Gaussian 09 GINC-KIMIK2073 CBGUSER 000217158 EM64L-G09RevD.01 6-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 246.19869999999986 0 1 AuxInfo=1/0/N:20,14,18,10,15,11,17,13,19,7,4,9,6,12,5,8,16,3,2,1/CRV:7.3,8.3,9.3,14.3,16.3,17.3/rA:49ONCCCCCC3CCCC3C3CCC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s2s4;s3;s3;s2;s7;s9;s8;s8;s10;s11;s1s12;s13;s15;s16s17;s18;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s17;s18;s18;s19;s20;s20;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7463.inp" -scrdir="/scratch/" chk=000217158.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 000217158 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 16 14 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 15.9949146 14.0030740 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 0 2 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 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 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 17 17 18 18 18 19 20 20 20 16 49 5 6 9 4 5 7 8 6 21 22 23 24 25 26 10 27 28 12 13 11 29 30 14 31 32 15 33 34 16 35 17 36 37 38 39 18 40 41 19 19 42 20 43 44 45 46 47 48 1.3761 0.9875 1.498 1.502 1.5004 1.5578 1.5605 1.5491 1.5213 1.5437 1.1005 1.1045 1.1124 1.1049 1.1056 1.1111 1.5339 1.1115 1.1073 1.4007 1.4073 1.5372 1.1123 1.1141 1.5267 1.1087 1.1091 1.5331 1.109 1.1069 1.4023 1.0874 1.3968 1.0871 1.096 1.0963 1.0956 1.5354 1.1072 1.1068 1.4015 1.397 1.0906 1.5271 1.1075 1.1079 1.0829 1.0959 1.0958 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 5 5 6 4 4 4 5 5 7 3 3 3 6 6 21 2 2 2 3 3 23 2 2 2 4 4 25 3 3 3 10 10 27 3 3 12 2 2 2 11 11 29 7 7 7 14 14 31 9 9 9 15 15 33 8 8 16 8 8 17 10 10 10 37 37 38 11 11 11 18 18 40 1 1 12 13 13 19 15 15 15 20 20 43 16 16 17 18 18 18 46 46 47 1 2 2 2 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 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 49 6 9 9 5 7 8 7 8 8 6 21 22 21 22 22 3 23 24 23 24 24 4 25 26 25 26 26 10 27 28 27 28 28 12 13 13 11 29 30 29 30 30 14 31 32 31 32 32 15 33 34 33 34 34 16 35 35 17 36 36 37 38 39 38 39 39 18 40 41 40 41 41 12 19 19 19 42 42 20 43 44 43 44 44 17 45 45 46 47 48 47 48 48 112.1126 104.8612 111.7393 112.8305 102.4227 109.9302 111.4181 110.8075 113.582 108.5724 106.7163 111.768 110.805 111.4852 110.0481 106.073 108.1848 106.1277 112.1981 110.5935 112.359 107.2087 108.8274 112.2223 106.3841 111.7473 110.7106 106.8119 113.5938 108.6845 109.3886 109.6433 109.3757 105.8644 119.1623 121.662 119.1472 109.5444 107.7553 112.788 109.3183 110.7211 106.5839 111.5882 109.9592 109.8247 109.8052 109.7258 105.7728 111.0863 109.2843 110.2855 110.4116 110.1818 105.4407 118.8831 122.0199 119.0961 120.7633 120.3616 118.8748 111.1036 111.5798 111.7942 107.2863 107.4272 107.4143 111.3569 110.0104 110.1176 109.6662 109.7529 105.7857 114.9893 122.2962 122.7144 121.0228 119.6123 119.3649 111.7273 109.8855 109.7983 109.7334 109.7259 105.7985 117.4606 121.5416 120.9977 111.605 111.6436 111.1616 107.3914 107.3882 107.4216 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 49 49 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 5 5 5 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 4 4 4 5 5 5 8 8 8 4 4 5 5 7 7 3 3 3 21 21 21 22 22 22 3 3 3 27 27 27 28 28 28 3 3 13 13 3 3 12 12 2 2 2 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 8 8 35 35 8 8 36 36 11 11 11 40 40 40 41 41 41 1 1 12 12 13 13 42 42 15 15 15 43 43 43 44 44 44 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 12 19 3 23 24 3 23 24 4 25 26 4 25 26 11 29 30 11 29 30 6 21 22 6 21 22 6 21 22 2 23 24 2 23 24 2 23 24 10 27 28 10 27 28 10 27 28 12 13 12 13 12 13 2 25 26 2 25 26 2 25 26 14 31 32 14 31 32 14 31 32 16 35 16 35 17 36 17 36 15 33 34 15 33 34 15 33 34 37 38 39 37 38 39 37 38 39 18 40 41 18 40 41 18 40 41 1 19 1 19 19 42 19 42 20 43 44 20 43 44 20 43 44 17 45 17 45 16 45 16 45 46 47 48 46 47 48 46 47 48 179.981 -0.1054 -29.9306 88.7796 -154.4371 92.6157 -148.6742 -31.8909 18.6573 142.8631 -100.6636 -103.1785 21.0272 137.5005 169.8793 51.0456 -66.3152 -72.2516 168.9147 51.554 -16.6146 -138.7358 103.1881 101.2116 -20.9096 -138.9857 -138.3803 99.4985 -18.5776 28.9616 -86.8726 153.3721 -88.2392 155.9266 36.1713 149.2367 33.4025 -86.3528 -177.8352 -55.4954 59.6513 -65.3414 56.9984 172.145 60.0508 -177.6094 -62.4627 -45.5175 136.4434 -160.5646 21.3963 75.6859 -102.3531 -0.7053 -125.1917 115.8794 121.5939 -2.8924 -121.8213 -120.9953 114.5183 -4.4106 176.1753 54.0771 -61.9207 54.3672 -67.7309 176.2713 -61.304 176.5978 60.6 -179.0833 0.5897 -0.9943 178.6786 179.0947 -0.7188 1.0553 -178.7581 -175.2779 -53.2099 62.2606 -57.4156 64.6524 -179.8771 59.7122 -178.2198 -62.7493 179.4106 59.73 -60.5856 -58.4027 -178.0833 61.6011 57.4494 -62.2312 177.4532 -179.864 58.3348 -57.8792 58.7259 -63.0753 -179.2893 -57.3425 -179.1436 64.6423 -179.7439 0.343 0.5734 -179.3397 -0.4373 179.642 179.3789 -0.5419 -179.9472 58.0031 -57.9679 -57.9466 -179.9962 64.0328 57.857 -64.1926 179.8364 -179.6348 0.2688 0.272 -179.8243 -0.2248 179.8709 179.6961 -0.2081 60.1037 -60.096 179.9696 -177.7594 62.041 -57.8934 -61.9173 177.883 57.9486 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 294 294 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 49 49 49 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= 15931 NPrTT= 79113 LenC2= 13648 LenP2D= 42648. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 6.05D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 57 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00020 0.00146 0.00187 0.00244 0.00286 0.00319 0.00345 0.00366 0.00459 0.00508 0.00531 0.00909 0.01649 0.01799 0.02013 0.02056 0.02064 0.02079 0.02096 0.02117 0.02129 0.02168 0.02303 0.03352 0.03373 0.03449 0.03476 0.03551 0.03597 0.03926 0.04568 0.04692 0.04755 0.04799 0.04803 0.04938 0.05222 0.05331 0.05355 0.05470 0.05488 0.05497 0.05547 0.05553 0.05761 0.05970 0.06306 0.06934 0.07282 0.08043 0.08103 0.08279 0.08300 0.08384 0.08443 0.08936 0.09163 0.09520 0.10005 0.11919 0.12020 0.12194 0.12257 0.12270 0.12691 0.13216 0.14479 0.15320 0.15857 0.15872 0.15938 0.15979 0.15999 0.16005 0.16007 0.16025 0.16031 0.16199 0.17840 0.18299 0.20174 0.20648 0.21798 0.21964 0.22131 0.23127 0.23328 0.23502 0.23928 0.24923 0.25148 0.26035 0.26922 0.27110 0.28172 0.28877 0.29197 0.29382 0.29648 0.29795 0.30372 0.30990 0.31298 0.31697 0.32221 0.32387 0.32480 0.32561 0.32611 0.32707 0.32810 0.32819 0.32843 0.32886 0.32911 0.32935 0.32987 0.33035 0.33208 0.33519 0.33564 0.33913 0.34117 0.34142 0.34147 0.34159 0.34197 0.34538 0.34854 0.35087 0.35247 0.35695 0.36746 0.41673 0.41941 0.43729 0.45205 0.45786 0.47690 0.49122 0.50169 RFO step: Lambda=-1.17518949D-07. 