Gaussian 09 GINC-KIMIK2034 CBGUSER 000202282 EM64L-G09RevD.01 7-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 306.2521999999998 0 1 AuxInfo=1/0/N:14,25,24,22,23,6,8,20,21,4,12,18,11,16,7,17,15,13,19,9,10,3,5,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,12.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,23.3/rA:52ONCCC3CCCC3C3CCC3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s2;s6s7;s5;s5;s9;s11;s10s12;s2;s9;s10;s13;s16;s1s17s18;s15;s15;s20;s21;s22s23;s1;s3;s4;s4;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28123.inp" -scrdir="/scratch/" chk=000202282.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 000202282 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 16 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 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 14 14 14 15 15 16 16 17 17 18 18 20 20 21 21 22 22 23 23 24 25 25 25 19 25 3 7 14 4 5 26 6 27 28 9 10 8 29 30 8 31 32 33 34 11 15 13 16 12 35 36 13 37 38 17 39 40 41 20 21 18 42 19 43 19 44 22 45 23 46 24 47 24 48 49 50 51 52 1.3787 1.4475 1.5095 1.5027 1.4944 1.5467 1.5243 1.1268 1.5322 1.1051 1.1078 1.3524 1.4765 1.5331 1.1065 1.1057 1.5371 1.1116 1.1113 1.1084 1.1047 1.5075 1.4801 1.4214 1.4014 1.5337 1.1109 1.1079 1.5041 1.1117 1.1075 1.3927 1.1039 1.1 1.1006 1.4041 1.4036 1.3987 1.0982 1.4082 1.0862 1.3978 1.0831 1.3969 1.0884 1.3974 1.0882 1.3989 1.0887 1.3985 1.0886 1.0877 1.0937 1.0937 1.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 3 3 7 2 2 2 4 4 5 3 3 3 6 6 27 3 3 9 4 4 4 8 8 29 2 2 2 8 8 31 6 6 6 7 7 33 5 5 11 5 5 13 9 9 9 12 12 35 11 11 11 13 13 37 10 10 12 2 2 2 39 39 40 9 9 20 10 10 18 13 13 19 16 16 19 1 1 17 15 15 22 15 15 23 20 20 24 21 21 24 22 22 23 1 1 1 50 50 51 1 2 2 2 3 3 3 3 3 3 4 4 4 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 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 25 7 14 14 4 5 26 5 26 26 6 27 28 27 28 28 9 10 10 8 29 30 29 30 30 8 31 32 31 32 32 7 33 34 33 34 34 11 15 15 13 16 16 12 35 36 35 36 36 13 37 38 37 38 38 12 17 17 39 40 41 40 41 41 20 21 21 18 42 42 19 43 43 19 44 44 17 18 18 22 45 45 23 46 46 24 47 47 24 48 48 23 49 49 50 51 52 51 52 52 117.7897 110.4862 110.8895 109.7876 109.6938 111.32 109.8149 109.7785 107.266 108.876 110.8828 109.2066 110.1482 110.7313 109.7255 106.0338 120.1807 120.3641 119.407 109.9029 110.3202 110.0527 110.2207 110.2111 106.0715 110.0975 107.4938 112.7434 109.4954 109.9376 106.9577 110.9647 109.6177 110.5986 109.3856 109.699 106.4665 121.4601 124.4557 114.0827 118.7734 122.6473 118.5717 111.0577 108.866 110.8679 110.1464 109.8262 105.9472 111.0134 110.0794 109.8831 108.6414 111.3058 105.778 119.528 120.8023 119.6677 108.6639 114.8099 109.2556 108.2182 106.9675 108.6426 120.2092 119.9957 119.7824 121.601 119.865 118.5327 118.7922 121.9309 119.2757 118.4367 119.6895 121.8735 112.5852 125.6496 121.7647 119.9541 119.7254 120.3205 119.9506 119.7761 120.2731 120.2118 119.8561 119.9322 120.2158 119.8503 119.9339 119.8851 120.0479 120.067 110.3049 110.3113 101.8619 111.8557 111.0386 111.0452 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 19 19 19 7 7 7 14 14 14 3 3 3 14 14 14 3 3 3 7 7 7 2 2 2 5 5 5 26 26 26 2 2 4 4 26 26 3 3 3 27 27 27 28 28 28 3 3 10 10 3 3 9 9 4 4 4 29 29 29 30 30 30 2 2 2 31 31 31 32 32 32 5 5 5 15 15 15 5 5 11 11 5 5 16 16 5 5 13 13 9 9 9 35 35 35 36 36 36 11 11 37 37 38 38 10 10 12 12 9 9 21 21 9 9 20 20 10 10 42 42 13 13 43 43 16 16 44 44 15 15 45 45 15 15 46 46 20 20 47 47 21 21 48 48 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 9 9 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 15 15 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 22 22 22 22 23 23 23 23 19 19 25 25 25 3 3 3 3 3 3 7 7 7 7 7 7 14 14 14 14 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 15 15 15 15 13 13 13 13 16 16 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 17 18 50 51 52 4 5 26 4 5 26 8 31 32 8 31 32 39 40 41 39 40 41 6 27 28 6 27 28 6 27 28 9 10 9 10 9 10 8 29 30 8 29 30 8 29 30 11 15 11 15 13 16 13 16 7 33 34 7 33 34 7 33 34 6 33 34 6 33 34 6 33 34 12 35 36 12 35 36 20 21 20 21 12 17 12 17 18 42 18 42 13 37 38 13 37 38 13 37 38 10 17 10 17 10 17 19 43 19 43 22 45 22 45 23 46 23 46 19 44 19 44 1 18 1 18 1 17 1 17 24 47 24 47 24 48 24 48 23 49 23 49 22 49 22 49 -179.599 0.1313 62.0525 -62.0177 -179.9878 59.8585 -178.4391 -57.7906 -178.1762 -56.4739 64.1747 -60.0749 -179.2792 63.0937 177.3134 58.1091 -59.518 63.427 -57.8845 179.804 -174.2004 64.488 -57.8235 -57.7442 179.972 63.9086 179.6345 57.3507 -58.7127 61.4836 -60.8002 -176.8636 119.1557 -63.3848 -119.1912 58.2683 -2.0432 175.4164 55.5127 -66.227 177.066 176.9042 55.1645 -61.5425 -66.3877 171.8726 55.1656 176.3274 -4.1456 -1.1564 178.3706 -157.9605 23.0596 19.5187 -159.4613 -55.5313 65.3946 -177.5122 66.2677 -172.8064 -55.7132 -176.9898 -56.064 61.0292 57.9226 -63.1401 -179.5731 175.8984 54.8357 -61.5973 -66.8725 172.0648 55.6318 -33.1665 88.2723 -155.56 147.2607 -91.3005 24.8673 86.699 -94.6034 -93.7429 84.9547 -0.6014 178.8752 178.4206 -2.1028 -179.3868 1.0453 1.6313 -177.9366 48.1751 -72.1557 171.7366 -72.5107 167.1586 51.0508 171.1705 50.8397 -65.268 -33.2125 147.305 87.9674 -91.5152 -155.9555 24.5619 1.1459 -179.2603 -179.3783 0.2156 178.8963 -1.1231 0.1959 -179.8235 -178.9019 0.9521 -0.1987 179.6553 -0.2145 179.9904 179.359 -0.4361 -179.9317 0.326 0.4635 -179.2788 179.4989 -0.794 -0.7107 178.9964 -0.065 179.9812 179.9545 0.0008 0.0708 179.9828 -179.7825 0.1295 -0.0635 -179.9762 179.8902 -0.0226 0.0606 179.9733 -179.8514 0.0614 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 311 312 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 52 52 52 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= 20910 NPrTT= 105717 LenC2= 18356 LenP2D= 57070. