232.1473999999999 AuxInfo=1/0/N:11,12,13,14,15,16,17,18,7,8,5,6,9,10,1,2,3,4/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16,17,18)/rA:38OOOOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s5s6;s1s2s5;s3s4s6;s7;s8;s9s11;s10s12;s1;s2s15;s3;s4s17;s5;s6;s7;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0136702 0.2535899 0.2321414 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= 11026 NPrTT= 55716 LenC2= 10147 LenP2D= 33518. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 8.17D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 217 217 217 217 217 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -844.965778592528 -845.041784217358 -0.076005624830 -845.236945660147 -0.195161442789 -845.240530876867 -0.003585216720 -845.246210687634 -0.005679810767 -845.246372982271 -0.000162294637 -845.246383125174 -0.000010142903 -845.246696852970 -0.000313727795 -845.246697469515 -0.000000616546 -845.246697472447 -0.000000002931 -845.246697681329 -0.000000208883 -845.246697687042 -0.000000005713 -845.246697687442 -0.000000000400 -845.246697687490 -0.000000000049 -845.246697687515 -0.000000000025 -845.246697688 15 8.412223855962e+02 -4.899984268317e+03 1.750918501235e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063859. IVT= 166834 IEndB= 166834 NGot= 402653184 MDV= 106986146 LenX= 106986146 LenY= 106937305 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300908161. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 1.39D+02 1.93D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 1.85D+01 5.55D-01. 114 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 6.60D-02 2.69D-02. 114 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 2.29D-05 3.60D-04. 63 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 1.33D-09 2.44D-06. 3 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 1.49D-13 3.28D-08. 2 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 2.30D-16 1.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 524 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.738 10.601 143.263 -4.427 -1.458 123.263 248.422 15.714 235.933 -11.656 4.351 224.868 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3045.100S 2018-04-25T20:16:24.000+02:00 -18.76920 -18.76920 -18.76300 -18.76300 -9.99189 -9.99189 -9.95194 -9.95194 -9.94921 -9.94921 -9.89345 -9.89344 -9.89220 -9.89220 -9.88822 -9.88821 -9.88785 -9.88785 -0.97975 -0.97948 -0.89200 -0.89197 -0.79476 -0.74087 -0.69614 -0.68085 -0.65846 -0.62697 -0.59450 -0.59120 -0.56698 -0.56619 -0.51870 -0.51674 -0.48800 -0.46906 -0.45926 -0.44048 -0.44036 -0.43211 -0.42590 -0.42112 -0.40905 -0.40673 -0.39823 -0.37626 -0.37494 -0.35425 -0.35418 -0.34476 -0.33003 -0.32187 -0.32040 -0.31164 -0.30853 -0.30201 -0.29918 -0.28463 -0.28380 -0.28010 -0.27799 -0.26889 -0.25861 -0.24265 -0.21492 -0.21198 -0.20247 -0.19961 0.03183 0.03510 0.04533 0.07053 0.07104 0.07659 0.08817 0.09334 0.10776 0.10881 0.11498 0.11879 0.12002 0.12670 0.12762 0.13593 0.13599 0.15294 0.15410 0.15433 0.15600 0.15669 0.16675 0.17195 0.17508 0.18141 0.19633 0.19819 0.20597 0.21285 0.21453 0.21939 0.22043 0.22857 0.23496 0.24038 0.24291 0.24541 0.25379 0.25796 0.25888 0.27433 0.29021 0.29280 0.29835 0.30355 0.30608 0.31420 0.31828 0.32089 0.32963 