Gaussian 09 GINC-KIMIK2035 CBGUSER 000235954 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 260.20209999999986 0 1 AuxInfo=1/0/N:21,15,13,14,17,11,20,10,19,12,9,7,8,16,5,6,3,4,18,2,1/E:(3,4)/CRV:19.3,20.1/rA:57OO1CCCCCCCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4s6;s4;s3;s6;s5;s9;s8;s8;s10;s1s12;s16;s1s2;s18;s19;s20;s3;s4;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s17;s17;s19;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7780.inp" -scrdir="/scratch/" chk=000235954.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000235954 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 19 19 19 20 20 20 21 21 21 16 18 18 4 5 9 22 7 8 23 6 11 24 7 10 25 26 27 13 14 28 12 29 30 15 31 32 33 34 35 16 36 37 38 39 40 41 42 43 44 45 46 17 47 48 49 50 19 20 51 52 21 53 54 55 56 57 1.4801 1.3725 1.2098 1.5559 1.5587 1.5383 1.1121 1.546 1.5449 1.1183 1.5575 1.5296 1.1145 1.5477 1.5355 1.1175 1.1018 1.1023 1.5358 1.5366 1.1178 1.5336 1.1099 1.1065 1.5279 1.1079 1.1072 1.0951 1.0955 1.096 1.5295 1.1101 1.1087 1.0949 1.0962 1.0948 1.0952 1.0946 1.095 1.0958 1.0954 1.0959 1.5201 1.1126 1.0954 1.0999 1.0966 1.5031 1.5336 1.1112 1.1118 1.5246 1.111 1.1087 1.0963 1.0961 1.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 16 4 4 4 5 5 9 3 3 3 7 7 8 3 3 3 6 6 11 5 5 5 7 7 10 4 4 4 6 6 26 4 4 4 13 13 14 3 3 3 12 12 29 6 6 6 15 15 31 5 5 5 33 33 34 9 9 9 16 16 36 8 8 8 38 38 39 8 8 8 41 41 42 10 10 10 44 44 45 1 1 1 12 12 17 16 16 16 48 48 49 1 1 2 18 18 18 20 20 51 19 19 19 21 21 53 20 20 20 55 55 56 1 3 3 3 3 3 3 4 4 4 4 4 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 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 18 5 9 22 9 22 22 7 8 23 8 23 23 6 11 24 11 24 24 7 10 25 10 25 25 6 26 27 26 27 27 13 14 28 14 28 28 12 29 30 29 30 30 15 31 32 31 32 32 33 34 35 34 35 35 16 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 12 17 47 17 47 47 48 49 50 49 50 50 2 19 19 20 51 52 51 52 52 21 53 54 53 54 54 55 56 57 56 57 57 118.5222 103.4074 114.0157 109.2004 111.1866 110.5219 108.4378 105.1895 116.0178 106.6358 113.2025 107.9533 107.4279 104.261 110.7559 110.2282 114.6764 108.9308 107.9366 106.2356 114.3398 106.9722 113.1492 108.068 107.7617 107.2558 110.4328 111.4048 111.6686 110.0185 106.116 110.881 110.6533 109.0252 109.556 108.5847 108.069 112.0375 109.82 109.9036 108.6147 110.4559 105.8102 112.1601 109.4164 110.1835 109.3427 109.6733 105.8659 111.6008 111.1983 111.6198 107.1695 107.5221 107.4993 111.857 109.8742 110.2 109.1509 109.7643 105.8102 111.1874 111.5312 111.6576 107.3799 107.3805 107.4768 111.0878 111.7202 111.675 107.2866 107.3434 107.4916 111.6546 111.13 111.6096 107.4598 107.2871 107.4719 102.8496 107.4975 107.2947 113.7661 113.1026 111.5829 111.7047 110.7109 111.7681 107.2986 107.9169 107.2185 121.9536 108.618 129.427 111.1011 110.3487 108.5567 110.905 110.5843 105.1604 111.4706 109.525 109.7691 110.2608 110.0993 105.546 111.8269 111.8637 110.9376 107.4793 107.1977 107.2866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 18 18 18 16 16 5 5 5 9 9 9 22 22 22 4 4 4 9 9 9 22 22 22 4 4 4 5 5 5 22 22 22 3 3 3 8 8 8 23 23 23 3 3 3 7 7 7 23 23 23 3 3 3 11 11 11 24 24 24 3 3 3 6 6 6 24 24 24 5 5 5 10 10 10 25 25 25 5 5 5 7 7 7 25 25 25 4 4 4 14 14 14 28 28 28 4 4 4 13 13 13 28 28 28 3 3 3 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 9 9 9 36 36 36 37 37 37 1 1 1 12 12 12 47 47 47 1 1 1 2 2 2 18 18 18 51 51 51 52 52 52 19 19 19 53 53 53 54 54 54 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 8 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 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 16 16 16 18 18 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 12 17 47 2 19 7 8 23 7 8 23 7 8 23 6 11 24 6 11 24 6 11 24 12 29 30 12 29 30 12 29 30 6 26 27 6 26 27 6 26 27 13 14 28 13 14 28 13 14 28 7 10 25 7 10 25 7 10 25 33 34 35 33 34 35 33 34 35 4 26 27 4 26 27 4 26 27 15 31 32 15 31 32 15 31 32 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 16 36 37 16 36 37 16 36 37 44 45 46 44 45 46 44 45 46 1 17 47 1 17 47 1 17 47 48 49 50 48 49 50 48 49 50 20 51 52 20 51 52 21 53 54 21 53 54 21 53 54 55 56 57 55 56 57 55 56 57 157.8447 -81.8028 38.3371 -1.1294 178.4743 34.0353 159.9659 -80.4509 -86.8252 39.1054 158.6886 151.7213 -82.3481 37.2351 -36.5867 87.2613 -153.3563 86.1727 -149.9793 -30.5969 -153.3448 -29.4968 89.8857 -175.5239 -54.7309 61.2773 68.056 -171.1511 -55.1428 -53.649 67.144 -176.8478 -18.5096 -140.4017 101.9396 -146.1646 91.9433 -25.7154 95.0564 -26.8358 -144.4944 58.1411 179.9211 -61.3548 179.907 -58.3131 60.411 -61.0109 60.7691 179.4932 25.3977 150.9275 -89.8552 -95.8797 29.6501 148.8675 143.0644 -91.4058 27.8116 175.6959 56.0853 -63.9567 -66.6564 173.7331 53.691 54.9439 -64.6666 175.2913 -4.3258 116.7903 -125.6513 -130.5793 -9.4633 108.0952 110.1811 -128.7028 -11.1444 167.2149 45.6974 -70.305 -70.9728 167.5097 51.5073 48.443 -73.0745 170.9232 178.7285 -61.4484 58.8192 56.3082 176.1314 -63.601 -61.5118 58.3114 178.579 -177.9985 62.237 -58.1924 -55.4427 -175.2072 64.3634 62.6988 -57.0656 -177.495 179.018 57.6286 -58.5834 57.5296 -63.8598 179.9282 -58.0953 -179.4847 64.3033 -61.0949 178.9363 58.9824 60.4649 -59.504 -179.4579 176.136 56.1672 -63.7867 -79.9831 164.0783 35.4093 41.8229 -74.1156 157.2153 157.3698 41.4313 -87.2378 -175.5837 64.9016 -54.5539 -62.4045 178.0808 58.6253 67.0345 -52.4803 -171.9357 150.2189 26.7805 -87.9738 -30.2164 -153.6549 91.5908 175.474 53.1779 -62.2658 -61.4065 176.2974 60.8536 54.8565 -67.4396 177.1167 -61.0546 59.5656 179.3242 60.8168 -178.563 -58.8044 176.8756 -62.5042 57.2544 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 342 342 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 57 57 57 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= 19701 NPrTT= 96690 LenC2= 16852 LenP2D= 50989. