Gaussian 09 GINC-KIMIK2080 CBGUSER 000272089 EM64L-G09RevD.01 15-Mar-2018 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 386.20459999999974 0 1 AuxInfo=1/0/N:19,20,21,22,25,26,27,28,18,24,29,15,12,11,13,23,14,16,17,10,7,8,9,6,3,2,1,4,5/E:(1,2)(3,4)(5,6)(7,8)(22,23)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,16.3,21.1,22.1,23.1/rA:52OOOOOOO1O1O1NCCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8s9;s1;s2s11;s4s11;s3s5s13;s3s12;s1s2;s4s5;s6s15;s16;s16;s17;s17;s6s7;s23;s24;s24;s25;s26;s10s27s28;s11;s12;s13;s14;s15;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9377.inp" -scrdir="/scratch/" chk=000272089.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000272089 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 16 16 16 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 3 4 4 5 5 6 6 7 8 9 10 11 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 24 24 25 25 26 26 27 27 28 28 11 16 12 16 14 15 13 17 14 17 18 23 23 10 10 29 12 13 30 15 31 14 32 33 18 34 19 20 21 22 35 36 37 38 39 40 41 42 43 44 45 46 47 48 24 25 26 27 49 28 50 29 51 29 52 1.4475 1.4507 1.4408 1.4577 1.4475 1.4376 1.444 1.4567 1.4124 1.4655 1.4515 1.3774 1.2074 1.2193 1.2194 1.4861 1.5456 1.5344 1.1169 1.5427 1.1094 1.5528 1.1175 1.1033 1.5365 1.1203 1.5131 1.5151 1.5096 1.5127 1.1052 1.1064 1.0993 1.0962 1.0986 1.0966 1.1041 1.0984 1.0995 1.0967 1.1008 1.0964 1.097 1.1026 1.4925 1.4012 1.4014 1.396 1.0926 1.3958 1.1001 1.4026 1.0962 1.4021 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 14 13 14 18 8 8 9 1 1 1 12 12 13 2 2 2 11 11 15 4 4 4 11 11 14 3 3 3 5 5 13 3 3 3 12 12 18 1 1 1 2 2 19 4 4 4 5 5 21 6 6 6 15 15 35 16 16 16 37 37 38 16 16 16 40 40 41 17 17 17 43 43 44 17 17 17 46 46 47 6 6 7 23 23 25 24 24 27 24 24 28 25 25 29 26 26 29 10 10 27 1 2 3 4 5 6 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 16 16 15 17 17 23 9 29 29 12 13 30 13 30 30 11 15 31 15 31 31 11 14 32 14 32 32 5 13 33 13 33 33 12 18 34 18 34 34 2 19 20 19 20 20 5 21 22 21 22 22 15 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 7 24 24 25 26 26 27 49 49 28 50 50 29 51 51 29 52 52 27 28 28 111.346 110.3176 114.556 110.4598 109.6284 117.9896 125.0759 117.4762 117.4479 104.7225 105.737 105.8325 118.3693 111.9898 109.1656 103.8888 108.7382 104.504 112.9889 113.4223 112.4499 107.2331 104.2977 104.8198 117.7975 109.426 112.2092 103.431 113.2134 108.7079 105.1058 107.3005 117.8499 108.6111 102.0893 110.5837 114.4055 110.2064 110.647 104.6381 108.7005 109.0018 107.2027 110.3775 116.2769 102.9852 108.0542 110.3765 107.0992 110.2633 117.0831 110.5153 109.5303 101.9818 111.2216 112.8693 110.3353 111.0224 111.7338 110.9312 107.6426 107.0067 108.3127 112.3506 111.7491 110.9378 106.298 107.5966 107.6386 110.8487 111.9237 110.9687 108.3707 107.2078 107.3265 111.3472 111.6611 110.6584 108.2306 108.1643 106.5884 122.6765 108.4363 128.8867 119.6634 118.8877 121.4342 119.3449 120.4236 120.2308 119.451 119.6445 120.9041 119.0554 120.9568 119.9878 118.9653 120.9872 120.0473 119.1125 119.1386 121.7489 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 16 16 16 11 11 11 16 16 16 12 12 12 15 15 15 14 14 14 17 17 17 13 13 13 17 17 17 14 14 14 23 23 23 18 18 8 8 9 9 1 1 1 13 13 13 30 30 30 1 1 1 12 12 12 30 30 30 2 2 2 11 11 11 31 31 31 4 4 4 11 11 11 32 32 32 3 3 3 12 12 12 34 34 34 1 1 1 2 2 2 20 20 20 1 1 1 2 2 2 19 19 19 4 4 4 5 5 5 22 22 22 4 4 4 5 5 5 21 21 21 6 6 7 7 23 23 26 26 23 23 25 25 24 24 49 49 24 24 50 50 25 25 51 51 26 26 52 52 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 11 11 11 16 16 16 12 12 12 16 16 16 14 14 14 15 15 15 13 13 13 17 17 17 14 14 14 17 17 17 18 18 18 23 23 29 29 29 29 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 12 13 30 2 19 20 11 15 31 1 19 20 5 13 33 12 18 34 11 14 32 5 21 22 3 13 33 4 21 22 15 35 36 7 24 27 28 27 28 2 15 31 2 15 31 2 15 31 4 14 32 4 14 32 4 14 32 3 18 34 3 18 34 3 18 34 3 5 33 3 5 33 3 5 33 6 35 36 6 35 36 6 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 25 26 25 26 27 49 27 49 28 50 28 50 29 51 29 51 29 52 29 52 10 28 10 28 10 27 10 27 -6.9755 -132.7402 111.5099 -6.8291 -121.1044 111.2422 -23.3961 97.1819 -142.5346 19.3765 134.7021 -97.7531 -164.3986 -51.1981 81.7937 69.9219 -168.8794 -51.128 -116.4317 9.225 127.3193 -22.5645 -135.6769 95.1328 95.895 -23.0654 -149.2849 28.4373 142.2467 -89.3396 -64.4828 58.3925 175.2787 -6.6958 173.0688 -1.2124 178.8364 178.7208 -1.2303 18.0818 -99.5877 130.9289 135.5076 17.8381 -111.6453 -96.1437 146.1868 16.7034 -126.3517 116.5303 -13.188 116.761 -0.357 -130.0753 -12.8972 -130.0151 100.2665 -164.9001 81.8044 -43.6182 -50.1125 -163.4081 71.1693 79.8659 -33.4296 -158.8522 -103.8022 8.3796 127.7857 14.8812 127.063 -113.531 143.2956 -104.5226 14.8834 -168.748 69.3674 -55.2699 -51.645 -173.5296 61.8331 73.5459 -48.3387 -172.976 54.3833 174.5645 -64.4637 -58.2039 61.9773 -177.0509 177.7834 -62.0355 58.9363 152.9307 -87.6819 32.4467 -92.6738 26.7136 146.8422 29.6871 149.0745 -90.7969 153.6299 -85.2513 34.6195 43.2929 164.4118 -75.7175 -81.0597 40.0591 159.9299 45.2521 166.3587 -75.0837 158.3708 -80.5226 38.035 -78.8904 42.2162 160.7738 122.822 -58.5519 -57.4325 121.1935 178.8059 -0.8971 0.2158 -179.4872 -178.6937 1.0689 -0.093 179.6697 -0.1741 179.8932 179.5294 -0.4032 -0.0675 -179.8763 -179.8271 0.3641 -179.9344 0.0155 -0.0011 179.9488 -179.9434 0.1067 -0.1328 179.9174 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 312 312 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= 24310 NPrTT= 124929 LenC2= 19518 LenP2D= 59801. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 5.64D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 312 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00211 0.00269 0.00398 0.00524 0.00553 0.00580 0.00604 0.00638 0.00733 0.00928 0.01062 0.01355 0.01432 0.01612 0.01752 0.02062 0.02086 0.02092 0.02106 0.02108 0.02113 0.02137 0.02647 0.03156 0.03686 0.03928 0.04104 0.04313 0.04423 0.04551 0.04739 0.04846 0.05213 0.05382 0.05640 0.05717 0.05760 0.05828 0.05836 0.05859 0.05876 0.05886 0.05906 0.05989 0.06095 0.07031 0.07201 0.07652 0.08132 0.08223 0.08480 0.08848 0.09148 0.09372 0.09592 0.10061 0.10187 0.11744 0.11965 0.14200 0.14477 0.14677 0.15013 0.15576 0.15771 0.15857 0.15943 0.15971 0.15994 0.16000 0.16000 0.16001 0.16002 0.16006 0.16017 0.16029 0.16032 0.16044 0.16247 0.16677 0.18669 0.19004 0.19404 0.20465 0.22024 0.22861 0.23126 0.23896 0.24434 0.24573 0.24915 0.25011 0.25043 0.25307 0.26167 0.26736 0.27929 0.28356 0.28873 0.30252 0.30742 0.30930 0.31221 0.31366 0.31556 0.31825 0.31999 0.32666 0.32693 0.33075 0.33112 0.33233 0.33286 0.33336 0.33445 0.33563 0.33633 0.33723 0.33741 0.33792 0.33840 0.33875 0.34013 0.34031 0.34053 0.34081 0.34086 0.34112 0.34133 0.34442 0.34527 0.34870 0.35746 0.36387 0.37192 0.37694 0.38021 0.39155 0.41376 0.41942 0.42188 0.43326 0.45329 0.45444 0.45794 0.46621 0.50977 0.76364 0.95682 1.00287 RFO step: Lambda=-3.25844839D-07. 1 2 3 0.00206749 0.00000208 0.00000000 0.00000146 0.00000039 0.00000039 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 A101 A102 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 2.80085 2.79813 2.80149 2.85028 2.79370 2.79882 2.79436 2.81796 2.70697 2.84863 2.80622 2.62972 2.37304 2.43931 2.43910 2.81109 2.93107 2.89189 2.09276 2.92229 2.08407 2.92497 2.09452 2.08792 2.90606 2.09505 2.89832 2.88434 2.88840 2.88548 2.08447 2.08048 2.08477 2.08499 2.08571 2.08515 2.08218 2.08575 2.08545 2.08474 2.08375 2.08616 2.08505 2.08089 2.82415 2.68167 2.68059 2.65758 2.06801 2.65929 2.06411 2.66947 2.06505 2.66893 2.06506 1.85170 1.89417 1.94114 1.88179 1.88888 2.02779 2.16685 2.05796 2.05837 1.78403 1.87206 1.93046 2.04933 1.92625 1.89718 1.80304 1.92984 1.88285 1.94746 1.95985 1.93555 1.88082 1.78909 1.93457 2.03454 1.90345 1.91796 1.88810 1.94028 1.91622 1.81429 1.89354 2.00512 1.90355 1.79372 1.92659 2.00212 1.90380 1.93125 1.82945 1.94269 1.88745 1.88255 1.92102 1.99374 1.83141 1.93277 1.88847 1.86694 1.92416 2.01179 1.97060 1.91045 1.81708 1.92019 1.91553 1.92780 1.93570 1.91562 1.92456 1.88730 1.89933 1.90057 1.91912 1.93141 1.91789 1.89406 1.89586 1.90493 1.91930 1.92085 1.92673 1.89982 1.89540 1.90128 1.91955 1.92108 1.91075 1.89916 1.91022 1.90293 2.15296 1.95350 2.17665 2.05764 2.12638 2.09910 2.09909 2.07099 2.11310 2.09558 2.07940 2.10817 2.06652 2.13026 2.08641 2.06961 2.12803 2.08554 2.07316 2.07356 2.13646 -0.67759 -2.84355 1.37328 0.48262 -1.54796 2.53161 -0.32285 1.76288 -2.40099 -0.08363 1.98802 -2.10954 -3.02666 -1.04512 1.19307 1.21350 -2.93803 -0.87789 -2.64961 -0.49384 1.55198 0.19242 -1.81617 2.24651 1.54321 -0.52056 -2.66212 0.21852 2.27243 -1.81114 -1.25852 0.88683 2.94806 -0.06020 3.09493 -0.00082 -3.14058 3.13995 0.00019 0.60582 -1.46774 2.62991 2.64825 0.57469 -1.61085 -1.44805 2.76157 0.57604 -2.72770 1.55732 -0.62640 1.56133 -0.43684 -2.62056 -0.63990 -2.63807 1.46140 -2.93208 1.35065 -0.82666 -0.93573 -2.93618 1.16969 1.26324 -0.73721 -2.91453 -1.40518 0.62227 2.68860 0.64400 2.67145 -1.54541 2.82037 -1.43536 0.63097 -2.84947 1.29379 -0.83091 -0.78594 -2.92586 1.23262 1.37685 -0.76307 -2.88777 0.90890 2.99320 -1.19625 -1.08890 0.99540 3.08914 3.05262 -1.14627 0.94747 3.12711 -1.06384 1.04114 -1.16693 0.92530 3.03028 0.95366 3.04590 -1.13231 3.01914 -1.17124 0.92810 1.03290 3.12571 -1.05815 -1.11321 0.97960 3.07894 1.05499 -3.13590 -1.04447 3.04866 -1.14223 0.94920 -1.11916 0.97314 3.06457 3.03998 -0.11331 -0.08786 3.04203 3.13319 -0.00691 0.00311 -3.13699 -3.13232 0.00099 -0.00271 3.13060 -0.00150 3.13939 3.13856 -0.00373 0.00072 3.13987 -3.13245 0.00670 -3.14019 -0.00051 0.00208 -3.14142 3.14058 0.00090 0.00137 -3.13831 0.00006 0.00005 0.00000 -0.00002 0.00006 0.00002 -0.00001 -0.00008 -0.00003 0.00014 0.00009 0.00007 -0.00006 -0.00008 -0.00009 0.00008 -0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00002 -0.00001 -0.00001 -0.00004 -0.00002 -0.00001 0.00001 0.00003 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00004 -0.00003 0.00000 0.00003 -0.00001 0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00003 -0.00002 0.00009 0.00002 0.00000 -0.00003 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00001 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-0.00014 -0.00006 0.00020 -0.00002 -0.00007 0.00009 -0.00020 -0.00002 0.00014 -0.00012 0.00001 -0.00008 0.00004 0.00000 -0.00002 0.00014 -0.00002 -0.00014 -0.00006 0.00010 -0.00023 0.00034 -0.00002 -0.00004 0.00004 -0.00009 -0.00017 -0.00006 0.00009 0.00002 0.00005 0.00006 0.00016 -0.00009 -0.00008 0.00006 -0.00009 0.00003 -0.00001 0.00014 -0.00013 -0.00002 0.00008 -0.00006 0.00001 -0.00003 0.00002 0.00000 -0.00005 0.00005 0.00000 0.00000 -0.00001 0.00063 0.00046 0.00043 -0.00090 -0.00104 -0.00079 -0.00046 -0.00072 -0.00050 0.00086 0.00081 0.00084 -0.00015 -0.00003 -0.00007 0.00032 0.00035 0.00054 0.00028 0.00041 0.00048 -0.00028 -0.00003 -0.00035 0.00008 0.00021 -0.00010 0.00005 0.00034 -0.00008 -0.00020 0.00005 -0.00002 0.00027 0.00095 0.00044 0.00043 0.00037 0.00036 -0.00011 0.00004 -0.00021 -0.00004 0.00012 -0.00014 0.00006 0.00021 -0.00004 0.00027 0.00014 -0.00004 0.00013 0.00000 -0.00018 0.00016 0.00003 -0.00014 -0.00004 -0.00013 -0.00019 -0.00022 -0.00031 -0.00037 -0.00005 -0.00015 -0.00020 -0.00033 -0.00034 -0.00011 -0.00012 -0.00013 0.00010 -0.00009 -0.00009 0.00013 0.00103 0.00085 0.00094 0.00102 0.00083 0.00093 0.00094 0.00076 0.00085 -0.00064 -0.00073 -0.00080 -0.00067 -0.00076 -0.00082 -0.00086 -0.00094 -0.00101 -0.00146 -0.00156 -0.00136 -0.00143 -0.00153 -0.00133 -0.00121 -0.00131 -0.00111 -0.00398 -0.00396 -0.00386 -0.00400 -0.00398 -0.00388 -0.00348 -0.00347 -0.00337 -0.00140 -0.00152 -0.00142 -0.00135 -0.00147 -0.00137 -0.00201 -0.00213 -0.00202 -0.00060 -0.00050 0.00009 0.00020 0.00002 -0.00006 -0.00008 -0.00016 -0.00008 -0.00009 0.00003 0.00002 0.00009 0.00004 0.00018 0.00012 0.00001 0.00008 0.00002 0.00009 -0.00006 -0.00005 -0.00001 0.00000 0.00002 0.00000 -0.00006 -0.00007 2.80086 2.79849 2.80147 2.85000 2.79396 2.79892 2.79433 2.81740 2.70674 2.84932 2.80639 2.62976 2.37300 2.43923 2.43900 2.81122 2.93115 2.89181 2.09284 2.92229 2.08401 2.92508 2.09451 2.08789 2.90596 2.09497 2.89829 2.88435 2.88848 2.88546 2.08446 2.08050 2.08473 2.08505 2.08568 2.08518 2.08215 2.08573 2.08542 2.08476 2.08373 2.08616 2.08503 2.08089 2.82420 2.68160 2.68057 2.65762 2.06800 2.65934 2.06412 2.66944 2.06504 2.66892 2.06506 1.85188 1.89437 1.94113 1.88203 1.88869 2.02810 2.16693 2.05797 2.05829 1.78410 1.87203 1.93034 2.04946 1.92609 1.89727 1.80300 1.92981 1.88275 1.94726 1.95994 1.93580 1.88097 1.78909 1.93429 2.03459 1.90335 1.91813 1.88808 1.94009 1.91607 1.81448 1.89355 2.00529 1.90349 1.79384 1.92657 2.00212 1.90367 1.93137 1.82944 1.94258 1.88743 1.88272 1.92113 1.99361 1.83144 1.93316 1.88863 1.86655 1.92402 2.01173 1.97079 1.91043 1.81702 1.92028 1.91533 1.92778 1.93585 1.91550 1.92457 1.88722 1.89938 1.90057 1.91910 1.93155 1.91787 1.89392 1.89580 1.90503 1.91907 1.92119 1.92671 1.89978 1.89543 1.90119 1.91937 1.92102 1.91084 1.89918 1.91027 1.90299 2.15312 1.95340 2.17657 2.05770 2.12630 2.09913 2.09908 2.07113 2.11298 2.09557 2.07948 2.10811 2.06653 2.13023 2.08643 2.06961 2.12798 2.08559 2.07316 2.07356 2.13646 -0.67695 -2.84309 1.37371 0.48172 -1.54901 2.53083 -0.32331 1.76216 -2.40149 -0.08278 1.98883 -2.10871 -3.02681 -1.04515 1.19300 1.21382 -2.93769 -0.87735 -2.64933 -0.49343 1.55246 0.19214 -1.81620 2.24615 1.54328 -0.52035 -2.66222 0.21857 2.27277 -1.81122 -1.25871 0.88688 2.94804 -0.05994 3.09588 -0.00038 -3.14015 3.14032 0.00055 0.60571 -1.46770 2.62970 2.64822 0.57481 -1.61098 -1.44799 2.76178 0.57599 -2.72743 1.55746 -0.62644 1.56146 -0.43684 -2.62074 -0.63974 -2.63803 1.46125 -2.93212 1.35052 -0.82685 -0.93595 -2.93649 1.16932 1.26319 -0.73735 -2.91472 -1.40552 0.62194 2.68849 0.64387 2.67132 -1.54531 2.82028 -1.43545 0.63110 -2.84844 1.29464 -0.82998 -0.78492 -2.92503 1.23355 1.37779 -0.76231 -2.88692 0.90825 2.99247 -1.19704 -1.08958 0.99464 3.08831 3.05176 -1.14721 0.94646 3.12564 -1.06540 1.03978 -1.16837 0.92378 3.02896 0.95245 3.04459 -1.13342 3.01516 -1.17520 0.92423 1.02890 3.12173 -1.06203 -1.11669 0.97614 3.07557 1.05359 -3.13742 -1.04588 3.04731 -1.14370 0.94784 -1.12117 0.97101 3.06254 3.03938 -0.11381 -0.08777 3.04223 3.13322 -0.00697 0.00303 -3.13715 -3.13240 0.00090 -0.00268 3.13062 -0.00141 3.13943 3.13874 -0.00360 0.00073 3.13995 -3.13243 0.00679 -3.14025 -0.00056 0.00207 -3.14142 3.14060 0.00090 0.00131 -3.13838 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000138 0.000023 0.008580 0.002067 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.139470e-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 3 3 4 4 5 5 6 6 7 8 9 10 11 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 24 24 25 25 26 26 27 27 28 28 11 16 12 16 14 15 13 17 14 17 18 23 23 10 10 29 12 13 30 15 31 14 32 33 18 34 19 20 21 22 35 36 37 38 39 40 41 42 43 44 45 46 47 48 24 25 26 27 49 28 50 29 51 29 52 1.4821 1.4807 1.4825 1.5083 1.4784 1.4811 1.4787 1.4912 1.4325 1.5074 1.485 1.3916 1.2558 1.2908 1.2907 1.4876 1.5511 1.5303 1.1074 1.5464 1.1028 1.5478 1.1084 1.1049 1.5378 1.1087 1.5337 1.5263 1.5285 1.5269 1.1031 1.1009 1.1032 1.1033 1.1037 1.1034 1.1018 1.1037 1.1036 1.1032 1.1027 1.1039 1.1034 1.1012 1.4945 1.4191 1.4185 1.4063 1.0943 1.4072 1.0923 1.4126 1.0928 1.4123 1.0928 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 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 11 12 14 13 14 18 8 8 9 1 1 1 12 12 13 2 2 2 11 11 15 4 4 4 11 11 14 3 3 3 5 5 13 3 3 3 12 12 18 1 1 1 2 2 19 4 4 4 5 5 21 6 6 6 15 15 35 16 16 16 37 37 38 16 16 16 40 40 41 17 17 17 43 43 44 17 17 17 46 46 47 6 6 7 23 23 25 24 24 27 24 24 28 25 25 29 26 26 29 10 10 27 1 2 3 4 5 6 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 16 16 15 17 17 23 9 29 29 12 13 30 13 30 30 11 15 31 15 31 31 11 14 32 14 32 32 5 13 33 13 33 33 12 18 34 18 34 34 2 19 20 19 20 20 5 21 22 21 22 22 15 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 7 24 24 25 26 26 27 49 49 28 50 50 29 51 51 29 52 52 27 28 28 106.0946 108.5282 111.2189 107.8189 108.2247 116.1839 124.1516 117.9122 117.9361 102.2176 107.2609 110.6072 117.4177 110.366 108.7006 103.3066 110.5719 107.8796 111.5811 112.2912 110.8987 107.7632 102.5072 110.8426 116.5708 109.0598 109.891 108.1799 111.1699 109.791 103.9509 108.4921 114.8851 109.0656 102.7727 110.3855 114.7133 109.0795 110.6525 104.8199 111.3077 108.1429 107.862 110.0661 114.2327 104.9318 110.7398 108.2013 106.9676 110.2462 115.2671 112.9069 109.4608 104.1112 110.0185 109.7517 110.4548 110.9077 109.7568 110.2689 108.1343 108.8238 108.8946 109.9577 110.6617 109.8871 108.5217 108.625 109.1445 109.9679 110.0564 110.3932 108.8515 108.5982 108.9351 109.9818 110.0698 109.4777 108.8137 109.4476 109.0299 123.3554 111.927 124.7126 117.8942 121.8328 120.2697 120.269 118.6592 121.0718 120.068 119.141 120.7893 118.4026 122.0551 119.5422 118.5801 121.9271 119.4927 118.7833 118.8062 122.4104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 16 16 16 11 11 11 16 16 16 12 12 12 15 15 15 14 14 14 17 17 17 13 13 13 17 17 17 14 14 14 23 23 23 18 18 8 8 9 9 1 1 1 13 13 13 30 30 30 1 1 1 12 12 12 30 30 30 2 2 2 11 11 11 31 31 31 4 4 4 11 11 11 32 32 32 3 3 3 12 12 12 34 34 34 1 1 1 2 2 2 20 20 20 1 1 1 