Gaussian 09 GINC-KIMIK2033 CBGUSER 000210480 EM64L-G09RevD.01 10-Nov-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 352.2576999999998 0 1 AuxInfo=1/0/N:28,19,22,20,21,16,17,23,24,25,26,13,11,8,9,6,7,10,18,14,27,15,12,5,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,19.3,20.3,21.3,22.3,26.1/rA:58OO1ONNCCCCCCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s5;s1s10;s11;s12;s2s13;s14;s14;s15;s1;s16;s17;s20s21;s18;s18;s23;s24;s3s25s26;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s16;s17;s19;s19;s19;s20;s21;s22;s23;s24;s25;s26;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32575.inp" -scrdir="/scratch/" chk=000210480.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 000210480 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R58 R59 R60 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 16 16 17 17 18 18 19 19 19 20 20 21 21 22 23 23 24 24 25 25 26 26 28 28 28 12 19 15 27 28 6 7 10 8 9 11 8 29 30 9 31 32 33 34 35 36 12 37 38 13 39 40 14 41 15 42 43 16 17 18 20 44 21 45 23 24 46 47 48 22 49 22 50 51 25 52 26 53 27 54 27 55 56 57 58 1.4533 1.4393 1.2167 1.3706 1.4497 1.4997 1.4997 1.4953 1.5005 1.5004 1.4986 1.5424 1.1111 1.1118 1.5413 1.1119 1.1121 1.112 1.1111 1.1102 1.1123 1.548 1.1142 1.1092 1.5384 1.1137 1.1114 1.5128 1.1138 1.512 1.1082 1.112 1.4018 1.4018 1.4884 1.3978 1.0899 1.3969 1.0914 1.4005 1.4139 1.0938 1.0945 1.0964 1.3986 1.0883 1.399 1.0883 1.0879 1.3964 1.0919 1.3856 1.0967 1.4027 1.0842 1.413 1.0879 1.0937 1.0936 1.0985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 27 6 6 7 8 8 9 4 4 4 8 8 29 4 4 4 9 9 31 5 5 5 6 6 33 5 5 5 7 7 35 4 4 4 12 12 37 5 5 5 13 13 39 1 1 1 10 10 14 11 11 11 15 15 42 12 12 16 2 2 13 14 14 20 14 14 21 15 15 23 1 1 1 46 46 47 16 16 22 17 17 22 20 20 21 18 18 25 18 18 26 23 23 27 24 24 27 3 3 25 3 3 3 56 56 57 1 3 4 4 4 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 19 28 7 10 10 9 11 11 8 29 30 29 30 30 9 31 32 31 32 32 6 33 34 33 34 34 7 35 36 35 36 36 12 37 38 37 38 38 13 39 40 39 40 40 10 14 41 14 41 41 15 42 43 42 43 43 16 17 17 13 18 18 20 44 44 21 45 45 23 24 24 46 47 48 47 48 48 22 49 49 22 50 50 21 51 51 25 52 52 26 53 53 27 54 54 27 55 55 25 26 26 56 57 58 57 58 58 114.2154 118.2348 109.7273 111.5167 111.2512 109.5306 110.923 111.2094 109.2963 108.2891 112.8332 109.1635 109.572 107.6112 109.2438 112.7771 108.2639 109.6167 109.4964 107.3805 109.4477 112.8021 108.2916 109.6012 109.1105 107.5051 109.3978 108.3889 112.7499 109.2942 109.6212 107.3149 107.2799 111.9524 113.9511 107.604 110.4165 105.5001 108.3322 110.0085 113.8163 108.8268 110.0365 105.7189 101.6878 110.6427 108.8069 112.6455 110.9938 111.5916 111.4592 110.3121 108.9335 110.1929 110.4236 105.3374 119.7417 120.4541 119.8015 121.4314 120.8656 117.7016 119.9583 119.9587 120.082 120.0852 119.1412 120.7716 123.3245 117.3744 119.3002 110.3806 110.6191 102.6801 111.1879 110.8271 110.8524 120.1643 119.8656 119.9699 120.0735 119.9252 120.0012 119.9169 120.0447 120.0383 121.0187 120.4338 118.5472 120.9566 118.6103 120.4331 118.4772 119.9848 121.5379 118.4922 121.9348 119.5729 125.5453 112.7004 121.7543 110.3064 110.3092 101.672 112.1017 110.9868 110.9996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 12 12 12 28 28 27 27 27 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 9 9 9 11 11 11 8 8 8 11 11 11 8 8 8 9 9 9 4 4 4 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 4 4 4 37 37 37 38 38 38 5 5 5 39 39 39 40 40 40 1 1 10 10 41 41 11 11 42 42 43 43 12 12 17 17 12 12 16 16 2 2 13 13 14 14 44 44 14 14 45 45 15 15 24 24 15 15 23 23 16 16 49 49 17 17 50 50 18 18 52 52 18 18 53 53 23 23 54 54 24 24 55 55 1 1 1 1 1 1 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 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 12 12 12 19 19 19 27 27 28 28 28 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 10 14 41 46 47 48 25 26 56 57 58 8 29 30 8 29 30 9 31 32 9 31 32 12 37 38 12 37 38 6 33 34 6 33 34 7 35 36 7 35 36 13 39 40 13 39 40 5 33 34 5 33 34 5 33 34 5 35 36 5 35 36 5 35 36 1 14 41 1 14 41 1 14 41 15 42 43 15 42 43 15 42 43 16 17 16 17 16 17 2 18 2 18 2 18 20 44 20 44 21 45 21 45 23 24 23 24 22 49 22 49 22 50 22 50 25 52 25 52 26 53 26 53 21 51 21 51 20 51 20 51 27 54 27 54 27 55 27 55 3 26 3 26 3 25 3 25 166.1638 -73.9626 48.9741 -62.6164 60.8698 179.1958 -0.1956 179.7941 -62.1149 62.2684 -179.9153 60.0679 178.8857 -62.1082 -176.2025 -57.3848 61.6213 -60.218 61.9397 -179.3918 175.8972 -61.9451 56.7234 134.4411 16.6094 -103.0156 -102.6964 139.4719 19.8469 60.0467 -62.2546 178.8886 -176.8205 60.8781 -57.9787 -60.1987 -179.2904 62.0567 176.8381 57.7464 -60.9064 152.7892 33.9434 -84.4737 -85.051 156.1031 37.6861 -59.8137 64.3819 -178.1468 -178.0865 -53.891 63.5803 64.3001 -171.5043 -54.033 60.105 178.6351 -64.0051 -63.9334 54.5967 171.9565 178.5117 -62.9582 54.4017 -153.2225 88.3282 -37.6282 -32.5956 -151.0448 82.9987 82.0667 -36.3826 -162.339 -173.6587 63.5904 -51.5696 -54.0681 -176.819 68.021 61.337 -61.414 -176.5739 149.4087 -31.1912 -97.5293 81.8709 28.1041 -152.4958 -0.281 -179.8612 122.5382 -57.042 -121.5058 58.9139 179.3363 -0.2922 -0.0678 -179.6964 -179.483 1.0335 -0.0832 -179.5667 174.7205 -4.9284 -5.6967 174.6544 0.1437 179.9888 179.7718 -0.3831 0.1588 -179.8548 179.6337 -0.3799 -179.8995 -0.0875 -0.2571 179.555 -179.9855 0.0759 0.351 -179.5877 -0.0684 179.8594 -179.9134 0.0144 -0.083 179.9892 179.9306 0.0028 0.0352 179.9269 -179.7803 0.1113 -0.2167 179.9086 179.7208 -0.1538 -179.9091 0.102 0.201 -179.7878 179.9984 -0.0115 -0.1239 179.8662 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 324 348 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 58 58 58 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= 26106 NPrTT= 132006 LenC2= 18578 LenP2D= 55737. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 6.11D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 324 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00185 0.00308 0.00432 0.00508 0.00582 0.00600 0.00718 0.00757 0.00892 0.01011 0.01034 0.01134 0.01293 0.01526 0.01668 0.01965 0.01998 0.02007 0.02049 0.02079 0.02080 0.02083 0.02093 0.02097 0.02101 0.02105 0.02108 0.02110 0.02112 0.02114 0.02118 0.02142 0.02160 0.02537 0.03314 0.04130 0.04207 0.04340 0.04503 0.04621 0.04782 0.05099 0.05183 0.05317 0.05364 0.05426 0.05583 0.05814 0.06058 0.06108 0.07620 0.07916 0.08744 0.08819 0.08859 0.08908 0.08998 0.09111 0.09219 0.09365 0.09608 0.09946 0.09974 0.10538 0.10612 0.12488 0.12603 0.12790 0.12939 0.14471 0.15773 0.15898 0.15954 0.15990 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16011 0.16055 0.16088 0.16465 0.16753 0.17969 0.18948 0.20268 0.20536 0.21930 0.21968 0.22000 0.22033 0.22946 0.23288 0.23437 0.23807 0.24000 0.24219 0.24939 0.25019 0.25093 0.25103 0.25453 0.27145 0.27162 0.28212 0.28609 0.29372 0.29992 0.30656 0.30972 0.31289 0.31434 0.32131 0.32196 0.32232 0.32260 0.32337 0.32367 0.32398 0.32415 0.32444 0.32463 0.32482 0.32506 0.32546 0.32583 0.32771 0.32828 0.33570 0.33848 0.33932 0.34047 0.34119 0.34300 0.34322 0.34392 0.34399 0.34500 0.34624 0.34662 0.35000 0.35012 0.35041 0.35066 0.35090 0.35565 0.37878 0.38773 0.40764 0.41062 0.41445 0.41683 0.41742 0.44465 0.44823 0.45366 0.45510 0.45747 0.45816 0.46401 0.48206 0.51577 0.86193 RFO step: Lambda=-2.01364660D-08. 1 2 0.00098064 0.00000037 0.00000014 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 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 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 2.78792 2.76772 2.39972 2.63935 2.77241 2.79879 2.79902 2.79531 2.80781 2.80742 2.80543 2.90635 2.08959 2.11495 2.90518 2.11587 2.08544 2.11667 2.09020 2.08856 2.11739 2.93466 2.08997 2.10115 2.90679 2.08728 2.11402 2.88221 2.10315 2.89717 2.09364 2.09631 2.67618 2.68105 2.82888 2.67216 2.07173 2.66883 2.07192 2.68155 2.69534 2.09889 2.09476 2.08195 2.67264 2.07134 2.67550 2.07161 2.07119 2.66467 2.06938 2.64481 2.06903 2.68177 2.06706 2.68640 2.06746 2.09173 2.09172 2.07762 1.97445 2.05880 1.93155 2.00524 1.99542 1.91905 1.94192 1.97468 1.91990 1.90190 1.95286 1.90655 1.89483 1.88710 1.92716 1.94093 1.90325 1.89764 1.90735 1.88685 1.93253 1.94508 1.89462 1.89351 1.91099 1.88640 1.93312 1.90711 1.94100 1.89937 1.89741 1.88475 1.95747 1.92103 1.95830 1.86067 1.89573 1.86583 1.95912 1.88894 1.95623 1.88999 1.91183 1.85339 1.81972 1.95763 1.91583 1.98221 1.87826 1.90694 1.96553 1.94326 1.89414 1.89608 1.90825 1.85301 2.10510 2.09921 2.07844 2.10724 2.10317 2.07277 2.10397 2.08218 2.09693 2.10266 2.07348 2.10694 2.14706 2.07012 2.06601 1.93899 1.95078 1.85032 1.89997 1.91045 1.91263 2.09606 2.09281 2.09431 2.09713 2.09304 2.09301 2.08805 2.09748 2.09764 2.11694 2.09717 2.06907 2.11361 2.05776 2.11182 2.08212 2.08751 2.11356 2.08993 2.12467 2.06859 2.17476 2.01067 2.09776 1.94097 1.94068 1.83326 1.91599 1.91562 1.91576 2.93755 -1.19357 0.92980 -1.01989 1.10618 -3.09391 0.00092 -3.14105 -1.07223 1.06872 3.13985 1.00974 3.09941 -1.09790 -2.98120 -0.89153 1.19435 -1.00470 1.10350 -3.10061 2.98116 -1.19383 0.88525 2.24268 0.17431 -1.90108 -1.77931 2.43551 0.36012 1.00653 -1.10286 3.10476 -3.07490 1.09889 -0.97667 -0.99754 -3.08974 1.11446 3.10256 1.01036 -1.06863 2.88900 0.80418 -1.23387 -1.22350 2.97486 0.93681 -1.01357 1.12613 -3.10200 -3.10041 -0.96071 1.09435 1.12864 -3.01485 -0.95980 0.99902 3.09585 -1.13857 -1.13482 0.96201 3.01078 3.09247 -1.09389 0.95488 -3.02513 1.12204 -0.99107 -0.92142 -3.05744 1.11264 1.08355 -1.05246 3.11761 -2.94214 1.20639 -0.82698 -0.85793 -2.99259 1.25722 1.15616 -0.97850 -3.01187 2.50672 -0.66678 -1.71868 1.39101 0.37827 -2.79522 0.05038 -3.09618 2.21141 -0.93515 -2.05671 1.07992 3.10030 -0.02658 -0.00977 -3.13664 -3.10590 0.05118 0.00428 -3.12183 3.10978 -0.02827 -0.02686 3.11827 0.00751 -3.13841 3.13426 -0.01165 0.00348 -3.13645 3.12929 -0.01064 -3.13973 -0.00278 -0.00167 3.13528 3.14119 -0.00006 0.00296 -3.13829 0.00035 3.13568 -3.13692 -0.00159 -0.00581 -3.14113 3.13413 -0.00120 -0.00095 3.13974 -3.13797 0.00272 -0.00161 3.14046 3.13963 -0.00149 -3.13965 0.00234 0.00287 -3.13833 3.14087 -0.00108 -0.00118 3.14005 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 -0.00004 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00023 -0.00020 -0.00032 -0.00044 -0.00042 -0.00001 -0.00013 -0.00010 -0.00001 -0.00001 -0.00003 0.00005 0.00005 0.00004 -0.00003 0.00003 -0.00001 -0.00006 0.00000 -0.00004 -0.00062 -0.00057 -0.00053 -0.00056 -0.00052 -0.00048 0.00009 0.00010 0.00009 0.00005 0.00007 0.00006 0.00009 0.00011 0.00010 -0.00004 -0.00005 -0.00008 -0.00006 -0.00007 -0.00010 -0.00008 -0.00010 -0.00013 0.00064 0.00064 0.00061 0.00071 0.00071 0.00068 0.00065 0.00064 0.00061 -0.00021 -0.00027 -0.00017 -0.00023 -0.00030 -0.00020 -0.00034 -0.00040 -0.00030 0.00026 0.00019 0.00021 0.00014 0.00028 0.00022 0.00030 0.00013 0.00028 0.00011 0.00025 0.00008 -0.00006 0.00004 0.00001 0.00011 0.00005 0.00006 -0.00002 -0.00001 0.00009 0.00010 0.00026 0.00027 0.00001 0.00003 -0.00009 -0.00007 0.00001 -0.00002 0.00000 -0.00003 0.00001 -0.00004 0.00000 -0.00004 -0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00003 -0.00004 -0.00005 0.00001 0.00002 0.00003 0.00005 0.00002 0.00003 0.00007 0.00007 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00004 0.00001 -0.00004 -0.00002 0.00003 -0.00005 0.00000 2.78790 2.76774 2.39975 2.63935 2.77241 2.79873 2.79893 2.79524 2.80773 2.80738 2.80540 2.90639 2.08959 2.11496 2.90521 2.11587 2.08544 2.11668 2.09020 2.08855 2.11739 2.93465 2.08998 2.10116 2.90684 2.08726 2.11404 2.88228 2.10314 2.89711 2.09364 2.09632 2.67616 2.68107 2.82888 2.67218 2.07174 2.66883 2.07192 2.68154 2.69534 2.09888 2.09475 2.08196 