Gaussian 09 GINC-KIMIK2031 CBGUSER 000118488 EM64L-G09RevD.01 3-Oct-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 339.7091999999998 0 1 AuxInfo=1/0/N:11,26,9,25,7,5,3,4,6,8,12,13,20,21,14,15,23,24,18,10,19,16,22,17,1,2/E:(11,12)(13,14)(15,16)(17,18)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:57ClOCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s10;s12;s13;s14s15;s1s16;s17;s18;s19;s19;s2;s20s22;s21s22;s2;s25;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s13;s14;s15;s18;s20;s21;s23;s24;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31367.inp" -scrdir="/scratch/" chk=000118488.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 000118488 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 35 16 12 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 1 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 22 23 24 25 25 25 26 26 26 17 22 25 4 5 27 28 6 29 30 7 31 32 8 33 34 9 35 36 10 37 38 11 39 40 12 13 41 42 43 14 44 15 45 16 46 16 47 17 18 19 48 20 21 23 49 24 50 23 24 51 52 26 53 54 55 56 57 1.7367 1.373 1.4646 1.5347 1.5346 1.1073 1.1072 1.5337 1.1072 1.1071 1.5345 1.1071 1.1071 1.5373 1.1078 1.1077 1.5352 1.107 1.107 1.5038 1.109 1.1091 1.5271 1.1076 1.1076 1.4037 1.4042 1.0957 1.0959 1.0959 1.3953 1.0887 1.3948 1.0889 1.4049 1.0895 1.4049 1.091 1.4686 1.3392 1.4669 1.0966 1.4117 1.4016 1.3874 1.0903 1.3987 1.0912 1.4127 1.4001 1.0873 1.0839 1.5159 1.1033 1.1034 1.0992 1.0993 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 4 4 4 5 5 27 3 3 3 6 6 29 3 3 3 7 7 31 4 4 4 8 8 33 5 5 5 9 9 35 6 6 6 10 10 37 7 7 7 11 11 39 8 8 12 9 9 9 41 41 42 10 10 14 10 10 15 12 12 16 13 13 16 14 14 15 1 1 16 17 17 19 18 18 20 19 19 23 19 19 24 2 2 23 20 20 22 21 21 22 2 2 2 26 26 53 25 25 25 55 55 56 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 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 25 5 27 28 27 28 28 6 29 30 29 30 30 7 31 32 31 32 32 8 33 34 33 34 34 9 35 36 35 36 36 10 37 38 37 38 38 11 39 40 39 40 40 12 13 13 41 42 43 42 43 43 14 44 44 15 45 45 16 46 46 16 47 47 15 17 17 16 18 18 19 48 48 20 21 21 23 49 49 24 50 50 23 24 24 22 51 51 22 52 52 26 53 54 53 54 54 55 56 57 56 57 57 118.2256 111.4358 109.8976 109.9028 109.8523 109.8546 105.7409 111.3098 109.8304 109.8348 109.9634 109.9719 105.7831 111.4132 109.8817 109.8847 109.8548 109.8584 105.795 111.4439 110.1247 110.1308 109.6529 109.662 105.664 111.4933 109.9688 109.9724 109.7745 109.7773 105.6917 110.6844 109.9474 109.9388 110.5264 110.4853 105.1212 111.7084 109.8607 109.8638 109.7009 109.7027 105.8352 120.3158 120.2967 119.3853 111.1908 111.6131 111.616 107.4152 107.4177 107.358 120.3674 119.9257 119.7064 120.4098 119.9019 119.6879 120.1448 119.9112 119.9425 120.1116 119.9513 119.937 119.5777 120.1703 120.2519 113.4686 120.6406 125.8877 125.4154 119.6885 114.886 119.0045 121.449 119.54 120.6516 119.6347 119.7114 120.8292 120.0086 119.16 112.7775 125.5928 121.629 118.7642 121.8821 119.3536 118.5832 119.6175 121.7989 103.0846 108.3612 108.4071 112.8715 112.8633 110.7935 111.2382 111.2157 111.4418 106.4249 108.1676 108.1478 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 22 22 22 5 5 5 27 27 27 28 28 28 4 4 4 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 4 4 4 33 33 33 34 34 34 5 5 5 35 35 35 36 36 36 6 6 37 37 38 38 7 7 7 39 39 39 40 40 40 8 8 13 13 8 8 12 12 10 10 44 44 10 10 45 45 12 12 46 46 13 13 47 47 14 14 15 15 1 1 16 16 17 17 48 48 18 18 21 21 18 18 20 20 19 19 49 49 19 19 50 50 2 2 24 24 2 2 23 23 2 2 2 53 53 53 54 54 54 2 2 2 2 2 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 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 22 22 25 25 25 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 26 23 24 26 53 54 6 29 30 6 29 30 6 29 30 7 31 32 7 31 32 7 31 32 8 33 34 8 33 34 8 33 34 9 35 36 9 35 36 9 35 36 10 37 38 10 37 38 10 37 38 11 39 40 11 39 40 11 39 40 12 13 12 13 12 13 41 42 43 41 42 43 41 42 43 14 44 14 44 15 45 15 45 16 46 16 46 16 47 16 47 15 17 15 17 14 17 14 17 1 18 1 18 19 48 19 48 20 21 20 21 23 49 23 49 24 50 24 50 22 51 22 51 22 52 22 52 20 51 20 51 21 52 21 52 55 56 57 55 56 57 55 56 57 179.0841 -1.1996 -179.3351 60.8253 -59.4841 179.9891 57.9669 -57.9748 57.9768 -64.0454 -179.9871 -57.992 179.9857 64.044 -179.983 -57.9937 58.021 -57.9445 64.0448 -179.9405 57.9703 179.9596 -64.0258 179.9963 -58.082 58.0589 -58.0585 63.8631 -179.9959 58.0397 179.9613 -63.8977 -179.9926 58.0058 -57.985 58.0025 -63.9991 -179.9899 -57.9814 -179.983 64.0262 -179.9937 -57.5991 57.6696 57.8122 -179.7933 -64.5246 -57.7855 64.6091 179.8778 179.993 -58.0287 58.0103 -57.8932 64.085 -179.876 57.8729 179.8511 -64.1099 90.0466 -89.4015 -32.0093 148.5426 -147.9364 32.6155 -179.9959 60.0784 -60.0653 57.9339 -61.9917 177.8646 -57.9206 -177.8462 62.0101 -179.8142 -0.0714 -0.361 179.3817 179.6602 -0.0852 0.207 -179.5384 0.0074 179.56 -179.7359 -0.1834 0.3003 -179.7776 -179.9537 -0.0316 0.4992 -179.5457 -179.0532 0.9019 -0.6525 179.3924 179.4254 -0.5297 -132.9758 47.6669 46.979 -132.3783 1.0572 -177.7248 -179.628 1.59 -130.2318 50.6949 48.6017 -130.4716 -179.5998 0.9532 -0.5085 -179.9555 179.229 -0.2323 0.1606 -179.3007 0.3711 -179.5189 179.8176 -0.0724 0.3086 -179.9325 179.7743 -0.4667 179.8416 -0.2656 0.1126 -179.9946 179.8572 0.1037 -0.4501 179.7965 -59.1484 59.2947 -179.9472 57.5339 175.977 -63.265 -175.881 -57.438 63.3201 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 314 342 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 24753 NPrTT= 122903 LenC2= 15789 LenP2D= 47524. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 6.90D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 314 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00280 0.00302 0.00308 0.00310 0.00315 0.00331 0.00380 0.00407 0.00556 0.00795 0.00867 0.01521 0.01773 0.01832 0.01969 0.02029 0.02035 0.02054 0.02058 0.02065 0.02076 0.02082 0.02089 0.02096 0.02103 0.02110 0.02115 0.02116 0.02153 0.02174 0.02185 0.02539 0.03056 0.03398 0.03412 0.03422 0.03448 0.03478 0.03506 0.04057 0.04768 0.04770 0.04775 0.04784 0.04804 0.04818 0.05445 0.05480 0.05485 0.05558 0.05759 0.05774 0.05830 0.08296 0.08395 0.08416 0.08425 0.08456 0.08471 0.09351 0.11017 0.12183 0.12260 0.12267 0.12277 0.12303 0.12317 0.12895 0.13521 0.15367 0.15854 0.15997 0.15999 0.16000 0.16000 0.16001 0.16001 0.16004 0.16018 0.16023 0.16046 0.16067 0.16077 0.16240 0.19990 0.21331 0.21905 0.21906 0.21915 0.21917 0.21987 0.22011 0.22093 0.22151 0.22798 0.22998 0.23139 0.23665 0.24051 0.24217 0.24772 0.25239 0.25420 0.27017 0.27487 0.28844 0.28966 0.29000 0.29037 0.29096 0.29468 0.29945 0.30706 0.31115 0.32258 0.32686 0.32710 0.32839 0.32849 0.32856 0.32863 0.32895 0.32899 0.32903 0.32908 0.32913 0.32921 0.32927 0.33014 0.33311 0.33335 0.33762 0.33832 0.34117 0.34137 0.34165 0.34237 0.34291 0.34495 0.34745 0.34807 0.34921 0.34957 0.35021 0.35189 0.35636 0.36329 0.36628 0.37337 0.40783 0.41456 0.41579 0.41735 0.44314 0.44577 0.44990 0.45035 0.45493 0.45711 0.46804 0.48646 0.50547 0.54067 0.71662 RFO step: Lambda=-5.72994914D-08. 