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 1.16D-03 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 342 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00176 0.00235 0.00285 0.00292 0.00304 0.00321 0.00337 0.00371 0.00392 0.00432 0.00439 0.00458 0.00640 0.00741 0.01075 0.02086 0.02168 0.02215 0.03337 0.03422 0.03503 0.03576 0.03583 0.03609 0.03762 0.03833 0.04050 0.04152 0.04227 0.04403 0.04507 0.04526 0.04635 0.04779 0.04801 0.04824 0.04847 0.04897 0.05022 0.05162 0.05195 0.05250 0.05285 0.05349 0.05379 0.05400 0.05482 0.05524 0.05526 0.05535 0.05545 0.05563 0.05569 0.05603 0.05715 0.05762 0.05870 0.06640 0.07373 0.07658 0.07716 0.08259 0.08366 0.08469 0.08612 0.09518 0.10647 0.11816 0.12108 0.12208 0.12302 0.12431 0.13166 0.15326 0.15655 0.15935 0.15962 0.15987 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16006 0.16012 0.16024 0.16030 0.16061 0.16103 0.16129 0.16297 0.16897 0.17026 0.17124 0.18492 0.19190 0.19737 0.21778 0.21853 0.21911 0.22190 0.23562 0.24485 0.24777 0.25194 0.25395 0.25811 0.27315 0.27833 0.28192 0.28423 0.28805 0.28934 0.29064 0.29120 0.29192 0.29551 0.29720 0.29789 0.30226 0.30512 0.31010 0.31792 0.31868 0.31911 0.32201 0.32309 0.32376 0.32402 0.32430 0.32476 0.32532 0.32638 0.32744 0.32810 0.32837 0.32905 0.33026 0.33052 0.33429 0.33536 0.33702 0.34002 0.34066 0.34087 0.34117 0.34135 0.34137 0.34152 0.34171 0.34187 0.34201 0.34219 0.34225 0.34238 0.34249 0.34268 0.34345 0.34558 0.36519 0.51843 0.90682 RFO step: Lambda=-1.66061041D-08. 1 2 0.00100478 0.00000035 0.00000016 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 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 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 2.85607 2.64108 2.36999 2.96631 2.95413 2.93284 2.09782 2.95738 2.93333 2.10044 2.96423 2.92432 2.09496 2.96030 2.92052 2.09927 2.09127 2.09229 2.92745 2.92766 2.09946 2.92115 2.08906 2.09618 2.91966 2.09751 2.09484 2.08808 2.09087 2.08942 2.90057 2.09509 2.09381 2.09064 2.08759 2.09328 2.09063 2.08750 2.09356 2.09165 2.08962 2.08965 2.89982 2.09230 2.08923 2.08440 2.08761 2.87441 2.91713 2.08835 2.09752 2.91532 2.08873 2.09178 2.09131 2.09086 2.08817 2.04500 1.78196 1.98792 1.92339 1.96774 1.92450 1.87779 1.81961 2.04687 1.85663 1.99852 1.88269 1.85022 1.79543 1.95585 1.93515 1.99483 1.91161 1.87133 1.83168 2.01906 1.86419 1.99813 1.88266 1.86062 1.86434 1.93911 1.93018 1.93895 1.93391 1.85854 1.94947 1.93498 1.89161 1.91310 1.89369 1.87905 1.98030 1.91322 1.92427 1.87765 1.90736 1.85641 1.96993 1.90998 1.91272 1.90217 1.90769 1.85797 1.94645 1.92435 1.95859 1.87715 1.87543 1.87845 1.98063 1.91653 1.92953 1.89601 1.87394 1.86296 1.93571 1.95832 1.92623 1.88169 1.87870 1.88030 1.93566 1.95249 1.92957 1.88181 1.88000 1.88165 1.93594 1.94434 1.94189 1.88154 1.87745 1.87982 1.84477 1.89438 1.86426 1.99100 1.94086 1.92210 1.91960 1.93467 1.93190 1.88446 1.89004 1.90194 2.15308 1.93020 2.19981 1.97204 1.90126 1.87238 1.94888 1.91373 1.85003 1.95450 1.90079 1.90694 1.92709 1.91938 1.85219 1.93922 1.94431 1.93842 1.87896 1.87981 1.88028 2.69811 -1.44241 0.62963 -0.04672 3.08066 0.65905 2.88911 -1.32836 -1.46735 0.76271 2.82843 2.70373 -1.34940 0.71632 -0.76158 1.38917 -2.80374 1.37861 -2.75382 -0.66355 -2.80546 -0.65471 1.43557 -3.06057 -0.96120 1.07675 1.20251 -2.98130 -0.94335 -0.92323 1.17615 -3.06909 -0.30692 -2.42416 1.79901 -2.56636 1.59958 -0.46043 1.66188 -0.45536 -2.51538 1.00553 -3.13848 -1.07973 -3.13696 -0.99778 1.06096 -1.06362 1.07556 3.13430 0.57285 2.79262 -1.42304 -1.55168 0.66809 2.73561 2.63166 -1.43176 0.63577 3.12301 1.03884 -1.05490 -1.12636 3.07266 0.97892 0.99580 -1.08837 3.10107 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-0.00005 0.00002 0.00003 -0.00003 0.00003 -0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00004 0.00001 0.00004 0.00002 -0.00007 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00006 -0.00005 -0.00003 0.00002 0.00001 -0.00002 0.00002 0.00004 -0.00008 0.00002 0.00001 0.00001 0.00003 -0.00004 -0.00004 0.00003 0.00003 0.00001 -0.00006 0.00003 0.00002 -0.00004 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00037 0.00036 0.00037 0.00001 0.00001 0.00000 -0.00005 -0.00003 -0.00001 -0.00005 -0.00003 0.00007 0.00002 0.00004 0.00000 -0.00005 0.00002 -0.00015 -0.00021 -0.00013 -0.00006 -0.00011 -0.00004 -0.00034 -0.00038 -0.00044 -0.00030 -0.00033 -0.00039 -0.00040 -0.00044 -0.00050 0.00000 -0.00001 0.00001 0.00006 0.00006 0.00008 0.00006 0.00005 0.00007 0.00007 0.00008 0.00008 0.00002 0.00003 0.00003 0.00003 0.00003 0.00004 -0.00001 -0.00014 -0.00008 -0.00003 -0.00016 -0.00009 0.00001 -0.00012 -0.00006 0.00045 0.00043 0.00043 0.00043 0.00041 0.00042 0.00037 0.00035 0.00036 0.00001 0.00002 0.00001 0.00012 0.00013 0.00012 0.00006 0.00007 0.00006 0.00029 0.00025 0.00029 0.00019 0.00014 0.00019 0.00025 0.00020 0.00025 -0.00016 -0.00017 -0.00017 -0.00014 -0.00015 -0.00015 -0.00018 -0.00019 -0.00019 -0.00002 -0.00002 -0.00002 -0.00004 -0.00004 -0.00004 -0.00001 0.00000 0.00000 -0.00056 -0.00062 -0.00060 -0.00047 -0.00053 -0.00052 -0.00054 -0.00060 -0.00059 -0.00012 -0.00012 -0.00012 -0.00006 -0.00006 -0.00006 -0.00007 -0.00007 -0.00007 -0.00011 -0.00016 -0.00015 -0.00006 -0.00011 -0.00010 -0.00013 -0.00018 -0.00017 -0.00080 -0.00070 -0.00076 -0.00079 -0.00069 -0.00075 -0.00079 -0.00068 -0.00074 -0.00061 -0.00062 -0.00069 -0.00062 -0.00062 -0.00070 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00003 0.00003 0.00002 0.00004 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 0.00000 -0.00002 2.85616 2.64102 2.36996 2.96629 2.95414 2.93288 2.09781 2.95736 2.93333 2.10044 2.96418 2.92431 2.09494 2.96033 2.92050 2.09928 2.09128 2.09229 2.92746 2.92765 2.09945 2.92112 2.08907 2.09617 2.91965 2.09751 2.09485 2.08809 2.09087 2.08942 2.90054 2.09509 2.09382 2.09064 2.08760 2.09328 2.09063 2.08751 2.09356 2.09165 2.08962 2.08965 2.89979 2.09230 2.08924 2.08440 2.08761 2.87443 2.91716 2.08834 2.09752 2.91530 2.08873 2.09178 2.09131 2.09086 2.08817 2.04493 1.78197 1.98775 1.92342 1.96781 1.92455 1.87781 1.81960 2.04683 1.85668 1.99851 1.88270 1.85022 1.79543 1.95588 1.93518 1.99477 1.91158 1.87135 1.83168 2.01901 1.86421 1.99805 1.88271 1.86068 1.86434 1.93912 1.93017 1.93894 1.93393 1.85852 1.94945 1.93496 1.89160 1.91313 1.89370 1.87907 1.98040 1.91312 1.92419 1.87763 1.90743 1.85645 1.96991 1.91002 1.91267 1.90219 1.90772 1.85794 1.94648 1.92435 1.95858 1.87716 1.87542 1.87845 1.98066 1.91654 1.92957 1.89603 1.87386 1.86293 1.93571 