Gaussian 09 GINC-KIMIK2023 CBGUSER 000059425 EM64L-G09RevD.01 27-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 226.16599999999988 0 1 AuxInfo=1/0/N:18,17,15,14,11,12,13,8,9,10,5,6,7,16,4,3,2,1/E:(5,6,7)(8,9,10)(11,12,13)/CRV:14.3,17.1/rA:43OO1NCCCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;;s4s5;s4s6;s4s7;s5s6;s5s7;s6s7;s3;s14;s1s2s15;s1;s17;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s3;s14;s14;s15;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6056.inp" -scrdir="/scratch/" chk=000059425.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000059425 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 16 16 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 15 17 17 17 18 18 18 16 17 16 4 14 34 8 9 10 8 11 12 19 9 11 13 20 10 12 13 21 22 23 24 25 26 27 28 29 30 31 32 33 15 35 36 16 37 38 18 39 40 41 42 43 1.3663 1.4312 1.2233 1.4618 1.4547 1.0199 1.5445 1.5444 1.5455 1.5397 1.5382 1.5382 1.0959 1.5396 1.5382 1.5382 1.0959 1.5395 1.5382 1.5382 1.0956 1.0948 1.0978 1.0979 1.0944 1.0982 1.0981 1.0969 1.097 1.0969 1.097 1.0969 1.097 1.5259 1.0933 1.0926 1.5121 1.0966 1.0964 1.4902 1.0959 1.096 1.0938 1.0953 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 4 4 14 3 3 3 8 8 9 8 8 8 11 11 12 9 9 9 11 11 13 10 10 10 12 12 13 4 4 4 5 5 22 4 4 4 6 6 24 4 4 4 7 7 26 5 5 5 6 6 28 5 5 5 7 7 30 6 6 6 7 7 32 3 3 3 15 15 35 14 14 14 16 16 37 1 1 2 1 1 1 18 18 39 17 17 17 41 41 42 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 17 17 17 17 17 17 18 18 18 18 18 18 17 14 34 34 8 9 10 9 10 10 11 12 19 12 19 19 11 13 20 13 20 20 12 13 21 13 21 21 5 22 23 22 23 23 6 24 25 24 25 25 7 26 27 26 27 27 6 28 29 28 29 29 7 30 31 30 31 31 7 32 33 32 33 33 15 35 36 35 36 36 16 37 38 37 38 38 2 15 15 18 39 40 39 40 40 41 42 43 42 43 43 115.505 110.7625 109.793 109.6746 109.7176 110.4237 109.7224 108.9882 108.9773 108.9841 109.2142 109.2179 109.7744 109.2156 109.7371 109.6645 109.2116 109.223 109.7679 109.2191 109.7375 109.6647 109.2116 109.2112 109.7111 109.2195 109.7325 109.7377 110.0999 113.0274 110.6974 105.9878 109.6961 107.1694 110.0996 110.6469 113.1357 109.6682 106.0778 107.0502 110.0843 110.4448 110.5046 109.5418 109.4984 106.7032 110.0853 110.0172 109.9236 110.0195 109.9141 106.8277 110.0988 109.9591 109.9483 109.9671 109.9414 106.8733 110.0968 109.9601 109.9458 109.9681 109.9463 106.8709 110.3396 112.4833 113.0912 105.8506 106.219 108.4193 111.8531 110.0435 109.92 107.8204 108.1531 108.973 125.8865 108.8782 125.2353 109.5126 109.2323 109.2267 109.9203 109.9174 109.013 111.2341 110.8808 110.8809 108.5482 108.5451 106.5963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D149 17 17 16 16 16 14 14 14 34 34 34 4 4 4 34 34 34 3 3 3 9 9 9 10 10 10 3 3 3 8 8 8 10 10 10 3 3 3 8 8 8 9 9 9 11 11 11 12 12 12 19 19 19 8 8 8 12 12 12 19 19 19 8 8 8 11 11 11 19 19 19 11 11 11 13 13 