1 2 3 0.00143284 0.00000137 0.00000000 0.00000544 0.00000541 0.00000541 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 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 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2.09637 2.09580 2.07462 2.09100 2.09108 2.08935 1.93179 1.87988 1.99024 2.03225 1.78648 1.88644 1.96355 1.92874 1.99593 1.89845 1.81780 1.96159 1.92030 1.96123 1.90616 1.89548 1.86557 1.90516 1.93866 1.96337 1.91742 1.87456 1.78529 1.96592 1.93887 1.93875 1.95898 1.87709 2.03957 1.88435 1.88275 1.89854 1.88927 1.86181 2.08706 2.13183 2.06271 1.97533 1.88113 1.94271 1.89794 1.90284 1.85972 1.95200 1.92115 1.91230 1.90519 1.91308 1.85772 1.96355 1.89404 1.91739 1.92105 1.90203 1.86313 2.10816 2.11759 2.05740 2.10757 2.09692 2.07869 1.94336 1.93690 1.94103 1.88027 1.88159 1.87788 1.97348 1.91035 1.91210 1.90527 1.90420 1.85466 2.03292 2.13957 2.11070 2.10946 2.08995 2.08378 1.97200 1.90390 1.90496 1.91195 1.91306 1.85422 2.06769 2.10950 2.10600 1.93734 1.93687 1.94672 1.87768 1.88098 1.88144 3.12952 -0.01024 0.33938 2.46727 -1.75215 2.62323 -1.53206 0.53171 -0.65163 1.43094 -2.74511 -2.91204 -0.82947 1.27766 2.98608 0.88660 -1.14679 -1.09066 3.09304 1.05966 -0.49505 -2.62256 1.54605 1.54122 -0.58628 -2.70086 -2.64556 1.51012 -0.60446 0.10786 -1.98297 2.21299 -1.89777 2.29459 0.20737 2.23641 0.14559 -1.94163 -3.09711 -0.95168 1.05421 -1.15533 0.99010 2.99599 1.04929 -3.08846 -1.08257 -0.61705 2.58617 -2.64551 0.55772 1.47239 -1.60757 0.70780 -1.39376 2.78718 2.83554 0.73398 -1.36827 -1.34310 2.83853 0.73629 3.11064 0.98958 -1.04759 0.97254 -1.14852 3.09749 -1.04408 3.11805 1.08087 -3.09398 0.05607 -0.01159 3.13846 3.09467 -0.04171 0.01389 -3.12250 -3.06672 -0.93675 1.09425 -0.97684 1.15313 -3.09906 1.04429 -3.10892 -1.07792 3.12636 1.03192 -1.05793 -1.02658 -3.12102 1.07231 1.00186 -1.09258 3.10076 -3.11292 1.04219 -0.98495 1.05567 -1.07241 -3.09955 -0.98199 -3.11007 1.14598 -3.13708 0.00271 -0.00366 3.13613 -0.00735 3.13710 3.12909 -0.00964 3.14018 1.00919 -1.00983 -1.01208 3.14012 1.12110 1.00779 -1.12320 3.14097 -3.13939 0.00213 0.00411 -3.13755 -0.00179 3.13987 3.13695 -0.00457 1.04626 -1.04089 -3.13905 -3.11046 1.08558 -1.01258 -1.08237 3.11366 1.01551 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000013 0.006802 0.001433 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.057885e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 17 17 18 18 18 19 20 20 20 16 49 5 6 9 4 5 7 8 6 21 22 23 24 25 26 10 27 28 12 13 11 29 30 14 31 32 15 33 34 16 35 17 36 37 38 39 18 40 41 19 19 42 20 43 44 45 46 47 48 1.4095 0.9893 1.4934 1.4803 1.475 1.5709 1.573 1.5742 1.5374 1.5381 1.105 1.1045 1.1056 1.1164 1.1218 1.1043 1.5452 1.1098 1.1095 1.4162 1.4224 1.5422 1.1085 1.125 1.5449 1.1089 1.1061 1.5451 1.1079 1.1087 1.4113 1.0941 1.4116 1.0945 1.1056 1.1066 1.1067 1.546 1.1103 1.1106 1.4146 1.4121 1.0958 1.544 1.1094 1.109 1.0979 1.1065 1.1066 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 5 5 6 4 4 4 5 5 7 3 3 3 6 6 21 2 2 2 3 3 23 2 2 2 4 4 25 3 3 3 10 10 27 3 3 12 2 2 2 11 11 29 7 7 7 14 14 31 9 9 9 15 15 33 8 8 16 8 8 17 10 10 10 37 37 38 11 11 11 18 18 40 1 1 12 13 13 19 15 15 15 20 20 43 16 16 17 18 18 18 46 46 47 1 2 2 2 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 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 49 6 9 9 5 7 8 7 8 8 6 21 22 21 22 22 3 23 24 23 24 24 4 25 26 25 26 26 10 27 28 27 28 28 12 13 13 11 29 30 29 30 30 14 31 32 31 32 32 15 33 34 33 34 34 16 35 35 17 36 36 37 38 39 38 39 39 18 40 41 40 41 41 12 19 19 19 42 42 20 43 44 43 44 44 17 45 45 46 47 48 47 48 48 110.6774 107.6886 114.0132 116.4073 102.3689 108.0922 112.5138 110.4837 114.3623 108.7659 104.1453 112.3957 110.0221 112.3811 109.2075 108.6043 106.8787 109.1589 111.0559 112.5259 109.8547 107.4063 102.276 112.6385 111.0901 111.0883 112.2426 107.5542 116.8484 107.9621 107.8808 108.7798 108.246 106.6812 119.5901 122.1377 118.1803 113.1928 107.7669 111.3074 108.749 109.0226 106.5515 111.8407 110.0667 109.5697 109.1567 109.62 106.4387 112.4951 108.5297 109.8593 110.0699 108.9739 106.7505 120.7912 121.3297 117.8775 120.7582 120.143 119.0981 111.3471 110.9759 111.21 107.7313 107.8093 107.5952 113.0793 109.4531 109.5491 109.1645 109.1011 106.2649 116.478 122.5883 120.9337 120.8616 119.7463 119.3918 112.9884 109.0861 109.1463 109.547 109.607 106.2406 118.4705 120.8657 120.6639 111.0036 110.9724 111.538 107.5845 107.7711 107.7993 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 49 49 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 5 5 5 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 4 4 4 5 5 5 8 8 8 4 4 5 5 7 7 3 3 3 21 21 21 22 22 22 3 3 3 27 27 27 28 28 28 3 3 13 13 3 3 12 12 2 2 2 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 8 8 35 35 8 8 36 36 11 11 11 40 40 40 41 41 41 1 1 12 12 13 13 42 42 15 15 15 43 43 43 44 44 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 16 16 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 12 19 3 23 24 3 23 24 4 25 26 4 25 26 11 29 30 11 29 30 6 21 22 6 21 22 6 21 22 2 23 24 2 23 24 2 23 24 10 27 28 10 27 28 10 27 28 12 13 12 13 12 13 2 25 26 2 25 26 2 25 26 14 31 32 14 31 32 14 31 32 16 35 16 35 17 36 17 36 15 33 34 15 33 34 15 33 34 37 38 39 37 38 39 37 38 39 18 40 41 18 40 41 18 40 41 1 19 1 19 19 42 19 42 20 43 44 20 43 44 20 43 44 17 45 17 45 16 45 16 45 46 47 48 46 47 48 46 47 179.3014 -0.5964 19.5939 141.5479 -100.2164 150.372 -87.6739 30.5618 -37.4439 81.8779 -157.3856 -166.8838 -47.562 73.1745 171.1843 50.8872 -65.6046 -62.4735 177.2294 60.7376 -28.3008 -150.209 88.6317 88.3488 -33.5593 -154.7186 -151.5338 86.558 -34.6012 6.0539 -113.7565 126.6341 -108.8631 131.3265 11.7171 128.0341 8.2237 -111.3857 -177.4354 -54.5187 60.4207 -66.1756 56.7411 171.6806 60.123 -176.9603 -62.0209 -35.3166 148.2318 -151.5633 31.9851 84.4107 -92.0409 40.575 -79.8302 159.7087 162.4928 42.0876 -78.3735 -76.922 162.6728 42.2117 178.2717 56.7526 -59.9657 55.7779 -65.7412 177.5405 -59.7747 178.7063 61.988 -177.251 3.225 -0.6595 179.8164 177.2958 -2.4054 0.7962 -178.905 -175.7473 -53.7058 62.6692 -56.0111 66.0305 -177.5946 59.7898 -178.1686 -61.7937 179.1412 59.1392 -60.5997 -58.8164 -178.8184 61.4427 57.4075 -62.5946 177.6666 -178.3858 59.6798 -56.4635 60.4492 -61.4851 -177.6285 -56.2997 -178.234 65.6226 -179.7473 0.1522 -0.2073 179.6923 -0.4278 179.7446 179.2765 -0.5511 179.885 57.7867 -57.8967 -58.019 179.8827 64.1994 57.7118 -64.3865 179.9301 -179.874 0.1256 0.2327 -179.7676 -0.0951 179.9053 179.7331 -0.2666 59.9337 -59.653 -179.867 -178.2269 62.1865 -58.0275 -62.0263 178.3871 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 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 0 246.19869999999986 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7.052702 7.783828 5.058309 4.163927 8.458162 9.120312 5.002602 2.487570 6.416446 6.618179 7.212247 9.492842 10.039070 0.000000 11.760717 5.230160 7.557843 6.843981 6.610196 5.350077 8.150964 8.853371 4.229198 9.114868 2.802326 9.649415 9.526156 9.865666 2.177687 10.925419 10.816496 1.109363 11.475371 2.181897 7.397349 7.068609 7.069674 6.751020 5.328933 4.800193 7.418530 8.836788 4.750624 4.405623 8.695903 9.928435 3.164177 2.553363 9.425874 9.182394 10.657421 10.438816 9.273828 3.092834 2.532177 11.424119 0.000000 11.632018 5.211670 7.658737 7.050522 6.549328 5.683907 8.526581 8.756810 4.247474 9.427270 2.804013 9.592732 9.251724 10.392782 2.178233 10.746723 10.443403 1.109047 11.151340 2.182436 7.793827 7.058850 6.734744 6.822628 5.974171 5.142255 7.979726 9.281193 4.437280 4.783094 8.919609 10.105983 2.609659 3.102648 9.506144 8.868025 11.130362 11.025441 9.947160 2.532428 3.092791 10.951031 1.774500 0.000000 2.747954 7.408337 5.497491 6.273802 6.346162 7.619348 6.144694 3.961302 8.702296 6.126834 9.806045 3.455859 3.452219 7.250611 11.127340 2.190845 2.186506 12.302240 1.097860 13.623885 6.534087 5.910529 5.908511 6.937353 8.280613 8.254673 7.227859 5.984150 8.641217 9.170003 6.538211 5.179300 9.545332 10.082072 4.335419 4.343923 7.508135 7.160066 8.200455 11.057133 11.483191 2.509879 12.507139 12.121285 0.000000 13.444567 6.638670 9.052724 8.778984 7.715789 7.355133 9.707527 10.201457 5.310228 10.300965 4.283985 11.249593 10.477932 11.121282 2.844853 12.404309 11.710245 2.198398 12.631185 1.106531 9.559495 8.967648 7.849156 7.655063 7.426069 7.087085 9.083304 10.608587 5.169633 5.503778 9.588103 11.050288 4.489515 4.799683 11.297048 9.864560 11.685442 11.916125 10.568170 2.618837 3.164121 12.060024 3.108545 2.548506 13.605765 0.000000 13.554510 6.650847 8.964382 8.610718 7.765116 7.096512 9.374457 10.282396 5.292905 10.011022 4.280836 11.295864 10.719805 10.624154 2.842203 12.558002 12.043545 2.198035 12.917389 1.106572 9.234913 8.973360 8.137442 7.587939 6.912010 6.839620 8.588572 10.216938 5.439879 5.174110 9.375914 10.884123 4.833435 4.460437 11.226914 10.147012 11.229862 11.369116 9.929902 3.164776 2.612180 12.491096 2.548366 3.108613 13.950234 1.785710 0.000000 13.981050 7.291432 9.714895 9.172864 8.554178 7.693189 10.337831 10.942736 6.083928 11.121618 4.777259 11.850381 11.416498 11.872921 3.540010 13.065478 12.673621 2.204477 13.461943 1.105653 9.820330 9.344071 8.828571 8.585589 7.701398 7.214999 9.624643 11.125683 6.232989 6.247264 10.537916 11.924164 4.966517 4.914527 11.738127 10.926254 12.545670 12.562880 11.251977 3.820092 3.816290 13.140738 2.529672 2.531360 14.459963 1.787094 1.787448 0.000000 0.989254 7.780460 5.782830 6.043217 7.000596 7.548003 6.345932 4.439633 9.220682 6.757569 10.136353 3.239397 4.694116 7.714761 11.599790 1.987501 3.932723 12.622579 2.534797 14.062094 5.959297 5.593264 6.852873 7.727322 8.178500 8.005103 7.342941 5.827356 9.430154 9.676463 7.439478 5.975291 9.865031 10.165398 3.540845 5.771853 8.205080 7.336742 8.580260 11.742065 11.963490 4.660766 12.630731 12.425413 2.383297 14.216367 14.395010 14.803573 0.000000 0.5789414 0.1214361 0.1121298 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= 240 241 241 241 241 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 15931 NPrTT= 79113 LenC2= 13375 LenP2D= 41512. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 6.36D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 243 244 244 244 244 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -831.656608815413 -831.806083075907 -0.149474260495 -832.104372182139 -0.298289106232 -832.101835478451 0.002536703688 -832.116729183305 -0.014893704855 -832.117413990023 -0.000684806718 -832.117437776385 -0.000023786361 -832.117443708426 -0.000005932041 -832.117814962917 -0.000371254491 -832.117819036335 -0.000004073418 -832.117818667596 0.000000368740 -832.117819207898 -0.000000540302 -832.117819215647 -0.000000007749 -832.117819215828 -0.000000000181 -832.117819215903 -0.000000000075 -832.117819215932 -0.000000000029 -832.117819216 16 8.283315588029e+02 -5.086138028228e+03 1.849660147854e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221436 IEndB= 221436 NGot= 402653184 MDV= 402515211 LenX= 402515211 LenY= 402448206 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -5.84991154e-01 1.83615556e-01 1.31159435e-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 8 7 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 -0.017105114 0.001530117 -0.020598631 -0.003213117 0.021177726 0.003638268 0.000023940 -0.004619246 -0.001790129 -0.004353670 -0.003713207 -0.006406163 0.000962801 -0.014941740 0.000489962 0.008401854 -0.013533842 0.001473304 0.003723550 0.004011595 -0.000241804 0.008619966 0.001639582 0.000070943 0.003616963 -0.013033896 0.001565205 -0.003249789 -0.000216265 0.001347843 -0.002785156 0.003306478 0.004391838 -0.002157420 -0.001384614 0.004723300 0.003847040 -0.000713050 0.005896996 -0.001420128 0.003401370 0.003701992 0.002333697 -0.003657919 -0.002873570 0.003055390 0.001940298 -0.001920362 -0.003820261 -0.003940106 0.010981614 0.000916375 0.000396052 0.000181670 0.002878696 0.000456101 0.000454942 0.006099990 0.000091421 -0.001254190 -0.000268187 0.003789530 -0.001050558 -0.000417057 -0.000210866 0.001377301 -0.003208510 0.003057218 -0.001236889 0.004430446 -0.002122980 -0.001374574 0.000980330 0.000446370 0.003546273 -0.001572265 0.002443645 -0.003317718 -0.004467452 0.000683333 0.000788190 -0.002006529 -0.000221584 -0.000252099 0.000561440 -0.001749262 -0.002875198 0.004291108 0.001059604 -0.002069572 -0.000090908 0.002036619 -0.000148090 0.001523595 0.000258661 -0.000892732 -0.001905590 0.001485744 0.001572877 0.000334111 0.001811558 -0.001210140 0.000372808 0.000615698 -0.004227036 0.002972166 -0.000207477 0.003112109 -0.002140511 0.003337398 0.005465187 -0.003483801 0.001842276 -0.005384719 0.007075955 0.001360526 -0.000908682 0.000429020 -0.000724588 0.001903201 -0.000327655 0.001546286 -0.001913075 -0.001106387 -0.001159932 0.003425772 -0.001158338 0.000200165 -0.001064735 -0.000678750 -0.000543918 0.001024328 -0.009320270 -0.002568340 0.000315987 -0.000451525 0.000841306 0.006803205 -0.002825870 0.005308032 -0.003494388 0.006819304 -0.000554388 -0.001808381 -0.000736288 -0.000257489 0.000061129 0.021177726 0.004584889 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -832.132023245290 -832.132053206484 -0.000029961194 -832.132086969157 -0.000033762673 -832.132088494213 -0.000001525056 -832.132089322771 -0.000000828558 -832.132090232886 -0.000000910115 -832.132090374308 -0.000000141421 -832.132090376525 -0.000000002217 -832.132090376594 -0.000000000070 -832.132090376618 -0.000000000024 -832.132090377 10 8.276562578879e+02 -5.013743396472e+03 1.813853700797e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221436 IEndB= 221436 NGot= 402653184 MDV= 402515211 LenX= 402515211 LenY= 402448206 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 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 -18.789009 -13.974320 -9.963990 -9.914069 -9.910875 -9.908697 -9.908334 -9.906963 -9.906285 -9.905030 -9.894875 -9.894272 -9.888211 -9.886361 -9.885621 -9.884374 -9.884163 -9.881920 -9.877851 -9.877088 -0.965758 -0.837090 -0.775432 -0.735340 -0.713892 -0.690446 -0.676244 -0.669983 -0.655120 -0.641959 -0.605961 -0.584870 -0.561271 -0.550078 -0.533919 -0.524239 -0.510554 -0.503662 -0.496169 -0.463530 -0.441966 -0.426900 -0.422190 -0.416441 -0.411988 -0.404280 -0.386782 -0.379949 -0.375918 -0.371751 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15.955584 15.954861 15.953040 15.954317 15.957071 15.956082 15.958970 15.958334 15.958239 15.957376 15.957637 15.957725 2.580891 1.648515 1.518294 1.428022 1.357773 1.384804 1.518611 1.676705 1.444758 1.540062 1.429104 1.460833 1.569774 1.429770 1.565913 1.356121 1.230720 1.417442 1.360820 1.250347 1.392118 1.194075 0.987186 0.904193 1.375664 1.031717 0.988961 1.234017 1.082468 1.119450 1.070020 1.079869 1.211022 1.208170 1.304911 1.438755 1.282120 1.238629 1.208172 1.197935 1.379912 1.488851 1.284425 1.501275 1.336777 1.352911 1.153657 1.251611 1.254230 1.078444 1.335323 1.447571 1.353934 1.218523 1.626484 1.657570 1.407912 1.609134 1.473379 1.171053 1.225773 1.166260 1.027004 1.033217 1.408337 1.330739 1.138346 1.274322 1.272362 1.295371 1.143216 1.231355 1.206617 1.014313 1.190338 1.352413 1.212550 1.245218 1.212788 1.383791 1.263654 1.411642 1.124294 1.272308 1.121692 1.047409 1.117849 1.007194 1.268896 1.238003 1.343050 1.395621 1.311274 1.367261 1.267312 1.384783 1.301445 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2.759373 2.807064 2.751786 3.121269 3.110594 2.866353 2.878808 3.187373 3.913295 5.031824 57.406981 57.411790 57.413737 57.406109 57.405272 57.411636 57.410525 57.401868 57.396079 57.396936 57.384175 57.385904 57.375131 57.382800 57.393495 57.398961 57.399986 57.384216 80.071688 105.845558 8.276562578879D+02 PT30876.100S Thu Dec 7 01:15:06 2017 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 O N 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 -0.434680 -0.057825 0.220081 -0.546410 -0.552414 -0.424725 -0.431727 0.457901 -0.357875 -0.363659 -0.383648 -0.532952 -0.426968 -0.718230 -0.351612 0.291054 -0.216892 -0.357436 -0.445775 -0.709407 0.221321 0.244932 0.232702 0.211343 0.201416 0.232725 0.197720 0.216860 0.203711 0.172741 0.186826 0.228723 0.212384 0.190990 0.268566 0.251278 0.220203 0.214886 0.211322 0.188990 0.187198 0.224238 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0.55696 0.87839 0.82877 0.91992 0.15945 0.18966 0.15653 1.17426 0.81435 0.72395 0.69213 0.91257 0.87049 0.91536 0.22381 0.14490 0.22790 1.17431 0.81424 0.72362 0.61666 0.85825 0.90401 0.88839 0.04097 0.16822 0.15456 1.17447 0.81393 0.77362 0.33630 0.85216 0.83318 0.83846 0.03656 0.13438 -0.07395 1.17441 0.81410 0.75425 0.52571 0.86594 0.80518 0.93200 0.06361 0.16884 0.11612 1.17431 0.81428 0.72461 0.60712 0.85205 0.90673 0.88998 0.04672 0.18257 0.15674 1.17432 0.81414 0.74255 0.55492 0.89067 0.84880 0.89721 0.20109 0.24462 0.04961 1.17426 0.81436 0.72494 0.68431 0.88365 0.91006 0.90497 0.16786 0.22093 0.21043 0.51470 0.27797 0.51274 0.25063 0.51850 0.24806 0.51589 0.29978 0.51254 0.31563 0.51748 0.25237 0.51478 0.28341 0.51433 0.28280 0.51674 0.27431 0.51066 0.32327 0.51518 0.29392 0.51423 0.25693 0.51163 0.28176 0.51566 0.28307 0.51363 0.22411 0.51800 0.24766 0.51124 0.27155 0.51069 0.27792 0.51101 0.28177 0.51339 0.30171 0.51309 0.30426 0.51643 0.26158 0.51407 0.29233 0.51409 0.28893 0.51333 0.26716 0.51088 0.27921 0.51095 0.27991 0.51135 0.27301 0.48552 0.16152 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 O N 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 -0.442661 -0.057423 0.255698 -0.525371 -0.494149 -0.415429 -0.449900 0.443548 -0.363153 -0.367027 -0.385786 -0.513174 -0.424845 -0.699723 -0.343226 0.280883 -0.220169 -0.355111 -0.417945 -0.695779 0.207335 0.236624 0.233439 0.184333 0.171829 0.230148 0.201809 0.202874 0.208949 0.166075 0.190898 0.228837 0.206605 0.201272 0.262254 0.234334 0.217216 0.211395 0.207225 0.184896 0.182649 0.221996 0.193601 0.196986 0.219514 0.209911 0.209139 0.215640 0.352961 0.00000 -2.86724981e-01 1.48903950e-01 3.93388419e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7288 0.3785 0.9999 1.2939 -112.3123 -122.7364 -122.7333 9.9198 -4.7935 -2.7412 6.9483 -3.4757 -3.4726 9.9198 -4.7935 -2.7412 -122.1588 -18.5980 17.6337 -41.6804 -79.7077 11.7931 0.9996 -0.1697 2.0507 6.0370 -10054.7929 -1963.2432 -914.0615 -79.9983 -87.6733 -422.8560 -80.8570 -94.0779 -132.2003 -1831.4002 -1964.7053 -492.3152 -54.7069 -8.7660 -205.8878 0 -832.1320904 9.108E-9 1.85E-5 5.1659173,-2.5841061,-2.5818112,7.3751626,-3.5638181,-2.0379945 C01 [X(C18H29N1O1)] -0.286725 0.1489039 0.3933884 @ 0.000019000 0.000014824 0.000026987 0.000073041 -0.000000641 -0.000068112 -0.000029863 0.000022303 0.000011605 0.000001823 