2 2 2 19 19 19 4 4 4 5 5 5 22 22 22 4 4 4 5 5 5 21 21 21 6 6 7 7 23 23 26 26 23 23 25 25 24 24 49 49 24 24 50 50 25 25 51 51 26 26 52 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 11 11 11 16 16 16 12 12 12 16 16 16 14 14 14 15 15 15 13 13 13 17 17 17 14 14 14 17 17 17 18 18 18 23 23 29 29 29 29 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 12 13 30 2 19 20 11 15 31 1 19 20 5 13 33 12 18 34 11 14 32 5 21 22 3 13 33 4 21 22 15 35 36 7 24 27 28 27 28 2 15 31 2 15 31 2 15 31 4 14 32 4 14 32 4 14 32 3 18 34 3 18 34 3 18 34 3 5 33 3 5 33 3 5 33 6 35 36 6 35 36 6 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 25 26 25 26 27 49 27 49 28 50 28 50 29 51 29 51 29 52 29 52 10 28 10 28 10 27 10 -38.8228 -162.9231 78.6831 27.6522 -88.6917 145.0507 -18.4978 101.0057 -137.5664 -4.7918 113.9054 -120.868 -173.4151 -59.8807 68.3579 69.5283 -168.3369 -50.2991 -151.8114 -28.295 88.9218 11.0247 -104.0587 128.7153 88.4192 -29.8257 -152.5282 12.5201 130.2008 -103.7704 -72.1076 50.8118 168.9113 -3.4493 177.3262 -0.0472 -179.9418 179.9057 0.0111 34.7111 -84.0951 150.6829 151.7336 32.9274 -92.2947 -82.9672 158.2266 33.0045 -156.2856 89.2281 -35.8901 89.4575 -25.0288 -150.147 -36.6637 -151.15 83.7318 -167.9957 77.3868 -47.3643 -53.6132 -168.2307 67.0183 72.3786 -42.239 -166.99 -80.5111 35.6537 154.0454 36.8982 153.063 -88.5453 161.5951 -82.24 36.1517 -163.2628 74.1287 -47.6078 -45.031 -167.6395 70.624 78.8878 -43.7206 -165.4572 52.076 171.4976 -68.5398 -62.3896 57.032 176.9946 174.9021 -65.6763 54.2862 179.17 -60.9537 59.6527 -66.8604 53.016 173.6224 54.6407 174.517 -64.8766 172.9838 -67.107 53.176 59.1805 179.0897 -60.6273 -63.7821 56.1271 176.4101 60.4466 -179.6737 -59.8435 174.6755 -65.4448 54.3853 -64.1231 55.7566 175.5868 174.1783 -6.4924 -5.0337 174.2956 179.5186 -0.3961 0.1783 -179.7363 -179.4688 0.0566 -0.1551 179.3703 -0.0861 179.8739 179.8265 -0.2135 0.0412 179.9011 -179.4762 0.3837 -179.9196 -0.0289 0.1194 -179.99 179.942 0.0514 0.0786 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 386.20459999999974 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0.0680340 0.0650179 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= 310 310 310 310 310 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= 24310 NPrTT= 124929 LenC2= 19192 LenP2D= 58339. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 6.08D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 303 303 306 306 307 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1467.01493567505 -1467.13769914405 -0.122763468994 -1461.05396040284 6.083738741207 -1467.29705820016 -6.243097797319 -1467.53084846835 -0.233790268187 -1467.36822305023 0.162625418116 -1467.60403446171 -0.235811411482 -1467.64560883681 -0.041574375095 -1467.64623202985 -0.000623193041 -1467.64819575805 -0.001963728197 -1467.64831428576 -0.000118527715 -1467.64836851451 -0.000054228751 -1467.64836520884 0.000003305673 -1467.64837603061 -0.000010821766 -1467.64837753685 -0.000001506246 -1467.64837897559 -0.000001438734 -1467.64837914725 -0.000000171664 -1467.64837919479 -0.000000047538 -1467.64837919530 -0.000000000511 -1467.64837919538 -0.000000000079 -1467.64837919534 0.000000000038 -1467.64837920 21 1.462908784891e+03 -9.409822826648e+03 3.491530782239e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361374 IEndB= 361374 NGot= 402653184 MDV= 402421683 LenX= 402421683 LenY= 402308346 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. 1.59743845e+00 -2.05188470e-01 2.08058867e-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 8 8 8 8 8 8 8 8 7 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 0.004710731 0.017682531 0.008572603 -0.024509609 -0.001248544 -0.011159178 0.000566492 -0.013709910 -0.002393595 0.012828360 0.011877194 -0.014841282 0.021931268 -0.007521482 0.017811883 -0.011132189 -0.003983514 -0.018734350 0.013960011 0.012714846 0.066959450 -0.078951003 -0.035925171 0.043090415 0.002929729 0.057064064 -0.077969118 0.063235480 -0.017694881 0.029214187 0.002286829 0.005376395 -0.008959446 -0.002665788 -0.010787351 -0.000722686 0.005249931 0.010575080 0.004773817 0.001889067 -0.006143041 0.002362091 -0.000497228 -0.004287488 0.002745736 -0.005469136 0.005960559 -0.001272023 0.004458674 0.001958304 0.002006594 0.001926934 -0.002612478 0.000545246 -0.005016941 0.009687444 -0.003543106 -0.004369777 0.000760405 0.017618508 0.013544818 -0.000004017 -0.001006070 -0.006292994 -0.011008851 -0.009925065 -0.019463585 -0.011537121 -0.053643717 0.008544829 -0.002352706 0.009123918 -0.001748778 -0.001681658 0.007611754 0.008811582 0.004028647 -0.010025748 -0.013881133 -0.004091350 0.003862295 -0.002991701 0.007412274 -0.010359005 0.006013750 -0.001887257 0.003185618 0.002381087 -0.008984165 0.006115920 0.007570905 -0.002373333 0.004924599 -0.008873575 -0.007933634 -0.002046744 -0.002124187 0.006470330 0.000800665 0.001545858 -0.004968311 -0.008772804 0.003368339 0.001594493 0.000186822 0.006509021 0.003187384 0.004684851 0.002831644 -0.002465296 -0.001698850 -0.004933686 -0.001714650 0.002400109 0.000387559 0.002417586 0.003599402 -0.005042009 0.000978362 -0.000579860 -0.000807676 0.004243313 -0.000803121 0.001856817 0.004205188 -0.000584461 -0.000814229 -0.004078832 -0.000851202 0.000362271 -0.000269179 -0.005084025 -0.003272433 0.000866913 0.001504470 0.003096852 0.003889373 -0.003558998 0.003995532 -0.003106462 0.000241119 0.000180693 0.001462948 0.001210800 0.000437186 -0.000371279 0.000989530 -0.004193082 -0.001842022 0.002752634 0.000902288 0.001145385 -0.001943939 -0.001263799 -0.000975039 0.001583359 0.078951003 0.015723702 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1467.70170945591 -1467.70173867845 -0.000029222540 -1467.70173645591 0.000002222549 -1467.70173917528 -0.000002719377 -1467.70173924943 -0.000000074148 -1467.70173926391 -0.000000014477 -1467.70173927267 -0.000000008764 -1467.70173927405 -0.000000001376 -1467.70173927405 -0.000000000003 -1467.70173927 9 1.461082900246e+03 -9.254690531232e+03 3.415470566743e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361374 IEndB= 361374 NGot= 402653184 MDV= 402421683 LenX= 402421683 LenY= 402308346 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-0.247384 -0.247173 -0.245856 -0.233384 -0.226839 -0.217557 -0.151407 -0.094786 -0.074579 -0.014615 0.000368 0.012716 0.038387 0.046617 0.050294 0.068447 0.072115 0.075912 0.079949 0.085363 0.088028 0.090709 0.093831 0.099953 0.103429 0.105964 0.110546 0.113203 0.115563 0.118783 0.123361 0.127998 0.130377 0.130936 0.133178 0.134015 0.141448 0.148131 0.150348 0.155829 0.164756 0.166181 0.170689 0.172850 0.175085 0.178058 0.181180 0.185397 0.185871 0.189922 0.192275 0.196161 0.200539 0.203906 0.206632 0.209341 0.212643 0.225821 0.232893 0.235274 0.237626 0.249019 0.251790 0.261022 0.264236 0.267263 0.269746 0.275429 0.280257 0.284115 0.294933 0.303057 0.304823 0.306938 0.308066 0.312458 0.314342 0.317082 0.323615 0.325133 0.331473 0.337881 0.345514 0.348601 0.354687 0.360446 0.362133 0.364308 0.369264 0.370682 0.377512 0.382989 0.385657 0.396208 0.401550 0.402215 0.407565 0.409193 0.413839 0.420378 0.424736 0.431127 0.434189 0.445943 0.463571 0.467511 0.471743 0.475260 0.479667 0.488581 0.492841 0.516224 0.519617 0.530809 0.540008 0.551719 0.561711 0.575174 0.585224 0.586937 0.597890 0.604185 0.630699 0.634356 0.656724 0.660823 0.671417 0.672453 0.682291 0.693305 0.716026 0.725782 0.737943 0.752161 0.782237 0.800298 0.814098 0.816561 0.822413 0.832629 0.838594 0.850716 0.857881 0.872653 0.880181 0.890689 0.899560 0.901873 0.911440 0.916826 0.926623 0.934954 0.937888 0.953390 0.973916 0.978648 0.983414 0.986116 1.002788 1.014190 1.019924 1.031202 1.038707 1.049200 1.052917 1.060003 1.072695 1.078455 1.086248 1.097307 1.100861 1.104906 1.112671 1.123967 1.130518 1.148796 1.157629 1.174731 1.177893 1.193040 1.197755 1.208964 1.215316 1.219486 1.249567 1.266588 1.271087 1.288007 1.302603 1.314869 1.348308 1.355797 1.371378 1.432662 1.449048 1.456398 1.536516 1.680493 1.732729 1.735934 1.763687 1.806892 1.820729 1.853705 1.913072 22.240471 22.378158 22.455968 22.458225 22.463462 22.519853 22.540099 22.550098 22.553716 22.587454 22.606139 22.615300 22.627992 22.632354 22.637536 22.641501 22.647974 22.690544 22.741212 31.332966 41.440063 41.504050 41.526529 41.544107 41.545034 41.555516 41.564479 41.582797 41.599963 29.115124 29.116382 29.117179 29.116137 29.116605 29.116460 29.116606 29.116948 29.116679 22.046811 15.955989 15.962107 15.959227 15.962151 15.954785 15.957067 15.956683 15.957932 15.957598 15.957425 15.953352 15.954005 15.954143 15.954090 15.954201 15.955191 15.955097 15.954696 15.954897 2.499076 2.473123 2.210488 2.248245 2.820254 2.541743 2.771761 2.740980 2.758976 1.581871 1.785158 1.641351 1.641772 1.640718 1.712099 1.725001 1.903587 1.746312 1.408546 1.416209 1.763267 1.774942 1.612419 1.911124 1.669154 1.657052 1.695443 1.425742 2.005731 1.524464 1.905208 1.709066 1.370065 1.605553 1.815400 1.449945 1.837797 1.711172 1.617744 1.463572 1.497348 1.675557 1.286704 1.717063 1.371787 1.379848 1.338893 1.361925 1.475702 1.425816 1.490766 1.294975 1.128602 1.278453 1.369154 1.435560 1.377639 1.574734 1.432731 1.292359 1.239354 1.750161 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1.954580 2.081339 2.029729 2.143064 2.072925 1.920636 2.123097 1.743590 1.916656 1.904826 2.158549 2.183561 2.121321 2.169856 2.652869 2.253474 1.947609 2.035042 2.668381 2.290260 2.568335 2.406968 2.074064 1.993890 2.157193 2.376060 2.456976 2.493929 2.352083 2.445834 2.529618 2.323582 2.455468 2.478949 2.570459 2.611618 2.714658 2.445064 2.650762 2.695887 2.790986 2.733534 2.658146 2.843526 2.743950 2.902820 2.855877 2.837513 2.896638 2.821729 2.835671 2.896353 2.860399 3.038891 2.976793 2.943161 2.795913 2.836497 2.824847 2.886417 2.937326 2.918807 2.916656 3.010457 2.857653 2.828720 2.836409 2.755097 2.789468 2.777901 2.802534 2.831966 2.751270 2.785043 2.717079 2.971517 2.866574 2.838551 2.985398 2.786121 2.814035 2.979660 3.058184 3.036720 2.913450 2.769231 2.945395 2.935148 2.926413 3.055479 2.951644 3.174232 3.910718 3.237663 3.456145 3.205714 4.807572 5.146616 5.261588 5.265210 5.237040 5.027448 5.393163 5.495235 5.406346 57.409321 57.412326 57.410702 57.414419 57.410505 57.412449 57.407120 57.402950 57.402580 57.393696 57.376556 57.375973 57.391838 57.386059 57.397382 57.387927 57.394421 57.398666 57.382596 80.066809 105.851734 105.846828 105.843763 105.841501 105.838950 105.843498 105.838312 105.843649 105.842766 1.461082900246D+03 PT18774.200S 2018-03-15T03:00:43.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13244 0.85925 0.94679 0.94167 0.99368 1.26293 1.14145 0.22396 0.43632 0.34995 1.13244 0.85926 0.94498 0.94489 1.08139 1.06549 1.24540 0.34989 0.28677 0.38962 1.13244 0.85924 0.94801 0.92536 0.94736 1.15580 1.29566 0.17635 0.38630 0.43399 1.13243 0.85925 0.94683 0.93823 1.11502 1.18229 1.10137 0.31813 0.35858 0.34569 1.13244 0.85923 0.95166 0.91778 1.04902 1.26372 1.09032 0.24880 0.45481 0.29249 1.13238 0.85927 0.94727 0.91076 1.00992 1.23460 1.17679 0.21554 0.43472 0.34555 1.13252 0.85914 0.97357 0.86582 1.26407 1.04790 1.06490 0.41918 0.38904 0.23804 1.13277 0.85882 0.99213 0.93104 1.12691 1.04502 1.11216 0.32647 0.36523 0.31116 1.13277 0.85881 0.99217 0.93067 1.33181 1.06276 0.88965 0.43710 0.37475 0.19125 1.15967 0.83046 0.89547 0.64614 0.99723 0.96309 0.94653 0.17943 0.30041 0.05403 1.17443 0.81387 0.74240 0.60242 0.87451 0.85321 0.82649 0.03928 0.12928 0.08932 1.17445 0.81398 