13 20 20 20 9 9 9 13 13 13 20 20 20 9 9 9 11 11 11 20 20 20 12 12 12 13 13 13 21 21 21 10 10 10 13 13 13 21 21 21 10 10 10 12 12 12 21 21 21 3 3 3 35 35 35 36 36 36 14 14 37 37 38 38 1 1 1 39 39 39 40 40 40 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 17 17 17 4 4 4 4 4 4 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 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 18 18 18 18 18 18 18 18 18 2 15 18 39 40 8 9 10 8 9 10 15 35 36 15 35 36 5 22 23 5 22 23 5 22 23 6 24 25 6 24 25 6 24 25 7 26 27 7 26 27 7 26 27 4 22 23 4 22 23 4 22 23 6 28 29 6 28 29 6 28 29 7 30 31 7 30 31 7 30 31 4 24 25 4 24 25 4 24 25 5 28 29 5 28 29 5 28 29 7 32 33 7 32 33 7 32 33 4 26 27 4 26 27 4 26 27 5 30 31 5 30 31 5 30 31 6 32 33 6 32 33 6 32 33 16 37 38 16 37 38 16 37 38 1 2 1 2 1 2 41 42 43 41 42 43 41 42 43 -0.0028 -179.957 -179.999 -59.5703 59.5793 -59.5643 60.5868 -179.2643 179.1634 -60.6856 59.4633 -178.3921 63.6596 -59.5841 -57.0499 -174.9982 61.7581 -179.5672 62.1234 -58.1068 59.4118 -58.8975 -179.1277 -59.4127 -177.7221 62.0478 179.9933 58.6013 -61.5138 -59.4184 179.1895 59.0744 59.4019 -61.9901 177.8948 179.5691 58.4779 -59.3551 59.4174 -61.6737 -179.5067 -59.4097 179.4992 61.6661 -59.6852 62.8726 178.2592 59.6946 -177.7475 -62.3609 179.9614 -57.4808 57.9058 59.8237 -61.5862 -178.9586 -59.5576 179.0325 61.6602 -179.8 58.7901 -58.5823 -59.8303 61.4852 178.8931 59.5486 -179.1358 -61.7279 179.8356 -58.8489 58.559 59.6965 -178.3294 -63.0478 -59.689 62.2851 177.5667 -179.9551 -57.981 57.3005 -59.8288 61.5798 178.9478 59.5591 -179.0323 -61.6643 179.8042 -58.7872 58.5808 59.8328 -61.4834 -178.8876 -59.548 179.1358 61.7316 -179.8378 58.846 -58.5582 -59.691 61.9392 178.6326 59.688 -178.6818 -61.9884 -179.9984 -58.3682 58.3252 59.8407 -61.47 -178.8787 -59.5331 179.1562 61.7475 -179.865 58.8243 -58.5844 -59.8427 61.4686 178.8779 59.5313 -179.1574 -61.748 179.86 -58.8287 58.5806 178.8887 59.0671 -60.954 -59.159 -178.9806 60.9983 55.9703 -63.8513 176.1276 178.8772 -1.0774 -60.0051 120.0404 57.6918 -122.2627 -179.997 -59.1006 59.1104 59.9944 -179.1092 -60.8982 -59.997 60.8993 179.1103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 258 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 43 43 43 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= 12561 NPrTT= 62581 LenC2= 10867 LenP2D= 35098. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.15D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00289 0.00346 0.00414 0.00718 0.00902 0.00927 0.00948 0.00953 0.01081 0.01083 0.01111 0.02316 0.02463 0.02769 0.02782 0.03881 0.03899 0.04116 0.04139 0.04438 0.04555 0.04588 0.04620 0.04626 0.04638 0.04663 0.04701 0.04716 0.04834 0.05085 0.05120 0.05235 0.05325 0.05392 0.05503 0.05678 0.05855 0.05870 0.06011 0.06124 0.06349 0.06517 0.07201 0.07246 0.07711 0.07743 0.07752 0.07765 0.07827 0.07873 0.07936 