0.33192 0.34725 0.35027 0.36569 0.36718 0.37768 0.37913 0.39057 0.40070 0.40093 0.41897 0.42121 0.42179 0.42898 0.46423 0.46470 0.47198 0.47509 0.48136 0.49278 0.50333 0.53095 0.53595 0.54269 0.57184 0.60109 0.61205 0.61784 0.63051 0.65133 0.68482 0.68690 0.73564 0.77231 0.78599 0.82990 0.85015 0.85582 0.86822 0.88009 0.88159 0.90591 0.91634 0.93165 0.94001 0.94186 0.95268 0.96416 0.97053 1.01144 1.01556 1.02325 1.02756 1.05047 1.05210 1.07615 1.08090 1.09263 1.09614 1.10927 1.12421 1.15152 1.15856 1.16479 1.17215 1.18108 1.20069 1.21099 1.24481 1.28743 1.29940 1.33765 1.35662 1.36260 1.36701 1.44021 1.45453 1.49119 1.61790 1.76886 1.77533 1.80196 1.82736 22.41579 22.47093 22.50633 22.52954 22.56837 22.57894 22.58189 22.63997 22.66050 22.66377 22.67908 22.68715 22.70996 22.75510 41.56539 41.56926 41.58687 41.60013 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 O O O O 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 H H H H -0.270903 -0.280202 -0.270898 -0.280198 -0.213671 -0.213667 -0.142473 -0.142477 0.270438 0.270441 -0.486844 -0.486842 -0.509838 -0.509826 -0.347519 -0.299193 -0.347522 -0.299198 0.231413 0.231411 0.274371 0.274369 0.211267 0.223504 0.223504 0.211268 0.247435 0.222535 0.222536 0.247414 0.235406 0.204170 0.210163 0.219943 0.204171 0.235406 0.219945 0.210163 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 O O O O C C C C C C C C C C C C C C -0.270903 -0.280202 -0.270898 -0.280198 0.017741 0.017744 0.131898 0.131893 0.270438 0.270441 -0.052073 -0.052071 -0.039867 -0.039876 0.092057 0.130913 0.092055 0.130910 0.00000 -3.45665007e-05 3.60511961e-05 -1.87291587e-05 1.81737651e+02 1.06011099e+01 1.43262818e+02 -4.42702607e+00 -1.45823423e+00 1.23262665e+02 -20.5788 -12.0519 -0.0005 0.0003 0.0009 13.2337 33.3705 39.8693 39.9889 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.3704 38.4955 39.8868 78.9659 117.0785 118.8719 150.0955 179.1476 186.6526 254.2186 270.5797 298.8491 306.9027 313.8171 401.2102 450.5281 460.2730 462.7740 471.4508 562.9033 624.4766 656.6897 657.8471 684.2172 705.6457 748.8789 779.7336 790.0009 813.6493 825.0503 842.8895 843.7193 846.6923 862.8945 864.1840 903.1588 913.2637 915.9227 927.4136 931.0356 960.7165 966.3820 968.5559 976.4533 983.5200 984.0699 1013.4105 1046.0830 1051.7764 1068.6075 1071.5793 1096.7018 1106.7080 1106.8733 1121.2548 1138.5017 1148.3315 1163.5325 1163.7950 1165.3209 1175.6752 1187.6759 1191.5760 1194.5997 1202.2046 1206.0420 1235.8399 1245.8332 1251.6507 1270.4208 1283.5614 1291.2378 1313.2360 1316.8251 1317.2954 1319.1328 1322.0010 1322.0297 1328.4659 1337.3969 1454.6462 1454.7840 1466.5518 1467.0086 1479.7986 1479.8344 1491.1854 1491.2768 2977.0622 2977.1594 2999.5926 2999.7294 3001.1901 3001.6899 3019.0459 3019.4415 3024.5661 3027.8433 3056.8677 3058.3128 3059.6598 3059.7243 3063.1875 3064.4344 3097.4794 3097.5474 3100.8161 3101.2394 3.8187 2.4284 2.5056 3.3285 3.0625 6.0728 2.7357 5.5207 2.5444 2.6964 4.7793 2.5433 2.7986 2.6386 4.2944 5.0863 4.0179 3.5081 3.8063 2.8318 2.4571 3.2860 3.2805 4.3289 8.8865 4.0830 3.3609 3.9554 2.5633 2.9603 1.5530 1.5611 2.7425 2.2949 1.9314 2.5909 3.8818 3.0626 2.0204 2.4447 2.2529 4.3457 4.0453 2.4191 4.3475 3.6909 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