0.74620 0.54886 0.74144 0.86136 0.94635 0.03681 0.02499 0.21122 1.17443 0.81392 0.74658 0.58326 0.84755 0.92901 0.78320 0.12016 0.08444 0.03606 1.17454 0.81391 0.76122 0.55140 0.71606 0.81753 0.95377 0.03015 0.07058 0.22738 1.17443 0.81397 0.74615 0.54958 0.72249 0.88105 0.95258 -0.00677 0.02125 0.16664 1.17472 0.81377 0.77587 0.41541 0.72588 0.79943 0.87767 -0.00443 0.03016 0.01701 1.17474 0.81375 0.77655 0.42690 0.84383 0.79002 0.76432 -0.00573 0.02565 0.01835 1.17442 0.81402 0.74843 0.64895 0.68737 0.91550 0.98264 0.05918 0.13609 0.22599 1.17422 0.81429 0.72892 0.67870 0.93133 0.88319 0.90986 0.22063 0.14642 0.19785 1.17420 0.81424 0.72724 0.70113 0.91476 0.94279 0.87273 0.18802 0.22560 0.14230 1.17422 0.81428 0.72923 0.68286 0.86981 0.92315 0.93360 0.13320 0.21096 0.21904 1.17421 0.81427 0.72858 0.68784 0.94636 0.89271 0.88980 0.23934 0.16027 0.15787 1.17460 0.81384 0.80668 0.22532 0.87906 0.74383 0.82900 0.05669 0.14078 0.07718 1.17437 0.81384 0.75803 0.49023 0.88591 0.78427 0.93037 -0.05452 0.20350 -0.23789 1.17439 0.81399 0.75432 0.57539 0.89852 0.74738 0.96145 0.03760 0.20425 0.16471 1.17440 0.81397 0.75496 0.58240 0.92651 0.74812 0.93156 0.09032 0.20085 0.08305 1.17438 0.81403 0.75488 0.56640 0.93634 0.75902 0.92091 0.13431 0.20861 0.08389 1.17438 0.81403 0.75517 0.56048 0.90075 0.75563 0.95950 0.06906 0.20529 0.15284 1.17443 0.81398 0.77212 0.36139 0.78949 0.82616 0.94668 -0.05396 0.19791 -0.21453 0.51400 0.22862 0.51521 0.22944 0.51221 0.24215 0.51514 0.22259 0.51240 0.22356 0.50959 0.24066 0.51196 0.24089 0.51082 0.25887 0.50682 0.26141 0.50779 0.27080 0.50738 0.27584 0.50754 0.24431 0.50707 0.26787 0.50664 0.26410 0.50757 0.27139 0.50930 0.25568 0.50718 0.27454 0.50742 0.27396 0.50647 0.23752 0.50842 0.21055 0.50949 0.21011 0.50593 0.20331 0.50600 0.20472 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 O O O O O O O O N 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 -0.288429 -0.300126 -0.260516 -0.297837 -0.260266 -0.266787 -0.254171 -0.201715 -0.201752 0.027558 -0.145200 -0.105662 -0.118619 -0.116532 -0.021376 0.374496 0.371622 -0.392584 -0.685424 -0.702996 -0.690358 -0.691245 0.253007 0.251888 -0.332004 -0.306137 -0.352774 -0.347130 0.386333 0.257384 0.255352 0.245640 0.262271 0.264042 0.249743 0.247146 0.230310 0.231764 0.221404 0.216782 0.248154 0.225058 0.229259 0.221042 0.235012 0.218277 0.218620 0.256006 0.281029 0.280399 0.290760 0.289281 0.00000 1.91201287e+00 2.58632345e-01 -7.94790434e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8599 0.6574 -0.2020 4.9083 -205.2784 -166.8799 -169.0535 7.5594 -14.4469 6.1080 -24.8744 13.5240 11.3504 7.5594 -14.4469 6.1080 461.4132 0.9516 10.1903 -28.2824 -43.8905 62.2788 -0.4290 -4.6324 -2.3791 3.9684 -20209.9496 -2116.2042 -1291.2633 418.7664 -998.6923 -27.9631 -64.5152 -193.5061 -42.9730 -3308.0976 -3198.9320 -584.3297 112.2861 -63.4273 5.9832 0 -1467.7017393 9.259E-9 4.493E-5 -18.4935367,10.0547931,8.4387437,5.6201987,-10.7409301,4.5411565 C01 [X(C19H23N1O9)] 1.9120129 0.2586323 -0.079479 @ 0.000026947 0.000025308 0.000042848 0.000016104 -0.000004898 0.000067999 -0.000044306 -0.000034856 -0.000011411 0.000065059 -0.000051870 0.000083190 -0.000037877 -0.000039854 0.000156837 -0.000027834 -0.000012720 -0.000042986 -0.000053941 -0.000036030 -0.000055170 0.000057071 -0.000033794 -0.000053168 0.000030380 -0.000023677 0.000089498 -0.000157892 0.000108695 -0.000045276 0.000064807 -0.000072352 -0.000036539 0.000002570 -0.000023789 -0.000049093 -0.000076843 -0.000003659 -0.000023350 0.000094807 0.000041820 0.000028258 -0.000015206 -0.000058969 0.000025807 -0.000076840 -0.000000275 -0.000051123 -0.000064262 0.000130270 -0.000192228 0.000060502 0.000015109 0.000003977 0.000044574 0.000018196 0.000038948 0.000059310 0.000003493 0.000037341 0.000035006 -0.000020499 0.000023045 -0.000023128 -0.000025282 -0.000027724 0.000053660 0.000138448 0.000088009 -0.000076405 -0.000056759 -0.000001870 0.000083567 -0.000027413 -0.000016353 0.000034303 -0.000021428 -0.000011886 -0.000049700 0.000014569 -0.000020062 -0.000036823 0.000025424 -0.000005608 0.000080933 -0.000036142 0.000035487 -0.000002870 0.000027838 -0.000009153 -0.000008525 0.000040286 0.000008533 0.000004387 0.000001284 -0.000018738 0.000006481 -0.000041470 -0.000011999 0.000011660 0.000017015 -0.000026516 0.000005257 0.000002965 -0.000010975 0.000005777 -0.000000592 -0.000019590 -0.000005761 0.000012699 0.000021750 -0.000020455 -0.000007261 -0.000002793 -0.000008832 -0.000012188 0.000013923 -0.000015420 -0.000010810 0.000000031 -0.000027785 -0.000002269 -0.000006020 -0.000017248 -0.000020706 0.000002636 -0.000014011 0.000006388 0.000004483 0.000024961 -0.000002141 0.000002693 -0.000007629 0.000004822 -0.000021505 0.000001407 0.000026039 0.000005121 0.000008136 0.000019288 -0.000001651 0.000013507 -0.000008797 -0.000006416 -0.000020947 -0.000002705 -0.000003748 -0.000016089 0.000016732 0.000004001 0.000005386 -0.000005203 0.000000739 0.000010069 0.000001720 -0.000002201 386.20459999999974 AuxInfo=1/0/N:19,20,21,22,25,26,27,28,18,24,29,15,12,11,13,23,14,16,17,10,7,8,9,6,3,2,1,4,5/E:(1,2)(3,4)(5,6)(7,8)(22,23)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,16.3,21.1,22.1,23.1/rA:52OOOOOOO1O1O1NCCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8s9;s1;s2s11;s4s11;s3s5s13;s3s12;s1s2;s4s5;s6s15;s16;s16;s17;s17;s6s7;s23;s24;s24;s25;s26;s10s27s28;s11;s12;s13;s14;s15;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000272089 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C19H23NO9)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 386.20459999999974 0 1 