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 3.57D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 311 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00387 0.00424 0.00497 0.00556 0.00666 0.00738 0.00859 0.01048 0.01081 0.01455 0.01478 0.01536 0.01600 0.01762 0.01828 0.01961 0.01986 0.02050 0.02059 0.02070 0.02085 0.02096 0.02104 0.02107 0.02112 0.02115 0.02119 0.02125 0.02157 0.02168 0.02492 0.02963 0.03311 0.03834 0.03996 0.04342 0.04443 0.04814 0.04872 0.05028 0.05347 0.05588 0.05836 0.05896 0.06205 0.06452 0.06863 0.07003 0.07265 0.07885 0.07889 0.08119 0.08655 0.08738 0.08968 0.09061 0.09130 0.09868 0.09971 0.10590 0.11514 0.12003 0.13627 0.15551 0.15675 0.15815 0.15907 0.15999 0.15999 0.16000 0.16002 0.16004 0.16005 0.16015 0.16044 0.16099 0.16164 0.16567 0.18117 0.18603 0.19760 0.20611 0.21973 0.22005 0.22137 0.22649 0.22984 0.23519 0.24419 0.24707 0.24853 0.25745 0.26188 0.26735 0.26969 0.27777 0.28109 0.28485 0.28798 0.29154 0.30277 0.30511 0.31053 0.31813 0.32393 0.32433 0.32494 0.32561 0.32748 0.32776 0.32827 0.32837 0.32872 0.32981 0.33029 0.33057 0.33155 0.33168 0.33331 0.33610 0.33700 0.33874 0.33916 0.34097 0.34387 0.34421 0.34858 0.34968 0.35001 0.35061 0.35094 0.35156 0.35585 0.35828 0.38484 0.39611 0.41178 0.41638 0.41729 0.44234 0.45017 0.45046 0.45564 0.45671 0.45829 0.45953 0.46364 0.48541 0.51038 0.58151 RFO step: Lambda=-6.62289676D-08. 1 2 0.00110825 0.00000079 0.00000041 0.00000027 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 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 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 2.65602 2.76637 2.84788 2.81032 2.79923 2.93764 2.90295 2.10989 2.91796 2.09178 2.08907 2.61715 2.82209 2.91750 2.09802 2.09154 2.91088 2.09101 2.12284 2.09279 2.09223 2.90024 2.82288 2.71326 2.68588 2.91100 2.10143 2.08680 2.86876 2.09926 2.08879 2.65326 2.08374 2.11306 2.08820 2.69163 2.69251 2.66716 2.07130 2.67793 2.06984 2.67390 2.06791 2.66864 2.07069 2.66702 2.07218 2.67212 2.07135 2.67360 2.07134 2.07059 2.09311 2.09299 2.07881 2.04770 1.93339 1.95976 1.93235 1.91391 1.97567 1.87641 1.94766 1.87167 1.87375 1.94539 1.89663 1.90647 1.93077 1.91688 1.86577 2.11365 2.08990 2.07962 1.92007 1.91191 1.92565 1.90534 1.93319 1.86681 1.94969 1.88272 1.93492 1.92265 1.90145 1.87081 1.92280 1.91485 1.93427 1.90227 1.90988 1.87901 2.07455 2.19514 2.01325 2.08900 2.14065 2.05338 1.92858 1.91607 1.92136 1.90298 1.92502 1.86882 1.91745 1.89924 1.93298 1.91213 1.93275 1.86834 2.06527 2.10418 2.11363 1.92199 1.97223 1.90457 1.88585 1.88847 1.88872 2.13711 2.08990 2.05418 2.12887 2.05490 2.09886 2.10699 2.10841 2.06778 2.08335 2.08293 2.11689 2.01232 2.18128 2.08956 2.11445 2.08077 2.08735 2.11600 2.08115 2.08588 2.10060 2.08768 2.09488 2.09916 2.08935 2.09468 2.08163 2.10094 2.10057 1.94351 1.94323 1.83614 1.91002 1.91466 1.91504 -3.13693 -0.00366 1.07366 -1.06323 -3.13653 1.02698 -3.06882 -1.00242 -3.08576 -0.89838 1.16802 -1.05099 3.11672 1.07334 3.04621 0.93075 -1.11264 1.07951 -1.03116 -3.13321 -3.03266 1.13986 -0.96219 -0.98957 -3.12175 1.13183 3.09022 0.95804 -1.07157 1.04282 -1.08935 -3.11896 2.10281 -1.03384 -2.01127 1.13527 0.03487 -3.10178 0.95407 -1.14042 3.09212 3.06643 0.97194 -1.07871 -1.16127 3.02742 0.97677 -3.08780 0.02854 0.04887 -3.11797 -2.81640 0.30602 0.33005 -2.83072 -0.94358 1.15068 -3.05985 1.15489 -3.03404 -0.96138 -3.07717 -0.98291 1.08975 1.00413 -1.09771 3.13490 3.09627 0.99442 -1.05615 -1.13940 3.04195 0.99137 -0.69537 1.40418 -2.82595 2.46889 -1.71474 0.33831 0.95380 -2.25707 -2.21226 0.86006 -0.01037 3.11621 -3.13373 -0.00716 -3.11811 0.05892 0.00468 -3.10148 0.95296 -1.14042 3.09359 -1.15442 3.03539 0.98621 3.08139 0.98801 -1.06117 -0.62815 2.52855 1.45738 -1.66911 -2.76891 0.38779 0.00275 3.14132 3.12890 -0.01571 3.09322 -0.01052 0.01955 -3.08419 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0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00004 -0.00001 -0.00001 0.00007 -0.00006 0.00001 0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00000 0.00004 0.00007 0.00000 -0.00003 -0.00007 0.00022 0.00045 -0.00068 -0.00071 -0.00068 -0.00006 -0.00018 -0.00007 -0.00005 -0.00018 -0.00007 0.00004 0.00009 0.00010 0.00001 0.00005 0.00007 -0.00039 -0.00048 -0.00049 -0.00039 -0.00048 -0.00049 0.00006 0.00003 0.00009 0.00012 0.00009 0.00015 0.00015 0.00012 0.00018 0.00066 0.00005 0.00062 0.00000 0.00054 -0.00007 -0.00003 -0.00005 0.00000 -0.00004 -0.00005 -0.00001 -0.00012 -0.00014 -0.00009 -0.00114 -0.00109 -0.00054 -0.00048 0.00022 0.00045 -0.00038 -0.00014 0.00000 0.00000 -0.00004 -0.00001 -0.00002 -0.00006 -0.00005 -0.00006 -0.00010 0.00003 0.00003 0.00007 -0.00006 -0.00006 -0.00003 -0.00004 -0.00004 0.00000 0.00105 0.00137 0.00112 0.00101 0.00132 0.00107 0.00154 0.00181 0.00160 0.00187 0.00077 0.00059 0.00055 0.00037 -0.00058 -0.00036 -0.00034 -0.00013 -0.00059 -0.00043 -0.00024 -0.00076 -0.00060 -0.00041 -0.00061 -0.00045 -0.00026 -0.00030 -0.00012 -0.00051 -0.00033 -0.00065 -0.00047 -0.00011 -0.00010 -0.00030 -0.00029 0.00006 0.00021 -0.00021 -0.00005 -0.00010 -0.00025 0.00015 0.00000 0.00006 -0.00012 -0.00016 -0.00033 0.00004 -0.00018 0.00003 -0.00019 -0.00004 0.00021 0.00014 0.00039 0.00009 0.00013 -0.00006 -0.00003 0.00003 -0.00008 0.00017 0.00007 0.00008 0.00000 0.00005 -0.00003 -0.00014 -0.00006 -0.00004 0.00005 