1 2 0.00100190 0.00000064 0.00000037 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 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 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 3.50014 2.64537 2.79327 2.92018 2.92059 2.09781 2.09768 2.91851 2.09859 2.09865 2.92008 2.09831 2.09848 2.93912 2.09533 2.09522 2.92122 2.09831 2.09816 2.87189 2.09360 2.09456 2.91760 2.09633 2.09640 2.68160 2.68149 2.08940 2.09116 2.09102 2.66144 2.07326 2.66101 2.07342 2.69527 2.07017 2.68884 2.06801 2.79682 2.58823 2.77202 2.08036 2.70737 2.69354 2.64746 2.07344 2.66356 2.06201 2.68078 2.68045 2.06749 2.06748 2.88369 2.09622 2.09632 2.08495 2.08483 2.08847 2.05798 1.97385 1.90858 1.90826 1.90754 1.90794 1.85382 1.97985 1.90685 1.90662 1.90664 1.90671 1.85288 1.98145 1.90639 1.90572 1.90647 1.90618 1.85326 1.96407 1.91520 1.91660 1.90486 1.90497 1.85489 1.97657 1.90935 1.90879 1.90566 1.90595 1.85347 1.97306 1.89471 1.89166 1.91961 1.91816 1.86313 1.97335 1.90478 1.90437 1.91214 1.91147 1.85389 2.11730 2.11264 2.05258 1.94704 1.93776 1.93677 1.88088 1.88130 1.87723 2.11806 2.08233 2.08273 2.12030 2.08109 2.08176 2.11054 2.08329 2.08903 2.11000 2.09223 2.08088 2.05455 2.09635 2.13214 1.98554 2.11000 2.18757 2.35909 1.95406 1.96974 2.03509 2.20685 2.04124 2.13168 2.07707 2.07442 2.12081 2.09115 2.07123 2.01807 2.17895 2.08616 2.08970 2.12065 2.07284 2.09675 2.07494 2.11150 1.86370 1.90822 1.90771 1.94414 1.94327 1.89626 1.93189 1.93098 1.92149 1.89070 1.89379 1.89399 3.13147 -0.01006 -3.12603 1.05173 -1.02193 3.13922 1.00757 -1.01239 1.00926 -1.12240 3.14082 -1.01372 3.13781 1.11785 3.13726 -1.01373 1.00594 -1.01537 1.11682 3.13648 1.00684 3.13904 -1.12449 3.13870 -1.01986 1.01293 -1.01272 1.11191 -3.13848 1.00717 3.13180 -1.11859 -3.14109 1.01213 -1.01116 1.00995 -1.12002 3.13988 -1.01002 -3.13998 1.11991 3.13107 -1.01723 1.00020 1.00059 3.13547 -1.13028 -1.01976 1.11513 3.13256 3.13801 -1.01239 1.00638 -1.01315 1.11963 3.13841 1.00650 3.13928 -1.12513 1.63550 -1.46566 -0.48541 2.69661 -2.53173 0.65029 -3.13935 1.04557 -1.04123 1.01518 -1.08309 3.11330 -1.01170 -3.10997 1.08642 -3.10895 0.02012 -0.00645 3.12263 3.11293 -0.03815 0.01031 -3.14076 -0.01311 3.10077 3.14100 -0.02830 0.00537 3.13353 -3.12674 0.00142 0.02818 -3.09550 -3.08561 0.07390 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0.00011 -0.00003 -0.00007 0.00004 0.00005 -0.00009 0.00002 -0.00018 0.00016 0.00007 -0.00010 0.00003 -0.00011 0.00020 -0.00009 0.00024 -0.00008 -0.00015 -0.00013 0.00003 0.00009 -0.00003 0.00011 -0.00008 0.00002 0.00000 -0.00002 0.00004 0.00009 -0.00013 0.00003 0.00009 -0.00012 0.00009 -0.00006 -0.00003 0.00005 -0.00009 0.00004 0.00005 -0.00005 -0.00003 0.00004 0.00004 -0.00005 0.00002 0.00000 -0.00016 0.00012 0.00001 0.00001 0.00010 0.00008 -0.00032 -0.00036 -0.00025 -0.00027 -0.00032 -0.00033 -0.00031 -0.00036 -0.00037 -0.00031 -0.00037 -0.00038 -0.00067 -0.00064 -0.00064 -0.00063 -0.00059 -0.00059 -0.00062 -0.00058 -0.00058 -0.00081 -0.00076 -0.00077 -0.00076 -0.00071 -0.00072 -0.00075 -0.00070 -0.00071 -0.00007 -0.00008 -0.00009 -0.00010 -0.00011 -0.00012 -0.00011 -0.00012 -0.00013 -0.00004 -0.00010 -0.00005 -0.00004 -0.00010 -0.00005 -0.00010 -0.00016 -0.00011 -0.00021 -0.00020 -0.00018 -0.00018 -0.00017 -0.00016 -0.00018 -0.00017 -0.00015 0.00143 0.00147 0.00144 0.00148 0.00145 0.00149 0.00000 -0.00002 0.00003 0.00001 -0.00001 0.00004 -0.00003 -0.00005 -0.00001 0.00007 -0.00014 0.00004 -0.00017 -0.00003 -0.00005 0.00000 -0.00001 -0.00004 -0.00019 0.00017 0.00002 -0.00004 0.00013 -0.00003 0.00014 -0.00001 -0.00013 0.00015 0.00003 0.00004 0.00018 -0.00012 0.00001 -0.00199 -0.00214 -0.00213 -0.00227 -0.00047 -0.00011 -0.00032 0.00005 0.00096 0.00129 0.00059 0.00092 0.00008 0.00013 -0.00021 -0.00017 -0.00013 0.00005 0.00020 0.00038 0.00007 0.00004 0.00002 -0.00001 -0.00004 0.00006 -0.00022 -0.00012 0.00007 0.00010 0.00009 0.00012 -0.00009 -0.00019 -0.00011 -0.00021 -0.00018 -0.00002 -0.00011 -0.00019 -0.00003 -0.00013 -0.00020 -0.00004 -0.00014 3.49967 2.64538 2.79341 2.92018 2.92060 2.09782 2.09768 2.91853 2.09860 2.09866 2.92007 2.09832 2.09849 2.93908 2.09533 2.09522 2.92124 2.09832 2.09816 2.87189 2.09359 2.09458 2.91763 2.09634 2.09640 2.68164 2.68148 2.08941 2.09118 2.09103 2.66141 2.07328 2.66103 2.07344 2.69528 2.07018 2.68887 2.06801 2.79690 2.58836 2.77193 2.08030 2.70743 2.69355 2.64742 2.07344 2.66356 2.06201 2.68079 2.68050 2.06752 2.06750 2.88369 2.09622 2.09633 2.08493 2.08482 2.08850 2.05788 1.97383 1.90861 1.90823 1.90757 1.90792 1.85382 1.97987 1.90687 1.90659 1.90666 1.90667 1.85289 1.98146 1.90639 1.90569 1.90649 1.90616 1.85327 1.96399 1.91520 1.91659 1.90494 1.90499 1.85489 1.97657 1.90937 1.90877 1.90565 1.90594 1.85348 1.97325 1.89467 1.89161 1.91948 1.91810 1.86322 1.97333 1.90477 1.90436 1.91216 1.91147 1.85391 2.11734 2.11272 2.05245 1.94703 1.93774 1.93673 1.88092 1.88135 1.87723 2.11817 2.08229 2.08266 2.12033 2.08114 2.08167 2.11055 2.08310 2.08919 2.11007 2.09212 2.08092 2.05445 2.09655 2.13205 1.98578 2.10991 2.18742 2.35896 1.95409 1.96983 2.03506 2.20695 2.04116 2.13170 2.07707 2.07441 2.12085 2.09124 2.07110 2.01811 2.17904 2.08604 2.08979 2.12059 2.07281 2.09680 2.07485 2.11154 1.86375 1.90817 1.90768 1.94418 1.94331 1.89621 1.93191 1.93098 1.92133 1.89082 1.89381 1.89400 3.13157 -0.00997 -3.12635 1.05136 -1.02218 3.13895 1.00725 -1.01272 1.00894 -1.12276 3.14045 -1.01403 3.13745 1.11747 3.13659 -1.01436 1.00530 -1.01600 1.11623 3.13589 1.00622 3.13845 -1.12507 3.13788 -1.02063 1.01216 -1.01348 1.11120 -3.13920 1.00642 3.13109 -1.11930 -3.14116 1.01205 -1.01125 1.00985 -1.12013 3.13976 -1.01013 -3.14011 1.11978 3.13103 -1.01733 1.00016 1.00054 3.13537 -1.13033 -1.01986 1.11497 3.13245 3.13781 -1.01259 1.00621 -1.01333 1.11946 3.13826 1.00631 3.13910 -1.12529 1.63693 -1.46419 -0.48397 2.69809 -2.53029 0.65178 -3.13935 1.04555 -1.04120 1.01519 -1.08310 3.11334 -1.01173 -3.11002 1.08641 -3.10888 0.01998 -0.00641 3.12245 3.11289 -0.03819 0.01031 -3.14077 -0.01315 3.10058 3.14118 -0.02828 0.00533 3.13366 -3.12677 0.00156 0.02817 -3.09563 -3.08546 0.07392 -0.02431 3.09910 3.13046 -0.02931 -2.65207 0.50261 0.50812 -2.62038 0.05184 -3.06046 -3.10371 0.06718 -3.06988 0.07729 0.04222 -3.09379 3.13924 0.00156 -0.00739 3.13812 -3.14159 0.00190 0.00559 -3.13410 0.00226 -3.13798 3.13994 -0.00030 0.00124 -3.14066 3.14095 -0.00095 -3.13668 0.00359 0.00487 -3.13805 3.13495 -0.00633 -0.00659 3.13531 -1.04859 1.04762 3.14093 1.03371 3.12992 -1.05996 -3.12981 -1.03360 1.05971 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000010 0.005620 0.001002 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.027836e-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 R51 R52 R53 R54 R55 R56 R57 R58 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 22 23 24 25 25 25 26 26 26 17 22 25 4 5 27 28 6 29 30 7 31 32 8 33 34 9 35 36 10 37 38 11 39 40 12 13 41 42 43 14 44 15 45 16 46 16 47 17 18 19 48 20 21 23 49 24 50 23 24 51 52 26 53 54 55 56 57 1.8522 1.3999 1.4781 1.5453 1.5455 1.1101 1.11 1.5444 1.1105 1.1106 1.5452 1.1104 1.1105 1.5553 1.1088 1.1087 1.5458 1.1104 1.1103 1.5197 1.1079 1.1084 1.5439 1.1093 1.1094 1.419 1.419 1.1057 1.1066 1.1065 1.4084 1.0971 1.4081 1.0972 1.4263 1.0955 1.4229 1.0943 1.48 1.3696 1.4669 1.1009 1.4327 1.4254 1.401 1.0972 1.4095 1.0912 1.4186 1.4184 1.0941 1.0941 1.526 1.1093 1.1093 1.1033 1.1032 1.1052 -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 = 0.0001|-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 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 22 4 4 4 5 5 27 3 3 3 6 6 29 3 3 3 7 7 31 4 4 4 8 8 33 5 5 5 9 9 35 6 6 6 10 10 37 7 7 7 11 11 39 8 8 12 9 9 9 41 41 42 10 10 14 10 10 15 12 12 16 13 13 16 14 14 15 1 1 16 17 17 19 18 18 20 19 19 23 19 19 24 2 2 23 20 20 22 21 21 22 2 2 2 26 26 53 25 25 25 55 55 56 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 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 25 5 27 28 27 28 28 6 29 30 29 30 30 7 31 32 31 32 32 8 33 34 33 34 34 9 35 36 35 36 36 10 37 38 37 38 38 11 39 40 39 40 40 12 13 13 41 42 43 42 43 43 14 44 44 15 45 45 16 46 46 16 47 47 15 17 17 16 18 18 19 48 48 20 21 21 23 49 49 24 50 50 23 24 24 22 51 51 22 52 52 26 53 54 53 54 54 55 56 57 56 57 57 117.9135 113.0931 109.3536 109.3353 109.2942 109.3167 106.2161 113.4371 109.2546 109.2415 109.2424 109.2462 106.162 113.529 109.2278 109.19 109.2329 109.2159 106.1838 112.533 109.7327 109.8133 109.1403 109.1467 106.2771 113.2491 109.3979 109.3655 109.1861 109.203 106.1962 113.0479 108.5588 108.3843 109.9854 109.9023 106.7498 113.0647 109.1358 109.1124 109.5576 109.5192 106.2199 121.3121 121.0451 117.6041 111.5574 111.0257 110.9686 107.7667 107.7907 107.5573 121.356 119.3085 119.3316 121.484 119.2379 119.2759 120.9248 119.3635 119.6928 120.894 119.8757 119.2259 117.7172 120.1121 122.1624 113.7632 120.8939 125.3386 135.1658 111.9596 112.8575 116.6019 126.443 116.9545 122.1363 119.0076 118.8557 121.5133 119.8139 118.6728 115.6271 124.8446 119.5282 119.7309 121.5043 118.7648 120.1348 118.8853 120.9798 106.7821 109.3332 109.3037 111.3908 111.3411 108.6476 110.6891 110.6372 110.093 108.329 108.5063 108.5179 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 22 22 22 5 5 5 27 27 27 28 28 28 4 4 4 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 4 4 4 33 33 33 34 34 34 5 5 5 35 35 35 36 36 36 6 6 37 37 38 38 7 7 7 39 39 39 40 40 40 8 8 13 13 8 8 12 12 10 10 44 44 10 10 45 45 12 12 46 46 13 13 47 47 14 14 15 15 1 1 16 16 17 17 48 48 18 18 21 21 18 18 20 20 19 19 49 49 19 19 50 50 2 2 24 24 2 2 23 23 2 2 2 53 53 53 54 54 2 2 2 2 2 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 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 22 22 25 25 25 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 23 24 26 53 54 6 29 30 6 29 30 6 29 30 7 31 32 7 31 32 7 31 32 8 33 34 8 33 34 8 33 34 9 35 36 9 35 36 9 35 36 10 37 38 10 37 38 10 37 38 11 39 40 11 39 40 11 39 40 12 13 12 13 12 13 41 42 43 41 42 43 41 42 43 14 44 14 44 15 45 15 45 16 46 16 46 16 47 16 47 15 17 15 17 14 17 14 17 1 18 1 18 19 48 19 48 20 21 20 21 23 49 23 49 24 50 24 50 22 51 22 51 22 52 22 52 20 51 20 51 21 52 21 52 55 56 57 55 56 57 55 56 179.42 -0.5761 -179.1084 60.2594 -58.5521 179.8642 57.7296 -58.0058 57.8261 -64.3086 179.956 -58.0819 179.7835 64.048 179.752 -58.0823 57.6358 -58.1765 63.9892 179.7073 57.6878 179.8535 -64.4284 179.8341 -58.4339 58.0367 -58.0245 63.7076 -179.8219 57.7068 179.4389 -64.0906 -179.9714 57.9906 -57.9354 57.8656 -64.1724 179.9017 -57.8697 -179.9077 64.1664 179.3972 -58.2828 57.3075 57.3294 179.6494 -64.7603 -58.4278 63.8922 179.4825 179.7948 -58.0059 57.6615 -58.0491 64.1503 179.8177 57.668 179.8673 -64.4653 93.7071 -83.9764 -27.8121 154.5044 -145.0577 37.2588 -179.8714 59.9067 -59.6579 58.1655 -62.0563 178.379 -57.9662 -178.1881 62.2473 -178.1299 1.1528 -0.3696 178.9132 178.3576 -2.1857 0.5909 -179.9523 -0.7512 177.6611 179.9662 -1.6216 0.3076 179.5379 -179.149 0.0813 1.6145 -177.3589 -176.7926 4.234 -1.3954 177.5555 179.3694 -1.6797 -151.8383 28.9198 29.2353 -150.0066 2.9971 -175.3451 -177.8115 3.8463 -175.9462 4.3543 2.3852 -177.3142 179.8602 0.0819 -0.411 179.8106 -179.9923 0.1061 0.3092 -179.5924 0.1252 -179.7954 179.9039 -0.0166 0.0734 -179.9499 179.9761 -0.0473 -179.7228 0.1999 0.2735 -179.8037 179.6242 -0.3519 -0.3717 179.6521 -60.0694 60.0253 179.9686 59.2384 179.3331 -60.7236 -179.3133 -59.2186 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 339.7091999999998 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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 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 0.4438 0.6213 -0.9796 1.2420 -141.9896 -158.4639 -161.8340 -16.1329 2.7933 -1.1137 12.1062 -4.3681 -7.7381 -16.1329 2.7933 -1.1137 -294.2037 -49.9029 -39.9711 -98.3367 84.5633 -18.8239 -2.2889 -25.4078 -17.3962 3.6775 -37927.3659 -1543.9860 -671.5955 -1266.5489 162.4284 58.4578 -16.6813 107.3189 -15.8381 -6483.7763 -6739.8981 -372.7896 -41.8133 48.7996 38.1507 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 339.7091999999998 AuxInfo=1/0/N:11,26,9,25,7,5,3,4,6,8,12,13,20,21,14,15,23,24,18,10,19,16,22,17,1,2/E:(11,12)(13,14)(15,16)(17,18)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:57ClOCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s10;s12;s13;s14s15;s1s16;s17;s18;s19;s19;s2;s20s22;s21s22;s2;s25;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s13;s14;s15;s18;s20;s21;s23;s24;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7103090 0.0325574 0.0322807 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= 276 276 276 276 276 MxSgAt= 57 MxSgA2= 57. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 24753 NPrTT= 122903 LenC2= 15487 LenP2D= 46601. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 6.03D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 274 274 275 275 275 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1466.36705837705 -1466.54266969676 -0.175611319701 -1466.87688623874 -0.334216541983 -1466.89052469004 -0.013638451298 -1466.94180902044 -0.051284330402 -1466.94245374433 -0.000644723890 -1466.94252221233 -0.000068468005 -1466.94254280637 -0.000020594040 -1466.94230978993 0.000233016441 -1466.94231546032 -0.000005670386 -1466.94231244508 0.000003015234 -1466.94231629416 -0.000003849072 -1466.94231638587 -0.000000091716 -1466.94231638693 -0.000000001059 -1466.94231638705 -0.000000000123 -1466.94231638704 0.000000000012 -1466.94231639 16 1.461404530625e+03 -7.681168847546e+03 2.628535042108e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349324 IEndB= 349324 NGot= 939524096 MDV= 939300643 LenX= 939300643 LenY= 939191302 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. 1.74585096e-01 2.44430381e-01 -3.85417896e-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 17 8 6 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 1 -0.008019803 0.033471263 0.034482029 -0.012637570 0.000671575 0.001040622 0.001755168 -0.005495112 -0.000295233 -0.001810111 0.005386573 0.000360762 -0.001862008 0.005813421 0.000358516 0.003183841 -0.002349581 -0.000169696 0.003057398 -0.004996788 -0.000343545 0.000216949 -0.005793900 -0.000249634 0.000929855 0.000737678 -0.000003139 0.008283253 -0.009479151 -0.001780160 0.006251869 0.000234849 -0.000265661 0.001309911 -0.000451235 -0.003498169 0.000089326 0.000602400 0.004148770 -0.003505759 -0.000296117 -0.007428823 0.000704031 0.001625664 0.008524379 -0.007494355 0.000358703 -0.001430421 0.021724869 -0.018199234 -0.016053005 -0.015710461 -0.008518840 -0.013553450 0.006580232 -0.003938396 -0.002510539 0.002316909 -0.006356881 -0.002282835 0.001650952 0.006967007 -0.001429544 -0.002029563 -0.012674862 0.001506753 0.000323869 0.000986688 -0.000031304 0.000577840 0.004361982 -0.000186994 -0.003458084 -0.008875509 0.000977600 -0.007518849 0.003628665 0.000414723 0.000056247 -0.000225877 0.001891024 -0.000120090 -0.000018822 -0.001931517 0.000005257 -0.000207827 0.002035413 -0.000170954 -0.000021208 -0.002061077 0.000140924 -0.000117219 0.002039978 -0.000035347 0.000074859 -0.002057565 0.000087824 -0.000626602 0.001048013 -0.000045596 -0.000512852 -0.001147030 0.000036205 -0.000091149 0.002184542 -0.000159124 0.000136237 -0.002202106 0.000439716 0.002685132 -0.001017862 0.000469043 0.002567410 0.001198469 -0.000735245 -0.000346617 0.001244317 -0.000875843 -0.000240792 -0.001217497 0.007093861 -0.000823948 -0.000375868 -0.001605986 0.002988868 0.005911487 -0.002130003 0.003551210 -0.005444852 0.002983022 -0.001122374 -0.004456720 0.003194967 -0.001965677 0.003899192 -0.003105876 0.001496356 -0.002692367 -0.001883589 0.000450072 0.001977689 0.005568718 -0.002424862 0.003098827 0.001853098 -0.003588319 0.000179480 0.001393376 0.000705611 -0.000684697 -0.003912182 -0.001779798 0.000549962 -0.002501430 0.006232464 -0.000761065 -0.000540012 0.005292581 -0.001623326 -0.000273424 0.005303449 0.000651513 0.001052512 -0.000714359 -0.003865168 0.001733078 -0.000016856 0.003610535 -0.002922853 0.005940048 -0.000283724 0.034482029 0.005821426 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1466.96324139735 -1466.96329310816 -0.000051710816 -1466.96337984907 -0.000086740914 -1466.96338182737 -0.000001978292 -1466.96338103176 0.000000795603 -1466.96338529131 -0.000004259548 -1466.96338539456 -0.000000103250 -1466.96338539667 -0.000000002113 -1466.96338539686 -0.000000000188 -1466.96338539691 -0.000000000044 -1466.96338540 10 1.460194773541e+03 -7.590138156623e+03 2.583568453788e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349324 IEndB= 349324 NGot= 939524096 MDV= 939300643 LenX= 939300643 LenY= 939191302 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-9.914835 -9.913893 -9.908921 -9.908746 -9.907247 -9.905441 -9.904889 -9.904702 -9.903746 -9.903193 -9.897339 -9.895718 -9.891263 -9.887963 -9.885750 -9.885673 -9.884431 -9.883396 -9.877311 -9.175563 -7.000807 -6.988022 -6.987422 -0.968383 -0.799163 -0.779604 -0.768637 -0.730872 -0.718254 -0.715171 -0.699216 -0.689029 -0.678561 -0.674345 -0.666418 -0.643517 -0.620697 -0.586506 -0.578577 -0.559480 -0.549862 -0.542381 -0.530356 -0.519482 -0.511928 -0.507294 -0.496855 -0.481102 -0.454713 -0.440907 -0.432155 -0.428297 -0.422537 -0.414172 -0.405772 -0.399484 -0.394060 -0.386168 -0.377026 -0.375043 -0.372225 -0.371594 -0.370532 -0.361176 -0.354677 -0.353534 -0.345524 -0.341563 -0.340210 -0.336602 -0.332740 -0.324294 -0.320284 -0.312657 -0.311155 -0.309099 -0.300867 -0.298060 -0.296060 -0.286243 -0.284107 -0.282297 -0.280475 -0.276360 -0.274461 -0.270176 -0.260661 -0.257346 -0.240275 -0.228538 -0.226207 -0.216430 -0.175838 -0.076620 -0.038225 -0.037863 -0.029088 -0.005246 0.026330 0.053695 0.082797 0.083553 0.084574 0.088966 0.091294 0.093791 0.099373 0.102402 0.110656 0.113564 0.115696 0.123085 0.124164 0.135747 0.141692 0.147088 0.150944 0.151146 0.153241 0.157292 0.158297 0.159581 0.160263 0.162426 0.164428 0.170228 0.174618 0.176785 0.177753 0.179769 0.180765 0.181926 0.185679 0.192125 0.194365 0.197014 0.200327 0.206322 0.207990 0.209661 0.213032 0.222018 0.226730 0.231956 0.233046 0.242816 0.246659 0.248189 0.255527 0.259235 0.265135 0.267195 0.275784 0.276968 0.280599 0.283360 0.289350 0.291355 0.296415 0.300950 0.305884 0.307790 0.308678 0.311033 0.312230 0.318210 0.321790 0.327921 0.328846 0.333586 0.336522 0.346891 0.348147 0.353600 0.358028 0.362047 0.366055 0.372580 0.373645 0.377260 0.383161 0.385330 0.389181 0.390033 0.391516 0.399248 0.407639 0.410475 0.416364 0.420578 0.426205 0.429344 0.433489 0.434277 0.437299 0.440519 0.449902 0.456430 0.462107 0.465103 0.474339 0.488275 0.494364 0.498582 0.502881 0.506001 0.512651 0.518474 0.532851 0.539734 0.541298 0.549951 0.556097 0.570187 0.576719 0.585636 0.608600 0.615775 0.621664 0.633729 0.651052 0.666170 0.672682 0.694637 0.698026 0.703219 0.721160 0.734767 0.742624 0.760657 0.771095 0.780435 0.810609 0.816652 0.827984 0.844319 0.851354 0.873207 0.880522 