AuxInfo=1/0/N:19,20,21,22,25,26,27,28,18,24,29,15,12,11,13,23,14,16,17,10,7,8,9,6,3,2,1,4,5/E:(1,2)(3,4)(5,6)(7,8)(22,23)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,16.3,21.1,22.1,23.1/rA:52OOOOOOO1O1O1NCCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8s9;s1;s2s11;s4s11;s3s5s13;s3s12;s1s2;s4s5;s6s15;s16;s16;s17;s17;s6s7;s23;s24;s24;s25;s26;s10s27s28;s11;s12;s13;s14;s15;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26245.inp" -scrdir="/scratch/" chk=000272089-Freq.chk nprocshared=4 mem=3GB #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 000272089 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 16 16 16 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000682 0.000107 0.067298 0.023884 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.359904e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2910.4353261549 336 788 336 108 108 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 C19H23NO9 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 0 386.20459999999974 AuxInfo=1/0/N:19,20,21,22,25,26,27,28,18,24,29,15,12,11,13,23,14,16,17,10,7,8,9,6,3,2,1,4,5/E:(1,2)(3,4)(5,6)(7,8)(22,23)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,16.3,21.1,22.1,23.1/rA:52OOOOOOO1O1O1NCCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8s9;s1;s2s11;s4s11;s3s5s13;s3s12;s1s2;s4s5;s6s15;s16;s16;s17;s17;s6s7;s23;s24;s24;s25;s26;s10s27s28;s11;s12;s13;s14;s15;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4150933 0.0680340 0.0650179 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= 24310 NPrTT= 124929 LenC2= 19192 LenP2D= 58339. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 6.08D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 302 303 304 306 307 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1467.05659282362 -1467.14595311133 -0.089360287705 -1464.82045213266 2.325500978664 -1467.45887351277 -2.638421380108 -1467.49351833944 -0.034644826672 -1467.43781371387 0.055704625566 -1467.66146416562 -0.223650451740 -1467.64678375072 0.014680414895 -1467.68173809820 -0.034954347482 -1467.70128134982 -0.019543251616 -1467.70143054235 -0.000149192533 -1467.70148447919 -0.000053936838 -1467.70155176661 -0.000067287425 -1467.70155763276 -0.000005866148 -1467.70155158848 0.000006044278 -1467.70155752238 -0.000005933894 -1467.70155883947 -0.000001317092 -1467.70155945632 -0.000000616852 -1467.70155946067 -0.000000004345 -1467.70155946093 -0.000000000266 -1467.70155946107 -0.000000000136 -1467.70155946 21 1.461083607644e+03 -9.254691485213e+03 3.415470991954e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 361930 IEndB= 361930 NGot= 402653184 MDV= 402421127 LenX= 402421127 LenY= 402307790 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= 402652324 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= 660000000 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= 2.46D-14 1.00D-09 XBig12= 5.51D+02 1.57D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.46D-14 1.00D-09 XBig12= 3.68D+02 3.53D+00. 156 vectors produced by pass 2 Test12= 2.46D-14 1.00D-09 XBig12= 1.04D+00 8.81D-02. 156 vectors produced by pass 3 Test12= 2.46D-14 1.00D-09 XBig12= 8.15D-04 3.39D-03. 112 vectors produced by pass 4 Test12= 2.46D-14 1.00D-09 XBig12= 1.56D-07 2.95D-05. 16 vectors produced by pass 5 Test12= 2.46D-14 1.00D-09 XBig12= 2.44D-11 7.55D-07. 3 vectors produced by pass 6 Test12= 2.46D-14 1.00D-09 XBig12= 5.76D-15 9.12D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 755 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 246.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 346.327 -38.459 180.368 3.699 11.000 213.783 528.212 -81.075 293.672 10.523 45.942 507.494 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13947S 2018-03-15T04:00:02.000+01:00 -18.82513 -18.80924 -18.80922 -18.79118 -18.78930 -18.78679 -18.78547 -18.78133 -18.77816 -14.21960 -10.04909 -10.01847 -10.01784 -10.01765 -9.98955 -9.97966 -9.97924 -9.97375 -9.97266 -9.97236 -9.95894 -9.94929 -9.94895 -9.94565 -9.94547 -9.89879 -9.89785 -9.89607 -9.89245 -1.11845 -1.02780 -1.01562 -0.99792 -0.96327 -0.95437 -0.94818 -0.91712 -0.91083 -0.83024 -0.76246 -0.76037 -0.74491 -0.71910 -0.71135 -0.68126 -0.67332 -0.64531 -0.64191 -0.63948 -0.60680 -0.59942 -0.58786 -0.56377 -0.54308 -0.53811 -0.53038 -0.52616 -0.50552 -0.48766 -0.48735 -0.47718 -0.47279 -0.46490 -0.46135 -0.44989 -0.43874 -0.43482 -0.43135 -0.42769 -0.42418 -0.41509 -0.41415 -0.41021 -0.40642 -0.40460 -0.39907 -0.39169 -0.38552 -0.37616 -0.36398 -0.35928 -0.35662 -0.35644 -0.35252 -0.35205 -0.34922 -0.34234 -0.34072 -0.33296 -0.32918 -0.32271 -0.31842 -0.30921 -0.30373 -0.29698 -0.29070 -0.27853 -0.27551 -0.26982 -0.26518 -0.26493 -0.25012 -0.24738 -0.24717 -0.24585 -0.23339 -0.22685 -0.21753 -0.15141 -0.09479 -0.07458 -0.01461 0.00041 0.01273 0.03840 0.04662 0.05030 0.06846 0.07212 0.07591 0.07996 0.08538 0.08803 0.09071 0.09384 0.09996 0.10344 0.10598 0.11055 0.11321 0.11557 0.11878 0.12337 0.12800 0.13039 0.13094 0.13318 0.13402 0.14146 0.14814 0.15036 0.15584 0.16476 0.16620 0.17069 0.17287 0.17511 0.17807 0.18118 0.18540 0.18588 0.18993 0.19228 0.19617 0.20055 0.20390 0.20664 0.20936 0.21266 0.22581 0.23292 0.23529 0.23764 0.24903 0.25180 0.26102 0.26423 0.26727 0.26977 0.27544 0.28027 0.28411 0.29494 0.30308 0.30481 0.30695 0.30810 0.31246 0.31434 0.31707 0.32362 0.32513 0.33147 0.33791 0.34553 0.34864 0.35472 0.36045 0.36215 0.36433 0.36926 0.37068 0.37753 0.38301 0.38564 0.39622 0.40157 0.40224 0.40762 0.40923 0.41388 0.42039 0.42475 0.43113 0.43419 0.44596 0.46358 0.46754 0.47176 0.47523 0.47968 0.48864 0.49286 0.51624 0.51963 0.53082 0.54002 0.55171 0.56178 0.57518 0.58525 0.58698 0.59792 0.60419 0.63070 0.63433 0.65673 0.66084 0.67143 0.67246 0.68226 0.69331 0.71605 0.72577 0.73796 0.75215 0.78223 0.80033 0.81411 0.81656 0.82243 0.83263 0.83861 0.85071 0.85788 0.87266 0.88019 0.89070 0.89956 