2.67263 2.07134 2.67551 2.07161 2.07120 2.66468 2.06938 2.64481 2.06903 2.68178 2.06706 2.68641 2.06746 2.09172 2.09172 2.07762 1.97449 2.05885 1.93164 2.00533 1.99551 1.91907 1.94191 1.97473 1.91990 1.90195 1.95287 1.90651 1.89482 1.88709 1.92712 1.94095 1.90324 1.89767 1.90733 1.88686 1.93253 1.94510 1.89462 1.89350 1.91098 1.88641 1.93313 1.90713 1.94104 1.89931 1.89740 1.88476 1.95750 1.92103 1.95835 1.86075 1.89562 1.86579 1.95921 1.88890 1.95629 1.88993 1.91181 1.85334 1.81969 1.95768 1.91578 1.98215 1.87835 1.90694 1.96552 1.94320 1.89418 1.89617 1.90825 1.85294 2.10516 2.09917 2.07842 2.10720 2.10317 2.07280 2.10399 2.08220 2.09690 2.10268 2.07349 2.10691 2.14703 2.07014 2.06601 1.93902 1.95078 1.85030 1.89999 1.91044 1.91262 2.09607 2.09281 2.09430 2.09713 2.09305 2.09301 2.08805 2.09748 2.09764 2.11695 2.09713 2.06910 2.11361 2.05775 2.11182 2.08211 2.08753 2.11355 2.08993 2.12468 2.06858 2.17477 2.01066 2.09776 1.94097 1.94068 1.83328 1.91600 1.91560 1.91574 2.93754 -1.19364 0.92973 -1.02011 1.10600 -3.09411 0.00089 -3.14103 -1.07216 1.06880 3.13992 1.00968 3.09934 -1.09795 -2.98096 -0.89131 1.19460 -1.00465 1.10357 -3.10051 2.98090 -1.19406 0.88505 2.24235 0.17386 -1.90149 -1.77932 2.43538 0.36002 1.00652 -1.10287 3.10474 -3.07485 1.09895 -0.97663 -0.99756 -3.08971 1.11444 3.10250 1.01036 -1.06868 2.88839 0.80361 -1.23440 -1.22407 2.97434 0.93633 -1.01348 1.12624 -3.10191 -3.10036 -0.96064 1.09440 1.12873 -3.01474 -0.95970 0.99899 3.09580 -1.13864 -1.13488 0.96194 3.01068 3.09238 -1.09399 0.95475 -3.02449 1.12268 -0.99046 -0.92071 -3.05673 1.11331 1.08420 -1.05182 3.11823 -2.94234 1.20611 -0.82715 -0.85816 -2.99289 1.25702 1.15583 -0.97890 -3.01217 2.50698 -0.66659 -1.71847 1.39115 0.37856 -2.79501 0.05067 -3.09605 2.21169 -0.93504 -2.05647 1.08000 3.10024 -0.02654 -0.00976 -3.13653 -3.10585 0.05124 0.00426 -3.12184 3.10988 -0.02817 -0.02660 3.11853 0.00752 -3.13837 3.13417 -0.01172 0.00349 -3.13647 3.12929 -0.01067 -3.13972 -0.00282 -0.00167 3.13524 3.14117 -0.00006 0.00295 -3.13828 0.00033 3.13565 -3.13696 -0.00165 -0.00580 -3.14111 3.13416 -0.00115 -0.00092 3.13977 -3.13790 0.00279 -0.00161 3.14048 3.13960 -0.00149 -3.13963 0.00231 0.00288 -3.13837 3.14085 -0.00106 -0.00123 3.14005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000005 0.005587 0.000981 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.909167e-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 R58 R59 R60 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 16 16 17 17 18 18 19 19 19 20 20 21 21 22 23 23 24 24 25 25 26 26 28 28 28 12 19 15 27 28 6 7 10 8 9 11 8 29 30 9 31 32 33 34 35 36 12 37 38 13 39 40 14 41 15 42 43 16 17 18 20 44 21 45 23 24 46 47 48 22 49 22 50 51 25 52 26 53 27 54 27 55 56 57 58 1.4753 1.4646 1.2699 1.3967 1.4671 1.4811 1.4812 1.4792 1.4858 1.4856 1.4846 1.538 1.1058 1.1192 1.5374 1.1197 1.1036 1.1201 1.1061 1.1052 1.1205 1.553 1.106 1.1119 1.5382 1.1045 1.1187 1.5252 1.1129 1.5331 1.1079 1.1093 1.4162 1.4188 1.497 1.414 1.0963 1.4123 1.0964 1.419 1.4263 1.1107 1.1085 1.1017 1.4143 1.0961 1.4158 1.0962 1.096 1.4101 1.0951 1.3996 1.0949 1.4191 1.0938 1.4216 1.0941 1.1069 1.1069 1.0994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 27 6 6 7 8 8 9 4 4 4 8 8 29 4 4 4 9 9 31 5 5 5 6 6 33 5 5 5 7 7 35 4 4 4 12 12 37 5 5 5 13 13 39 1 1 1 10 10 14 11 11 11 15 15 42 12 12 16 2 2 13 14 14 20 14 14 21 15 15 23 1 1 1 46 46 47 16 16 22 17 17 22 20 20 21 18 18 25 18 18 26 23 23 27 24 24 27 3 3 25 3 3 3 56 56 57 1 3 4 4 4 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 19 28 7 10 10 9 11 11 8 29 30 29 30 30 9 31 32 31 32 32 6 33 34 33 34 34 7 35 36 35 36 36 12 37 38 37 38 38 13 39 40 39 40 40 10 14 41 14 41 41 15 42 43 42 43 43 16 17 17 13 18 18 20 44 44 21 45 45 23 24 24 46 47 48 47 48 48 22 49 49 22 50 50 21 51 51 25 52 52 26 53 53 27 54 54 27 55 55 25 26 26 56 57 58 57 58 58 113.1277 117.9607 110.6698 114.8917 114.3294 109.9537 111.2638 113.1408 110.0024 108.9707 111.8908 109.2371 108.5657 108.1228 110.418 111.2069 109.0481 108.7269 109.283 108.1085 110.7259 111.4447 108.5539 108.49 109.4915 108.083 110.7595 109.2696 111.211 108.8259 108.7138 107.9882 112.1548 110.0667 112.2025 106.6084 108.6172 106.9042 112.2493 108.2282 112.0837 108.2885 109.5397 106.1913 104.2622 112.1638 109.769 113.572 107.6162 109.2595 112.6163 111.3409 108.5262 108.6376 109.3346 106.1698 120.6134 120.276 119.0858 120.7358 120.5026 118.7611 120.5489 119.3003 120.1454 120.4737 118.8017 120.7186 123.0172 118.6089 118.3736 111.096 111.7717 106.0157 108.8602 109.4606 109.5855 120.0956 119.909 119.995 120.1569 119.9224 119.9206 119.6366 120.1767 120.1857 121.292 120.1588 118.5487 121.1011 117.9007 120.9982 119.2964 119.6056 121.098 119.7441 121.7345 118.5214 124.6047 115.2027 120.1925 111.2095 111.1929 105.0379 109.7779 109.7568 109.7649 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 19 12 12 12 28 28 27 27 27 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 9 9 9 11 11 11 8 8 8 11 11 11 8 8 8 9 9 9 4 4 4 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 4 4 4 37 37 37 38 38 38 5 5 5 39 39 39 40 40 40 1 1 10 10 41 41 11 11 42 42 43 43 12 12 17 17 12 12 16 16 2 2 13 13 14 14 44 44 14 14 45 45 15 15 24 24 15 15 23 23 16 16 49 49 17 17 50 50 18 18 52 52 18 18 53 53 23 23 54 54 24 24 55 1 1 1 1 1 1 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 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 12 12 12 19 19 19 27 27 28 28 28 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 10 14 41 46 47 48 25 26 56 57 58 8 29 30 8 29 30 9 31 32 9 31 32 12 37 38 12 37 38 6 33 34 6 33 34 7 35 36 7 35 36 13 39 40 13 39 40 5 33 34 5 33 34 5 33 34 5 35 36 5 35 36 5 35 36 1 14 41 1 14 41 1 14 41 15 42 43 15 42 43 15 42 43 16 17 16 17 16 17 2 18 2 18 2 18 20 44 20 44 21 45 21 45 23 24 23 24 22 49 22 49 22 50 