2.65607 2.76637 2.84803 2.81021 2.79923 2.93765 2.90287 2.10987 2.91794 2.09181 2.08906 2.61713 2.82214 2.91747 2.09802 2.09155 2.91094 2.09102 2.12282 2.09279 2.09224 2.90023 2.82301 2.71324 2.68585 2.91099 2.10144 2.08683 2.86873 2.09932 2.08877 2.65329 2.08373 2.11301 2.08823 2.69169 2.69247 2.66721 2.07129 2.67798 2.06981 2.67387 2.06792 2.66863 2.07070 2.66707 2.07217 2.67216 2.07136 2.67359 2.07134 2.07060 2.09311 2.09300 2.07882 2.04771 1.93337 1.95980 1.93234 1.91394 1.97567 1.87649 1.94755 1.87163 1.87380 1.94541 1.89659 1.90655 1.93080 1.91686 1.86570 2.11365 2.08984 2.07969 1.92007 1.91188 1.92569 1.90536 1.93319 1.86677 1.94971 1.88263 1.93496 1.92266 1.90146 1.87082 1.92283 1.91484 1.93427 1.90225 1.90990 1.87898 2.07475 2.19509 2.01310 2.08904 2.14062 2.05338 1.92872 1.91604 1.92132 1.90317 1.92491 1.86865 1.91768 1.89902 1.93308 1.91200 1.93285 1.86825 2.06522 2.10423 2.11364 1.92196 1.97228 1.90460 1.88591 1.88839 1.88869 2.13700 2.09000 2.05421 2.12888 2.05499 2.09876 2.10694 2.10842 2.06782 2.08334 2.08294 2.11688 2.01236 2.18121 2.08958 2.11444 2.08077 2.08735 2.11598 2.08118 2.08586 2.10059 2.08774 2.09482 2.09917 2.08937 2.09465 2.08164 2.10093 2.10058 1.94351 1.94327 1.83621 1.91002 1.91463 1.91496 -3.13671 -0.00321 1.07297 -1.06394 -3.13721 1.02693 -3.06900 -1.00249 -3.08582 -0.89855 1.16795 -1.05095 3.11681 1.07343 3.04623 0.93080 -1.11258 1.07912 -1.03164 -3.13370 -3.03305 1.13938 -0.96268 -0.98952 -3.12172 1.13192 3.09033 0.95813 -1.07142 1.04297 -1.08924 -3.11878 2.10347 -1.03378 -2.01065 1.13528 0.03540 -3.10185 0.95404 -1.14047 3.09211 3.06639 0.97188 -1.07872 -1.16140 3.02728 0.97667 -3.08895 0.02745 0.04833 -3.11845 -2.81618 0.30648 0.32967 -2.83086 -0.94358 1.15067 -3.05990 1.15488 -3.03406 -0.96144 -3.07722 -0.98297 1.08965 1.00416 -1.09768 3.13497 3.09621 0.99436 -1.05618 -1.13943 3.04191 0.99137 -0.69432 1.40555 -2.82483 2.46989 -1.71343 0.33938 0.95534 -2.25526 -2.21066 0.86193 -0.00959 3.11680 -3.13319 -0.00679 -3.11868 0.05855 0.00434 -3.10161 0.95238 -1.14084 3.09336 -1.15518 3.03479 0.98580 3.08078 0.98756 -1.06142 -0.62845 2.52843 1.45687 -1.66944 -2.76956 0.38732 0.00263 3.14122 3.12860 -0.01600 3.09328 -0.01031 0.01935 -3.08424 -3.10520 0.05582 -0.02938 3.13164 0.00232 -3.13192 3.10739 -0.02685 3.13817 0.00421 -0.00049 -3.13444 -3.13980 -0.00664 -0.00571 3.12745 0.00118 -3.13193 3.10463 -0.02848 0.01891 -3.12409 3.14103 -0.00198 -0.01235 3.13914 3.12073 -0.01096 0.00244 3.13413 -3.13774 -0.00604 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000010 0.006865 0.001108 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.595874e-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 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 14 14 14 15 15 16 16 17 17 18 18 20 20 21 21 22 22 23 23 24 25 25 25 19 25 3 7 14 4 5 26 6 27 28 9 10 8 29 30 8 31 32 33 34 11 15 13 16 12 35 36 13 37 38 17 39 40 41 20 21 18 42 19 43 19 44 22 45 23 46 24 47 24 48 49 50 51 52 1.4055 1.4639 1.507 1.4872 1.4813 1.5545 1.5362 1.1165 1.5441 1.1069 1.1055 1.3849 1.4934 1.5439 1.1102 1.1068 1.5404 1.1065 1.1234 1.1075 1.1072 1.5347 1.4938 1.4358 1.4213 1.5404 1.112 1.1043 1.5181 1.1109 1.1053 1.404 1.1027 1.1182 1.105 1.4243 1.4248 1.4114 1.0961 1.4171 1.0953 1.415 1.0943 1.4122 1.0958 1.4113 1.0966 1.414 1.0961 1.4148 1.0961 1.0957 1.1076 1.1076 1.1001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 19 3 3 7 2 2 2 4 4 5 3 3 3 6 6 27 3 3 9 4 4 4 8 8 29 2 2 2 8 8 31 6 6 6 7 7 33 5 5 11 5 5 13 9 9 9 12 12 35 11 11 11 13 13 37 10 10 12 2 2 2 39 39 40 9 9 20 10 10 18 13 13 19 16 16 19 1 1 17 15 15 22 15 15 23 20 20 24 21 21 24 22 22 23 1 1 1 50 50 51 1 2 2 2 3 3 3 3 3 3 4 4 4 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 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 25 7 14 14 4 5 26 5 26 26 6 27 28 27 28 28 9 10 10 8 29 30 29 30 30 8 31 32 31 32 32 7 33 34 33 34 34 11 15 15 13 16 16 12 35 36 35 36 36 13 37 38 37 38 38 12 17 17 39 40 41 40 41 41 20 21 21 18 42 42 19 43 43 19 44 44 17 18 18 22 45 45 23 46 46 24 47 47 24 48 48 23 49 49 50 51 52 51 52 52 117.3244 110.775 112.2861 110.7154 109.6592 113.1974 107.5105 111.5927 107.2387 107.358 111.4627 108.6687 109.2329 110.625 109.8293 106.901 121.1032 119.7426 119.1537 110.012 109.5441 110.3316 109.1677 110.7634 106.9604 111.7093 107.8718 110.8626 110.1599 108.9448 107.1896 110.1683 109.7127 110.8256 108.9919 109.4278 107.6595 118.8628 125.7723 115.3505 119.6908 122.6503 117.6502 110.4993 109.7828 110.0857 109.0325 110.2955 107.0754 109.8616 108.8187 110.7516 109.557 110.7385 107.0479 118.3312 120.5609 121.1022 110.1217 113.0003 109.1236 108.051 108.2015 108.2159 122.4476 119.7427 117.6959 121.9754 117.7374 120.2559 120.7218 120.8028 118.4752 119.367 119.3429 121.2887 115.2974 124.9781 119.7228 121.1489 119.2192 119.5966 121.2379 119.2409 119.5118 120.3554 119.615 120.0278 120.2727 119.7111 120.0162 119.2688 120.3751 120.3536 111.355 111.3389 105.203 109.4362 109.7019 109.7235 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 19 19 19 7 7 7 14 14 14 3 3 3 14 14 14 3 3 3 7 7 7 2 2 2 5 5 5 26 26 26 2 2 4 4 26 26 3 3 3 27 27 27 28 28 28 3 3 10 10 3 3 9 9 4 4 4 29 29 29 30 30 30 2 2 2 31 31 31 32 32 32 5 5 5 15 15 15 5 5 11 11 5 5 16 16 5 5 13 13 9 9 9 35 35 35 36 36 36 11 11 37 37 38 38 10 10 12 12 9 9 21 21 9 9 20 20 10 10 42 42 13 13 43 43 16 16 44 44 15 15 45 45 15 15 46 46 20 20 47 47 21 21 48 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 9 9 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 15 15 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 