0.884743 0.907848 0.916699 0.928152 0.936247 0.950382 0.961929 0.968516 0.977253 0.979008 0.982275 0.987171 1.004724 1.005958 1.019009 1.020334 1.037088 1.042209 1.046638 1.052876 1.059043 1.066972 1.076643 1.077404 1.085999 1.088878 1.095814 1.097798 1.121179 1.140508 1.147839 1.160548 1.163573 1.174460 1.180818 1.184070 1.196042 1.198425 1.205811 1.210845 1.249701 1.268560 1.273556 1.300814 1.304172 1.337548 1.363137 1.383826 1.422960 1.430050 1.471044 1.478188 1.542638 1.795557 5.894610 5.929614 6.001195 8.875586 22.283867 22.407152 22.484272 22.496238 22.503609 22.549885 22.565492 22.574219 22.576658 22.591742 22.608960 22.624298 22.630421 22.646077 22.667350 22.681680 22.685479 22.692904 22.694806 22.723344 22.728020 22.767212 22.783678 22.796629 41.562265 217.782388 137.016812 29.116041 15.956742 15.955747 15.959573 15.954724 15.955174 15.953392 15.955402 15.954597 15.954381 15.954276 15.954135 15.954217 15.954539 15.954093 15.954455 15.956789 15.956343 15.958078 15.958086 15.958931 15.958143 15.958182 15.958263 15.957729 21.397972 20.479670 20.496693 20.496927 2.529538 1.862884 1.513988 1.955952 1.418114 1.800775 1.463109 1.647532 1.514122 1.610570 1.635739 1.531175 1.670486 1.538186 1.531905 1.488045 1.583839 1.459725 1.505819 1.512641 1.411052 1.202562 1.234690 1.297084 1.489845 1.280046 1.386469 1.037740 1.001863 1.236641 1.156193 1.340841 1.154055 1.297586 1.238063 1.179360 1.126013 1.055049 1.202705 1.094619 1.428320 1.225387 1.255723 1.099322 1.302067 1.176773 1.380139 1.299386 1.289020 1.299910 1.244643 1.418857 1.262781 1.382713 1.354966 1.338921 1.207561 1.248499 1.876780 1.708987 1.178059 1.044694 1.010175 1.655326 2.166545 1.714894 1.173067 1.168050 1.462035 1.577064 1.548090 1.385384 1.394198 1.945186 2.201260 1.665993 2.066744 1.115966 1.040347 1.106498 1.128375 0.965699 1.060769 1.505245 1.139964 1.376944 1.447291 1.236316 1.163257 1.137375 1.221902 1.000244 1.184402 1.142342 1.349331 1.313397 1.277947 1.306536 1.190634 1.203248 1.260559 1.100461 1.186473 1.466080 1.277836 1.286167 1.290001 1.106594 1.112219 1.188024 1.278821 1.260581 1.150065 1.292282 1.286158 1.158801 1.222376 1.505867 1.314152 1.102975 1.137639 1.296943 1.647270 1.360907 1.436631 1.419731 1.140787 1.568197 1.401508 1.364462 1.393026 1.251247 1.502584 1.472655 1.325415 1.138367 1.510641 1.332403 1.118678 1.465023 1.673060 1.251614 1.916775 1.514395 1.569647 1.466200 1.408800 1.493825 1.677614 1.471534 2.005625 1.738327 1.627289 1.694926 1.811774 1.651604 1.781108 1.791714 1.845812 1.532943 1.709002 1.999641 1.912531 1.837764 1.841717 2.162907 2.090564 1.924650 1.755003 1.702568 2.044133 1.902875 2.189639 2.169783 2.387980 1.988900 1.945525 1.961056 1.707574 2.443174 2.169246 1.733588 2.093888 1.864324 2.299435 2.353623 2.137477 2.348599 1.770813 1.621078 2.220217 2.093363 2.357918 2.436107 2.944991 2.797562 3.220437 2.291813 2.090642 2.068226 2.214158 1.886296 3.050472 2.284791 1.962808 2.653036 2.303745 2.329345 2.371154 2.515517 2.641918 2.750708 3.061430 2.722197 2.796587 2.811219 3.050492 2.896410 2.851466 2.976894 3.070510 3.034779 3.058465 2.906179 3.053820 2.672035 2.731089 3.044277 3.028181 3.072319 2.994234 3.062781 2.853623 2.854368 3.009288 2.860857 2.849776 2.459692 2.640512 2.657387 2.601951 3.010149 2.640493 2.861444 2.580820 2.713140 2.916835 2.568521 2.547708 2.654590 2.739965 2.728693 2.844914 2.662673 2.640901 2.923397 3.002445 2.702951 2.773462 2.829199 2.875796 2.756370 2.753159 2.777484 3.009933 2.781983 2.940782 2.915625 2.841001 5.385760 16.518837 16.579496 16.506997 34.884991 57.409992 57.406988 57.411033 57.404885 57.412594 57.414189 57.412766 57.407817 57.408246 57.408246 57.407208 57.383267 57.403457 57.398381 57.386789 57.375249 57.380541 57.383699 57.382573 57.398358 57.398685 57.398507 57.381434 57.380816 105.841843 561.992772 1.460194773541D+03 PT9234.800S Tue Oct 3 12:55:11 2017 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 0.74381 1.22405 0.97443 1.00971 1.08585 0.93205 1.80335 1.79199 1.79369 0.22677 0.22803 0.22794 0.93662 0.78814 0.80917 0.92024 0.74278 0.77670 1.13230 0.85935 0.94411 0.90001 1.05378 1.08973 1.30420 0.23997 0.26276 0.46737 1.17429 0.81420 0.72385 0.61302 0.86877 0.87704 0.91552 0.06114 0.12911 0.21755 1.17429 0.81420 0.72389 0.61298 0.86710 0.88047 0.91498 0.05318 0.12707 0.20704 1.17429 0.81421 0.72446 0.61010 0.86817 0.87876 0.91461 0.06046 0.12779 0.20826 1.17430 0.81418 0.72631 0.61267 0.86458 0.87180 0.92080 0.06545 0.11288 0.23414 1.17430 0.81422 0.72536 0.60498 0.86729 0.87770 0.91475 0.04801 0.12919 0.20397 1.17424 0.81413 0.72097 0.68901 0.87157 0.88522 0.92956 0.08201 0.14735 0.27247 1.17429 0.81427 0.72489 0.59911 0.86418 0.87950 0.91644 0.07223 0.11522 0.19967 1.17439 0.81389 0.75821 0.38521 0.90579 0.76189 0.92246 -0.13176 0.16110 -0.26658 1.17423 0.81433 0.72647 0.67267 0.90808 0.88910 0.92159 0.20205 0.16606 0.23514 1.17435 0.81398 0.75020 0.54305 0.91799 0.78036 0.93480 0.10174 0.24268 0.16961 1.17435 0.81398 0.75067 0.54534 0.91856 0.78132 0.93285 0.11671 0.24503 0.14465 1.17436 0.81394 0.75176 0.55054 0.92259 0.77432 0.92962 0.11646 0.23743 0.14716 1.17436 0.81396 0.75148 0.54586 0.91927 0.76821 0.93866 0.07592 0.21247 0.15522 1.17431 0.81388 0.75389 0.38833 0.89156 0.80236 0.93167 -0.18339 0.17326 -0.22311 1.17438 0.81375 0.74733 0.64667 0.95394 0.80990 0.82810 0.10318 0.07533 0.12766 1.17431 0.81395 0.74676 0.49981 0.91332 0.87377 0.85216 0.05372 0.20597 0.19689 1.17429 0.81396 0.75177 0.40311 0.90595 0.91942 0.80507 -0.13105 -0.23543 0.19720 1.17437 0.81402 0.75329 0.53541 0.92445 0.93875 0.76139 0.04093 0.18823 0.24009 1.17437 0.81392 0.75218 0.55549 0.93191 0.93069 0.75667 0.11887 0.10460 0.23347 1.17442 0.81399 0.77899 0.28335 0.78154 0.96146 0.81036 -0.02347 -0.11351 0.18867 1.17431 0.81406 0.74864 0.54345 0.94123 0.91190 0.79029 0.11208 0.11078 0.24432 1.17426 0.81410 0.74518 0.51452 0.91888 0.93094 0.81296 0.02476 0.16467 0.28424 1.17441 0.81419 0.75030 0.60520 0.89551 0.72949 0.96685 0.06842 0.06458 0.17960 1.17420 0.81431 0.72639 0.68337 0.86270 0.92976 0.93802 0.11978 0.21441 0.23366 0.51510 0.28544 0.51514 0.28571 0.51526 0.28647 0.51531 0.28665 0.51520 0.28979 0.51522 0.28995 0.51456 0.26872 0.51459 0.26931 0.51500 0.29252 0.51502 0.29269 0.51339 0.27605 0.51318 0.27627 0.51508 0.28827 0.51509 0.28836 0.51576 0.26614 0.51514 0.27153 0.51516 0.27163 0.51985 0.23980 0.51973 0.24025 0.51877 0.23061 0.51650 0.22995 0.51158 0.23744 0.51905 0.23723 0.51747 0.22562 0.51491 0.23004 0.52056 