22 50 25 52 25 52 26 53 26 53 21 51 21 51 20 51 20 51 27 54 27 54 27 55 27 55 3 26 3 26 3 25 3 168.309 -68.3865 53.2735 -58.4356 63.3794 -177.268 0.0529 -179.969 -61.434 61.2329 179.9 57.854 177.5832 -62.9049 -170.81 -51.0809 68.4311 -57.5651 63.2258 -177.6519 170.8076 -68.4015 50.7209 128.4959 9.987 -108.9238 -101.9468 139.5443 20.6336 57.6701 -63.1893 177.8897 -176.1788 62.9619 -55.9591 -57.1548 -177.029 63.8536 177.7635 57.8893 -61.2281 165.5277 46.0762 -70.6956 -70.1015 170.4471 53.6752 -58.0733 64.5226 -177.7316 -177.6403 -55.0444 62.7014 64.6661 -172.7381 -54.9923 57.2398 177.3792 -65.235 -65.0202 55.1193 172.5051 177.1852 -62.6753 54.7105 -173.3273 64.2883 -56.7842 -52.7937 -175.1782 63.7493 62.0829 -60.3015 178.6259 -168.572 69.121 -47.3826 -49.1558 -171.4629 72.0336 66.2432 -56.0639 -172.5674 143.6245 -38.2034 -98.4731 79.699 21.6734 -160.1545 2.8864 -177.3978 126.7042 -53.58 -117.8409 61.8749 177.6341 -1.5228 -0.5595 -179.7164 -177.9548 2.9322 0.245 -178.8679 178.1775 -1.62 -1.539 178.6635 0.4301 -179.8174 179.5799 -0.6676 0.1995 -179.7055 179.2953 -0.6097 -179.8934 -0.1596 -0.0955 179.6384 179.9767 -0.0035 0.1697 -179.8105 0.0199 179.661 -179.7324 -0.0913 -0.3326 -179.9737 179.5724 -0.0687 -0.0542 179.8937 -179.7922 0.1557 -0.0922 179.935 179.8874 -0.0854 -179.8886 0.1343 0.1642 -179.8128 179.9587 -0.0621 -0.0676 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 352.2576999999998 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 58 H 1S 2S 1 0.0650 3.3991 -2.5347 4.2406 -156.2439 -155.2028 -163.9825 17.9351 -22.0097 -5.9270 2.2325 3.2736 -5.5061 17.9351 -22.0097 -5.9270 40.6902 -25.2308 -55.3032 18.2456 115.8672 -125.9177 25.4040 10.2569 -39.7658 -35.2385 -25099.8722 -3072.8138 -1110.3560 -266.5562 -292.4672 -1087.7603 87.1912 299.1064 134.1777 -4349.1167 -4330.0499 -691.4155 -503.2342 -147.4320 -269.4213 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.2576999999998 AuxInfo=1/0/N:28,19,22,20,21,16,17,23,24,25,26,13,11,8,9,6,7,10,18,14,27,15,12,5,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,19.3,20.3,21.3,22.3,26.1/rA:58OO1ONNCCCCCCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s5;s1s10;s11;s12;s2s13;s14;s14;s15;s1;s16;s17;s20s21;s18;s18;s23;s24;s3s25s26;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s16;s17;s19;s19;s19;s20;s21;s22;s23;s24;s25;s26;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3459343 0.0498164 0.0461720 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= 313 314 315 315 315 MxSgAt= 58 MxSgA2= 58. 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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= 26106 NPrTT= 132006 LenC2= 18813 LenP2D= 56328. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 6.38D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 314 315 315 315 315 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1227.49606278754 -1227.64780297761 -0.151740190066 -1227.81718814838 -0.169385170773 -1224.66315276603 3.154035382353 -1227.57655931416 -2.913406548134 -1227.90588856214 -0.329329247978 -1227.92223136494 -0.016342802804 -1227.92349776415 -0.001266399212 -1227.92391969520 -0.000421931048 -1227.92393169566 -0.000012000459 -1227.92385586570 0.000075829965 -1227.92386126187 -0.000005396176 -1227.92385942874 0.000001833128 -1227.92386228900 -0.000002860256 -1227.92386240802 -0.000000119024 -1227.92386241108 -0.000000003058 -1227.92386241128 -0.000000000196 -1227.92386241125 0.000000000030 -1227.92386241 18 1.222729719970e+03 -7.687316260615e+03 2.823678901452e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369546 IEndB= 369546 NGot= 939524096 MDV= 939287131 LenX= 939287131 LenY= 939171090 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. 2.55924182e-02 1.33730224e+00 -9.97221588e-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 58 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001465528 -0.004692562 -0.012304720 0.011209257 -0.048897330 0.058325850 0.011046516 0.004143809 0.000437897 0.009233878 0.001284508 -0.020623456 -0.003823780 -0.006650469 0.016357118 -0.002031325 -0.001934905 0.011620931 -0.002598886 0.001231914 0.012474063 0.001962447 0.001441884 -0.011130852 0.003701929 0.001418763 -0.012505850 0.003871737 -0.006149859 0.012491976 0.000853943 -0.001202424 -0.011568789 -0.004378002 -0.004184400 -0.013726672 -0.008005194 -0.002249920 -0.002575545 0.003130395 -0.010400888 0.007054379 -0.007557669 0.045254611 -0.050755567 0.002527953 -0.001687040 0.004619553 -0.003331894 -0.003113825 -0.008444118 -0.001845447 -0.005793426 0.005393934 -0.003920365 -0.000441049 -0.010694515 0.004813306 0.004477780 0.008261059 -0.004786056 0.004581213 -0.006172013 -0.001440882 0.010607270 0.002057781 -0.009157542 0.001520665 -0.005591097 0.003237625 -0.006459800 0.009577605 0.000163633 0.002759033 -0.003598489 -0.002735783 -0.002039991 0.001045670 0.006660128 -0.003569126 0.008152402 0.012576311 0.000689318 0.005627461 0.001072335 0.002717762 0.000123330 0.001570692 0.002373539 -0.002373690 0.001497504 -0.002156486 -0.003090444 0.003045685 -0.003684658 -0.001363622 -0.001739757 0.001530412 0.003013322 -0.001029617 0.002628774 0.000621033 -0.001356218 -0.001707036 -0.000236022 -0.000928427 -0.003093853 0.002791983 0.002829656 0.002316518 0.007074188 0.001966144 0.002549804 0.001395154 -0.003490867 0.004789158 -0.001756370 -0.002636789 0.000449345 0.001220907 0.005976176 0.002761305 -0.002727742 0.001189920 0.000397006 0.000399812 -0.000616882 -0.000686953 0.003177782 0.001845630 -0.003387624 0.002791095 -0.001335334 -0.001921577 -0.001905598 -0.001016620 -0.005719120 0.009388776 -0.006408153 0.005387469 0.006122175 -0.008083691 -0.002220759 0.003784707 0.002058053 0.002526421 0.004305696 -0.003029213 0.002962071 -0.003218552 -0.000961603 0.005409808 0.001172518 -0.001953146 -0.000171326 -0.000622092 -0.001729306 0.000181724 -0.001122719 -0.000226194 0.003923947 -0.005318405 0.003647422 0.001178037 0.000495993 -0.002041043 -0.000863316 -0.008598571 -0.005162091 0.006785354 -0.002732921 -0.000864973 0.004800502 -0.006617718 0.058325850 0.009419674 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1227.94304323302 -1227.94309528484 -0.000052051825 -1227.94309496044 0.000000324406 -1227.94309549458 -0.000000534141 -1227.94309555889 -0.000000064314 -1227.94309557450 -0.000000015607 -1227.94309557583 -0.000000001331 -1227.94309557587 -0.000000000040 -1227.94309557587 0.000000000005 -1227.94309558 9 1.221757510686e+03 -7.690207838872e+03 2.825633821798e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369546 IEndB= 369546 NGot= 939524096 MDV= 939287131 LenX= 939287131 LenY= 939171090 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. (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 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22.562780 22.571467 22.590151 22.594714 22.607693 22.629032 22.663071 22.671574 22.684919 22.690724 22.692074 22.694794 22.718050 22.777348 22.783107 31.547705 31.562628 41.541397 41.553194 41.555648 29.116346 29.118041 29.117203 22.049114 22.049397 15.955999 15.956991 15.958249 15.958367 15.958637 15.954239 15.954098 15.953314 15.957120 15.954369 15.954315 15.957668 15.957833 15.957417 15.957359 15.957200 15.954545 15.956152 15.955570 15.956495 15.954692 15.954627 15.954874 2.545614 2.607687 2.460165 1.662124 1.806152 1.555794 1.506951 1.608226 1.598361 1.605552 1.609839 1.458285 1.605936 1.588377 1.631616 1.614155 1.651478 1.450065 1.656080 1.483547 1.542534 1.453930 1.516811 1.461719 1.244053 1.322263 1.713937 1.068372 1.165211 1.361252 1.406449 1.170943 1.246652 1.229235 1.256057 1.235142 1.255996 1.170960 1.298030 1.253684 1.276323 1.253382 1.350514 1.320013 1.379873 1.205165 1.432874 1.165148 1.343131 1.562500 1.337835 1.367875 1.352067 1.271266 1.313975 1.581284 1.245510 1.468413 1.356428 1.156731 1.326372 1.899295 1.404153 1.639851 1.629806 1.468214 2.076563 1.153722 1.129929 1.282681 1.763911 2.147265 2.329172 1.694505 1.673546 1.854697 1.390901 1.432883 1.383963 1.831996 1.915183 1.911591 1.273560 1.172373 1.270863 1.431004 1.450287 1.215297 1.095833 1.243609 1.784332 1.270805 1.229644 1.290762 1.330278 1.259437 1.222020 1.296861 1.335290 1.393498 1.249219 1.306750 1.498453 1.293115 1.369034 1.320515 1.231173 1.401186 1.364246 1.468355 1.503707 1.407956 1.244434 1.321631 1.515408 1.408121 1.576167 1.439229 1.480924 1.414479 1.307626 1.304609 1.358333 1.230323 1.106256 1.400060 1.335453 1.347002 1.555866 1.469279 1.695739 1.569712 1.275086 1.605769 1.735640 1.454455 1.863575 1.373486 1.469216 1.362395 1.886400 1.510700 1.370188 1.503869 1.528898 1.451145 1.821739 1.480804 1.704117 1.874164 1.654955 1.891955 1.733207 1.717499 1.911981 1.938860 1.641753 1.825647 1.657864 1.712052 1.803594 1.698991 1.556511 1.842106 2.070145 1.800304 1.898433 1.860051 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3.851378 3.900708 5.045234 5.121314 5.372426 57.409574 57.408119 57.406202 57.398213 57.402233 57.401824 57.400594 57.406030 57.407158 57.406587 57.406493 57.402922 57.407176 57.386265 57.395956 57.384973 57.389945 57.392828 57.386577 57.393064 57.398665 57.381116 57.383140 80.072904 80.071914 105.841987 105.844442 105.844669 1.221757510686D+03 PT9778.200S 2017-11-10T19:51:55.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|58 H 1S|2S 1.13234 0.85940 0.94003 0.91256 0.99398 1.29595 1.14230 0.18103 0.45477 0.37875 1.13243 0.85924 0.97124 0.84509 1.32413 1.04606 1.03841 0.42775 0.29482 0.25823 1.13229 0.85938 0.94498 0.88930 1.14925 1.15804 1.14325 0.34471 0.32176 0.30448 1.15952 0.83074 0.83829 0.77931 0.90484 0.89908 1.17366 0.09564 0.03221 0.38525 1.15953 0.83072 0.83879 0.78487 0.90543 0.89507 1.17202 0.08324 0.04269 0.37880 1.17436 0.81414 0.73288 0.63635 0.86831 0.84732 0.90715 0.10097 0.12122 0.17964 1.17434 0.81411 0.73050 0.65294 0.87872 0.83055 0.91880 0.08656 0.11778 0.19380 1.17435 0.81415 0.73226 0.62998 0.87693 0.82613 0.92069 0.11156 0.11465 0.17517 1.17434 0.81413 0.73155 0.63557 0.86810 0.85212 0.90661 0.07957 0.12834 0.18167 1.17435 0.81407 0.73425 0.66654 0.80505 0.95699 0.86500 0.04821 0.22755 0.13513 1.17434 0.81414 0.72933 0.65566 0.80717 0.92802 0.89036 0.04501 0.15764 0.16485 1.17446 0.81384 0.74578 0.60067 0.77699 0.87983 0.89676 -0.00056 0.10801 0.15250 1.17422 0.81407 0.72434 0.64472 0.87383 0.90916 0.91268 0.11411 0.17853 0.19296 1.17437 0.81391 0.75923 0.37569 0.82125 0.90355 0.88013 0.09763 -0.13183 -0.11624 1.17454 0.81372 0.79034 0.31886 0.93159 0.77800 0.79132 0.06594 0.11031 0.11284 1.17435 0.81400 0.75161 0.53832 0.82434 0.92520 0.88432 0.23441 0.10162 0.18963 1.17434 0.81402 0.75067 0.54105 0.82115 0.92021 0.89200 0.20357 0.04110 0.22807 1.17430 0.81383 0.75132 0.45705 0.90394 0.85204 0.87849 -0.07268 0.05626 -0.10085 1.17432 0.81428 0.75133 0.65679 0.79873 0.96206 0.89474 0.10849 0.18966 0.16632 1.17438 0.81412 0.75512 0.51382 0.81533 0.91949 0.88821 0.17447 0.02320 0.15869 1.17438 0.81411 0.75518 0.51455 0.81851 0.92190 0.88180 0.21086 0.04099 0.10141 1.17439 0.81415 0.75513 0.52284 0.81436 0.93383 0.87374 0.15756 0.15117 0.05027 1.17436 0.81392 0.75135 0.57700 0.92792 0.82230 0.87300 0.13910 0.13885 0.12158 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37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 O O O N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.291117 -0.197399 -0.247431 -0.098544 -0.091180 -0.382329 -0.398107 -0.375864 -0.372002 -0.427153 -0.366530 -0.148298 -0.538630 0.422321 0.112532 -0.437792 -0.386186 0.286293 -0.516721 -0.236818 -0.233691 -0.247448 -0.339373 -0.338360 -0.395188 -0.372231 0.331111 -0.539618 0.205988 0.192614 0.201937 0.232128 0.189643 0.204782 0.191609 