0.000022269 0.000025087 0.000063239 0.000061093 0.000000595 -0.000080054 -0.000014578 -0.000015729 -0.000030778 -0.000023883 -0.000012632 -0.000028865 -0.000025660 -0.000006546 0.000011424 -0.000008282 0.000047302 0.000007659 0.000055424 0.000001488 -0.000017755 -0.000002111 -0.000010220 0.000026562 0.000023488 0.000009233 0.000000456 -0.000011602 0.000015425 -0.000004281 -0.000028770 0.000004116 0.000007639 0.000018630 0.000017179 -0.000010198 -0.000005953 0.000002740 -0.000002323 0.000011331 -0.000019229 0.000001844 -0.000010300 -0.000001794 0.000002864 -0.000010242 -0.000003771 0.000001306 0.000007280 -0.000000952 0.000001432 0.000002651 0.000010551 0.000006840 0.000004034 -0.000009151 -0.000011003 -0.000010515 -0.000010397 -0.000030149 -0.000038036 0.000002327 -0.000007380 -0.000023731 0.000008373 0.000008691 -0.000003387 -0.000004089 0.000002391 0.000004650 -0.000010717 0.000007469 -0.000005198 -0.000004106 0.000026206 0.000003603 0.000015387 -0.000005768 -0.000014040 -0.000009024 0.000000864 -0.000001997 0.000017704 -0.000009840 0.000018263 -0.000005956 -0.000009840 0.000004575 0.000000025 -0.000000691 -0.000006794 0.000003312 0.000001126 0.000002068 -0.000000402 -0.000006577 -0.000008488 -0.000011738 0.000008385 -0.000002446 -0.000002736 0.000009117 -0.000000684 0.000012514 -0.000007960 -0.000000410 0.000007973 0.000006891 0.000002714 -0.000005064 0.000005803 -0.000012344 0.000005814 0.000004628 -0.000001280 -0.000007492 0.000001153 -0.000002844 0.000005976 -0.000005295 -0.000001137 -0.000009002 0.000008385 0.000008017 -0.000006333 -0.000004989 0.000002385 -0.000013089 0.000004553 -0.000015130 0.000002613 -0.000008614 0.000003587 0.000001919 -0.000008568 -0.000002704 -0.000007967 246.19869999999986 AuxInfo=1/0/N:20,14,18,10,15,11,17,13,19,7,4,9,6,12,5,8,16,3,2,1/CRV:7.3,8.3,9.3,14.3,16.3,17.3/rA:49ONCCCCCC3CCCC3C3CCC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s2s4;s3;s3;s2;s7;s9;s8;s8;s10;s11;s1s12;s13;s15;s16s17;s18;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s17;s18;s18;s19;s20;s20;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000217158 EM64L-G09RevD.01 7-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C18H29NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.19869999999986 0 1 AuxInfo=1/0/N:20,14,18,10,15,11,17,13,19,7,4,9,6,12,5,8,16,3,2,1/CRV:7.3,8.3,9.3,14.3,16.3,17.3/rA:49ONCCCCCC3CCCC3C3CCC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s2s4;s3;s3;s2;s7;s9;s8;s8;s10;s11;s1s12;s13;s15;s16s17;s18;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s17;s18;s18;s19;s20;s20;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24532.inp" -scrdir="/scratch/" chk=000217158-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 000217158 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 16 14 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 15.9949146 14.0030740 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 0 2 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 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| 0.000206 0.000047 0.068446 0.024697 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.938194e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1540.1013347111 258 596 258 76 76 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.19869999999986 AuxInfo=1/0/N:20,14,18,10,15,11,17,13,19,7,4,9,6,12,5,8,16,3,2,1/CRV:7.3,8.3,9.3,14.3,16.3,17.3/rA:49ONCCCCCC3CCCC3C3CCC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s2s4;s3;s3;s2;s7;s9;s8;s8;s10;s11;s1s12;s13;s15;s16s17;s18;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s17;s18;s18;s19;s20;s20;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.955441 0.000000 4.948323 2.463450 0.000000 5.112567 2.350626 1.570877 0.000000 6.239357 1.493423 1.572952 2.449571 0.000000 6.631173 1.480327 2.452433 1.538123 2.401069 0.000000 5.512704 3.481382 1.574180 2.545892 2.585576 3.204253 0.000000 3.712887 3.666548 1.537404 2.584718 2.613977 3.793997 2.529583 0.000000 8.410536 1.475010 3.756474 3.733618 2.489745 2.511820 4.466965 5.000259 0.000000 6.071371 4.448196 2.657587 3.982487 3.224449 4.537488 1.545192 3.110376 5.202204 0.000000 9.304566 2.519104 4.951717 4.502058 3.863845 3.089003 5.732800 6.174823 1.542230 6.636420 0.000000 2.398437 4.661654 2.553331 2.959979 3.872940 4.437775 3.302335 1.416207 6.091941 4.037871 7.099907 0.000000 4.218575 4.324767 2.591053 3.861740 3.039246 4.843432 3.412183 1.422433 5.464311 3.387056 6.748234 2.435489 0.000000 7.042538 5.652920 4.008617 5.095113 4.597878 5.541686 2.559380 4.528438 6.240730 1.544879 7.616843 5.233811 4.853278 0.000000 10.784090 3.886342 6.283045 5.980455 5.046758 4.538656 6.916904 7.520800 2.566941 7.637834 1.545092 8.538984 7.955942 8.501028 0.000000 1.409540 5.911105 3.859079 4.342387 5.035650 5.805108 4.530452 2.458411 7.323121 4.967374 8.338395 1.411317 2.810757 6.104092 9.763098 0.000000 3.742329 5.650014 3.885278 4.999649 4.429036 6.120248 4.612908 2.463654 6.811367 4.458602 8.041517 2.813412 1.411577 5.784806 9.258499 2.428935 0.000000 11.794739 5.097032 7.523994 6.985816 6.397861 5.520587 8.207922 8.747617 3.952036 9.051414 2.578776 9.647495 9.266951 9.891190 1.545972 10.870911 10.534963 0.000000 2.477027 6.345582 4.399703 5.212034 5.278882 6.543644 5.090317 2.863450 7.651168 5.162720 8.772309 2.458729 2.455964 6.364918 10.102364 1.414579 1.412148 11.291397 0.000000 13.245416 6.431033 8.841631 8.420843 7.621467 6.939047 9.430991 10.077785 5.143232 10.139595 3.958467 11.053738 10.499654 10.893320 2.576485 12.270739 11.774844 1.543969 12.617695 0.000000 4.981641 3.335319 2.238574 1.104953 3.398833 2.209301 2.624686 3.089621 4.609322 4.149795 5.291417 3.080891 4.480421 5.009386 6.744022 4.444815 5.506269 7.674117 5.510412 9.109373 0.000000 4.699242 2.721950 2.208054 1.104452 2.930345 2.168734 3.473789 2.666013 4.156219 4.805908 4.742154 2.786920 3.873347 6.026333 6.273462 4.016691 4.832174 7.166720 4.908219 8.651497 1.794271 0.000000 6.198502 2.129893 2.242546 3.178496 1.105604 3.271793 3.419889 2.663421 2.970915 3.792445 4.267629 3.972977 2.629652 5.267466 5.371494 4.912950 3.910701 6.712536 4.905718 7.894108 4.194697 3.332627 0.000000 6.984713 2.162099 2.216608 3.258457 1.116398 3.015218 2.551428 3.290206 2.589831 2.779998 4.113397 4.609944 3.516179 3.999717 5.049434 5.743060 4.912132 6.509864 5.885920 7.587064 4.039340 