0.22976 0.51697 0.27334 0.51671 0.27177 0.50988 0.25589 0.50979 0.25538 0.51193 0.27983 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 Cl O C 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 H -0.015329 -0.253586 -0.394490 -0.375189 -0.381105 -0.397109 -0.359765 -0.586524 -0.359803 0.515409 -0.709725 -0.428772 -0.423464 -0.418186 -0.355421 0.477227 -0.280237 -0.330676 0.395721 -0.370921 -0.372187 0.344195 -0.391071 -0.384513 -0.248535 -0.696608 0.199462 0.199153 0.198265 0.198044 0.195009 0.194828 0.216727 0.216100 0.192480 0.192295 0.210554 0.210541 0.196659 0.196547 0.218098 0.213323 0.213217 0.240348 0.240020 0.250627 0.253552 0.250979 0.243715 0.256906 0.255050 0.249674 0.209690 0.211512 0.234230 0.234825 0.208238 0.00000 -9.92373 -9.91757 -9.91484 -9.91389 -9.90892 -9.90875 -9.90725 -9.90544 -9.90489 -9.90470 -9.90375 -9.90319 -9.89734 -9.89572 -9.89126 -9.88796 -9.88575 -9.88567 -9.88443 -9.88340 -9.87731 -9.17556 -7.00081 -6.98802 -6.98742 -0.96838 -0.79916 -0.77960 -0.76864 -0.73087 -0.71825 -0.71517 -0.69922 -0.68903 -0.67856 -0.67434 -0.66642 -0.64352 -0.62070 -0.58651 -0.57858 -0.55948 -0.54986 -0.54238 -0.53036 -0.51948 -0.51193 -0.50729 -0.49685 -0.48110 -0.45471 -0.44091 -0.43215 -0.42830 -0.42254 -0.41417 -0.40577 -0.39948 -0.39406 -0.38617 -0.37703 -0.37504 -0.37223 -0.37159 -0.37053 -0.36118 -0.35468 -0.35353 -0.34552 -0.34156 -0.34021 -0.33660 -0.33274 -0.32429 -0.32028 -0.31266 -0.31115 -0.30910 -0.30087 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0.46510 0.47434 0.48827 0.49436 0.49858 0.50288 0.50600 0.51265 0.51847 0.53285 0.53973 0.54130 0.54995 0.55610 0.57019 0.57672 0.58564 0.60860 0.61577 0.62166 0.63373 0.65105 0.66617 0.67268 0.69464 0.69803 0.70322 0.72116 0.73477 0.74262 0.76066 0.77110 0.78043 0.81061 0.81665 0.82798 0.84432 0.85135 0.87321 0.88052 0.88474 0.90785 0.91670 0.92815 0.93625 0.95038 0.96193 0.96852 0.97725 0.97901 0.98227 0.98717 1.00472 1.00596 1.01901 1.02033 1.03709 1.04221 1.04664 1.05288 1.05904 1.06697 1.07664 1.07740 1.08600 1.08888 1.09581 1.09780 1.12118 1.14051 1.14784 1.16055 1.16357 1.17446 1.18082 1.18407 1.19604 1.19842 1.20581 1.21084 1.24970 1.26856 1.27356 1.30081 1.30417 1.33755 1.36314 1.38383 1.42296 1.43005 1.47104 1.47819 1.54264 1.79556 5.89461 5.92961 6.00119 8.87559 22.28387 22.40715 22.48427 22.49624 22.50361 22.54989 22.56549 22.57422 22.57666 22.59174 22.60896 22.62430 22.63042 22.64608 22.66735 22.68168 22.68548 22.69290 22.69481 22.72334 22.72802 22.76721 22.78368 22.79663 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0.29724 0.51392 0.27456 0.51366 0.27520 0.51346 0.29800 0.51350 0.29825 0.51351 0.27900 0.51255 0.28037 0.51418 0.29093 0.51417 0.29126 0.51140 0.27344 0.51090 0.27913 0.51093 0.27922 0.51619 0.25036 0.51606 0.25141 0.51681 0.24659 0.51336 0.23629 0.51274 0.26928 0.51657 0.25828 0.51259 0.23221 0.51197 0.23793 0.51646 0.23995 0.51463 0.27518 0.51456 0.27497 0.50837 0.25916 0.50836 0.25902 0.50755 0.28441 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 Cl O C 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 H -0.092447 -0.260046 -0.387005 -0.362030 -0.370328 -0.390880 -0.354051 -0.571891 -0.355990 0.501910 -0.696490 -0.430320 -0.410797 -0.406607 -0.370192 0.491992 -0.293439 -0.233545 0.503573 -0.396005 -0.390918 0.329627 -0.390275 -0.363393 -0.245453 -0.684658 0.194591 0.194598 0.192092 0.192393 0.189675 0.189133 0.211513 0.211136 0.188533 0.188250 0.207496 0.207074 0.194883 0.194563 0.215155 0.209977 0.209848 0.233455 0.232530 0.236609 0.250347 0.217981 0.225147 0.255202 0.250092 0.243585 0.210194 0.210473 0.232469 0.232622 0.208041 0.00000 -9.45987202e-02 1.23504316e-02 -1.99279837e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2404 0.0314 -0.5065 0.5616 -129.5031 -165.5620 -161.0455 -14.4436 -3.1657 4.6438 22.5338 -13.5251 -9.0087 -14.4436 -3.1657 4.6438 -417.6038 -86.3006 -74.5302 -62.0367 78.7666 41.2035 -8.4675 -38.2426 -29.4887 -23.2836 -38300.1468 -1177.3926 -1152.3996 -1156.4404 -414.0043 221.4610 -62.6756 106.4095 -67.0744 -6996.8524 -7132.2429 -377.0787 135.5351 27.9196 105.7860 0 -1466.9633854 8.679E-9 2.179E-5 16.7533045,-10.0555914,-6.6977131,-10.7384462,-2.3536401,3.4525466 C01 [X(C24H31Cl1O1)] -0.0945987 0.0123504 -0.1992798 @ 0.000011578 -0.000049808 -0.000071670 -0.000011064 -0.000028848 -0.000031203 -0.000001416 -0.000003759 -0.000002687 0.000001849 -0.000004007 0.000001713 0.000003796 0.000001299 0.000000291 -0.000003151 -0.000000732 0.000003897 -0.000007393 -0.000005285 -0.000006084 0.000006246 0.000001676 -0.000003093 0.000003120 -0.000018219 -0.000001665 0.000029832 -0.000022672 0.000013039 0.000017683 0.000003784 -0.000012621 -0.000027882 0.000001296 0.000016942 -0.000007050 0.000009998 -0.000009544 0.000001613 -0.000012376 0.000012550 -0.000005131 0.000015471 0.000006364 0.000001610 -0.000019832 -0.000053552 0.000000286 0.000094941 0.000170907 -0.000060461 -0.000018468 -0.000094087 0.000045873 -0.000008283 0.000038908 -0.000016315 -0.000005592 -0.000009671 -0.000002240 0.000000171 -0.000001888 -0.000003144 0.000001091 -0.000010481 0.000020404 0.000018233 0.000030001 0.000017904 0.000000263 0.000004607 -0.000022073 0.000019146 0.000016687 -0.000010538 -0.000020482 -0.000031467 -0.000000549 0.000001238 -0.000002422 0.000001373 -0.000005324 -0.000004010 0.000001711 0.000000029 0.000007554 -0.000003477 -0.000004745 0.000001561 0.000000437 -0.000000787 0.000004275 -0.000002426 -0.000008004 -0.000001015 0.000001974 0.000000981 -0.000001602 0.000002370 -0.000002078 -0.000000633 0.000001532 0.000000174 -0.000003815 0.000001077 -0.000007410 -0.000007363 -0.000007304 0.000007246 0.000001008 -0.000002287 0.000010354 0.000013223 -0.000001776 -0.000000793 0.000000504 -0.000001715 -0.000005853 -0.000002378 0.000000424 -0.000011127 -0.000005551 -0.000003710 -0.000000056 -0.000003544 -0.000006075 -0.000007561 -0.000011978 0.000000805 -0.000003782 -0.000004394 -0.000000166 0.000006217 0.000011490 0.000006762 -0.000003561 -0.000007755 0.000004881 0.000012884 0.000003935 0.000010750 0.000008554 0.000015150 -0.000001477 -0.000004139 0.000003645 -0.000008647 0.000016181 -0.000005136 -0.000002081 -0.000009392 -0.000003180 0.000004577 0.000015598 0.000001341 0.000007756 0.000004341 -0.000001521 0.000002329 0.000012483 0.000004789 0.000001898 0.000006826 0.000003882 0.000003414 0.000008215 0.000009060 0.000003684 0.000014281 0.000008685 339.7091999999998 