1.95833 1.92623 1.88169 1.87871 1.88029 1.93566 1.95250 1.92957 1.88180 1.88001 1.88164 1.93593 1.94434 1.94191 1.88154 1.87745 1.87981 1.84477 1.89444 1.86421 1.99097 1.94088 1.92211 1.91958 1.93469 1.93195 1.88438 1.89006 1.90196 2.15309 1.93023 2.19977 1.97200 1.90129 1.87241 1.94890 1.91366 1.85006 1.95452 1.90075 1.90693 1.92711 1.91938 1.85220 1.93923 1.94431 1.93841 1.87896 1.87981 1.88027 2.69848 -1.44205 0.63000 -0.04670 3.08067 0.65905 2.88906 -1.32839 -1.46735 0.76266 2.82839 2.70380 -1.34938 0.71636 -0.76158 1.38912 -2.80372 1.37846 -2.75403 -0.66368 -2.80552 -0.65482 1.43553 -3.06092 -0.96158 1.07631 1.20222 -2.98163 -0.94374 -0.92363 1.17571 -3.06959 -0.30692 -2.42417 1.79902 -2.56630 1.59964 -0.46036 1.66194 -0.45531 -2.51530 1.00560 -3.13840 -1.07965 -3.13694 -0.99775 1.06099 -1.06359 1.07559 3.13434 0.57284 2.79248 -1.42312 -1.55171 0.66793 2.73552 2.63167 -1.43188 0.63571 3.12346 1.03927 -1.05447 -1.12593 3.07307 0.97933 0.99617 -1.08802 3.10143 -0.16357 1.95379 -2.26711 -2.39597 -0.27861 1.78368 1.81941 -2.34642 -0.28413 2.99089 0.86940 -1.16183 -1.15889 3.00282 0.97158 0.92134 -1.20014 3.05181 3.13047 -1.04717 1.05002 0.97885 3.08440 -1.10160 -1.06870 1.03685 3.13404 3.13673 1.03505 -1.06227 -0.98632 -3.08800 1.09787 1.07037 -1.03131 -3.12862 3.06855 0.94292 -1.10813 0.94923 -1.17641 3.05573 -1.05948 3.09808 1.04703 -1.04176 -3.13780 1.04749 1.08415 -1.01189 -3.10979 3.10817 1.01214 -1.08576 -1.15197 3.05134 0.86474 0.98505 -1.09482 3.00176 2.99358 0.91370 -1.27290 -3.13737 1.06324 -1.04947 -1.08585 3.11476 1.00206 1.11066 -0.97191 -3.08462 2.75442 0.57775 -1.41763 -0.40186 -2.57853 1.70928 3.04281 0.90645 -1.10950 -1.08985 3.05697 1.04103 0.95525 -1.18111 3.08613 -1.05954 1.03544 3.13153 1.06173 -3.12647 -1.03038 3.09989 -1.08831 1.00778 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000005 0.005180 0.001005 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.541456e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 19 19 19 20 20 20 21 21 21 16 18 18 4 5 9 22 7 8 23 6 11 24 7 10 25 26 27 13 14 28 12 29 30 15 31 32 33 34 35 16 36 37 38 39 40 41 42 43 44 45 46 17 47 48 49 50 19 20 51 52 21 53 54 55 56 57 1.5114 1.3976 1.2541 1.5697 1.5633 1.552 1.1101 1.565 1.5523 1.1115 1.5686 1.5475 1.1086 1.5665 1.5455 1.1109 1.1067 1.1072 1.5491 1.5493 1.111 1.5458 1.1055 1.1092 1.545 1.11 1.1085 1.105 1.1064 1.1057 1.5349 1.1087 1.108 1.1063 1.1047 1.1077 1.1063 1.1047 1.1079 1.1069 1.1058 1.1058 1.5345 1.1072 1.1056 1.103 1.1047 1.5211 1.5437 1.1051 1.11 1.5427 1.1053 1.1069 1.1067 1.1064 1.105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 16 4 4 4 5 5 9 3 3 3 7 7 8 3 3 3 6 6 11 5 5 5 7 7 10 4 4 4 6 6 26 4 4 4 13 13 14 3 3 3 12 12 29 6 6 6 15 15 31 5 5 5 33 33 34 9 9 9 16 16 36 8 8 8 38 38 39 8 8 8 41 41 42 10 10 10 44 44 45 1 1 1 12 12 17 16 16 16 48 48 49 1 1 2 18 18 18 20 20 51 19 19 19 21 21 53 20 20 20 55 55 56 1 3 3 3 3 3 3 4 4 4 4 4 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 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 18 5 9 22 9 22 22 7 8 23 8 23 23 6 11 24 11 24 24 7 10 25 10 25 25 6 26 27 26 27 27 13 14 28 14 28 28 12 29 30 29 30 30 15 31 32 31 32 32 33 34 35 34 35 35 16 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 12 17 47 17 47 47 48 49 50 49 50 50 2 19 19 20 51 52 51 52 52 21 53 54 53 54 54 55 56 57 56 57 57 117.1696 102.0986 113.8993 110.2021 112.7433 110.266 107.5896 104.2558 117.2769 106.3768 114.5067 107.8703 106.0099 102.8704 112.0618 110.876 114.2953 109.5272 107.2193 104.9473 115.6835 106.8099 114.4842 107.8685 106.6054 106.819 111.1026 110.591 111.0935 110.8051 106.4866 111.6963 110.8664 108.3812 109.6123 108.5004 107.6615 113.4631 109.6194 110.2525 107.5814 109.2839 106.3644 112.8688 109.4337 109.5909 108.9861 109.3024 106.4539 111.5233 110.2573 112.2192 107.5529 107.4545 107.6271 113.4816 109.8091 110.5537 108.6334 107.3686 106.74 110.908 112.2036 110.3646 107.813 107.6418 107.7334 110.905 111.8692 110.5563 107.8197 107.7163 107.8108 110.921 111.4023 111.2623 107.8041 107.57 107.7058 105.6975 108.5399 106.8142 114.0761 111.2033 110.1283 109.9851 110.8484 110.69 107.9716 108.2914 108.9734 123.3627 110.5921 126.0396 112.9897 108.9344 107.2796 111.6628 109.6484 105.9988 111.9844 108.907 109.2596 110.4141 109.9724 106.1229 111.109 111.4009 111.0633 107.6567 107.7051 107.732 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 18 18 18 16 16 5 5 5 9 9 9 22 22 22 4 4 4 9 9 9 22 22 22 4 4 4 5 5 5 22 22 22 3 3 3 8 8 8 23 23 23 3 3 3 7 7 7 23 23 23 3 3 3 11 11 11 24 24 24 3 3 3 6 6 6 24 24 24 5 5 5 10 10 10 25 25 25 5 5 5 7 7 7 25 25 25 4 4 4 14 14 14 28 28 28 4 4 4 13 13 13 28 28 28 3 3 3 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 9 9 9 36 36 36 37 37 37 1 1 1 12 12 12 47 47 47 1 1 1 2 2 2 18 18 18 51 51 51 52 52 52 19 19 19 53 53 53 54 54 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 8 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 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 16 16 16 18 18 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 12 17 47 2 19 7 8 23 7 8 23 7 8 23 6 11 24 6 11 24 6 11 24 12 29 30 12 29 30 12 29 30 6 26 27 6 26 27 6 26 27 13 14 28 13 14 28 13 14 28 7 10 25 7 10 25 7 10 25 33 34 35 33 34 35 33 34 35 4 26 27 4 26 27 4 26 27 15 31 32 15 31 32 15 31 32 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 16 36 37 16 36 37 16 36 37 44 45 46 44 45 46 44 45 46 1 17 47 1 17 47 1 17 47 48 49 50 48 49 50 48 49 50 20 51 52 20 51 52 21 53 54 21 53 54 21 53 54 55 56 57 55 56 57 55 56 154.5905 -82.6441 36.075 -2.6767 176.5089 37.7608 165.5335 -76.1096 -84.0727 43.7001 162.057 154.9124 -77.3149 41.042 -43.6354 79.5937 -160.6424 78.9886 -157.7823 -38.0184 -160.741 -37.5119 82.252 -175.3579 -55.0727 61.6932 68.899 -170.8158 -54.0499 -52.897 67.3882 -175.8459 -17.585 -138.8941 103.0756 -147.0415 91.6493 -26.3809 95.2188 -26.0903 -144.1206 57.6128 -179.8214 -61.8643 -179.7343 -57.1685 60.7886 -60.9408 61.625 179.5822 32.8219 160.0053 -81.5343 -88.9047 38.2787 156.7391 150.7829 -82.0337 36.4267 178.9353 59.5213 -60.4413 -64.5357 176.0503 56.0877 57.055 -62.3591 177.6784 -9.3723 111.9426 -129.896 -137.286 -15.9712 