22 22 22 22 23 23 23 19 19 25 25 25 3 3 3 3 3 3 7 7 7 7 7 7 14 14 14 14 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 15 15 15 15 13 13 13 13 16 16 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 17 18 50 51 52 4 5 26 4 5 26 8 31 32 8 31 32 39 40 41 39 40 41 6 27 28 6 27 28 6 27 28 9 10 9 10 9 10 8 29 30 8 29 30 8 29 30 11 15 11 15 13 16 13 16 7 33 34 7 33 34 7 33 34 6 33 34 6 33 34 6 33 34 12 35 36 12 35 36 20 21 20 21 12 17 12 17 18 42 18 42 13 37 38 13 37 38 13 37 38 10 17 10 17 10 17 19 43 19 43 22 45 22 45 23 46 23 46 19 44 19 44 1 18 1 18 1 17 1 17 24 47 24 47 24 48 24 48 23 49 23 49 22 49 22 -179.7326 -0.2099 61.5159 -60.9184 -179.71 58.8419 -175.8303 -57.4345 -176.8012 -51.4733 66.9225 -60.2176 178.575 61.4976 174.5352 53.3278 -63.7496 61.8516 -59.0808 -179.5195 -173.7584 65.3092 -55.1295 -56.6985 -178.8631 64.8491 177.0563 54.8917 -61.3962 59.7494 -62.4153 -178.7031 120.4819 -59.2345 -115.2371 65.0464 1.9977 -177.7187 54.6644 -65.3412 177.1653 175.6936 55.688 -61.8055 -66.5361 173.4582 55.9647 -176.9181 1.6354 2.7999 -178.6465 -161.3676 17.5339 18.9104 -162.1881 -54.0631 65.9289 -175.3166 66.1705 -173.8376 -55.0831 -176.3086 -56.3166 62.4379 57.5324 -62.8943 179.6164 177.4031 56.9763 -60.5129 -65.2826 174.2907 56.8014 -39.8418 80.4538 -161.9151 141.4568 -98.2476 19.3835 54.6485 -129.3205 -126.7532 49.2777 -0.5939 178.5457 -179.5497 -0.4102 -178.6544 3.3757 0.2683 -177.7016 54.6008 -65.3412 177.2498 -66.1432 173.9148 56.5058 176.5507 56.6087 -60.8004 -35.9902 144.8751 83.5017 -95.633 -158.6468 22.2184 0.1573 179.9841 179.2728 -0.9004 177.2284 -0.6029 1.1204 -176.7109 -177.9091 3.2123 -1.6917 179.4297 0.1295 -179.439 178.0493 -1.5192 179.8014 0.2518 -0.0294 -179.579 -179.8952 -0.3922 -0.3354 179.1676 0.0625 -179.4536 177.8857 -1.6303 1.0822 -178.9927 179.9578 -0.1171 -0.7124 179.8598 178.8016 -0.6262 0.1479 179.5758 -179.777 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 306.2521999999998 AuxInfo=1/0/N:14,25,24,22,23,6,8,20,21,4,12,18,11,16,7,17,15,13,19,9,10,3,5,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,12.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,23.3/rA:52ONCCC3CCCC3C3CCC3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s2;s6s7;s5;s5;s9;s11;s10s12;s2;s9;s10;s13;s16;s1s17s18;s15;s15;s20;s21;s22s23;s1;s3;s4;s4;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3365796 0.1507275 0.1188399 -9.90728 -9.90651 -9.90098 -9.90088 -9.89962 -9.89802 -9.89781 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0.08417 -0.09502 0.14865 0.26358 0.05423 0.24753 0.30324 -0.05835 0.01255 0.13643 -0.07239 -0.05092 0.23024 -0.15984 -0.12047 0.02806 0.29726 -0.01013 0.22579 0.35273 0.27505 -0.13644 0.46255 0.08072 0.15975 -0.28407 0.38215 -0.15626 -0.55666 -0.82694 0.42156 0.11899 0.11690 0.18149 -0.32722 0.14650 -0.15961 0.01166 0.15755 0.09590 -0.32306 -0.45234 -0.61379 0.54119 -0.37350 0.30635 0.06492 -0.27065 -0.11552 0.54731 0.50535 -0.04183 -0.49860 -0.28545 -0.50204 -0.75943 0.31246 -0.25638 -0.37168 -0.24898 -0.22188 0.24366 0.23811 -0.07665 0.07889 0.36655 0.05895 -0.00026 0.23013 0.10850 -0.11675 -0.02740 -0.03355 -0.04747 0.04163 -0.33206 -0.20004 -0.31301 -0.03469 0.22550 -0.11187 -0.09244 -0.06568 -0.18570 -0.16895 -0.14845 0.14656 0.36282 0.09131 -0.19177 -0.14126 -0.18859 0.28260 0.62754 -0.13083 -0.00399 0.31748 1.31703 0.22047 -0.61241 0.19899 0.11182 0.10967 -0.07921 -0.20593 0.05357 -0.04379 0.15167 -0.14230 0.00469 -0.29018 0.34662 0.55982 0.33710 0.07378 0.25476 0.07203 0.71910 -1.61997 0.13489 -0.68441 -0.45581 -0.28272 0.92081 -0.33116 0.08495 -0.40057 -0.18132 -0.77541 -0.91609 -0.75846 -0.20129 0.28102 -0.00873 -0.97279 -0.07012 0.45196 -0.21664 -0.14336 0.21284 -0.10565 0.05827 0.31634 -0.26554 0.00425 -0.04719 -0.07155 0.14625 -0.06495 -0.06494 -0.29558 -0.00911 -0.00819 0.02623 -0.12619 -0.00202 0.00086 -0.01769 0.00213 -0.00579 0.00082 0.01365 -0.01452 0.00543 -0.01120 -0.00682 -0.00558 0.00543 -0.00843 -0.00895 -0.07201 0.00323 0.06330 0.01148 -0.00997 -0.00735 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 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 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 -0.3494 1.1652 0.2787 1.2480 -132.4481 -146.2149 -144.4936 5.4822 2.0645 1.2220 8.6041 -5.1627 -3.4414 5.4822 2.0645 1.2220 60.9432 -28.9597 0.7094 5.5538 27.7187 16.0521 -24.6933 -12.5962 -3.1718 0.1308 -6893.9898 -3426.2944 -1000.1559 331.6049 112.4709 48.2892 47.9393 2.0490 37.0803 -2069.6455 -1485.9583 -750.5954 13.9229 -5.6379 61.6998 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2521999999998 AuxInfo=1/0/N:14,25,24,22,23,6,8,20,21,4,12,18,11,16,7,17,15,13,19,9,10,3,5,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,12.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,23.3/rA:52ONCCC3CCCC3C3CCC3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s2;s6s7;s5;s5;s9;s11;s10s12;s2;s9;s10;s13;s16;s1s17s18;s15;s15;s20;s21;s22s23;s1;s3;s4;s4;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3249672 0.1474018 0.1140373 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= 292 293 293 293 293 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 20910 NPrTT= 105717 LenC2= 18242 LenP2D= 56630. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 3.64D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 293 293 293 293 293 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1020.79032873653 -1020.93324180292 -0.142913066387 -1021.16930966150 -0.236067858586 -1021.17032056433 -0.001010902829 -1021.19723357271 -0.026913008381 -1021.19814444480 -0.000910872091 -1021.19818009349 -0.000035648686 -1021.19819926543 -0.000019171944 -1021.19845820010 -0.000258934672 -1021.19847253991 -0.000014339808 -1021.19846525912 0.000007280791 -1021.19847400722 -0.000008748093 -1021.19847426755 -0.000000260330 -1021.19847426913 -0.000000001582 -1021.19847426920 -0.000000000070 -1021.19847426929 -0.000000000093 -1021.19847426924 0.000000000046 -1021.19847427 17 1.016744420603e+03 -6.769247454380e+03 2.533922750726e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299550 IEndB= 299550 NGot= 939524096 MDV= 939333907 LenX= 939333907 LenY= 939241050 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. -1.37470253e-01 4.58415659e-01 1.09645818e-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 8 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 0.010464777 -0.007342133 -0.001232274 -0.016576707 0.005072689 0.004551524 0.003478717 0.001222842 0.000896458 0.001773386 -0.000122628 -0.003566629 0.002936353 0.012554654 -0.002242192 0.000901123 0.002594394 -0.006488466 0.013706634 -0.000382273 0.003447976 0.000394192 0.006148970 0.001327147 -0.010084233 -0.012364190 -0.001721902 -0.006779852 -0.001360026 0.001508295 0.002095933 -0.010187970 0.000931686 -0.002192793 -0.007887211 -0.004464727 0.001917587 -0.008789831 0.000311952 0.016414479 -0.000423020 -0.002110778 0.008301277 0.004109659 -0.000219103 0.001743331 0.015563109 0.001731416 -0.005701405 0.007633948 0.002307790 0.001277178 0.001492723 0.000786682 0.001636488 -0.010994928 -0.003626551 0.000686687 -0.001148226 -0.004420981 0.000548770 -0.001608928 0.004434056 -0.005857693 -0.000129289 -0.009272824 -0.005286275 -0.000266505 0.009310813 -0.010494170 0.000700980 -0.000034730 0.004606317 -0.012096368 -0.002922148 0.005871773 0.000314068 0.001935990 -0.001788818 -0.001267924 -0.000117886 -0.002189560 0.000350915 0.001379187 -0.002358230 -0.000541433 0.001473790 0.000597163 0.000665562 -0.001060507 -0.001049515 -0.002036836 -0.001383299 -0.005151536 -0.003075768 -0.001124604 -0.000343034 -0.001519064 0.000857822 -0.001777899 0.001677647 0.000293648 0.001255350 -0.001284700 0.000916184 0.000022367 0.002049329 0.000702092 -0.003046672 0.000462342 0.000465162 0.001263159 0.001687615 -0.000107810 -0.001019697 -0.000513734 0.000382242 -0.009167268 0.000077548 -0.002188907 0.000125033 0.003386226 0.001308610 -0.003287040 -0.003898461 0.000062005 0.002279620 -0.004452791 -0.000656407 0.005123809 0.005047721 0.001711690 0.002901883 -0.000017854 -0.004144108 0.002866009 0.000098622 0.004194735 -0.002838974 0.000212672 -0.004377314 -0.002709288 0.000341456 0.004457413 -0.005614736 0.000317637 0.000028924 0.001829267 0.005874124 0.007123015 0.002262801 0.008549263 -0.003116983 0.006033932 0.005505376 0.001762825 0.016576707 0.004871956 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1021.20955717162 -1021.20953759885 0.000019572768 -1021.20954333663 -0.000005737772 -1021.20983791553 -0.000294578905 -1021.20984922004 -0.000011304509 -1021.20984702926 0.000002190779 -1021.20984954701 -0.000002517746 -1021.20984961124 -0.000000064236 -1021.20984961177 -0.000000000529 -1021.20984961195 -0.000000000181 -1021.20984961190 0.000000000050 -1021.20984961194 -0.000000000032 -1021.20984961 12 1.015822645013e+03 -6.717736312362e+03 2.508598791048e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299550 IEndB= 299550 NGot= 939524096 MDV= 939333907 LenX= 939333907 LenY= 939241050 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.785955 -13.981703 -9.954126 -9.945903 -9.918635 -9.913678 -9.909794 -9.904671 -9.904408 -9.904338 -9.903819 -9.903661 -9.903300 -9.902471 -9.901928 -9.897906 -9.897241 -9.893980 -9.893810 -9.893505 -9.889594 -9.886181 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13228 0.85939 0.94343 0.89067 0.98264 1.16980 1.29860 0.15882 0.35649 0.46800 1.15953 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13233 0.85936 0.94543 0.90131 0.97148 1.15256 1.30439 0.17375 0.34951 0.47562 1.15944 0.83078 0.82829 0.80035 1.20278 0.89850 0.89336 0.39510 0.06426 0.05211 1.17435 0.81385 0.71969 0.69861 0.91906 0.83930 0.83417 0.18651 0.01193 0.00662 1.17428 0.81412 0.72194 0.64852 0.91938 0.87578 0.86657 0.20444 0.10370 0.12323 1.17438 0.81370 0.74268 0.48039 0.89762 0.90229 0.77815 -0.14476 -0.12869 0.24204 1.17430 0.81423 0.72250 0.62718 0.90325 0.86114 0.89111 0.17925 0.07174 0.17522 1.17436 0.81416 0.73236 0.62596 0.89907 0.81303 0.91009 0.20980 0.07996 0.12639 1.17429 0.81423 0.72447 0.61702 0.91423 0.89191 0.85356 0.18705 0.14910 0.04914 1.17437 0.81374 0.74213 0.51142 0.89458 0.89908 0.78278 -0.10208 -0.05919 0.24130 1.17430 0.81368 0.74148 0.52432 0.90139 0.91208 0.80217 -0.04547 -0.15837 0.21862 1.17426 0.81415 0.72057 0.67396 0.89286 0.87697 0.90343 0.14809 0.16525 0.18362 1.17424 0.81413 0.72032 0.68451 0.87561 0.89822 0.90732 0.16094 0.19244 0.20397 1.17439 0.81374 0.75352 0.42171 0.91885 0.90368 0.75680 -0.12329 -0.20991 0.18834 1.17428 0.81426 0.73251 0.70401 0.93144 0.93854 0.80907 0.22478 0.21164 0.10852 1.17438 0.81379 0.75149 0.49369 0.91051 0.79753 0.88252 -0.11240 0.15303 -0.15733 1.17437 0.81385 0.75069 0.59108 0.91406 0.95816 0.74297 -0.01409 0.22090 0.23155 1.17430 0.81397 0.74256 0.59082 0.91774 0.92326 0.80315 0.14153 0.23939 0.26017 1.17429 0.81405 0.74058 0.56000 0.93156 0.90227 0.81008 0.11393 0.09541 0.29335 1.17447 0.81397 0.77550 0.32746 0.76608 0.95099 0.80985 -0.05776 -0.08229 0.19402 1.17440 0.81393 0.75229 0.55487 0.92389 0.79160 0.89312 0.06446 0.24572 0.19064 1.17438 0.81398 0.75030 