0.196888 0.236747 0.227720 0.225933 0.209201 0.212602 0.237794 0.250406 0.258819 0.271047 0.203912 0.221453 0.228563 0.230156 0.228692 0.231492 0.248643 0.277115 0.247908 0.261261 0.226573 0.226162 0.247962 0.00000 -9.98242 -9.98076 -9.96228 -9.94496 -9.92885 -9.92392 -9.92002 -9.91626 -9.91404 -9.91385 -9.91282 -9.91209 -9.91048 -9.90969 -9.90958 -9.90844 -9.90821 -9.90563 -9.90542 -9.90521 -9.90212 -9.90093 -9.90018 -0.98386 -0.93919 -0.92597 -0.85061 -0.81465 -0.78774 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 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0.51425 0.25596 0.51617 0.25837 0.51622 0.25993 0.51602 0.25762 0.51790 0.23660 0.50946 0.21049 0.51527 0.24259 0.51087 0.23350 0.51142 0.26340 0.51145 0.26378 0.51252 0.23762 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 58 O O O N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.279672 -0.231278 -0.255300 -0.092212 -0.077594 -0.385272 -0.388398 -0.363379 -0.359157 -0.408494 -0.353043 -0.159388 -0.538316 0.438930 0.105094 -0.419362 -0.387610 0.291389 -0.511941 -0.227951 -0.230327 -0.244365 -0.341534 -0.333995 -0.371841 -0.356612 0.324874 -0.536970 0.204077 0.187485 0.192826 0.229387 0.181237 0.207217 0.194183 0.190071 0.225973 0.219419 0.235633 0.192159 0.189559 0.235180 0.250275 0.242360 0.263959 0.200945 0.223187 0.229785 0.225461 0.223852 0.226365 0.245496 0.280050 0.242144 0.255627 0.225181 0.224769 0.249858 0.00000 -4.18760324e-02 1.53500235e+00 -9.29685841e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1064 3.9016 -2.3630 4.5626 -159.1465 -153.2685 -165.2414 20.3305 -22.9309 -8.8646 0.0723 5.9503 -6.0226 20.3305 -22.9309 -8.8646 7.9598 -6.0326 -51.8284 35.6025 110.0626 -98.1554 15.5849 14.1690 -45.9909 -32.1302 -23962.2837 -3289.3435 -1121.4266 -586.5373 -392.2104 -1300.0926 55.9364 202.9361 162.9075 -4202.9792 -4171.6391 -737.4010 -544.6210 -209.6915 -379.7873 0 -1227.9430956 4.227E-9 9.492E-6 0.0537702,4.4238987,-4.4776688,15.1152081,-17.0485796,-6.5906491 C01 [X(C23H30N2O3)] -0.041876 1.5350023 -0.9296858 @ 0.000001886 -0.000011981 0.000001306 -0.000001143 0.000000120 -0.000007269 -0.000011891 0.000001269 -0.000004269 0.000006001 -0.000007923 -0.000039537 -0.000013211 -0.000006612 0.000004658 -0.000024596 0.000020758 0.000006100 -0.000019967 -0.000017999 -0.000000073 0.000022550 0.000013556 0.000006240 0.000012094 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-0.000002483 0.000002165 0.000001343 0.000000764 -0.000002769 -0.000004716 -0.000009984 0.000005407 -0.000003595 -0.000001790 0.000004867 0.000001128 0.000006151 0.000003236 0.000009510 -0.000008551 0.000007743 0.000001730 -0.000005572 -0.000001988 -0.000004212 -0.000001424 0.000007492 -0.000004478 0.000006344 0.000003518 0.000006381 -0.000002281 -0.000000229 0.000001205 -0.000002983 -0.000000981 0.000001617 0.000000452 -0.000003640 0.000000910 0.000000102 -0.000002495 0.000001827 0.000001556 0.000000783 -0.000000345 0.000000760 -0.000001194 -0.000000662 -0.000002644 0.000000699 -0.000000577 -0.000001572 -0.000005582 -0.000001406 0.000001014 0.000002727 -0.000002510 0.000000319 0.000000401 -0.000000882 0.000000009 0.000003180 -0.000005568 0.000000636 -0.000000310 -0.000004415 0.000000941 0.000001935 -0.000004026 -0.000000567 0.000003111 -0.000008267 352.2576999999998 AuxInfo=1/0/N:28,19,22,20,21,16,17,23,24,25,26,13,11,8,9,6,7,10,18,14,27,15,12,5,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,19.3,20.3,21.3,22.3,26.1/rA:58OO1ONNCCCCCCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s5;s1s10;s11;s12;s2s13;s14;s14;s15;s1;s16;s17;s20s21;s18;s18;s23;s24;s3s25s26;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s16;s17;s19;s19;s19;s20;s21;s22;s23;s24;s25;s26;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000210480 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C23H30N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 352.2576999999998 0 1 AuxInfo=1/0/N:28,19,22,20,21,16,17,23,24,25,26,13,11,8,9,6,7,10,18,14,27,15,12,5,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,19.3,20.3,21.3,22.3,26.1/rA:58OO1ONNCCCCCCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s5;s1s10;s11;s12;s2s13;s14;s14;s15;s1;s16;s17;s20s21;s18;s18;s23;s24;s3s25s26;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s16;s17;s19;s19;s19;s20;s21;s22;s23;s24;s25;s26;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1039.inp" -scrdir="/scratch/" chk=000210480-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 000210480 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000163 0.000042 0.073068 0.022671 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.239072e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2414.8734103668 340 792 340 103 103 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 58 58 58 1.00e+00 60 F C23H30N2O3 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 0 352.2576999999998 AuxInfo=1/0/N:28,19,22,20,21,16,17,23,24,25,26,13,11,8,9,6,7,10,18,14,27,15,12,5,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,19.3,20.3,21.3,22.3,26.1/rA:58OO1ONNCCCCCCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s5;s1s10;s11;s12;s2s13;s14;s14;s15;s1;s16;s17;s20s21;s18;s18;s23;s24;s3s25s26;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s16;s17;s19;s19;s19;s20;s21;s22;s23;s24;s25;s26;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3459343 0.0498164 0.0461720 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= 26106 NPrTT= 132006 LenC2= 18813 LenP2D= 56328. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 6.38D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 314 315 315 315 315 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1227.52709463417 -1227.67034883511 -0.143254200935 -1227.79222236805 -0.121873532942 -1224.61093099723 3.181291370822 -1227.56450616693 -2.953575169700 -1227.92119874507 -0.356692578140 -1227.93890200231 -0.017703257238 -1227.94213119168 -0.003229189374 -1227.94306136045 -0.000930168770 -1227.94309644516 -0.000035084710 -1227.94304573117 0.000050713991 -1227.94304910149 -0.000003370323 -1227.94304911084 -0.000000009352 -1227.94305250595 -0.000003395106 -1227.94305313258 -0.000000626629 -1227.94305314732 -0.000000014744 -1227.94305314756 -0.000000000236 -1227.94305314756 -0.000000000006 -1227.94305314760 -0.000000000039 -1227.94305315 19 1.221757876432e+03 -7.690208534740e+03 2.825634194793e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 370114 IEndB= 370114 NGot= 939524096 MDV= 939286563 LenX= 939286563 LenY= 939170522 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 58. Will process 59 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 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= 939523172 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 580000000 NMat= 177 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 2.44D-14 1.00D-09 XBig12= 4.81D+02 1.36D+01. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 2.44D-14 1.00D-09 XBig12= 2.09D+02 3.47D+00. 174 vectors produced by pass 2 Test12= 2.44D-14 1.00D-09 XBig12= 6.84D-01 8.17D-02. 174 vectors produced by pass 3 Test12= 2.44D-14 1.00D-09 XBig12= 3.00D-04 1.89D-03. 101 vectors produced by pass 4 Test12= 2.44D-14 1.00D-09 XBig12= 7.08D-08 2.39D-05. 6 vectors produced by pass 5 Test12= 2.44D-14 1.00D-09 XBig12= 5.25D-12 2.11D-07. 3 vectors produced by pass 6 Test12= 2.44D-14 1.00D-09 XBig12= 2.19D-15 2.62D-09. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 806 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 276.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 339.548 35.021 275.132 11.765 -23.644 213.520 496.176 75.475 521.664 34.172 -86.480 427.108 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9885.500S 2017-11-10T20:33:24.000+01:00 -18.80786 -18.75743 -18.74470 -13.98207 -13.98206 -9.98242 -9.98075 -9.96229 -9.94496 -9.92884 -9.92392 -9.92001 -9.91625 -9.91404 -9.91385 -9.91282 -9.91208 -9.91048 -9.90969 -9.90956 -9.90843 -9.90821 -9.90563 -9.90542 -9.90521 -9.90212 -9.90092 -9.90018 -0.98386 -0.93919 -0.92597 -0.85060 -0.81465 -0.78774 -0.77405 -0.71319 -0.70438 -0.69031 -0.68951 -0.68228 -0.67176 -0.66062 -0.64867 -0.62327 -0.59039 -0.57205 -0.56988 -0.56484 -0.55240 -0.54317 -0.53396 -0.50874 -0.49748 -0.48375 -0.48183 -0.46107 -0.44957 -0.44089 -0.43348 -0.42533 -0.42260 -0.41900 -0.41394 -0.40954 -0.40521 -0.40136 -0.39495 -0.39214 -0.39151 -0.38682 -0.38405 -0.38281 -0.37205 -0.36920 -0.36557 -0.36161 -0.35271 -0.34907 -0.34437 -0.34037 -0.33089 -0.32777 -0.32231 -0.31744 -0.31268 -0.30984 -0.30069 -0.29941 -0.29777 -0.29064 -0.28793 -0.28205 -0.28114 -0.27899 -0.25779 -0.23914 -0.22482 -0.21993 -0.20703 -0.20280 -0.19663 -0.15945 -0.15674 -0.08630 -0.04807 -0.03982 -0.03624 0.00113 0.03227 0.05674 0.07840 0.08090 0.08255 0.08695 0.09231 0.09350 0.09885 0.10320 0.10507 0.10659 0.11246 0.12299 0.12741 0.13021 0.13463 0.13496 0.13971 0.14066 0.14271 0.14570 0.14855 0.15057 0.15607 0.15681 0.15845 0.15963 0.16619 0.16863 0.17137 0.17364 0.17534 0.17865 0.18043 0.18518 0.18747 0.19071 0.19324 0.19991 0.20199 0.20911 0.21229 0.21425 0.22070 0.22260 0.22743 0.22942 0.23344 0.24011 0.24365 0.24568 0.25311 0.26008 0.26481 0.26845 0.27295 0.27527 0.27699 0.27865 0.28386 0.28911 0.29913 0.30180 0.31021 0.31111 0.32066 0.32296 0.32747 0.33077 0.33281 0.33660 0.34256 0.34559 0.35052 0.35647 0.36157 0.36398 0.36652 0.36721 0.37297 0.37366 0.37745 0.38059 0.38853 0.39173 0.39673 0.39926 0.40328 0.40794 0.40985 0.41516 0.41884 0.41970 0.42521 0.42703 0.43021 0.44382 0.44430 0.46183 0.46589 0.46799 0.47474 0.47744 0.48236 0.48993 0.49549 0.50364 0.50601 0.51768 0.52516 0.53017 0.54380 0.55291 0.56422 0.56952 0.58869 0.59313 0.60305 0.61850 0.62313 0.62790 0.63521 0.63732 0.64219 0.66080 0.66771 0.67519 0.68441 0.72782 0.73157 0.74446 0.74605 0.76160 0.76846 0.78248 0.78623 0.81453 0.81707 0.82053 0.85616 0.85751 0.86194 0.87327 0.88453 0.89354 0.90363 0.90478 0.91049 0.91685 0.92210 0.93420 0.94487 0.94809 0.95128 0.97175 0.97814 0.98594 0.99083 1.00960 1.01966 1.02721 1.03384 1.04023 1.04747 1.05483 1.06064 1.07512 1.07653 1.08544 1.09519 1.10121 1.10382 1.11215 1.11808 1.12970 1.14060 1.15467 1.15949 1.17339 1.17481 1.18036 1.19101 1.20146 1.21375 1.23517 1.25482 1.26245 1.27505 1.29246 1.31031 1.32115 1.35015 1.37265 1.40567 1.45255 1.48084 1.50341 1.54631 1.56157 1.62185 1.68000 1.76065 1.76789 22.30428 22.31622 22.49703 22.50274 22.51431 22.52291 22.53789 22.56109 22.56278 22.57147 22.59016 22.59472 22.60770 22.62904 22.66307 22.67158 22.68492 22.69073 22.69208 22.69480 22.71805 22.77735 22.78311 31.54772 31.56264 41.54140 41.55319 41.55565 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 58 O O O N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.279668 -0.231271 -0.255328 -0.092326 -0.077685 -0.385168 -0.388226 -0.363301 -0.359032 -0.408536 -0.352955 -0.159328 -0.538418 0.438978 0.105019 -0.419271 -0.387621 0.291298 -0.511882 -0.228072 -0.230339 -0.244349 -0.341408 -0.334047 -0.371972 -0.356564 0.325035 -0.536958 0.204026 0.187456 0.192779 0.229341 0.181218 0.207190 0.194149 0.189998 0.225960 0.219414 0.235635 0.192150 0.189563 0.235216 0.250317 0.242284 0.263957 0.200943 0.223182 0.229756 0.225519 0.223867 0.226354 0.245505 0.280062 0.242155 0.255606 0.225172 0.224766 0.249853 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O N N C C C C C C C C C C C C C C C C C C C C C C C -0.279668 -0.231271 -0.255328 -0.092326 -0.077685 0.006314 0.033895 0.025108 0.025116 0.036837 0.074830 0.030234 -0.052885 0.438978 0.105019 -0.176987 -0.123664 0.291298 0.141999 -0.002554 -0.006472 -0.017995 -0.095903 -0.053984 -0.129817 -0.100957 0.325035 0.162833 