AuxInfo=1/0/N:11,26,9,25,7,5,3,4,6,8,12,13,20,21,14,15,23,24,18,10,19,16,22,17,1,2/E:(11,12)(13,14)(15,16)(17,18)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:57ClOCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s10;s12;s13;s14s15;s1s16;s17;s18;s19;s19;s2;s20s22;s21s22;s2;s25;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s13;s14;s15;s18;s20;s21;s23;s24;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000118488 EM64L-G09RevD.01 3-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C24H31ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 339.7091999999998 0 1 AuxInfo=1/0/N:11,26,9,25,7,5,3,4,6,8,12,13,20,21,14,15,23,24,18,10,19,16,22,17,1,2/E:(11,12)(13,14)(15,16)(17,18)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:57ClOCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s10;s12;s13;s14s15;s1s16;s17;s18;s19;s19;s2;s20s22;s21s22;s2;s25;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s13;s14;s15;s18;s20;s21;s23;s24;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9001.inp" -scrdir="/scratch/" chk=000118488-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 000118488 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 35 16 12 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 1 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000165 0.000046 0.077016 0.022841 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.068375e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2079.4115429931 330 760 330 100 100 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F C24H31ClO 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 0 339.7091999999998 AuxInfo=1/0/N:11,26,9,25,7,5,3,4,6,8,12,13,20,21,14,15,23,24,18,10,19,16,22,17,1,2/E:(11,12)(13,14)(15,16)(17,18)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:57ClOCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s10;s12;s13;s14s15;s1s16;s17;s18;s19;s19;s2;s20s22;s21s22;s2;s25;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s13;s14;s15;s18;s20;s21;s23;s24;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7103090 0.0325574 0.0322807 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= 24753 NPrTT= 122903 LenC2= 15487 LenP2D= 46601. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 6.03D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 275 275 275 276 276 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1466.42698205797 -1466.58410092783 -0.157118869859 -1466.90027618350 -0.316175255668 -1466.89853062083 0.001745562664 -1466.96223410147 -0.063703480634 -1466.96300697350 -0.000772872039 -1466.96314159860 -0.000134625095 -1466.96319879916 -0.000057200564 -1466.96338008787 -0.000181288709 -1466.96338473910 -0.000004651226 -1466.96338267952 0.000002059583 -1466.96338587407 -0.000003194548 -1466.96338594290 -0.000000068830 -1466.96338594548 -0.000000002583 -1466.96338594568 -0.000000000201 -1466.96338594572 -0.000000000041 -1466.96338595 16 1.460194708301e+03 -7.590137810178e+03 2.583568172938e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 349876 IEndB= 349876 NGot= 939524096 MDV= 939300091 LenX= 939300091 LenY= 939190750 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= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523192 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= 510000000 NMat= 174 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= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 2.30D-14 1.00D-09 XBig12= 1.39D+03 3.24D+01. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.30D-14 1.00D-09 XBig12= 3.42D+02 3.12D+00. 171 vectors produced by pass 2 Test12= 2.30D-14 1.00D-09 XBig12= 1.03D+00 7.93D-02. 170 vectors produced by pass 3 Test12= 2.30D-14 1.00D-09 XBig12= 5.72D-04 1.57D-03. 91 vectors produced by pass 4 Test12= 2.30D-14 1.00D-09 XBig12= 7.15D-08 1.75D-05. 6 vectors produced by pass 5 Test12= 2.30D-14 1.00D-09 XBig12= 6.22D-12 2.16D-07. 2 vectors produced by pass 6 Test12= 2.30D-14 1.00D-09 XBig12= 2.07D-15 2.63D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 782 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 331.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 572.890 -3.962 245.255 48.042 -6.534 177.014 855.080 -29.219 512.225 108.084 -32.802 296.859 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6355.100S Tue Oct 3 13:21:53 2017 -100.69642 -18.79256 -9.96603 -9.96224 -9.95896 -9.92375 -9.91756 -9.91484 -9.91391 -9.90891 -9.90876 -9.90725 -9.90543 -9.90490 -9.90472 -9.90374 -9.90320 -9.89734 -9.89572 -9.89126 -9.88796 -9.88574 -9.88567 -9.88443 -9.88339 -9.87731 -9.17557 -7.00081 -6.98803 -6.98743 -0.96838 -0.79917 -0.77960 -0.76864 -0.73087 -0.71825 -0.71517 -0.69922 -0.68903 -0.67856 -0.67435 -0.66642 -0.64352 -0.62070 -0.58651 -0.57858 -0.55948 -0.54987 -0.54238 -0.53036 -0.51948 -0.51193 -0.50729 -0.49686 -0.48110 -0.45472 -0.44091 -0.43215 -0.42829 -0.42254 -0.41417 -0.40577 -0.39948 -0.39406 -0.38617 -0.37703 -0.37504 -0.37223 -0.37160 -0.37053 -0.36118 -0.35468 -0.35353 -0.34553 -0.34156 -0.34021 -0.33660 -0.33274 -0.32429 -0.32029 -0.31266 -0.31115 -0.30910 -0.30087 -0.29806 -0.29606 -0.28624 -0.28411 -0.28230 -0.28047 -0.27636 -0.27446 -0.27018 -0.26066 -0.25735 -0.24028 -0.22854 -0.22621 -0.21643 -0.17584 -0.07663 -0.03823 -0.03787 -0.02909 -0.00525 0.02633 0.05369 0.08280 0.08356 0.08456 0.08897 0.09129 0.09378 0.09937 0.10240 0.11066 0.11357 0.11569 0.12309 0.12417 0.13575 0.14169 0.14709 0.15094 0.15114 0.15324 0.15729 0.15830 0.15958 0.16026 0.16243 0.16443 0.17023 0.17462 0.17679 0.17776 0.17978 0.18078 0.18193 0.18568 0.19212 0.19436 0.19702 0.20033 0.20632 0.20799 0.20966 0.21304 0.22201 0.22673 0.23195 0.23304 0.24282 0.24666 0.24818 0.25552 0.25925 0.26513 0.26720 0.27573 0.27696 0.28060 0.28335 0.28935 0.29135 0.29641 0.30094 0.30588 0.30780 0.30867 0.31104 0.31223 0.31821 0.32179 0.32792 0.32889 0.33357 0.33654 0.34687 0.34814 0.35359 0.35803 0.36204 0.36604 0.37258 0.37362 0.37726 0.38314 0.38531 0.38918 0.39002 0.39151 0.39920 0.40762 0.41042 0.41634 0.42057 0.42618 0.42932 0.43345 0.43426 0.43730 0.44051 0.44987 0.45642 0.46205 0.46509 0.47434 0.48826 0.49436 0.49858 0.50284 0.50600 0.51263 0.51847 0.53285 0.53971 0.54130 0.54993 0.55608 0.57018 0.57669 0.58561 0.60859 0.61576 0.62165 0.63371 0.65104 0.66615 0.67269 0.69462 0.69803 0.70319 0.72114 0.73476 0.74260 0.76065 0.77109 0.78040 0.81060 0.81664 0.82797 0.84432 0.85134 0.87320 0.88051 0.88475 0.90785 0.91670 0.92816 0.93626 0.95038 0.96194 0.96852 0.97726 0.97901 0.98227 0.98717 1.00472 1.00597 1.01902 1.02034 1.03709 1.04222 1.04667 1.05288 1.05907 1.06697 