0.08043 0.08736 0.08750 0.08832 0.08917 0.09097 0.09215 0.09560 0.10408 0.11166 0.12202 0.12539 0.13069 0.13575 0.14849 0.15127 0.15957 0.15993 0.16080 0.20401 0.21796 0.22325 0.22945 0.24442 0.24939 0.25005 0.25070 0.25273 0.25476 0.25609 0.26132 0.26237 0.26304 0.26969 0.28249 0.28545 0.28846 0.29562 0.30400 0.31123 0.32100 0.33561 0.33723 0.33889 0.33910 0.33938 0.33961 0.33979 0.34021 0.34023 0.34026 0.34031 0.34055 0.34087 0.34120 0.34144 0.34154 0.34215 0.34241 0.34285 0.34349 0.34351 0.34372 0.34555 0.34593 0.35037 0.39036 0.43420 0.44409 0.50959 0.89840 RFO step: Lambda=-4.63578615D-08. 1 2 3 0.00103097 0.00000204 0.00000000 0.00000075 0.00000030 0.00000030 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 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 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 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1.91283 1.90596 1.90817 1.91545 1.91539 1.92673 1.92858 1.89445 1.90714 1.93339 1.87293 1.92932 1.90585 1.92046 1.92041 1.91430 1.87265 1.93450 1.89738 1.90773 1.93239 1.91727 1.87334 1.91020 1.92159 1.92011 1.92129 1.92025 1.87014 1.90877 1.91926 1.92216 1.92089 1.92036 1.87223 1.91065 1.91919 1.92187 1.92137 1.92019 1.87032 1.91457 1.90504 1.99068 1.88928 1.90202 1.85921 1.95617 1.95553 1.88945 1.90543 1.89336 1.86039 2.14233 1.93909 2.20163 1.86436 1.88992 1.88982 1.96606 1.96589 1.88512 1.91626 1.93667 1.93620 1.89105 1.89111 1.89132 0.02803 -3.09674 -3.13240 -1.01061 1.02925 -1.18652 0.95050 3.04208 2.85106 -1.29511 0.79647 2.95398 0.88665 -1.19025 -1.09116 3.12469 1.04780 -3.07521 1.09628 -0.95305 1.02105 -1.09064 -3.13998 -1.03066 3.14083 1.09150 3.10942 0.99434 -1.05675 -1.02341 -3.13849 1.09361 1.02764 -1.08744 -3.13853 3.10959 0.98188 -1.05789 1.03355 -1.09417 -3.13393 -1.02314 3.13233 1.09256 -1.04543 1.07898 3.13881 1.05123 -3.10753 -1.04771 -3.13903 -1.01461 1.04522 1.05068 -1.06339 -3.12064 -1.04658 3.12253 1.06528 3.13892 1.02485 -1.03240 -1.04549 1.06571 3.12533 1.05216 -3.11983 -1.06020 -3.13320 -1.02200 1.03763 1.04328 -3.13348 -1.07738 -1.04989 1.05653 3.11263 3.13796 -1.03881 1.01730 -1.04804 1.06622 3.12337 1.04315 -3.12578 -1.06863 -3.14043 -1.02618 1.03098 1.04418 -1.06876 -3.12583 -1.04572 3.12453 1.06745 3.13756 1.02462 -1.03246 -1.04822 1.05887 3.12490 1.04165 -3.13444 -1.06841 3.14035 -1.03574 1.03028 1.03997 -1.07023 -3.12976 -1.05278 3.12021 1.06068 3.12874 1.01854 -1.04099 -1.03888 1.07274 3.13012 1.04966 -3.12190 -1.06452 -3.13182 -1.02020 1.03718 -3.01077 1.12329 -0.92324 -0.93371 -3.08283 1.15383 1.08168 -1.06744 -3.11397 -2.68046 0.47866 -0.50334 2.65578 1.51748 -1.60659 -3.13984 -1.04987 1.05358 1.07045 -3.12276 -1.01930 -1.06717 1.02281 3.12626 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000008 0.007584 0.001031 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.414451e-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 