0.56320 0.92066 0.79954 0.89087 0.03869 0.23421 0.20302 1.17441 0.81412 0.75339 0.52984 0.91961 0.79004 0.89551 0.01919 0.22175 0.12747 1.17441 0.81411 0.75340 0.53400 0.92115 0.79061 0.89213 0.03706 0.21500 0.11202 1.17441 0.81416 0.75383 0.53926 0.93661 0.78958 0.87699 0.14499 0.19384 0.02677 1.17435 0.81432 0.74827 0.68538 0.83328 0.84411 0.95772 0.15166 0.14034 0.18646 0.51482 0.25653 0.51487 0.28295 0.51370 0.24974 0.51304 0.29558 0.51536 0.26881 0.51705 0.27350 0.51020 0.31642 0.51243 0.28556 0.51372 0.29489 0.50918 0.27362 0.51399 0.25307 0.50914 0.26446 0.51407 0.25584 0.51296 0.23606 0.50885 0.29145 0.51393 0.27138 0.50562 0.18111 0.51283 0.22814 0.51630 0.24596 0.51736 0.23658 0.51697 0.24925 0.51647 0.25806 0.51643 0.25967 0.51609 0.25564 0.51188 0.26781 0.51190 0.26767 0.51331 0.24431 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 O 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 -0.265743 -0.124959 -0.204103 -0.451944 0.242199 -0.419917 -0.385172 -0.375007 0.101874 0.115804 -0.553167 -0.631714 0.402169 -0.649055 0.292788 -0.383530 -0.606876 -0.435519 0.327727 -0.404917 -0.388865 -0.245332 -0.243897 -0.250439 -0.535887 0.228652 0.202175 0.236555 0.191379 0.215831 0.209452 0.173387 0.202007 0.191387 0.217195 0.232946 0.226396 0.230094 0.250982 0.199702 0.214693 0.313269 0.259032 0.237735 0.246067 0.233787 0.225469 0.223901 0.228267 0.220311 0.220429 0.242383 0.00000 -6.06481006e-02 5.27555561e-01 1.34611275e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1542 1.3409 0.3421 1.3924 -132.5925 -144.5624 -146.8094 6.9235 1.9116 -2.4278 8.7289 -3.2410 -5.4880 6.9235 1.9116 -2.4278 68.5399 -27.1545 -1.7464 -2.4259 30.5575 12.8931 -17.8848 -8.0087 6.1227 15.6133 -7046.7736 -3594.8219 -977.5760 374.7194 32.1344 27.8150 135.6562 -68.9331 123.1985 -2128.7101 -1561.5812 -763.3934 -16.9117 -61.7301 49.0574 0 -1021.2098496 3.922E-9 1.678E-5 6.4897607,-2.4095826,-4.0801781,5.1474474,1.4212634,-1.8050146 C01 [X(C23H27N1O1)] -0.0606481 0.5275556 0.1346113 @ 0.000005834 0.000017130 -0.000028196 0.000037696 0.000050577 0.000037420 -0.000016612 -0.000044639 -0.000049307 -0.000009493 0.000012534 0.000024698 -0.000017223 0.000023450 0.000027973 0.000015335 0.000008348 0.000022521 -0.000013345 -0.000026520 0.000017525 -0.000002530 -0.000015071 -0.000002661 -0.000013646 0.000018833 -0.000004951 0.000016866 0.000015065 -0.000004788 0.000016412 0.000000256 -0.000047728 0.000016077 0.000012805 0.000034390 0.000003921 0.000003976 -0.000016639 -0.000033733 -0.000016836 0.000014327 0.000031806 -0.000055971 0.000032962 -0.000050135 -0.000007091 -0.000015772 -0.000004237 -0.000028152 -0.000016641 0.000024924 -0.000000697 0.000008701 -0.000004793 0.000009170 0.000019129 -0.000025415 0.000031351 -0.000016512 0.000006653 0.000012176 -0.000001308 0.000032619 0.000012538 -0.000014206 -0.000002531 -0.000001110 0.000001566 -0.000018692 -0.000017812 0.000007269 -0.000000550 -0.000007988 0.000004926 0.000005325 -0.000002012 0.000002334 0.000004945 -0.000002393 -0.000006634 -0.000007911 0.000004841 -0.000003684 -0.000006182 0.000003625 0.000003417 -0.000007731 0.000014132 0.000007929 0.000004689 -0.000011537 0.000016039 0.000006801 -0.000007689 0.000012370 -0.000003667 0.000004965 0.000014077 -0.000002091 0.000010247 0.000013820 -0.000012674 -0.000010397 -0.000006978 0.000001693 -0.000011028 -0.000012149 -0.000007757 0.000001416 -0.000021938 0.000000715 -0.000000039 -0.000026249 0.000004576 0.000001731 -0.000000699 0.000016953 0.000002220 0.000003658 0.000008275 -0.000007213 0.000020276 0.000012675 0.000002344 0.000006433 -0.000003360 0.000009202 -0.000009338 -0.000001489 0.000003313 -0.000006454 -0.000011852 -0.000007017 -0.000009231 -0.000005755 -0.000013151 -0.000010134 -0.000009837 0.000002011 0.000000101 0.000000556 -0.000010900 -0.000005491 -0.000002354 0.000000363 -0.000002564 0.000000658 0.000001074 -0.000003426 0.000009134 0.000003932 -0.000005752 0.000010454 0.000011638 -0.000004431 306.2521999999998 AuxInfo=1/0/N:14,25,24,22,23,6,8,20,21,4,12,18,11,16,7,17,15,13,19,9,10,3,5,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,12.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,23.3/rA:52ONCCC3CCCC3C3CCC3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s2;s6s7;s5;s5;s9;s11;s10s12;s2;s9;s10;s13;s16;s1s17s18;s15;s15;s20;s21;s22s23;s1;s3;s4;s4;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000202282 EM64L-G09RevD.01 8-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C23H27NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.2521999999998 0 1 AuxInfo=1/0/N:14,25,24,22,23,6,8,20,21,4,12,18,11,16,7,17,15,13,19,9,10,3,5,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,12.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,23.3/rA:52ONCCC3CCCC3C3CCC3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s2;s6s7;s5;s5;s9;s11;s10s12;s2;s9;s10;s13;s16;s1s17s18;s15;s15;s20;s21;s22s23;s1;s3;s4;s4;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24539.inp" -scrdir="/scratch/" chk=000202282-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 000202282 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 16 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 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000656 0.000099 0.089921 0.024022 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.011474e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2172.1049997485 304 708 304 90 90 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F C23H27NO 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 0 306.2521999999998 AuxInfo=1/0/N:14,25,24,22,23,6,8,20,21,4,12,18,11,16,7,17,15,13,19,9,10,3,5,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,12.