0.00000 2.16234411e-01 1.64078918e+00 -6.95453329e-01 3.39548468e+02 3.50208844e+01 2.75132262e+02 1.17652120e+01 -2.36436116e+01 2.13520024e+02 -6.7211 -2.9020 -0.0012 -0.0010 0.0004 3.8368 8.2468 13.7542 17.5481 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.6428 13.5159 17.3131 21.9128 33.3920 42.2922 56.2100 65.9378 71.4088 90.0386 109.2039 109.6972 125.9006 137.3395 148.7651 162.2255 165.3770 208.9932 219.5168 224.4398 239.3039 250.5983 256.7817 272.8864 290.4915 294.5329 312.7144 350.6114 385.4354 402.9702 403.9434 410.8652 414.8369 440.7434 464.1686 472.5784 489.8260 491.9738 503.2931 561.3894 572.4448 586.6700 592.3602 614.4763 618.9894 628.9427 706.3137 722.4608 734.1562 758.1873 764.9200 771.9004 783.2689 793.2365 815.8136 822.5073 848.4428 856.1847 857.6622 902.3521 917.9836 927.3419 949.4676 970.2709 979.2380 984.4657 987.2093 991.9964 996.1256 997.7578 1001.1525 1009.6290 1019.1147 1024.7881 1035.1525 1040.0170 1054.7419 1063.0550 1079.5276 1088.9791 1095.2017 1111.3169 1113.1854 1118.0784 1131.1314 1136.1675 1143.5731 1148.7091 1154.8597 1164.0584 1170.3637 1179.1960 1181.1608 1189.0745 1197.7805 1208.3077 1216.0986 1238.5075 1245.7708 1271.0512 1278.7396 1286.1027 1298.4857 1300.7884 1307.2378 1309.8018 1311.2906 1335.4870 1338.0719 1346.1544 1359.2142 1368.4008 1377.6219 1384.1334 1387.7570 1395.4767 1429.5557 1431.3301 1434.8037 1438.2532 1442.0480 1452.3700 1455.1864 1457.0333 1459.2437 1463.6616 1468.1289 1470.1148 1471.5306 1473.5304 1477.3906 1480.4996 1498.7389 1555.3966 1590.9213 1592.0233 1610.6012 1619.5261 2847.8874 2856.0131 2864.2333 2869.8059 2879.2395 2936.3372 2939.0739 2951.1370 2965.8210 2974.4393 3019.1248 3023.1563 3027.5989 3031.4963 3035.2945 3042.5653 3051.8780 3056.5934 3057.7331 3100.4796 3119.0893 3125.2581 3130.9763 3136.9399 3141.7245 3146.3488 3151.4929 3161.3147 3165.2881 3172.5340 4.6462 5.1408 4.6441 3.4876 4.4764 4.2760 3.6651 4.6498 4.0122 3.2121 3.6410 2.6470 2.4549 4.1049 5.4359 3.7166 1.5164 3.2653 1.1977 2.7857 2.7071 2.0676 3.5500 3.3944 4.3061 3.8350 2.9011 2.3847 3.0563 2.4410 2.9067 4.4187 2.9573 3.2491 4.4629 3.5733 3.1608 4.5538 3.2177 2.6089 2.1870 5.0841 4.9412 6.0227 2.3302 6.0942 1.7228 4.4703 3.0641 2.9373 4.3908 2.1612 4.0318 1.5851 1.7089 2.2888 1.5637 1.5251 1.2606 3.7441 1.9427 1.7153 1.3775 4.5070 1.3974 4.3611 4.4204 3.2754 1.3154 1.3676 2.5282 2.3905 2.8653 2.1952 2.4927 2.8383 2.0381 2.4799 1.6633 2.5843 2.1422 1.2603 1.3315 1.2650 2.3277 1.8380 2.4000 2.4861 1.3305 1.6852 1.0597 1.2917 1.1263 1.3023 1.1630 2.2296 1.5354 3.1750 1.9695 1.3048 1.2796 1.5805 1.3454 1.3514 1.4074 1.5879 1.4232 1.3150 1.3533 1.4340 1.4387 1.5231 4.6721 1.8345 2.7297 1.5051 4.0497 1.2553 1.1546 1.1315 1.7888 1.0857 1.0828 1.0548 1.0891 1.0886 1.0501 1.1369 1.0770 1.1063 1.0584 2.0969 2.4926 7.1823 8.1856 6.0698 6.0534 6.3046 1.0709 1.0701 1.0705 1.0701 1.0691 1.0497 1.0572 1.0755 1.0328 1.0597 1.1011 1.0952 1.0912 1.0886 1.0892 1.0954 1.0909 1.1042 1.0887 1.0989 1.0843 1.0873 1.0996 1.0919 1.0877 1.0964 1.0882 1.1015 1.0953 1.0972 0.0002 0.0006 0.0008 0.0010 0.0029 0.0045 0.0068 0.0119 0.0121 0.0153 0.0256 0.0188 0.0229 0.0456 0.0709 0.0576 0.0244 0.0840 0.0340 0.0827 0.0913 0.0765 0.1379 0.1489 0.2141 0.1960 0.1672 0.1727 0.2675 0.2335 0.2794 0.4395 0.2998 0.3719 0.5665 0.4702 0.4468 0.6494 0.4802 0.4844 0.4222 1.0310 1.0215 1.3398 0.5260 1.4203 0.5064 1.3747 0.9730 0.9948 1.5137 0.7587 1.4574 0.5876 0.6701 0.9123 0.6632 0.6587 0.5464 1.7962 0.9646 0.8691 0.7316 2.4999 0.7895 2.4903 2.5383 1.8990 0.7690 0.8021 1.4930 1.4357 1.7533 1.3583 1.5737 1.8088 1.3359 1.6512 1.1420 1.8056 1.5139 0.9171 0.9721 0.9317 1.7547 1.3979 1.8492 1.9328 1.0455 1.3454 0.8552 1.0582 0.9258 1.0849 0.9831 1.9179 1.3378 2.8694 1.8009 1.2420 1.2328 1.5402 1.3365 1.3472 1.4170 1.6050 1.4418 1.3818 1.4276 1.5311 1.5660 1.6803 5.2242 2.0707 3.0974 1.7269 4.8762 1.5153 1.4005 1.3791 2.1917 1.3493 1.3510 1.3193 1.3664 1.3741 1.3335 1.4477 1.3740 1.4153 1.3611 2.7080 3.2988 10.2375 12.2067 9.0641 9.2517 9.7428 5.1172 5.1427 5.1745 5.1926 5.2219 5.3325 5.3806 5.5185 5.3523 5.5237 5.9137 5.8976 5.8929 5.8944 5.9122 5.9744 5.9865 6.0783 5.9973 6.2237 6.2150 6.2573 6.3512 6.3307 6.3255 6.3947 6.3676 6.4858 6.4657 6.5068 2.7606 0.0081 0.5990 0.3649 0.1605 0.4718 0.3975 0.3299 0.0108 3.3396 1.7665 2.0617 4.1101 5.6849 0.2335 4.6935 0.1399 0.9956 0.2133 2.7955 6.0052 0.7931 9.2479 5.7688 6.3205 3.8119 4.0800 9.9617 2.9708 2.7656 0.3342 2.9135 0.0171 2.7483 0.5001 0.4654 6.7148 4.8278 1.4809 25.2893 9.2637 40.9245 12.3830 0.2508 1.2002 1.2468 63.9128 2.5376 0.4755 9.6851 3.1080 29.4299 13.7040 21.1838 21.4625 10.5446 3.7444 44.2736 0.0816 10.6227 17.3845 4.2473 0.7809 94.5476 0.2741 32.4958 6.1708 5.0947 0.5811 0.2959 6.6613 21.5494 29.7021 5.7242 37.9230 81.2708 2.7238 12.7657 7.6784 2.3565 3.0275 0.4009 21.2692 0.1144 89.7116 30.9911 3.4943 55.2703 9.0685 9.5595 0.0742 185.4265 1.5043 6.2508 0.7764 4.4991 41.0626 159.2169 103.1136 13.1064 10.0339 10.6466 16.5867 7.1221 36.5391 107.5494 31.8279 37.8829 9.2001 34.5384 21.7964 12.6268 16.1430 0.8382 3.7789 15.4495 53.2698 5.8151 6.2895 8.3296 10.7936 1.0271 2.8304 7.6994 7.1959 1.2165 14.9052 20.3227 37.6909 7.7166 8.4534 12.0220 22.0350 188.0847 88.7153 0.9380 2.3774 155.2179 71.5697 18.9275 12.0502 90.7185 237.5936 51.6607 40.0666 82.2002 65.3345 26.5889 50.5554 10.0963 29.4689 46.1784 41.3500 49.0580 30.9616 43.3613 25.3180 35.2648 1.7875 1.3760 25.8973 15.6460 8.8616 36.0002 0.0621 22.4200 12.9786 7.3393 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.04 -0.07 -0.06 0.14 0.16 0.00 -0.02 -0.03 0.00 0.02 -0.06 -0.01 0.02 -0.01 -0.01 0.01 -0.02 0.00 0.01 -0.07 -0.02 0.03 0.00 -0.01 0.03 -0.06 0.00 0.02 -0.06 -0.02 0.04 0.01 -0.01 -0.01 -0.05 -0.01 0.01 -0.01 0.01 -0.04 0.01 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