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 15 17 17 17 18 18 18 16 17 16 4 14 34 8 9 10 8 11 12 19 9 11 13 20 10 12 13 21 22 23 24 25 26 27 28 29 30 31 32 33 15 35 36 16 37 38 18 39 40 41 42 43 1.3984 1.4973 1.2539 1.4934 1.4793 1.032 1.5557 1.5639 1.5545 1.553 1.5534 1.5515 1.108 1.5537 1.5531 1.5519 1.1084 1.5524 1.5535 1.5538 1.1081 1.108 1.1072 1.1106 1.1083 1.1075 1.1115 1.1088 1.1087 1.1085 1.1086 1.109 1.1086 1.542 1.1029 1.116 1.5188 1.1051 1.108 1.5249 1.1051 1.1052 1.1054 1.1034 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 4 4 14 3 3 3 8 8 9 8 8 8 11 11 12 9 9 9 11 11 13 10 10 10 12 12 13 4 4 4 5 5 22 4 4 4 6 6 24 4 4 4 7 7 26 5 5 5 6 6 28 5 5 5 7 7 30 6 6 6 7 7 32 3 3 3 15 15 35 14 14 14 16 16 37 1 1 2 1 1 1 18 18 39 17 17 17 41 41 42 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 17 17 17 17 17 17 18 18 18 18 18 18 17 14 34 34 8 9 10 9 10 10 11 12 19 12 19 19 11 13 20 13 20 20 12 13 21 13 21 21 5 22 23 22 23 23 6 24 25 24 25 25 7 26 27 26 27 27 6 28 29 28 29 29 7 30 31 30 31 31 7 32 33 32 33 33 15 35 36 35 36 36 16 37 38 37 38 38 2 15 15 18 39 40 39 40 40 41 42 43 42 43 43 115.8784 117.9563 110.0302 110.9542 110.1821 113.7278 107.3528 108.7929 108.2857 108.3472 109.579 109.5463 109.0744 109.4865 109.5762 109.5644 109.2581 109.3789 109.4103 109.5648 109.6209 109.5934 109.2028 109.5966 109.204 109.3315 109.7471 109.7443 110.391 110.4983 108.5468 109.2703 110.7768 107.3104 110.5416 109.1962 110.0371 110.0312 109.6806 107.2947 110.8394 108.7114 109.3044 110.7187 109.8527 107.3327 109.4475 110.0985 110.0151 110.0822 110.0211 107.151 109.3631 109.9663 110.1299 110.059 110.0294 107.2716 109.473 109.9621 110.1132 110.0846 110.0186 107.1633 109.6869 109.1468 114.0605 108.2466 108.9786 106.5359 112.0635 112.0296 108.2492 109.1776 108.4921 106.619 122.7452 111.1067 126.1406 106.8211 108.2741 108.2812 112.6415 112.649 108.0091 109.7921 110.9704 110.9384 108.3486 108.3487 108.3604 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D148 17 17 16 16 16 14 14 14 34 34 34 4 4 4 34 34 34 3 3 3 9 9 9 10 10 10 3 3 3 8 8 8 10 10 10 3 3 3 8 8 8 9 9 9 11 11 11 12 12 12 19 19 19 8 8 8 12 12 12 19 19 19 8 8 8 11 11 11 19 19 19 11 11 11 13 13 13 20 20 20 9 9 9 13 13 13 20 20 20 9 9 9 11 11 11 20 20 20 12 12 12 13 13 13 21 21 21 10 10 10 13 13 13 21 21 21 10 10 10 12 12 12 21 21 21 3 3 3 35 35 35 36 36 36 14 14 37 37 38 38 1 1 1 39 39 39 40 40 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 16 16 17 17 17 4 4 4 4 4 4 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 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 18 18 18 18 18 18 18 18 2 15 18 39 40 8 9 10 8 9 10 15 35 36 15 35 36 5 22 23 5 22 23 5 22 23 6 24 25 6 24 25 6 24 25 7 26 27 7 26 27 7 26 27 4 22 23 4 22 23 4 22 23 6 28 29 6 28 29 6 28 29 7 30 31 7 30 31 7 30 