102.1902 104.241 -134.4441 -16.2827 171.3482 49.7988 -66.5849 -66.4101 172.0405 55.6568 52.7749 -68.7746 174.8417 179.3719 -59.9888 60.1718 56.092 176.7313 -63.1081 -61.2214 59.4179 179.5785 179.7224 59.3049 -60.8622 -56.5096 -176.9272 62.9057 61.3281 -59.0894 -179.2565 175.847 54.0607 -63.4566 54.4138 -67.3725 175.1102 -60.6724 177.5412 60.0239 -59.6815 -179.7757 60.0237 62.1206 -57.9735 -178.1741 178.0895 57.9954 -62.2052 -65.9969 174.8379 49.5545 56.4425 -62.7227 171.994 171.5267 52.3615 -72.9219 -179.7119 60.9595 -60.0862 -62.1692 178.5022 57.4565 63.6812 -55.6474 -176.6931 157.8516 33.1381 -81.1843 -22.9896 -147.7031 97.9745 174.3399 51.9362 -63.5703 -62.445 175.1513 59.6448 54.7302 -67.6735 176.82 -60.7073 59.3261 179.424 60.8338 -179.1328 -59.0348 177.6113 -62.3553 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 -0.8500 0.1792 -1.4959 1.7299 -134.9329 -130.6714 -137.7573 4.2688 -7.4986 1.5881 -0.4790 3.7825 -3.3034 4.2688 -7.4986 1.5881 33.4914 -38.5694 -12.4996 10.7852 13.9848 -43.4671 -7.4325 -3.5578 -1.4332 14.2642 -9828.4843 -2816.1430 -979.6842 -27.1653 99.4995 -88.8832 82.2617 217.8388 91.6536 -2132.2767 -1917.5015 -635.6490 78.7603 81.9889 -24.3411 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.20209999999986 AuxInfo=1/0/N:21,15,13,14,17,11,20,10,19,12,9,7,8,16,5,6,3,4,18,2,1/E:(3,4)/CRV:19.3,20.1/rA:57OO1CCCCCCCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4s6;s4;s3;s6;s5;s9;s8;s8;s10;s1s12;s16;s1s2;s18;s19;s20;s3;s4;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s17;s17;s19;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3916010 0.1315514 0.1132756 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= 272 272 273 273 273 MxSgAt= 57 MxSgA2= 57. 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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= 19701 NPrTT= 96690 LenC2= 16834 LenP2D= 50773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 1.14D-03 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 271 271 271 272 272 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -894.217266961686 -894.451282157375 -0.234015195689 -894.723765874137 -0.272483716762 -893.374928756046 1.348837118092 -894.689058919515 -1.314130163469 -894.854723398294 -0.165664478779 -894.855071460144 -0.000348061850 -894.855526357143 -0.000454896999 -894.855552121445 -0.000025764302 -894.856145160929 -0.000593039484 -894.856145877775 -0.000000716846 -894.856145706715 0.000000171059 -894.856146014981 -0.000000308265 -894.856146049621 -0.000000034640 -894.856146050151 -0.000000000529 -894.856146050222 -0.000000000071 -894.856146050233 -0.000000000011 -894.856146050 17 8.908864013104e+02 -5.689496934569e+03 2.099431214182e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737728. IVT= 260620 IEndB= 260620 NGot= 939524096 MDV= 143118821 LenX= 143118821 LenY= 143038856 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.34430144e-01 7.05108391e-02 -5.88536619e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008375448 0.005965903 -0.016242659 0.019768666 -0.017463680 0.063458857 0.000214711 -0.001044342 -0.001193278 -0.001057870 0.003051582 -0.002084842 0.007638491 -0.002948012 -0.002675977 0.000999936 -0.005660084 0.003600295 -0.002127455 0.002658351 0.003064473 0.000633866 0.000768795 -0.001937836 0.001677495 0.006384459 -0.001624388 0.000077420 -0.005677014 -0.000756220 -0.003746732 -0.001398005 -0.000672028 -0.004890477 -0.003659092 0.003520037 0.004553500 -0.001519837 0.000906101 0.001172772 0.000000384 0.004030453 -0.004157531 0.000394001 0.001078945 -0.004378226 -0.003888460 -0.004125603 0.006941223 -0.006719511 0.005330943 -0.011109508 0.015530133 -0.050869804 0.005539219 0.006647072 -0.004148721 0.003245677 -0.001502039 0.006501822 0.003883081 0.004842736 0.001394944 0.001118481 -0.001759620 0.001806854 0.002805066 0.000499648 0.002942253 -0.002936824 0.003226094 -0.001788660 -0.003523632 0.001086104 -0.002835927 -0.003227580 0.000643909 0.000763583 0.002430442 0.002295477 0.001808965 -0.003435020 0.000488175 -0.003132212 -0.000197364 -0.003639739 0.000327350 -0.000350154 -0.002132442 0.001931291 -0.000807720 -0.001358365 0.001019806 0.000586566 0.000949122 -0.000628371 -0.005126952 -0.004127195 0.000073256 0.004500770 -0.001583825 -0.004845104 -0.003328769 0.005649620 -0.001919962 0.001544654 -0.000203051 0.002200435 0.001996038 0.000014975 0.002054700 0.004421348 0.006058808 0.001713808 0.003295586 -0.003531649 -0.002586463 -0.005772526 0.001726863 -0.005417513 0.004905400 0.005587639 0.001218421 -0.003822251 -0.001101897 0.005527511 -0.004513793 0.000885249 -0.006742356 0.004146365 -0.004062204 0.004032567 -0.006929603 -0.001518764 0.000967946 0.000628513 0.006419126 0.001271913 -0.002076994 -0.002882496 -0.003410220 -0.005229638 -0.003112009 0.002526745 0.002217071 -0.000203909 0.002179041 -0.001456020 0.001182524 -0.006096221 0.000311756 -0.003259994 0.004119885 0.000402312 0.000328646 0.002679646 -0.001743958 0.000731614 -0.002423712 -0.000291727 -0.000562305 -0.001168331 0.003816750 -0.004660398 -0.003094374 -0.003920425 0.003280362 -0.004564025 0.003061024 0.003882564 0.002931960 0.063458857 0.007581115 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -894.869072988483 -894.869078766235 -0.000005777752 -894.869078670826 0.000000095408 -894.869078783800 -0.000000112973 -894.869078787895 -0.000000004095 -894.869078788280 -0.000000000384 -894.869078788330 -0.000000000051 -894.869078788 7 8.900159486649e+02 -5.655613123660e+03 2.083042853954e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737728. IVT= 260620 IEndB= 260620 NGot= 939524096 MDV= 143118821 LenX= 143118821 LenY= 143038856 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.795104 -18.752734 -10.020638 -9.955767 -9.907824 -9.894549 -9.893865 -9.893505 -9.890198 -9.888874 -9.888132 -9.888008 -9.887257 -9.884262 -9.883919 -9.883649 -9.877851 -9.876811 -9.876005 -9.874913 -9.874636 -0.996241 -0.920238 -0.766338 -0.733456 -0.714745 -0.713504 -0.688383 -0.662351 -0.649264 -0.640366 -0.616030 -0.603670 -0.591756 -0.566216 -0.545549 -0.543762 -0.521433 -0.512611 -0.489555 -0.470982 -0.466058 -0.442701 -0.428702 -0.425559 -0.416873 -0.400490 -0.399204 -0.395041 -0.384105 -0.380551 -0.375953 -0.367338 -0.361999 -0.360667 -0.357937 -0.352255 -0.348102 -0.345657 -0.336344 -0.331552 -0.328903 -0.325829 -0.319585 -0.314671 -0.312967 -0.308468 -0.302776 -0.297986 -0.295077 -0.294883 -0.292163 -0.285165 -0.283622 -0.280051 -0.260518 -0.259427 -0.257767 -0.254688 -0.251647 -0.247058 -0.243622 -0.219774 -0.038557 0.060000 0.074722 0.077142 0.079138 0.088471 0.090417 0.095972 0.100024 0.103151 0.111350 0.115011 0.117173 0.120515 0.124056 0.126412 0.131315 0.133058 0.141717 0.142542 0.147943 0.149781 0.150520 0.152963 0.154694 0.159386 0.161492 0.163500 0.169005 0.174902 0.177094 0.178549 0.182939 0.183162 0.185281 0.186419 0.190556 0.196082 0.199053 0.200608 0.202947 0.204953 0.207348 0.208358 0.215882 0.220704 0.226466 0.230981 0.233469 0.237265 0.241520 0.250254 0.251646 0.258567 0.266457 0.269579 0.272462 0.278106 0.279089 0.280872 0.287700 0.290574 0.292786 0.295835 0.300898 0.309172 0.311633 0.312977 0.321537 0.324214 0.327862 0.339424 0.343446 0.353570 0.357915 0.370532 0.372601 0.378812 0.382071 0.392758 0.398256 0.406715 0.408873 0.414230 0.421692 0.428293 0.435047 0.437170 0.446947 0.456174 0.460912 0.464473 0.480813 0.487594 0.491379 0.506185 0.511056 0.514295 0.518268 0.524234 0.533348 0.540437 0.555453 0.560367 0.568487 0.582495 0.606171 0.631413 0.637693 0.670378 0.671943 0.690347 0.702948 0.721374 0.742900 0.752404 0.762267 0.802549 0.825243 0.838288 0.860675 0.872235 0.889736 0.892266 0.899417 0.913036 0.926853 0.935946 0.958737 0.968773 0.972204 0.979943 0.983486 1.003318 1.026721 1.032769 1.043517 1.047969 1.054771 1.061056 1.065584 1.072717 1.075801 1.083807 1.089693 1.096587 1.103177 1.109614 1.120682 1.122614 1.127094 1.135825 1.144460 1.152307 1.162932 1.175635 1.184158 1.190822 1.212806 1.219363 1.235484 1.244837 1.254534 1.258993 1.267581 1.286716 1.300002 1.326723 1.351269 1.366615 1.374264 1.406746 1.433317 1.518314 1.576563 1.589218 1.682257 1.767415 22.399175 22.457049 22.519008 22.547805 22.553507 22.589613 22.628257 22.632746 22.633870 22.646310 22.658151 22.662981 22.665702 22.691511 22.694640 22.707678 22.724956 22.729454 22.739361 41.525716 41.559023 29.115529 29.117119 15.957321 15.959881 15.955996 15.956456 15.958919 15.959225 15.958089 15.957823 15.958497 15.955803 15.957949 15.958087 15.956788 15.957750 15.957278 15.957394 15.956621 15.956793 15.956786 2.479675 2.800784 1.274629 1.464598 1.402432 1.330262 1.379398 1.391953 1.376832 1.474329 1.392983 1.371825 1.407170 1.570916 1.356806 1.382028 1.390722 1.277310 1.465747 1.234681 1.256410 1.397847 1.016041 1.009448 0.977152 1.570902 1.063104 1.393772 1.124997 1.164722 1.058800 1.096845 1.109203 1.093789 1.207527 1.081144 1.041786 1.140381 1.138907 1.146517 1.202537 1.102803 1.359752 1.185464 1.302120 1.193878 1.360269 1.213554 1.109763 1.258526 1.207986 1.133905 1.374270 1.573706 1.368007 1.299106 1.317169 1.391552 1.770617 1.301431 1.830939 2.410145 2.257716 2.206852 1.067655 1.061770 1.153823 1.103186 1.047598 1.142199 1.035713 1.089298 1.119894 1.073566 1.118308 1.072660 1.083567 1.076889 1.126752 1.110405 1.365879 1.067820 1.084533 1.154223 0.982261 1.011143 1.161446 1.194646 1.126722 1.172794 1.188326 1.147166 1.138912 1.082419 1.014103 1.121871 1.142985 1.165563 1.392325 1.267211 1.244894 1.124658 1.509276 1.278749 1.240024 1.258870 1.347201 1.315232 1.407044 1.331381 1.400067 1.528549 1.355502 1.422190 1.550421 1.247019 1.299862 1.479157 1.578166 1.359023 1.441671 1.513956 1.434695 1.470223 1.562700 1.407427 1.488806 1.536949 1.564755 1.584004 1.628190 1.707890 1.724284 1.421389 1.514698 1.738507 1.601014 1.737196 1.820118 1.729741 1.553271 2.181049 1.897894 2.213225 1.890092 1.992385 2.032660 2.100357 2.224933 2.270216 2.298838 1.941314 2.088238 2.307136 2.108395 2.490886 2.264351 2.486659 2.327407 2.556308 2.103875 1.966751 2.339136 2.079474 2.022370 1.910859 2.008547 2.145259 1.933433 1.943385 1.888426 2.004328 2.241441 2.335915 1.924849 1.988203 2.611802 2.070181 2.074976 2.310965 2.683429 2.732476 2.831761 2.857548 2.887200 2.968572 2.962243 2.965309 2.979668 3.014351 3.026844 2.941985 3.090294 3.061207 3.001179 2.967877 2.799340 2.860027 2.601476 2.866842 2.696771 2.719358 2.737218 2.823086 2.659708 2.686056 2.658606 2.775187 2.593939 2.737398 2.716506 2.688833 2.676640 2.686626 2.686232 2.703868 2.667284 2.734841 2.751138 2.786598 2.707135 2.664014 2.655337 2.849328 2.671321 2.770845 2.672255 2.808475 2.786164 2.775921 2.889808 2.822887 2.896346 2.815031 2.924263 3.081958 3.102004 3.124459 5.011241 5.297260 57.407042 57.420680 57.416404 57.410177 57.412994 57.410926 57.403118 57.394707 57.391397 57.392878 57.392500 57.380639 57.388971 57.384674 57.392947 57.396351 57.388697 57.379068 57.386918 105.849512 105.840948 8.900159486649D+02 PT7799.100S 2017-12-16T19:36:48.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13237 0.85927 0.94810 0.89721 1.05723 1.17491 1.20575 0.21588 0.38581 0.39546 1.13244 0.85924 0.97243 0.83212 1.23421 1.10944 1.07263 0.42205 0.36276 0.22145 1.17434 0.81395 0.71907 0.61158 0.86558 0.85331 0.89553 -0.00537 0.00745 0.16358 1.17435 0.81397 0.72060 0.59214 0.86622 0.87089 0.87269 0.03803 0.04869 0.06965 1.17434 0.81396 0.72069 0.59460 0.86646 0.89204 0.85445 0.07524 0.13735 -0.01054 1.17434 0.81403 0.72261 0.56265 0.86986 0.85921 0.88381 0.03272 0.01221 0.08901 1.17428 0.81413 0.72096 0.66266 0.90799 0.87055 0.89167 0.25879 0.11247 0.19124 1.17433 0.81410 0.72380 0.56868 0.87029 0.86605 0.87783 0.06318 0.03968 0.09056 1.17426 0.81410 0.72047 0.65605 0.88943 0.88818 0.89470 0.12673 0.14682 0.18984 1.17428 0.81420 0.72454 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0.82524 0.83829 0.86068 0.87223 0.88974 0.89227 0.89942 0.91304 0.92685 0.93595 0.95874 0.96877 0.97220 0.97994 0.98349 1.00332 1.02672 1.03277 1.04352 1.04797 1.05477 1.06106 1.06558 1.07272 1.07580 1.08381 1.08969 1.09659 1.10318 1.10961 1.12068 1.12261 1.12709 1.13582 1.14446 1.15231 1.16293 1.17564 1.18416 1.19082 1.21281 1.21936 1.23548 1.24484 1.25453 1.25899 1.26758 1.28672 1.30000 1.32672 1.35127 1.36662 1.37426 1.40675 1.43332 1.51831 1.57656 1.58922 