1.07665 1.07741 1.08600 1.08885 1.09581 1.09779 1.12118 1.14051 1.14785 1.16055 1.16358 1.17446 1.18082 1.18407 1.19602 1.19843 1.20582 1.21080 1.24969 1.26857 1.27356 1.30081 1.30417 1.33758 1.36315 1.38380 1.42294 1.43004 1.47104 1.47817 1.54263 1.79554 5.89457 5.92960 6.00121 8.87557 22.28386 22.40714 22.48427 22.49624 22.50361 22.54988 22.56549 22.57422 22.57664 22.59174 22.60896 22.62430 22.63042 22.64608 22.66736 22.68168 22.68549 22.69290 22.69481 22.72334 22.72802 22.76721 22.78367 22.79662 41.56227 217.78238 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 Cl O C 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 H -0.092385 -0.259986 -0.386974 -0.362025 -0.370296 -0.390830 -0.354014 -0.571959 -0.355951 0.501843 -0.696471 -0.430334 -0.410742 -0.406640 -0.369997 0.491830 -0.293525 -0.233578 0.503712 -0.395977 -0.390902 0.329321 -0.390356 -0.363290 -0.245440 -0.684702 0.194570 0.194591 0.192093 0.192379 0.189666 0.189111 0.211488 0.211159 0.188511 0.188234 0.207512 0.207096 0.194873 0.194549 0.215147 0.209961 0.209838 0.233493 0.232523 0.236608 0.250325 0.218006 0.225144 0.255173 0.250117 0.243638 0.210210 0.210496 0.232477 0.232640 0.208042 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 Cl O C C C C C C C C C C C C C C C C C C C C C C C C -0.092385 -0.259986 0.002187 0.022447 0.008481 0.031816 0.022731 -0.157351 0.033471 0.501843 -0.061525 -0.196841 -0.178219 -0.170032 -0.119672 0.491830 -0.293525 -0.015572 0.503712 -0.170833 -0.135729 0.329321 -0.140239 -0.119652 0.175266 -0.011544 0.00000 9.37235199e-02 -1.54066523e-01 1.27502732e-01 5.72889646e+02 -3.96204921e+00 2.45254923e+02 4.80418719e+01 -6.53383988e+00 1.77013591e+02 -13.8397 -0.0019 -0.0014 0.0021 3.1210 5.6587 8.4538 13.5447 16.1978 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -10.7166 12.9903 15.9621 25.9404 34.7855 40.3650 46.5381 57.3981 65.9075 78.7849 82.2961 97.4437 101.1808 118.3957 127.4553 136.8398 146.2883 152.4414 176.1406 193.0528 225.1001 235.6229 240.1677 247.1566 252.0766 297.2111 307.3534 331.7819 351.1318 394.4820 399.2351 404.6549 415.1155 422.2679 439.7652 465.9786 502.5258 528.0742 548.1959 573.4627 598.2994 613.2123 635.3078 655.6269 720.4627 726.6730 732.4785 736.7497 745.8193 755.6039 788.9984 796.9176 809.3775 824.0775 825.3325 834.7588 843.4036 851.8955 854.5957 888.6447 889.2392 894.0644 902.7456 931.1251 953.6353 958.6348 964.7624 974.3900 985.1072 1001.5438 1004.4443 1008.6962 1013.7862 1035.9521 1040.5266 1057.5469 1075.5324 1078.0157 1080.7921 1114.8837 1118.7653 1124.5757 1134.4419 1135.4982 1178.9377 1186.0370 1191.7888 1199.5356 1213.2621 1221.0942 1225.0889 1234.8361 1256.3676 1257.6563 1262.8073 1267.6323 1280.6764 1283.3261 1291.6484 1293.4944 1294.7518 1296.5920 1313.2411 1323.6823 1324.2741 1343.1803 1354.3572 1354.8694 1366.8639 1369.2716 1387.3603 1389.1627 1399.9358 1411.9195 1429.9257 1459.4846 1459.8019 1461.0367 1463.9252 1466.2367 1472.7700 1476.6630 1477.9216 1479.6473 1485.5486 1486.7238 1488.1715 1495.3632 1506.3365 1565.0242 1567.5771 1610.2201 1620.9727 1633.7682 2948.1965 2949.7815 2952.5739 2957.6274 2959.4224 2966.6331 2967.7710 2971.7084 2976.7072 2982.9951 2989.3651 2997.4258 3000.7863 3013.1070 3016.5560 3023.0765 3036.3824 3048.1041 3068.1072 3070.6098 3082.4787 3094.9201 3106.2971 3117.8521 3121.1171 3121.2878 3147.6424 3155.3512 3160.9878 3166.5054 3194.2906 2.3276 3.2011 3.5556 4.3223 3.5832 3.7669 3.9483 4.6982 3.5247 1.8002 4.6501 3.0938 3.5005 1.7533 1.9846 3.8708 2.1645 3.8734 4.9763 6.9735 5.2148 1.1078 1.8530 2.5166 3.2333 4.8940 3.6304 3.3211 3.5933 4.2996 4.4566 2.8913 3.1460 3.8358 3.4560 3.1923 3.7915 2.7019 4.1089 3.0880 6.5926 5.1473 6.7829 6.6434 1.0613 1.0789 3.3979 3.9849 1.1213 4.2328 1.1944 3.8055 1.2388 2.8471 1.5174 1.2143 1.4387 1.7105 1.2665 1.4985 1.8833 5.3647 3.4198 1.2437 1.4081 1.4189 1.3696 1.3924 4.0731 2.7178 1.1746 3.4928 3.2099 2.8023 3.1602 3.0014 1.3023 2.3204 2.2263 2.1365 2.5857 1.4732 1.2918 1.4388 1.9840 1.7759 1.4329 1.3605 1.2731 1.4625 2.2270 2.4079 1.3485 1.2990 1.1414 3.7866 1.0765 1.1151 1.4514 1.2239 1.2062 1.1171 1.3214 1.4573 1.4054 1.4775 1.6359 1.6287 1.3887 3.6686 2.4638 1.2177 1.2894 3.4016 3.8732 1.0738 1.0739 1.0399 1.0676 1.0843 1.0849 1.0968 1.0426 1.0850 1.0891 1.2058 1.0925 2.0469 2.3825 6.5214 6.6311 6.3428 6.4009 7.2476 1.0587 1.0586 1.0591 1.0554 1.0590 1.0589 1.0588 1.0363 1.0591 1.0966 1.0987 1.0362 1.1012 1.1022 1.1075 1.1042 1.1048 1.1048 1.1006 1.0993 1.0853 1.0989 1.1014 1.0881 1.0890 1.0894 1.0950 1.0893 1.0946 1.0949 1.0935 0.0002 0.0003 0.0005 0.0017 0.0026 0.0036 0.0050 0.0091 0.0090 0.0066 0.0186 0.0173 0.0211 0.0145 0.0190 0.0427 0.0273 0.0530 0.0910 0.1531 0.1557 0.0362 0.0630 0.0906 0.1210 0.2547 0.2021 0.2154 0.2610 0.3942 0.4185 0.2789 0.3194 0.4030 0.3938 0.4084 0.5641 0.4439 0.7275 0.5983 1.3904 1.1404 1.6130 1.6825 0.3246 0.3357 1.0741 1.2744 0.3675 1.4239 0.4381 1.4239 0.4781 1.1392 0.6090 0.4985 0.6029 0.7314 0.5450 0.6972 0.8774 2.5266 1.6421 0.6353 0.7545 0.7683 0.7511 0.7789 2.3289 1.6063 0.6982 2.0938 1.9437 1.7719 2.0159 1.9777 0.8876 1.5888 1.5322 1.5646 1.9068 1.0977 0.9795 1.0930 1.6247 1.4719 1.1991 1.1534 1.1041 1.2848 1.9693 2.1633 1.2541 1.2105 1.0724 3.5849 1.0403 1.0820 1.4267 1.2065 1.1913 1.1065 1.3427 1.5044 1.4521 1.5705 1.7679 1.7615 1.5287 4.0526 2.7941 1.3845 1.4889 3.9954 4.6660 1.3476 1.3483 1.3078 1.3480 1.3734 1.3865 1.4091 1.3418 1.3995 1.4161 1.5703 1.4255 2.6967 3.1851 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1.5295 1.3307 0.1403 0.0029 1.2877 5.0849 7.1975 60.8957 11.0503 55.0968 6.6030 2.0215 0.0488 0.0580 11.9978 0.5729 0.0455 2.2697 43.1574 12.3087 0.3158 2.9646 44.9057 31.0030 4.1095 147.5557 3.6664 15.2373 51.2857 132.6775 13.8459 2.8038 4.2336 0.0126 40.3999 29.0470 65.8793 53.0014 40.2447 116.3563 0.4279 0.7174 33.9119 0.8870 0.2743 34.4205 0.9206 53.2738 137.2619 96.3859 57.7397 22.3391 29.2357 34.7505 13.3179 41.2855 9.5984 14.6134 19.0779 3.7618 11.3307 5.5039 17 8 6 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 1 0.00 0.01 -0.02 -0.02 -0.02 0.04 0.01 0.07 -0.06 0.00 0.00 -0.03 0.02 -0.05 0.05 0.00 0.06 -0.08 0.03 0.04 0.00 0.00 0.02 -0.05 0.04 -0.13 0.15 0.00 0.02 -0.05 0.05 -0.02 0.10 -0.01 0.02 -0.04 0.01 0.01 -0.06 -0.01 0.01 -0.04 0.01 0.01 -0.05 0.00 0.01 -0.04 0.00 0.01 -0.03 -0.01 0.00 -0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.02 -0.01 0.03 -0.02 -0.01 0.02 -0.01 -0.01 0.02 -0.02 -0.02 0.06 -0.02 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