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,23.3/rA:52ONCCC3CCCC3C3CCC3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s2;s6s7;s5;s5;s9;s11;s10s12;s2;s9;s10;s13;s16;s1s17s18;s15;s15;s20;s21;s22s23;s1;s3;s4;s4;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3249672 0.1474018 0.1140373 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= 20910 NPrTT= 105717 LenC2= 18242 LenP2D= 56630. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 3.64D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 293 293 293 293 293 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1020.82599144463 -1020.95836798435 -0.132376539720 -1021.18091945918 -0.222551474830 -1021.17839139937 0.002528059810 -1021.20690092970 -0.028509530333 -1021.20958386910 -0.002682939400 -1021.20965636300 -0.000072493900 -1021.20968757312 -0.000031210116 -1021.20969182561 -0.000004252488 -1021.20994574007 -0.000253914465 -1021.20996090268 -0.000015162611 -1021.20995971978 0.000001182905 -1021.20996112351 -0.000001403733 -1021.20996114833 -0.000000024823 -1021.20996114950 -0.000000001161 -1021.20996114961 -0.000000000111 -1021.20996114956 0.000000000045 -1021.20996115 17 1.015822143558e+03 -6.717735609782e+03 2.508598505326e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300058 IEndB= 300058 NGot= 939524096 MDV= 939333399 LenX= 939333399 LenY= 939240542 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 939523268 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= 770000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.93D-14 1.00D-09 XBig12= 9.84D+02 2.31D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.93D-14 1.00D-09 XBig12= 1.98D+02 3.29D+00. 156 vectors produced by pass 2 Test12= 1.93D-14 1.00D-09 XBig12= 9.36D-01 6.72D-02. 156 vectors produced by pass 3 Test12= 1.93D-14 1.00D-09 XBig12= 4.25D-04 1.45D-03. 84 vectors produced by pass 4 Test12= 1.93D-14 1.00D-09 XBig12= 4.83D-08 1.88D-05. 6 vectors produced by pass 5 Test12= 1.93D-14 1.00D-09 XBig12= 4.92D-12 1.23D-07. 3 vectors produced by pass 6 Test12= 1.93D-14 1.00D-09 XBig12= 4.58D-15 6.63D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 717 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 275.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 400.425 20.285 244.443 1.358 -8.064 182.117 714.009 55.408 438.717 3.291 -22.952 332.942 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10820.800S Wed Nov 8 00:57:48 2017 -18.78595 -13.98173 -9.95413 -9.94590 -9.91865 -9.91367 -9.90981 -9.90467 -9.90442 -9.90433 -9.90381 -9.90366 -9.90330 -9.90246 -9.90192 -9.89791 -9.89725 -9.89398 -9.89381 -9.89351 -9.88960 -9.88619 -9.88590 -9.88553 -9.88274 -0.96067 -0.83328 -0.78399 -0.77213 -0.73732 -0.71293 -0.70197 -0.68829 -0.67285 -0.66988 -0.65253 -0.64384 -0.61809 -0.61207 -0.57385 -0.55305 -0.55071 -0.54240 -0.53904 -0.51780 -0.51358 -0.48653 -0.47438 -0.46012 -0.45126 -0.43133 -0.42775 -0.41291 -0.40753 -0.40591 -0.40033 -0.39782 -0.39140 -0.38845 -0.38011 -0.37727 -0.37379 -0.36962 -0.36091 -0.35604 -0.35083 -0.34676 -0.33833 -0.33499 -0.32984 -0.32611 -0.31984 -0.31448 -0.31184 -0.30999 -0.29902 -0.29364 -0.29057 -0.28046 -0.27689 -0.27574 -0.26924 -0.26361 -0.25663 -0.23123 -0.22392 -0.21329 -0.20691 -0.16683 -0.15577 -0.05941 -0.03587 -0.02474 -0.02128 0.02288 0.04999 0.07929 0.08708 0.09122 0.09435 0.09691 0.10435 0.10753 0.10946 0.11489 0.11973 0.12353 0.12926 0.13344 0.13501 0.13651 0.14013 0.14322 0.15283 0.15529 0.16362 0.16452 0.16567 0.17222 0.17333 0.17689 0.17935 0.18028 0.18457 0.18900 0.18975 0.19268 0.19892 0.19989 0.20150 0.20677 0.21017 0.21869 0.22053 0.22138 0.22923 0.23277 0.23648 0.23794 0.24583 0.25366 0.26036 0.26293 0.26770 0.27030 0.27105 0.27546 0.28407 0.28721 0.29766 0.30025 0.30226 0.30677 0.31270 0.31678 0.32656 0.33385 0.33865 0.34444 0.34753 0.35361 0.35585 0.35643 0.35938 0.36252 0.37204 0.37692 0.37852 0.38096 0.38777 0.39146 0.39622 0.40278 0.41075 0.41619 0.41836 0.42231 0.43207 0.43357 0.43808 0.44294 0.44724 0.45150 0.45517 0.45689 0.45997 0.46834 0.48069 0.48268 0.49903 0.50154 0.50850 0.51388 0.52193 0.52583 0.53632 0.54793 0.56152 0.56777 0.57378 0.58188 0.59319 0.60271 0.60849 0.61331 0.62599 0.63179 0.63950 0.64691 0.65836 0.66549 0.67055 0.68387 0.68923 0.71265 0.72530 0.75220 0.76048 0.77232 0.78611 0.79876 0.81571 0.82604 0.86120 0.86802 0.87699 0.88943 0.90446 0.91106 0.92223 0.92908 0.93683 0.95250 0.95901 0.96256 0.97424 0.98406 0.98992 1.00675 1.01170 1.02545 1.03640 1.05203 1.05836 1.06854 1.08244 1.09066 1.10569 1.11407 1.12143 1.12918 1.14573 1.15665 1.16429 1.16796 1.17774 1.18233 1.19839 1.20371 1.21418 1.23579 1.24355 1.25288 1.26134 1.27888 1.29277 1.30794 1.32442 1.34627 1.38543 1.39645 1.43032 1.43761 1.45604 1.50445 1.53714 1.55293 1.63305 1.80461 22.33064 22.42229 22.51300 22.51777 22.53840 22.55797 22.58246 22.59661 22.60670 22.61957 22.62793 22.64638 22.66909 22.67715 22.68587 22.69308 22.70515 22.71863 22.75437 22.76834 22.78503 22.82859 22.83784 31.58572 41.56667 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 O 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 -0.265760 -0.125099 -0.204148 -0.451910 0.242155 -0.420162 -0.385334 -0.374680 0.101782 0.115818 -0.553064 -0.631646 0.401854 -0.648899 0.292791 -0.383498 -0.606960 -0.435496 0.327809 -0.404925 -0.388791 -0.245393 -0.243876 -0.250441 -0.535892 0.228695 0.202230 0.236594 0.191435 0.215843 0.209503 0.173456 