1.68226 1.76742 22.39917 22.45705 22.51901 22.54781 22.55351 22.58961 22.62826 22.63275 22.63387 22.64631 22.65815 22.66298 22.66570 22.69151 22.69464 22.70768 22.72496 22.72945 22.73936 41.52572 41.55902 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79510 -18.75273 -10.02064 -9.95577 -9.90782 -9.89455 -9.89387 -9.89351 -9.89020 -9.88887 -9.88813 -9.88801 -9.88726 -9.88426 -9.88392 -9.88365 -9.87785 -9.87681 -9.87601 -9.87491 -9.87464 -0.99624 -0.92024 -0.76634 -0.73346 -0.71475 -0.71350 -0.68838 -0.66235 -0.64926 -0.64037 -0.61603 -0.60367 -0.59176 -0.56622 -0.54555 -0.54376 -0.52143 -0.51261 -0.48956 -0.47098 -0.46606 -0.44270 -0.42870 -0.42556 -0.41687 -0.40049 -0.39920 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13243 0.85924 0.94981 0.91528 1.06747 1.14766 1.19331 0.25524 0.36911 0.39850 1.13253 0.85917 0.97537 0.85631 1.20806 1.12346 1.04638 0.43038 0.36716 0.25196 1.17436 0.81397 0.71874 0.62273 0.85778 0.84974 0.89519 -0.00311 0.01530 0.16712 1.17437 0.81397 0.72037 0.59676 0.86771 0.86279 0.86918 0.04325 0.02999 0.05697 1.17436 0.81398 0.72031 0.60271 0.85843 0.89556 0.84789 0.05774 0.14577 0.00657 1.17437 0.81405 0.72214 0.56966 0.87281 0.85045 0.87822 0.04771 0.01378 0.05987 1.17431 0.81416 0.71925 0.67385 0.90553 0.86578 0.88172 0.26446 0.12315 0.17698 1.17435 0.81410 0.72286 0.58083 0.87220 0.85921 0.87386 0.08396 0.04450 0.08758 1.17427 0.81413 0.71938 0.66316 0.88794 0.88152 0.89647 0.11510 0.13331 0.18381 1.17430 0.81421 0.72284 0.64981 0.87538 0.90804 0.87052 0.14322 0.21068 0.08891 1.17424 0.81428 0.72253 0.71541 0.89899 0.91746 0.88999 0.19298 0.25875 0.19819 1.17428 0.81413 0.72289 0.63952 0.86776 0.89427 0.90496 0.09964 0.13638 0.18053 1.17426 0.81429 0.72400 0.70208 0.90506 0.91667 0.87951 0.22184 0.23263 0.16470 1.17426 0.81427 0.72332 0.70938 0.90323 0.88102 0.91566 0.20049 0.17127 0.24607 1.17426 0.81433 0.72302 0.69752 0.91369 0.91592 0.87055 0.22318 0.23598 0.14939 1.17450 0.81399 0.74696 0.55806 0.80935 0.77217 0.94243 0.02215 -0.00912 0.12423 1.17422 0.81428 0.72507 0.69905 0.92354 0.87086 0.92562 0.22585 0.14729 0.22280 1.17469 0.81393 0.80871 0.24970 0.79018 0.81603 0.81601 0.08782 0.09980 0.08014 1.17425 0.81418 0.72631 0.64962 0.90199 0.88187 0.90034 0.14816 0.14084 0.15644 1.17429 0.81434 0.72491 0.60279 0.88464 0.89204 0.88078 0.12698 0.12816 0.12074 1.17426 0.81438 0.72467 0.68554 0.89652 0.89844 0.90666 0.18488 0.19045 0.20772 0.51823 0.27362 0.51833 0.26630 0.52068 0.27620 0.51940 0.26726 0.51629 0.26588 0.51642 0.26194 0.51789 0.26755 0.51501 0.25684 0.51547 0.27392 0.51499 0.28487 0.51546 0.27589 0.51283 0.26195 0.51129 0.27670 0.51307 0.26532 0.51122 0.27954 0.51287 0.29027 0.51124 0.28014 0.51379 0.25689 0.51022 0.28360 0.51127 0.27883 0.51392 0.25278 0.51049 0.28523 0.51102 0.28042 0.51135 0.27429 0.51249 0.26114 0.51255 0.25726 0.50828 0.27694 0.50886 0.24129 0.50871 0.27020 0.50841 0.25410 0.50569 0.26308 0.51150 0.26010 0.51330 0.27817 0.51060 0.28126 0.51098 0.28006 0.51090 0.26663 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.288056 -0.250768 -0.111821 -0.035363 -0.123328 -0.003052 -0.599191 -0.113444 -0.469077 -0.457913 -0.782837 -0.434339 -0.735040 -0.738973 -0.717833 0.045277 -0.728596 0.262985 -0.493995 -0.349659 -0.683523 0.208154 0.215363 0.203111 0.213345 0.217838 0.221635 0.214556 0.228145 0.210616 0.200143 0.208649 0.225218 0.212011 0.221605 0.209243 0.196863 0.208620 0.229318 0.206187 0.209901 0.233303 0.204282 0.208560 0.214365 0.226370 0.230194 0.214777 0.249847 0.221093 0.237496 0.231227 0.228402 0.208528 0.208145 0.208962 0.222473 0.00000 -3.33728967e-01 5.55488519e-02 -6.11711589e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8483 0.1412 -1.5548 1.7768 -134.5647 -130.2425 -138.5740 5.2294 -7.0484 2.5481 -0.1043 4.2179 -4.1136 5.2294 -7.0484 2.5481 38.5692 -39.3160 -10.9614 11.0970 17.6570 -35.6960 -7.1803 -2.7119 -1.8180 16.4455 -9651.5575 -2873.6253 -1181.9730 -5.6496 -2.6609 -84.2464 89.3411 105.9193 106.1051 -2127.5027 -1918.6444 -681.3268 85.0435 36.2937 -15.8226 0 -894.8690788 5.506E-9 8.48E-6 -0.0775494,3.1359268,-3.0583775,3.8879219,-5.2403128,1.8944487 C01 [X(C19H36O2)] -0.333729 0.0555489 -0.6117116 @ 0.000024808 0.000026125 0.000020174 -0.000003708 0.000023420 -0.000031533 -0.000008209 -0.000004946 -0.000007898 0.000000435 -0.000007924 0.000003674 -0.000000981 -0.000003063 -0.000005025 0.000008963 -0.000016545 -0.000012591 0.000000729 0.000000641 -0.000001297 0.000007506 0.000006498 0.000007964 0.000017212 -0.000014991 0.000002410 0.000007878 -0.000007403 -0.000001046 0.000004531 -0.000003628 0.000007881 0.000008448 0.000022958 0.000010554 -0.000003499 -0.000003289 -0.000001261 -0.000002247 -0.000011958 -0.000004661 0.000001558 -0.000005254 -0.000009671 0.000007021 -0.000013585 0.000000333 -0.000004732 0.000015141 -0.000002650 -0.000027233 -0.000031105 0.000026703 -0.000000888 0.000004128 -0.000006671 0.000011114 0.000017932 0.000001367 -0.000012701 -0.000003435 0.000010334 0.000003048 0.000000205 0.000001011 0.000000670 -0.000001437 -0.000000039 -0.000000837 0.000002744 0.000002268 0.000001112 -0.000005983 -0.000002843 -0.000007624 0.000000001 -0.000003101 -0.000005294 0.000000268 -0.000006081 -0.000006632 -0.000002122 -0.000004191 0.000000311 0.000006371 -0.000007139 -0.000008648 0.000004203 -0.000001605 -0.000002628 -0.000004630 -0.000005540 -0.000001476 -0.000006992 -0.000014778 -0.000005018 -0.000006866 -0.000001313 0.000006150 -0.000005145 -0.000003228 0.000001575 -0.000003633 -0.000000946 -0.000000158 0.000000198 -0.000001827 0.000010044 -0.000007212 -0.000001004 -0.000001896 0.000000547 0.000001098 0.000001959 -0.000001348 -0.000001405 -0.000003269 -0.000002318 -0.000003377 -0.000003987 -0.000000873 -0.000000350 -0.000009656 -0.000001997 0.000001849 -0.000005348 -0.000004465 -0.000003834 0.000000094 -0.000005570 -0.000002823 -0.000002165 -0.000007320 -0.000005046 -0.000003605 -0.000002937 -0.000002968 -0.000001089 0.000005959 0.000004337 0.000008782 0.000002176 0.000010144 0.000006796 0.000000023 0.000003589 0.000004243 0.000001894 0.000001429 -0.000000051 0.000005929 0.000002669 0.000003068 0.000008961 0.000007911 -0.000002741 0.000006435 0.000006528 -0.000005675 0.000005504 0.000006254 0.000000225 0.000009784 0.000004695 -0.000002609 0.000010086 0.000003857 -0.000003676 0.000009841 0.000008707 260.20209999999986 AuxInfo=1/0/N:21,15,13,14,17,11,20,10,19,12,9,7,8,16,5,6,3,4,18,2,1/E:(3,4)/CRV:19.3,20.1/rA:57OO1CCCCCCCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4s6;s4;s3;s6;s5;s9;s8;s8;s10;s1s12;s16;s1s2;s18;s19;s20;s3;s4;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s17;s17;s19;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000235954 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C19H36O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 260.20209999999986 0 1 AuxInfo=1/0/N:21,15,13,14,17,11,20,10,19,12,9,7,8,16,5,6,3,4,18,2,1/E:(3,4)/CRV:19.3,20.1/rA:57OO1CCCCCCCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4s6;s4;s3;s6;s5;s9;s8;s8;s10;s1s12;s16;s1s2;s18;s19;s20;s3;s4;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s17;s17;s19;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23400.inp" -scrdir="/scratch/" chk=000235954-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000235954 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000649 0.000138 0.084415 0.022963 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.199195e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1787.6852519858 282 648 282 83 83 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 57 57 57 1.00e+00 60 F C19H36O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.20209999999986 AuxInfo=1/0/N:21,15,13,14,17,11,20,10,19,12,9,7,8,16,5,6,3,4,18,2,1/E:(3,4)/CRV:19.3,20.1/rA:57OO1CCCCCCCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4s6;s4;s3;s6;s5;s9;s8;s8;s10;s1s12;s16;s1s2;s18;s19;s20;s3;s4;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s17;s17;s19;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3916010 0.1315513 0.1132756 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= 19701 NPrTT= 96690 LenC2= 16834 LenP2D= 50773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 1.14D-03 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 271 271 272 272 272 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -894.251382864572 -894.471077640108 -0.219694775536 -894.659744459138 -0.188666819030 -892.902579349898 1.757165109240 -894.662583016619 -1.760003666721 -894.865929207647 -0.203346191028 -894.867272863073 -0.001343655426 -894.868637694788 -0.001364831715 -894.868712346743 -0.000074651955 -894.869032869848 -0.000320523105 -894.869031776285 0.000001093563 -894.869033783235 -0.000002006950 -894.869034361574 -0.000000578339 -894.869034486659 -0.000000125084 -894.869034491663 -0.000000005004 -894.869034491945 -0.000000000282 -894.869034491948 -0.000000000003 -894.869034492 17 8.900161644346e+02 -5.655613091087e+03 2.083042640175e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807738208. IVT= 261100 IEndB= 261100 NGot= 939524096 MDV= 143118341 LenX= 143118341 LenY= 143038376 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= 39903 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= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 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= 939523240 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807493519. 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 1.65D-14 1.00D-09 XBig12= 1.86D+02 2.89D+00. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 1.65D-14 1.00D-09 XBig12= 3.38D+01 8.32D-01. 171 vectors produced by pass 2 Test12= 1.65D-14 1.00D-09 XBig12= 6.90D-02 2.07D-02. 171 vectors produced by pass 3 Test12= 1.65D-14 1.00D-09 XBig12= 1.47D-05 3.65D-04. 65 vectors produced by pass 4 Test12= 1.65D-14 1.00D-09 XBig12= 5.82D-10 1.92D-06. 3 vectors produced by pass 5 Test12= 1.65D-14 1.00D-09 XBig12= 1.74D-14 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 752 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.113 14.607 210.359 -1.480 0.680 184.769 325.039 8.897 320.315 13.138 -12.146 330.546 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6531.100S 2017-12-16T20:04:15.000+01:00 -18.79511 -18.75273 -10.02063 -9.95577 -9.90782 -9.89455 -9.89387 -9.89351 -9.89020 -9.88889 -9.88813 -9.88800 -9.88728 -9.88425 -9.88392 -9.88365 -9.87787 -9.87680 -9.87600 -9.87491 -9.87464 -0.99624 -0.92024 -0.76635 -0.73346 -0.71474 -0.71351 -0.68838 -0.66235 -0.64927 -0.64036 -0.61603 -0.60367 -0.59176 -0.56622 -0.54555 -0.54377 -0.52143 -0.51262 -0.48955 -0.47099 -0.46606 -0.44269 -0.42871 -0.42556 -0.41687 -0.40049 -0.39920 -0.39504 -0.38410 -0.38054 -0.37595 -0.36734 -0.36200 -0.36067 -0.35793 -0.35226 -0.34810 -0.34565 -0.33635 -0.33155 -0.32890 -0.32583 -0.31958 -0.31467 -0.31297 -0.30847 -0.30278 -0.29799 -0.29508 -0.29488 -0.29217 -0.28517 -0.28362 -0.28005 -0.26053 -0.25944 -0.25777 -0.25470 -0.25165 -0.24707 -0.24363 -0.21977 -0.03855 0.05999 0.07473 0.07714 0.07914 0.08847 0.09041 0.09598 0.10002 0.10315 0.11135 0.11501 0.11718 0.12052 0.12406 0.12641 0.13132 0.13307 0.14172 0.14253 0.14795 0.14978 0.15052 0.15298 0.15469 0.15938 0.16150 0.16351 0.16901 0.17491 0.17710 0.17855 0.18294 0.18316 0.18528 0.18643 0.19056 0.19609 0.19906 0.20061 0.20295 0.20496 0.20735 0.20836 0.21589 0.22069 0.22646 0.23098 0.23347 0.23726 0.24152 0.25025 0.25164 0.25857 0.26646 0.26959 0.27246 0.27810 0.27909 0.28087 0.28770 0.29058 0.29279 0.29584 0.30090 0.30917 0.31163 0.31298 0.32154 0.32421 0.32787 0.33943 0.34344 0.35357 0.35792 0.37053 0.37261 0.37881 0.38208 0.39276 0.39826 0.40671 0.40887 0.41423 0.42169 0.42829 0.43505 0.43717 0.44693 0.45618 0.46092 0.46448 0.48081 0.48760 0.49139 0.50620 0.51107 0.51429 0.51830 0.52424 0.53336 0.54046 0.55546 0.56039 0.56850 0.58252 0.60619 0.63145 0.63773 0.67041 0.67194 0.69035 0.70296 0.72138 0.74290 0.75240 0.76225 0.80255 0.82524 0.83828 0.86069 0.87224 0.88974 0.89227 0.89942 0.91303 0.92687 0.93596 0.95874 0.96878 0.97221 0.97995 0.98350 1.00330 1.02672 1.03276 1.04352 1.04796 1.05477 1.06107 1.06558 1.07269 1.07580 1.08382 1.08969 1.09658 1.10318 1.10962 1.12069 1.12260 1.12709 1.13582 1.14446 1.15230 1.16293 1.17564 1.18415 1.19080 1.21280 1.21936 1.23548 1.24482 1.25454 1.25898 1.26758 1.28671 