31 4 24 25 4 24 25 4 24 25 5 28 29 5 28 29 5 28 29 7 32 33 7 32 33 7 32 33 4 26 27 4 26 27 4 26 27 5 30 31 5 30 31 5 30 31 6 32 33 6 32 33 6 32 33 16 37 38 16 37 38 16 37 38 1 2 1 2 1 2 41 42 43 41 42 43 41 42 1.5928 -177.4668 -179.6848 -58.1267 58.7442 -67.9593 54.4851 174.3254 163.401 -74.1546 45.6858 169.2771 50.8368 -68.1737 -62.5185 179.0412 60.0306 -176.1896 62.8227 -54.5962 58.5048 -62.483 -179.9019 -59.0521 179.9601 62.5412 178.1535 56.9696 -60.5496 -58.64 -179.8239 62.6569 58.8778 -62.3061 -179.8253 178.1654 56.2547 -60.6125 59.2227 -62.6879 -179.5552 -58.6194 179.4699 62.6027 -59.9006 61.8161 179.8359 60.2306 -178.0527 -60.0329 -179.8521 -58.1353 59.8844 60.2005 -60.9279 -178.7995 -59.9671 178.9045 61.0329 179.8447 58.7163 -59.1553 -59.9017 61.0608 179.0695 60.2859 -178.7516 -60.7429 -179.5187 -58.5561 59.4525 59.7742 -179.5384 -61.7336 -60.1541 60.5333 178.3381 179.79 -59.5226 58.2822 -60.0468 61.0915 178.9568 59.7671 -179.0946 -61.2293 -179.9331 -58.7948 59.0705 59.8286 -61.2328 -179.0961 -59.9113 179.0273 61.164 179.7722 58.7108 -59.1526 -60.0615 60.667 179.0402 59.68 -179.5916 -61.2184 179.927 -59.3445 59.0287 59.5854 -61.3207 -179.3247 -60.3195 178.7744 60.7704 179.2622 58.356 -59.648 -59.5238 61.4635 179.3437 60.1388 -178.874 -60.9937 -179.441 -58.4538 59.4264 -172.5208 64.3606 -52.9164 -53.5245 -176.643 66.0799 61.9617 -61.1569 -178.4339 -153.4513 27.5281 -28.7378 152.2416 87.0867 -91.9339 -179.9321 -60.182 60.3379 61.3149 -178.935 -58.4151 -61.1662 58.584 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 226.16599999999988 AuxInfo=1/0/N:18,17,15,14,11,12,13,8,9,10,5,6,7,16,4,3,2,1/E:(5,6,7)(8,9,10)(11,12,13)/CRV:14.3,17.1/rA:43OO1NCCCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;;s4s5;s4s6;s4s7;s5s6;s5s7;s6s7;s3;s14;s1s2s15;s1;s17;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s3;s14;s14;s15;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.307125 0.000000 4.789990 4.256757 0.000000 6.058811 5.096580 1.461805 0.000000 7.861754 6.412231 3.814669 2.527898 0.000000 7.857739 6.405666 3.821429 2.527788 2.521388 0.000000 8.563936 7.584908 3.815160 2.528424 2.521595 2.521504 0.000000 6.405424 5.153064 2.458791 1.544458 1.539652 2.951352 2.951765 0.000000 6.400517 5.144873 2.469333 1.544383 2.951342 1.539599 2.951779 2.514489 0.000000 7.248220 6.552038 2.459724 1.545498 2.951708 2.951627 1.539547 2.515226 2.515270 0.000000 8.114128 6.440108 4.290394 2.953943 1.538199 1.538244 2.947945 2.509063 2.509015 3.550242 0.000000 8.795859 7.607842 4.284469 2.954121 1.538204 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10.880388 11.434525 11.391439 6.128172 4.818475 3.726128 1.524928 0.000000 8.641433 7.047196 4.674207 3.509227 1.108011 3.500667 3.498605 2.182719 3.971140 3.961386 2.189559 2.187719 3.976540 5.220744 6.488179 7.296066 9.659132 11.008308 0.000000 8.682852 