0.201932 0.191344 0.217214 0.232942 0.226386 0.230101 0.250978 0.199678 0.214672 0.313338 0.259057 0.237721 0.246082 0.233769 0.225501 0.223898 0.228276 0.220311 0.220422 0.242385 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 O N C C C C C C C C C C C C C C C C C C C C C C C -0.265760 -0.125099 0.024548 -0.013086 0.242155 -0.012884 -0.002375 0.018597 0.101782 0.115818 -0.102908 -0.175158 0.401854 0.016428 0.292791 -0.070160 -0.347904 -0.197775 0.327809 -0.158842 -0.155022 -0.019891 -0.019979 -0.022165 0.147226 0.00000 -8.06247816e-02 5.09594625e-01 1.84467028e-01 4.00424595e+02 2.02853410e+01 2.44442838e+02 1.35825370e+00 -8.06405821e+00 1.82116626e+02 -3.3918 -0.0003 0.0001 0.0010 4.0125 12.5808 30.5346 45.6563 51.1522 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.4366 45.6169 51.0861 61.4008 71.1989 80.6587 88.2972 121.8000 143.5537 148.2798 175.2578 189.8434 209.1399 218.3627 229.1860 232.5332 242.2718 254.1559 306.5089 313.2241 332.9287 340.5000 364.3779 392.4568 404.8895 418.4105 433.8841 445.5888 463.1839 492.4574 505.5897 529.9007 539.6931 544.7899 563.5052 608.3920 615.2259 634.3770 664.6654 699.0406 706.4189 717.9304 739.3459 761.1188 768.3706 790.5700 823.1469 831.0350 852.5375 860.1744 869.7434 880.4673 886.9525 913.3737 919.9684 934.3085 969.5916 974.3970 976.2201 987.5362 991.2264 1007.2740 1012.5424 1020.1468 1023.5234 1039.7376 1044.9190 1047.6084 1076.5882 1088.2381 1093.8292 1104.1509 1112.7799 1119.8678 1133.9036 1139.9881 1145.6394 1148.6566 1153.5492 1171.2078 1183.3905 1191.7770 1194.5144 1207.0274 1234.9719 1243.8152 1256.6813 1264.2495 1270.8547 1284.3159 1290.4208 1306.0930 1309.4823 1318.7748 1335.9188 1341.9000 1348.9457 1350.3619 1358.4625 1365.4262 1370.3258 1375.5321 1428.8183 1431.0796 1431.7094 1445.2241 1451.8349 1453.2197 1459.7110 1460.3965 1463.5299 1466.2088 1467.2145 1473.0483 1475.5488 1479.5734 1480.4625 1490.2347 1558.1828 1575.7553 1599.2128 1605.4925 1623.0975 2824.2450 2873.6638 2888.0560 2944.2368 2958.3465 2958.3919 2964.3690 2983.0063 2993.8182 3019.3179 3027.0076 3030.0905 3041.4010 3045.1554 3046.0258 3049.1219 3057.8378 3086.3111 3109.4702 3119.5871 3122.4264 3124.8278 3138.4097 3143.6666 3146.7040 3153.7699 3162.6756 4.3870 3.7674 3.5410 4.0904 3.8183 3.3709 3.4272 3.0396 3.6505 3.1388 3.1469 2.7459 2.6653 1.3662 3.1968 3.2809 1.3563 2.6802 2.3665 2.3897 3.6410 2.4105 3.7881 2.6019 2.9002 3.6901 3.1315 3.6685 3.5892 3.4982 3.7543 2.2476 3.2187 3.9936 3.7344 4.6476 6.2602 4.1383 4.0567 3.7851 1.6993 4.9441 3.6232 3.5147 2.0631 2.6690 1.6829 1.4013 1.2749 1.7159 2.7518 2.6744 1.8188 1.8670 1.6517 2.0450 2.6190 1.3925 2.2758 5.7341 1.3241 2.4447 1.5409 1.9851 2.5000 2.1689 2.7312 2.2658 1.8924 1.9785 1.5811 2.1511 1.2604 1.7607 1.9092 1.6976 1.4805 1.5297 1.2593 1.0533 1.5731 1.1217 1.9994 1.4381 1.9999 2.2123 1.4853 1.6415 1.9047 1.4757 1.9989 1.4486 1.5058 1.6647 1.3725 1.4098 1.4791 1.6211 1.4944 1.4978 4.1194 3.8822 1.6676 1.4470 1.5287 2.0171 1.1288 1.0925 1.0775 1.1026 1.0890 1.0500 1.0874 1.0905 1.1072 1.2847 1.5654 2.5884 7.0387 5.7682 8.0518 6.0463 6.6632 1.0706 1.0573 1.0775 1.0686 1.0335 1.0635 1.0621 1.0618 1.0619 1.0882 1.0767 1.0945 1.0952 1.1037 1.1031 1.0930 1.1016 1.0999 1.0923 1.0844 1.0994 1.0872 1.0921 1.0917 1.0962 1.0925 1.1015 0.0024 0.0046 0.0054 0.0091 0.0114 0.0129 0.0157 0.0266 0.0443 0.0407 0.0569 0.0583 0.0687 0.0384 0.0989 0.1045 0.0469 0.1020 0.1310 0.1381 0.2378 0.1647 0.2963 0.2361 0.2801 0.3806 0.3473 0.4291 0.4537 0.4998 0.5654 0.3718 0.5524 0.6984 0.6987 1.0136 1.3961 0.9812 1.0559 1.0898 0.4996 1.5014 1.1669 1.1996 0.7177 0.9828 0.6718 0.5702 0.5459 0.7480 1.2264 1.2215 0.8430 0.9177 0.8236 1.0518 1.4506 0.7790 1.2778 3.2948 0.7665 1.4614 0.9308 1.2172 1.5431 1.3815 1.7570 1.4651 1.2923 1.3805 1.1146 1.5451 0.9195 1.3010 1.4463 1.2999 1.1449 1.1891 0.9873 0.8513 1.2980 0.9387 1.6808 1.2345 1.7971 2.0165 1.3821 1.5458 1.8124 1.4341 1.9611 1.4559 1.5213 1.7058 1.4432 1.4957 1.5857 1.7416 1.6249 1.6453 4.5576 4.3279 2.0058 1.7460 1.8463 2.4822 1.4018 1.3594 1.3528 1.3855 1.3743 1.3300 1.3791 1.3942 1.4203 1.6570 2.0215 3.3868 10.0688 8.4385 12.1326 9.1824 10.3424 5.0314 5.1443 5.2952 5.4578 5.3292 5.4838 5.4988 5.5668 5.6078 5.8450 5.8129 5.9205 5.9687 6.0302 6.0304 5.9872 6.0687 6.1729 6.2226 6.2175 6.3153 6.2546 6.3375 6.3564 6.3950 6.4023 6.4917 0.3446 0.2466 0.1828 0.3952 0.0819 0.9079 4.9193 1.1745 1.4934 0.8518 2.5460 1.1075 1.0593 0.7769 0.4947 0.5221 0.1737 1.0037 4.8633 1.6571 2.2908 1.8766 0.1971 1.1661 0.0186 1.5932 1.9018 5.9328 2.8026 0.2806 1.5018 2.3785 2.2315 27.6399 5.4366 4.2042 0.5110 5.0933 1.6575 1.1891 53.0093 8.9544 1.2909 5.0401 43.8156 8.9981 8.7733 27.6404 0.6824 3.5811 4.5099 8.8047 21.9108 1.1932 7.6583 7.2922 10.9206 0.0513 3.3148 0.1199 0.5561 61.3982 19.5927 37.1993 5.3028 12.5752 5.4983 6.4216 10.0040 7.0740 5.7495 4.6929 0.1522 15.5804 20.5691 34.8696 20.7994 3.7295 4.6293 0.0228 45.8396 0.9794 6.2350 14.8593 59.5923 89.4338 21.2454 33.8772 17.8952 10.5385 17.9689 7.3172 3.9803 1.2609 1.4603 0.1661 4.8951 0.9437 14.6648 3.2821 4.2208 11.7803 3.5770 41.6348 13.4994 21.8752 13.6614 5.3034 11.2650 15.4962 10.5901 12.1579 5.1993 8.3104 50.5624 7.2672 9.3757 77.7574 87.2577 2.3844 5.8480 50.3815 96.6441 86.5923 67.9943 66.2781 26.8067 91.7155 33.1766 35.4351 32.1917 29.3911 47.6450 52.3089 50.9443 32.5816 49.6365 33.5642 34.8212 64.1775 31.3699 14.7369 6.6846 33.5565 0.2346 17.1822 8.4769 41.0889 26.4141 31.0014 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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