1.29999 1.32671 1.35127 1.36659 1.37426 1.40674 1.43330 1.51828 1.57654 1.58924 1.68224 1.76742 22.39918 22.45705 22.51901 22.54780 22.55351 22.58962 22.62825 22.63274 22.63388 22.64632 22.65815 22.66298 22.66570 22.69152 22.69464 22.70767 22.72495 22.72944 22.73935 41.52571 41.55902 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.288056 -0.250814 -0.112261 -0.035503 -0.123615 -0.002362 -0.599374 -0.113490 -0.468637 -0.458023 -0.782797 -0.434378 -0.734929 -0.738867 -0.717714 0.045277 -0.728485 0.263162 -0.494135 -0.349845 -0.683360 0.208242 0.215398 0.203250 0.213238 0.217856 0.221652 0.214582 0.228118 0.210522 0.200133 0.208598 0.225184 0.211985 0.221574 0.209209 0.196855 0.208588 0.229303 0.206174 0.209886 0.233287 0.204263 0.208519 0.214340 0.226333 0.230231 0.214725 0.249831 0.221054 0.237516 0.231241 0.228434 0.208570 0.208118 0.208941 0.222457 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O C C C C C C C C C C C C C C C C C C C -0.288056 -0.250814 0.095981 0.179894 0.079635 0.210876 -0.159865 0.101092 -0.029998 -0.049292 -0.124055 -0.028314 -0.090863 -0.091431 -0.068522 0.275508 -0.042876 0.263162 -0.025378 0.087159 -0.043843 0.00000 -3.16970364e-01 1.26270136e-01 -6.10114595e-01 2.34113132e+02 1.46073726e+01 2.10358733e+02 -1.47973381e+00 6.79960355e-01 1.84769498e+02 -15.0721 -5.7027 -0.0005 0.0004 0.0009 6.2359 9.2300 14.3753 30.5832 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.9781 12.3425 30.5605 36.4737 47.6336 66.5735 74.0918 89.3426 96.9283 101.1708 115.9463 130.2554 142.1311 144.8967 170.5248 181.4620 203.8604 207.3896 211.4115 223.1297 225.4676 232.9481 236.6792 245.0189 262.3738 288.6879 301.2513 331.7301 346.2688 362.1554 385.3716 406.6518 427.1247 434.3024 463.8705 473.2771 502.6137 515.6862 563.0560 658.9350 662.6645 686.5965 730.2429 739.6056 763.2171 784.0489 796.0776 812.2713 854.3337 868.6592 877.8779 881.8963 911.6363 913.0576 918.8178 935.6484 939.7142 951.1412 957.3920 967.5455 988.3821 1010.9048 1019.7856 1025.8885 1040.1412 1057.7260 1058.8386 1061.1139 1075.5227 1090.2372 1095.6038 1097.2654 1109.0504 1114.1192 1124.7913 1147.2170 1150.4709 1154.9744 1165.5820 1180.1938 1198.3109 1202.7517 1222.1511 1227.2331 1244.8186 1263.6036 1264.8196 1276.0413 1278.1150 1282.4907 1285.9473 1295.4205 1298.0072 1306.2787 1308.7009 1322.8327 1324.0543 1329.2622 1332.6689 1345.1221 1350.4099 1356.0950 1360.0747 1365.0979 1375.7990 1387.8394 1390.0977 1390.1377 1391.7508 1393.5892 1444.0158 1447.0214 1463.3907 1464.8754 1466.3337 1470.0394 1474.4558 1475.1559 1476.2200 1477.2158 1478.1727 1479.0925 1481.7394 1483.8971 1485.4450 1486.8155 1487.0144 1491.6516 1632.9379 2942.0451 2946.0711 2961.2000 2963.9157 2965.5036 2967.4737 2969.9641 2971.7372 2973.4282 2973.5838 2975.2052 2978.4765 2979.2675 2982.4813 2987.9536 2988.9005 3000.3387 3012.4883 3015.3811 3029.7515 3036.7666 3038.7204 3053.9647 3054.1298 3055.9767 3061.7282 3064.1166 3066.5804 3070.1576 3071.1897 3071.6306 3075.0397 3075.9807 3079.1618 3083.8577 3099.4241 3.5394 2.9920 2.4209 3.9824 3.2832 2.5959 3.0208 2.5702 2.8563 3.4835 2.7125 2.5687 2.1887 2.8334 2.5732 2.1588 1.1184 1.1599 1.2109 1.2710 1.3522 1.5100 1.4139 2.2155 2.3746 2.7596 3.1115 2.6780 2.9639 2.6609 2.6882 2.9107 2.7925 2.6777 2.7317 2.5056 2.8143 2.8118 2.9776 2.5720 2.4379 4.5673 1.7526 1.2044 2.4891 1.6731 1.6865 2.5984 2.0046 1.3360 2.6467 2.4209 1.6457 1.8671 1.2276 2.7001 1.6666 1.5369 1.7529 1.5314 1.5825 1.7174 2.4644 1.9797 1.7651 2.3386 2.2212 2.1828 1.5670 1.9259 1.8419 1.9178 2.3410 2.0589 1.9543 2.4519 2.3831 2.4615 2.4324 1.8119 1.6075 1.6795 1.3338 1.5187 1.3908 1.2607 1.2273 1.2831 1.2628 1.2658 1.2817 1.3127 1.2891 1.2999 1.2561 1.4296 1.3230 1.2970 1.3859 1.5045 1.5176 1.4644 1.7077 1.5613 1.2162 1.2265 1.2096 1.2120 1.2114 1.2103 1.0852 1.0801 1.0655 1.0596 1.0553 1.0508 1.0500 1.0567 1.0590 1.0442 1.0549 1.0469 1.0608 1.0479 1.0675 1.0801 1.0686 1.0526 9.7898 1.0800 1.0816 1.0602 1.0808 1.0396 1.0584 1.0505 1.0367 1.0393 1.0538 1.0436 1.0681 1.0647 1.0679 1.0545 1.0617 1.0618 1.0869 1.1002 1.0940 1.1023 1.0956 1.0992 1.0995 1.0980 1.0983 1.0990 1.0994 1.0996 1.0990 1.0988 1.0981 1.0994 1.1011 1.0986 1.1003 0.0001 0.0003 0.0013 0.0031 0.0044 0.0068 0.0098 0.0121 0.0158 0.0210 0.0215 0.0257 0.0261 0.0350 0.0441 0.0419 0.0274 0.0294 0.0319 0.0373 0.0405 0.0483 0.0467 0.0784 0.0963 0.1355 0.1664 0.1736 0.2094 0.2056 0.2352 0.2836 0.3002 0.2976 0.3463 0.3307 0.4189 0.4406 0.5562 0.6580 0.6308 1.2686 0.5506 0.3882 0.8542 0.6060 0.6297 1.0101 0.8620 0.5939 1.2018 1.1093 0.8058 0.9171 0.6106 1.3927 0.8671 0.8192 0.9467 0.8447 0.9108 1.0340 1.5100 1.2276 1.1251 1.5415 1.4672 1.4481 1.0680 1.3488 1.3026 1.3604 1.6965 1.5057 1.4568 1.9013 1.8584 1.9346 1.9470 1.4869 1.3600 1.4315 1.1738 1.3477 1.2698 1.1860 1.1568 1.2309 1.2154 1.2266 1.2488 1.2979 1.2797 1.3069 1.2675 1.4740 1.3666 1.3503 1.4502 1.6039 1.6305 1.5866 1.8611 1.7142 1.3563 1.3919 1.3772 1.3800 1.3824 1.3849 1.3332 1.3325 1.3443 1.3396 1.3368 1.3379 1.3449 1.3548 1.3597 1.3425 1.3581 1.3494 1.3722 1.3595 1.3878 1.4068 1.3922 1.3798 15.3803 5.5077 5.5310 5.4775 5.5938 5.3868 5.4911 5.4597 5.3942 5.4137 5.4898 5.4427 5.5826 5.5681 5.5967 5.5467 5.5885 5.6318 5.8115 5.8939 5.9168 5.9894 5.9608 6.0400 6.0425 6.0415 6.0660 6.0793 6.0915 6.1064 6.1077 6.1081 6.1180 6.1289 6.1508 6.1559 6.2279 0.0604 0.0105 0.3239 0.4731 1.0856 0.0302 0.2882 0.1468 0.1939 1.2324 0.0308 1.0614 1.2493 0.7528 0.1024 0.9626 0.1438 0.8708 0.0348 1.2530 0.7701 1.8032 1.8913 2.8040 0.4735 0.6900 1.9639 0.3857 1.9670 1.0953 0.1947 4.4747 3.2773 1.4028 3.1494 1.9185 1.7739 0.2280 3.5704 1.1801 4.1551 2.8100 0.0332 15.7104 1.0091 14.7305 7.7360 0.3922 2.9591 0.4687 1.0654 7.4895 4.7614 1.9555 3.2377 47.4978 11.2460 2.4366 6.5923 20.1922 3.2147 1.9531 10.6364 18.3466 1.8821 23.7237 0.4112 10.6182 8.8282 107.7754 4.5373 2.7057 39.1794 1.9022 85.7173 170.8781 6.8394 5.2470 5.1377 8.5559 9.1726 0.3691 6.0303 2.5560 2.5282 6.1192 1.8587 16.8611 9.4777 0.6391 0.3292 14.1893 23.7131 10.6808 2.4552 0.6348 1.2340 2.8094 3.6584 3.8281 4.5280 4.5721 27.4136 3.7838 15.4852 25.3269 8.5328 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