3.932545 1.790858 0.000000 7.238557 2.174433 2.874260 2.205872 2.877071 1.121784 3.052202 4.362496 2.750743 4.341681 3.358524 5.024685 5.414644 5.074297 4.603649 6.430134 6.739075 5.608631 7.190161 6.926779 2.476583 3.095312 3.909994 3.108695 0.000000 7.084666 2.141825 3.429520 2.207103 3.350881 1.104331 4.250751 4.615585 2.904932 5.628640 2.905460 5.075575 5.692808 6.599961 4.387907 6.395362 6.894055 5.090187 7.213216 6.583623 2.705051 2.435867 4.067561 4.027925 1.795891 0.000000 6.468645 3.290759 2.187967 2.700862 2.768557 2.848636 1.109794 3.480760 4.026944 2.173336 5.203175 4.247208 4.378422 2.757195 6.296257 5.548183 5.650679 7.552337 6.161644 8.729413 2.719227 3.774882 3.791714 2.543544 2.337950 3.870722 0.000000 4.965526 4.286457 2.186695 2.749709 3.527452 3.708107 1.109528 2.756285 5.382311 2.166158 6.526576 3.033067 3.818851 2.780832 7.783830 4.207290 4.805349 8.990086 4.983277 10.266658 2.403334 3.598523 4.307563 3.641552 3.549075 4.628148 1.780337 0.000000 8.694033 2.098139 4.151937 4.427536 2.649456 3.431771 4.939109 5.185477 1.108471 5.416303 2.169364 6.397309 5.360309 6.538427 2.768173 7.509275 6.650404 4.224259 7.635391 5.237127 5.395513 4.741900 2.747189 2.641523 3.759493 3.869907 4.653295 5.937428 0.000000 8.840812 2.155766 3.963191 4.065134 2.825999 2.821459 4.265886 5.345079 1.125029 4.880724 2.185226 6.465456 5.834228 5.691938 2.809186 7.747575 7.231034 4.238341 8.097188 5.262729 4.772332 4.725306 3.520383 2.512658 2.598338 3.364388 3.617556 5.209426 1.790227 0.000000 6.784950 4.161915 2.899183 4.305706 2.882408 4.577709 2.189343 3.466355 4.678786 1.108937 6.186358 4.641695 3.460214 2.177328 7.043035 5.561916 4.627086 8.520981 5.574171 9.514906 4.702386 5.095580 3.336877 2.152406 4.410101 5.679402 2.549815 3.091413 4.718523 4.328402 0.000000 5.393161 4.997670 2.914241 4.336944 3.641078 5.153041 2.180866 2.776820 5.894362 1.106142 7.338663 3.589451 2.782712 2.181239 8.403128 4.258782 3.610189 9.818948 4.285488 10.943347 4.515539 4.974924 3.951765 3.400126 5.141297 6.215482 3.089478 2.507312 6.006728 5.726545 1.774132 0.000000 9.074254 2.717040 5.127189 4.585789 4.076556 3.361934 6.156389 6.157534 2.166090 7.111259 1.107910 6.999861 6.691198 8.232060 2.188528 8.148467 7.884883 2.837845 8.558861 4.272522 5.452770 4.561844 4.263881 4.559391 3.932570 2.998539 5.786897 6.901387 2.524800 3.095208 6.692660 7.686602 0.000000 9.280974 2.806470 5.032257 4.304403 4.234880 2.802562 5.684607 6.349178 2.183924 6.756893 1.108735 7.125639 7.124420 7.619291 2.174992 8.430648 8.429368 2.788461 9.029123 4.231541 4.907267 4.611460 4.833328 4.517253 2.902566 2.381540 5.042724 6.346048 3.090761 2.528647 6.458936 7.516901 1.778991 0.000000 2.568306 4.736943 2.774312 2.636219 4.221916 4.173650 3.379940 2.194107 6.189157 4.414587 7.050799 1.094121 3.442090 5.445092 8.539357 2.152430 3.906822 9.546893 3.431835 10.997933 2.421161 2.478563 4.534680 4.982591 4.701144 4.683040 4.156402 2.877003 6.667772 6.525955 5.122805 4.160976 6.975919 6.908579 0.000000 5.313043 4.105587 2.812816 4.222418 2.713161 4.896450 3.542259 2.187451 5.010870 3.260352 6.385640 3.433824 1.094532 4.743755 7.445634 3.905086 2.166392 8.830764 3.438328 9.962557 4.965313 4.361023 2.141313 2.953117 5.398690 5.801200 4.365117 4.210428 4.737197 5.331131 2.981827 2.819986 6.397995 6.888728 4.361433 0.000000 7.629393 6.453009 4.847418 6.068326 5.288966 6.503678 3.525959 5.190875 6.948349 2.202820 8.383288 5.942724 5.245084 1.105576 9.169898 6.651354 6.040889 10.610603 6.711105 11.531071 6.053097 6.952181 5.815651 4.590643 6.066640 7.583202 3.783121 3.790116 7.108167 6.379408 2.526340 2.523228 9.003807 8.477832 6.284079 5.023518 0.000000 6.664585 6.197873 4.315522 5.223020 5.208914 5.861452 2.816732 4.697618 6.935048 2.198898 8.238010 5.108622 5.187604 1.106593 9.222864 5.911607 5.982690 10.550717 6.324444 11.622704 4.918089 6.125510 5.909028 4.787050 5.394632 6.861630 3.100488 2.581226 7.333586 6.433244 3.105132 2.551374 8.814521 8.129312 5.184157 5.297504 1.786629 0.000000 7.843362 5.546568 4.310237 5.205426 4.708822 5.368391 2.831931 5.139829 5.933770 2.201963 7.229146 5.903818 5.580333 1.106729 7.999410 6.917012 6.646276 9.352236 7.263537 10.284553 5.102345 6.231531 5.513609 3.994018 4.709751 6.386453 2.572586 3.165741 6.316067 5.224162 2.541817 3.108934 7.961734 7.163748 5.994792 5.381651 1.787626 1.786008 0.000000 10.983181 4.158766 6.520952 6.425526 5.125284 5.101060 7.234242 7.632111 2.809781 7.793605 2.182382 8.741913 7.872094 8.736763 1.110320 9.882611 9.123865 2.179415 10.069823 2.803322 7.294743 6.656547 5.242879 5.085509 5.274912 5.068728 6.723926 8.177858 2.551470 3.165762 7.081767 8.485330 2.531029 3.093064 8.874866 7.256083 9.308531 9.537666 8.307615 0.000000 11.123698 4.186049 6.406077 6.202107 5.206821 4.729951 6.790792 7.746863 2.786013 7.415718 2.183848 8.808275 8.197014 8.105052 1.110620 10.080951 9.552888 2.178813 10.431853 2.800023 6.873132 6.671064 5.670823 4.992497 4.534217 4.724916 6.050186 7.673085 3.067901 2.562954 6.800778 8.276405 3.103305 2.544515 8.792912 7.641067 8.739802 8.855521 7.490238 1.776806 0.000000 4.640031 6.335202 4.763430 5.964852 5.065465 6.972933 5.437150 3.452853 7.364624 5.050525 8.628208 3.909200 2.174456 6.328797 9.742634 3.423326 1.095800 11.053160 2.171137 12.216949 6.533906 5.804367 4.399197 5.429723 7.583186 7.762421 6.447758 5.722993 7.052702 7.783828 5.058310 4.163927 8.458162 9.120312 5.002602 2.487571 6.416446 6.618179 7.212247 9.492842 10.039071 0.000000 11.760717 5.230160 7.557842 6.843980 6.610196 5.350076 8.150964 8.853371 4.229197 9.114868 2.802325 9.649415 9.526156 9.865666 2.177686 10.925418 10.816495 1.109363 11.475370 2.181897 7.397348 7.068608 7.069674 6.751019 5.328933 4.800192 7.418529 8.836788 4.750624 4.405622 8.695903 9.928434 3.164176 2.553363 9.425874 9.182392 10.657421 10.438816 9.273828 3.092834 2.532176 11.424118 0.000000 11.632018 5.211669 7.658736 7.050522 6.549328 5.683906 8.526580 8.756809 4.247473 9.427269 2.804012 9.592732 9.251724 10.392781 2.178233 10.746723 10.443402 1.109047 11.151340 2.182436 7.793826 7.058849 6.734744 6.822628 5.974170 5.142255 7.979726 9.281193 4.437280 4.783093 8.919609 10.105982 2.609659 3.102648 9.506144 8.868024 11.130362 11.025441 9.947159 2.532428 3.092790 10.951031 1.774500 0.000000 2.747954 7.408337 5.497492 6.273803 6.346162 7.619348 