0.90189 0.91144 0.91685 0.92662 0.93497 0.93788 0.95338 0.97394 0.97865 0.98342 0.98611 1.00279 1.01421 1.01994 1.03122 1.03873 1.04920 1.05291 1.06001 1.07271 1.07847 1.08626 1.09731 1.10088 1.10491 1.11266 1.12400 1.13053 1.14880 1.15764 1.17475 1.17791 1.19306 1.19777 1.20902 1.21534 1.21951 1.24960 1.26659 1.27110 1.28802 1.30261 1.31487 1.34835 1.35584 1.37136 1.43266 1.44903 1.45640 1.53652 1.68049 1.73274 1.73595 1.76370 1.80691 1.82076 1.85374 1.91307 22.24047 22.37817 22.45597 22.45823 22.46347 22.51986 22.54010 22.55010 22.55372 22.58746 22.60614 22.61530 22.62799 22.63235 22.63754 22.64151 22.64798 22.69054 22.74121 31.33297 41.44006 41.50406 41.52654 41.54410 41.54503 41.55553 41.56449 41.58280 41.59998 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 O O O O O O O O N 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 -0.288561 -0.300325 -0.260607 -0.297827 -0.260266 -0.266880 -0.254308 -0.201716 -0.201754 0.027573 -0.145290 -0.105164 -0.118588 -0.116533 -0.021037 0.374777 0.371719 -0.392767 -0.685503 -0.702976 -0.690437 -0.691178 0.253388 0.252079 -0.331922 -0.306369 -0.352818 -0.347027 0.386225 0.257290 0.255108 0.245645 0.262295 0.263758 0.249764 0.247150 0.230266 0.231786 0.221412 0.216787 0.248114 0.225076 0.229260 0.221039 0.235030 0.218246 0.218599 0.255980 0.281022 0.280435 0.290793 0.289242 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O O O O O O N C C C C C C C C C C C C C C C C C C C -0.288561 -0.300325 -0.260607 -0.297827 -0.260266 -0.266880 -0.254308 -0.201716 -0.201754 0.027573 0.112000 0.149943 0.127057 0.145762 0.242721 0.374777 0.371719 0.104147 -0.002039 -0.013000 -0.005109 0.001647 0.253388 0.252079 -0.050900 -0.025934 -0.062025 -0.057785 0.386225 0.00000 1.90934111e+00 2.45437072e-01 -1.55732628e-01 3.46327440e+02 -3.84585419e+01 1.80367878e+02 3.69949038e+00 1.09998327e+01 2.13782751e+02 -13.7921 -4.6414 -0.0004 0.0001 0.0006 1.2485 12.9682 15.8203 23.1553 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 12.2000 15.6549 22.9519 39.9131 47.5899 54.1214 64.7234 70.3341 88.2013 95.4233 102.4877 140.2538 150.3952 159.5734 171.3191 189.9900 195.4662 204.9902 218.3729 227.2485 233.0758 248.9780 267.0021 284.7123 298.4021 313.9893 329.0338 336.4417 343.9336 376.5516 394.2256 395.5043 409.5417 433.4542 451.8883 457.9108 467.7157 475.9087 479.8241 494.6822 518.0527 560.5610 623.7645 627.8939 635.6312 652.0820 680.1583 684.6867 692.2907 706.6546 710.2007 727.1323 753.6939 755.7371 764.6512 781.4685 797.6211 801.9917 839.0877 849.0768 862.9636 887.9283 914.8658 922.0812 925.1808 931.4649 937.0873 942.1700 957.7208 969.9151 983.3115 984.6458 986.4797 1001.2716 1003.6226 1006.6277 1011.5401 1019.5254 1050.9162 1071.6760 1087.8381 1089.9842 1109.3064 1128.1427 1129.7902 1141.4567 1162.1935 1176.2250 1204.5747 1213.8619 1215.2902 1224.1413 1231.4355 1244.6431 1247.7047 1253.0560 1258.3788 1268.7931 1274.4060 1282.5466 1293.0372 1304.9938 1321.4012 1339.1190 1352.0135 1366.4644 1367.4049 1377.8319 1379.9047 1381.1198 1391.8426 1393.5710 1405.9553 1414.8434 1448.7068 1449.0566 1451.0816 1453.4139 1454.2080 1467.1601 1467.8966 1472.9480 1474.1547 1475.9522 1590.5687 1609.8087 1623.2794 2992.0873 2996.1745 3000.3639 3000.4234 3001.6072 3003.1482 3004.1515 3036.9304 3042.1692 3064.0150 3098.7842 3099.5412 3099.9134 3106.7783 3107.7447 3109.1569 3114.6527 3122.1708 3124.0183 3163.7300 3178.1952 3188.0224 3196.0962 5.3269 7.3416 5.3801 3.8391 4.7605 4.7398 6.5149 6.0820 3.9263 8.1925 7.0677 5.3697 3.5644 1.1252 1.0485 3.1178 4.0388 1.9526 1.4231 1.4136 4.4971 3.5851 7.4780 6.0581 3.7390 3.5798 2.9392 3.8516 4.5981 4.0450 3.5595 3.8183 2.8849 3.5623 3.5384 4.1471 4.7594 3.8146 5.6330 6.1175 6.1370 5.5850 7.1089 5.5127 4.8160 6.2182 6.7279 4.3217 5.5696 5.0456 6.0971 5.0655 5.6956 5.7707 5.1384 5.5126 5.3717 6.7811 3.8291 3.0291 1.2490 1.6689 2.8056 1.7813 1.4601 2.6529 4.2939 2.5942 4.0116 5.7625 1.3351 1.8529 2.1297 4.2994 1.3540 3.2138 1.3714 2.6803 5.1828 4.8764 2.3566 3.2425 1.3346 2.0663 2.2091 2.0082 1.9638 1.2402 2.4665 3.1397 3.5864 1.5720 1.3391 1.6776 3.4775 3.9119 1.7775 1.2899 1.3941 1.3197 1.2602 1.2535 1.3414 1.7495 1.4516 2.2343 2.6543 1.3874 1.2929 1.2968 1.2261 1.2230 8.2789 4.4960 1.0504 1.0511 1.0960 1.0508 1.0491 1.0624 1.0635 1.0813 1.0483 2.2860 8.7671 6.5020 9.6922 1.0828 1.0415 1.0359 1.0822 1.0732 1.0429 1.0360 1.0881 1.0582 1.0875 1.1001 1.1004 1.0999 1.0995 1.0998 1.1004 1.1008 1.1009 1.1075 1.0902 1.0892 1.0958 1.0972 0.0005 0.0011 0.0017 0.0036 0.0064 0.0082 0.0161 0.0177 0.0180 0.0440 0.0437 0.0622 0.0475 0.0169 0.0181 0.0663 0.0909 0.0483 0.0400 0.0430 0.1439 0.1309 0.3141 0.2893 0.1962 0.2079 0.1875 0.2569 0.3205 0.3379 0.3259 0.3519 0.2851 0.3943 0.4257 0.5123 0.6134 0.5090 0.7641 0.8820 0.9704 1.0340 1.6296 1.2805 1.1464 1.5578 1.8338 1.1937 1.5727 1.4845 1.8119 1.5780 1.9063 1.9419 1.7701 1.9835 2.0135 2.5698 1.5884 1.2866 0.5480 0.7752 1.3836 0.8923 0.7364 1.3561 2.2216 1.3568 2.1679 3.1940 0.7606 1.0584 1.2211 2.5396 0.8035 1.9187 0.8268 1.6414 3.3725 3.2997 1.6431 2.2697 0.9676 1.5494 1.6614 1.5416 1.5628 1.0110 2.1086 2.7257 3.1208 1.3879 1.1964 1.5312 3.1897 3.6189 1.6584 1.2235 1.3340 1.2790 1.2414 1.2577 1.3800 1.8484 1.5633 2.4580 2.9241 1.5519 1.4505 1.4575 1.3995 1.3994 9.6420 5.3027 1.2988 1.3004 1.3598 1.3078 1.3071 1.3474 1.3502 1.3822 1.3423 2.9341 13.0681 9.9277 15.0474 5.7113 5.5087 5.4944 5.7400 5.6967 5.5416 5.5088 5.9125 5.7704 6.0152 6.2242 6.2284 6.2276 6.2525 6.2584 6.2673 6.2917 6.3227 6.3684 6.4289 6.4824 6.5616 6.6036 0.1549 0.0649 0.1297 1.9472 0.0586 0.5541 0.2140 2.0817 2.4262 5.4758 1.3208 0.7414 0.3312 0.0606 0.0774 0.7089 0.9095 0.3662 1.8192 2.3863 11.0658 2.4146 1.0933 6.4681 3.9462 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