6.144695 3.961302 8.702297 6.126835 9.806046 3.455859 3.452219 7.250611 11.127340 2.190846 2.186506 12.302241 1.097861 13.623886 6.534087 5.910529 5.908511 6.937354 8.280613 8.254673 7.227859 5.984150 8.641217 9.170003 6.538211 5.179300 9.545332 10.082072 4.335419 4.343923 7.508135 7.160066 8.200455 11.057134 11.483192 2.509879 12.507139 12.121285 0.000000 13.444567 6.638669 9.052723 8.778983 7.715789 7.355133 9.707527 10.201457 5.310227 10.300965 4.283984 11.249593 10.477932 11.121282 2.844852 12.404308 11.710245 2.198398 12.631184 1.106531 9.559494 8.967648 7.849156 7.655062 7.426069 7.087084 9.083304 10.608587 5.169633 5.503776 9.588103 11.050287 4.489514 4.799683 11.297048 9.864559 11.685442 11.916124 10.568170 2.618836 3.164120 12.060024 3.108545 2.548506 13.605765 0.000000 13.554511 6.650847 8.964382 8.610717 7.765117 7.096512 9.374457 10.282396 5.292905 10.011023 4.280836 11.295864 10.719805 10.624154 2.842203 12.558002 12.043545 2.198035 12.917388 1.106572 9.234913 8.973360 8.137443 7.587939 6.912010 6.839620 8.588572 10.216938 5.439879 5.174109 9.375914 10.884122 4.833435 4.460437 11.226914 10.147011 11.229862 11.369116 9.929903 3.164775 2.612179 12.491097 2.548366 3.108613 13.950234 1.785709 0.000000 13.981050 7.291432 9.714895 9.172864 8.554179 7.693189 10.337831 10.942737 6.083928 11.121618 4.777260 11.850382 11.416498 11.872921 3.540010 13.065478 12.673622 2.204477 13.461943 1.105654 9.820330 9.344071 8.828572 8.585589 7.701399 7.214999 9.624643 11.125683 6.232990 6.247264 10.537916 11.924164 4.966517 4.914528 11.738127 10.926254 12.545671 12.562880 11.251977 3.820092 3.816290 13.140738 2.529672 2.531360 14.459963 1.787095 1.787448 0.000000 0.989253 7.780460 5.782829 6.043217 7.000595 7.548003 6.345932 4.439633 9.220682 6.757569 10.136352 3.239396 4.694115 7.714760 11.599790 1.987501 3.932723 12.622579 2.534796 14.062094 5.959297 5.593263 6.852872 7.727321 8.178499 8.005103 7.342940 5.827356 9.430153 9.676463 7.439478 5.975291 9.865030 10.165397 3.540844 5.771853 8.205079 7.336742 8.580260 11.742065 11.963490 4.660765 12.630730 12.425412 2.383296 14.216366 14.395010 14.803573 0.000000 C18H29NO 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 0 246.19869999999986 AuxInfo=1/0/N:20,14,18,10,15,11,17,13,19,7,4,9,6,12,5,8,16,3,2,1/CRV:7.3,8.3,9.3,14.3,16.3,17.3/rA:49ONCCCCCC3CCCC3C3CCC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s2s4;s3;s3;s2;s7;s9;s8;s8;s10;s11;s1s12;s13;s15;s16s17;s18;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s17;s18;s18;s19;s20;s20;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5789414 0.1214361 0.1121298 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= 15931 NPrTT= 79113 LenC2= 13375 LenP2D= 41512. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 6.36D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 242 242 242 243 244 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -831.689762909454 -831.830277182600 -0.140514273146 -832.118083324354 -0.287806141754 -832.116710639372 0.001372684982 -832.131343561028 -0.014632921656 -832.131956027843 -0.000612466815 -832.131981564187 -0.000025536344 -832.131986641405 -0.000005077218 -832.132054289614 -0.000067648208 -832.132054411723 -0.000000122109 -832.132054557600 -0.000000145877 -832.132054611905 -0.000000054305 -832.132054618381 -0.000000006476 -832.132054618718 -0.000000000337 -832.132054618751 -0.000000000033 -832.132054618761 -0.000000000010 -832.132054619 16 8.276564267909e+02 -5.013743515592e+03 1.813853699471e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072898. IVT= 221872 IEndB= 221872 NGot= 939524096 MDV= 381138059 LenX= 381138059 LenY= 381071054 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= 33411 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523344 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566865285. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 2.78D+02 6.46D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 6.30D+01 1.61D+00. 147 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 1.57D-01 3.56D-02. 146 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 4.11D-05 6.38D-04. 65 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 3.31D-09 5.02D-06. 4 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 2.34D-13 4.50D-08. 2 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 2.99D-16 1.25D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 658 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 257.506 21.914 171.460 -5.054 5.675 184.311 364.137 54.241 274.276 -2.201 17.673 363.268 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4614.400S Thu Dec 7 01:34:26 2017 -18.78902 -13.97435 -9.96399 -9.91406 -9.91087 -9.90870 -9.90833 -9.90696 -9.90629 -9.90503 -9.89487 -9.89427 -9.88820 -9.88635 -9.88562 -9.88437 -9.88416 -9.88192 -9.87785 -9.87709 -0.96576 -0.83709 -0.77543 -0.73534 -0.71389 -0.69044 -0.67624 -0.66999 -0.65512 -0.64196 -0.60596 -0.58487 -0.56127 -0.55008 -0.53392 -0.52424 -0.51055 -0.50366 -0.49617 -0.46353 -0.44197 -0.42690 -0.42219 -0.41644 -0.41199 -0.40428 -0.38678 -0.37995 -0.37591 -0.37175 -0.36302 -0.35961 -0.35307 -0.34615 -0.34279 -0.33658 -0.33012 -0.32671 -0.32065 -0.31385 -0.31093 -0.30221 -0.29874 -0.29240 -0.29106 -0.28550 -0.28311 -0.27965 -0.27417 -0.27110 -0.26726 -0.26544 -0.26059 -0.21656 -0.19294 -0.14909 -0.03515 -0.02210 0.03510 0.07520 0.07914 0.08937 0.09313 0.09449 0.09657 0.10272 0.10700 0.11038 0.11808 0.11936 0.11999 0.13264 0.13906 0.14224 0.14586 0.14743 0.15454 0.15815 0.16103 0.16266 0.16447 0.17078 0.17707 0.17884 0.18147 0.18294 0.18398 0.18800 0.18930 0.19370 0.20141 0.21066 0.21264 0.22089 0.22619 0.22741 0.22863 0.23364 0.23821 0.24154 0.25105 0.25402 0.25733 0.25853 0.27326 0.27612 0.27916 0.28083 0.28489 0.29530 0.29716 0.30760 0.31086 0.31425 0.32069 0.32583 0.32807 0.33448 0.34391 0.34684 0.35909 0.35992 0.36586 0.36635 0.37696 0.37745 0.38424 0.39551 0.39721 0.39914 0.40709 0.41339 0.42085 0.42870 0.43459 0.44170 0.44294 0.44705 0.46439 0.47072 0.47657 0.48270 0.49468 0.50122 0.50570 0.51504 0.52423 0.52941 0.54710 0.55420 0.55607 0.58256 0.59780 0.61819 0.62136 0.64759 0.65294 0.66970 0.67466 0.70496 0.71083 0.72045 0.72649 0.75196 0.77487 0.79826 0.82001 0.85600 0.86707 0.87464 0.88369 0.89817 0.90478 0.91980 0.94366 0.95129 0.95602 0.96581 0.97268 0.98568 0.99902 1.00644 1.01222 1.02102 1.02865 1.04427 1.04821 1.07026 1.07853 1.08484 1.08623 1.08987 1.11324 1.11508 1.12461 1.14489 1.15073 1.16422 1.16614 1.18109 1.19074 1.20539 1.21265 1.23600 1.24179 1.25791 1.26869 1.29184 1.30707 1.35434 1.36516 1.38120 1.44154 1.47100 1.49808 1.53373 1.66066 1.72975 22.33891 22.50049 22.52727 22.54980 22.57126 22.58633 22.60351 22.62622 22.63737 22.64725 22.66722 22.67681 22.68902 22.69036 22.70370 22.71708 22.76008 22.79812 31.57736 41.52298 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 O N 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 -0.442658 -0.057558 0.256151 -0.525190 -0.494299 -0.415459 -0.449917 0.443393 -0.363164 -0.367067 -0.385818 -0.513109 -0.424793 -0.699721 -0.343207 0.280874 -0.220254 -0.355107 -0.417940 -0.695800 0.207303 0.236563 0.233460 0.184345 0.171826 0.230133 0.201755 0.202849 0.208964 0.166100 0.190885 0.228832 0.206642 0.201284 0.262251 0.234310 0.217222 0.211392 0.207228 0.184888 0.182643 0.222012 0.193598 0.196981 0.219506 0.209915 0.209144 0.215646 0.352965 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 O N C C C C C C C C C C C C C C C C C C -0.089692 -0.057558 0.256151 -0.081324 -0.076494 -0.013499 -0.045312 0.443393 0.011900 0.052649 0.022108 -0.250858 -0.190483 -0.063878 0.024324 0.280874 0.001758 0.035472 -0.198435 -0.061096 0.00000 -2.58859870e-01 2.65617310e-01 3.48813259e-01 2.57506045e+02 2.19138406e+01 1.71460068e+02 -5.05362821e+00 5.67542428e+00 1.84310755e+02 -11.9448 -7.1637 -0.0006 0.0001 0.0007 2.9714 5.7506 30.0198 40.7689 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -4.4176 29.9663 40.7552 43.2957 60.3891 64.0119 78.8837 112.1298 120.0144 129.2037 131.7499 143.4941 189.6181 202.4378 220.0571 228.3871 230.7317 231.8294 276.8112 288.9371 304.0661 316.4107 347.2069 360.5802 366.0308 403.6251 443.8616 456.3072 489.9962 516.2477 524.5946 612.8229 624.1564 643.5879 702.3702 713.5157 727.9184 744.3089 759.1684 777.7829 810.6547 826.6957 844.4350 863.5993 867.0569 882.0186 882.7239 895.2164 896.3234 930.8648 957.5748 962.4769 977.9258 984.9075 989.2617 1010.3444 1017.7951 1044.3316 1053.3338 1064.8151 1074.4351 1093.2987 1094.2856 1109.3871 1112.8045 1121.3262 1136.3255 1147.6461 1157.7444 1172.7248 1182.7270 1190.0757 1197.2885 1210.7455 1228.5733 1235.8062 1242.7070 1251.2400 1265.3174 1272.3326 1280.8788 1288.4050 1290.9577 1294.5773 1305.5380 1312.1370 1319.7508 1339.5124 1344.7517 1348.4405 1354.3611 1383.1274 1385.6899 1388.0958 1388.4159 1451.4520 1458.6186 1462.9141 1463.7369 1465.0465 1471.5378 1473.4948 1476.6789 1477.0323 1478.4700 1481.1447 1485.7555 1488.1386 1488.7912 1499.3573 1587.7709 1626.5767 2803.2576 2832.3413 2884.3206 2952.3272 2954.8589 2965.9877 2970.5547 2971.3403 2974.6667 2975.5310 2992.1237 2995.3893 3006.0882 3007.1140 3011.2164 3019.7732 3034.7394 3037.3459 3045.0233 3068.1183 3068.9088 3070.4577 3070.9470 3074.3539 3114.3567 3136.2536 3157.3328 3162.7224 3582.5678 4.0861 4.2650 3.5860 1.6247 2.5318 2.9321 2.4874 3.0149 1.7781 2.4536 2.7722 2.6998 4.2454 3.4573 3.2967 1.8604 1.1215 1.7067 2.8286 2.3831 2.4414 2.9610 3.9051 1.1143 2.6794 3.3195 3.0936 3.1869 3.0147 3.6034 5.6347 3.3105 3.9859 4.3665 1.9941 2.7840 1.0702 1.2163 1.1222 1.6161 2.8494 3.4128 1.2095 1.4003 1.5044 2.0850 1.6992 1.8081 1.7933 2.2603 1.3209 1.2081 2.0637 4.2729 2.4315 1.7977 2.4456 2.5759 2.6306 2.3289 2.3829 1.7809 2.0070 1.8477 2.1098 2.2355 2.5589 1.4046 1.6035 1.6130 1.1784 2.1145 1.8341 1.6027 1.4476 1.4500 1.6284 1.3747 1.6013 1.2755 1.0891 1.3654 1.1852 1.1994 1.2577 1.2995 1.5565 1.4392 1.4489 1.5057 1.6279 6.7661 1.4635 1.2116 1.2405 1.1374 2.3385 1.0992 1.1130 1.0678 1.0752 1.0657 1.2681 1.0428 1.5698 1.0775 1.1111 1.0885 1.0998 1.1014 6.3528 6.2707 1.0707 1.0712 1.0714 1.0587 1.0587 1.0592 1.0355 1.0364 1.0613 1.0630 1.0960 1.0862 1.0656 1.0935 1.0880 1.1023 1.0897 1.0986 1.1029 1.1008 1.1010 1.0992 1.0991 1.1046 1.0878 1.0905 1.0957 1.0931 1.0660 0.0000 0.0023 0.0035 0.0018 0.0054 0.0071 0.0091 0.0223 0.0151 0.0241 0.0284 0.0328 0.0899 0.0835 0.0941 0.0572 0.0352 0.0540 0.1277 0.1172 0.1330 0.1747 0.2774 0.0854 0.2115 0.3186 0.3591 0.3910 0.4265 0.5658 0.9136 0.7325 0.9149 1.0656 0.5796 0.8351 0.3341 0.3970 0.3811 0.5760 1.1033 1.3742 0.5082 0.6153 0.6664 0.9557 0.7801 0.8538 0.8488 1.1539 0.7136 0.6594 1.1628 2.4421 1.4020 1.0812 1.4927 1.6552 1.7196 1.5558 1.6208 1.2542 1.4160 1.3398 1.5393 1.6561 1.9467 1.0900 1.2663 1.3070 0.9712 1.7645 1.5491 1.3842 1.2874 1.3048 1.4817 1.2680 1.5105 1.2166 1.0528 1.3354 1.1637 1.1844 1.2630 1.3182 1.5972 1.5215 1.5438 1.6131 1.7594 7.6262 1.6557 1.3755 1.4089 1.4118 2.9314 1.3859 1.4050 1.3503 1.3717 1.3633 1.6292 1.3404 2.0217 1.3927 1.4451 1.4203 1.4362 1.4589 9.4361 9.7750 4.9573 5.0630 5.2518 5.4367 5.4464 5.4898 5.3838 5.3910 5.5332 5.5453 5.7812 5.7423 5.6736 5.8261 5.8126 5.9226 5.9128 5.9712 6.0253 6.1050 6.1098 6.1059 6.1073 6.1514 6.2161 6.3196 6.4355 6.4422 8.0609 0.0784 0.1224 0.0511 0.0284 0.2700 0.4754 0.4472 0.3401 0.3740 1.0340 1.1693 0.4352 0.8656 2.3289 3.5381 0.2759 0.0312 0.5090 0.3922 1.1413 3.1656 3.1526 2.0210 134.0809 3.2868 6.8577 1.7770 0.6938 3.0891 3.2378 3.2176 3.3241 0.1751 1.3339 31.2548 8.5409 10.0520 13.2644 0.0535 43.2823 13.7830 12.3584 0.9429 9.7646 2.5110 4.3082 18.5062 14.7023 13.9033 26.3274 0.3159 0.7195 18.4825 0.6832 4.6690 3.1915 1.7897 1.4066 0.5428 3.5619 1.5185 22.4252 24.7447 3.7816 1.5116 0.1336 5.5797 154.3564 33.7208 12.6328 18.8546 8.6722 7.7346 6.0011 13.1275 2.0238 5.5038 3.6724 10.2350 8.3127 0.7794 6.4704 2.7168 15.3024 27.7792 1.7282 11.3147 1.2879 9.6587 1.5063 0.2117 15.1589 5.0058 11.0280 17.0002 4.1856 15.6346 1.7508 4.1247 0.0722 4.2188 1.4109 36.3644 12.4687 10.4019 0.1100 11.5846 17.5703 3.1986 14.8674 68.4232 74.9504 86.4611 108.5609 90.9265 11.2283 22.2644 29.8075 52.3437 45.1674 42.8983 28.4679 8.0758 30.8416 12.3098 23.7873 47.8634 4.7999 45.5177 22.6455 70.4921 94.6972 81.4248 57.0524 46.0338 33.8657 11.9708 23.8883 19.9271 0.1334 33.5405 8 7 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 -0.08 0.10 -0.04 0.01 -0.09 0.03 0.01 -0.09 0.03 0.00 -0.11 0.04 -0.02 -0.16 0.05 0.00 -0.11 0.03 0.09 -0.07 0.03 -0.03 -0.03 0.00 -0.01 -0.03 0.02 0.09 -0.05 0.01 0.02 0.02 0.01 -0.04 0.01 -0.01 -0.05 -0.01 0.00 0.19 -0.04 0.02 0.01 0.09 -0.02 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