7.440455 4.734771 3.521993 3.501465 1.108427 3.500988 3.980335 2.188007 3.974074 2.190201 3.976420 2.188730 5.175505 6.681749 7.510586 9.740592 10.940274 4.348919 0.000000 9.475439 8.808566 4.635039 3.513696 3.499670 3.501446 1.108058 3.970159 3.969773 2.183851 3.980752 2.191890 2.192096 5.986687 7.085967 8.446414 10.853217 11.853397 4.348181 4.349882 0.000000 6.194887 4.598423 2.785539 2.203400 2.185223 3.378324 3.983053 1.107958 2.799890 3.497276 2.782066 3.497249 4.341627 2.854111 4.134488 4.832193 7.198148 8.553962 2.497199 4.198643 5.025340 0.000000 6.636871 5.493471 2.689492 2.177623 2.204056 3.984073 3.358248 1.107248 3.495484 2.755110 3.510992 2.787995 4.331266 3.424164 4.381784 5.414554 7.809832 9.022225 2.531167 5.030004 4.172212 1.784272 0.000000 6.692871 5.988986 2.794031 2.195714 3.979332 2.197618 3.357913 3.502033 1.110563 2.772541 3.504689 4.330123 2.779735 3.355169 4.665069 5.701197 7.912041 8.941836 5.024274 2.525190 4.172301 3.811869 4.341413 0.000000 6.217752 4.943786 2.833392 2.204938 3.371593 2.191413 3.982779 2.796679 1.108306 3.500397 2.781999 4.339041 3.499890 2.789237 4.302339 5.012838 7.252505 8.490708 4.189481 2.510666 5.025563 2.603063 3.801121 1.787042 0.000000 7.269889 6.813529 2.649104 2.178854 3.353452 3.980186 2.202882 2.758645 3.491012 1.107456 4.326859 2.786391 3.510792 4.088228 4.891507 6.313315 8.675031 9.626140 4.169182 5.026253 2.528315 3.772407 2.528676 3.776963 4.347765 0.000000 7.296962 6.992178 2.696097 2.189540 3.974447 3.365430 2.194774 3.491331 2.774704 1.111456 4.330740 3.502784 2.787314 4.071327 5.003239 6.423443 8.720239 9.601132 5.018301 4.185385 2.515095 4.355398 3.764878 2.554493 3.786271 1.787513 0.000000 8.171615 6.443444 4.563494 3.382811 2.196890 2.196435 3.984261 2.787647 2.782736 4.327006 1.108815 3.504461 3.505392 4.714511 6.216055 6.820285 9.080882 10.462330 2.522173 2.523065 5.033098 2.571691 3.804074 3.797825 2.570757 5.046733 5.053127 0.000000 9.625012 8.059121 5.443283 4.008103 2.195746 2.195578 3.371568 3.506143 3.502994 4.332006 1.108719 2.784472 2.787704 5.988034 7.487031 8.301795 10.649292 11.979823 2.523679 2.523859 4.198440 3.788544 4.366523 4.360002 3.790820 5.057093 5.059715 1.784316 0.000000 9.029311 8.002942 4.476479 3.386960 2.193283 3.984280 2.196255 2.784301 4.335848 2.782601 3.503518 1.108525 3.504245 5.610649 6.667738 7.858378 10.285427 11.434337 2.517037 5.030447 2.521855 3.785565 2.577090 5.055324 5.067142 2.577660 3.795144 4.357855 3.793427 0.000000 10.066512 8.846063 5.398661 4.008081 2.195476 3.364344 2.195965 3.505314 4.332397 3.501421 2.783263 1.108647 2.780965 6.426805 7.712080 8.826519 11.276953 12.492461 2.525380 4.185385 2.529774 4.349692 3.802309 5.053514 5.059979 3.800588 4.357714 3.794382 2.571912 1.785410 0.000000 9.059052 8.343937 4.530046 3.392053 3.983036 2.193913 2.197182 4.337994 2.783403 2.792243 3.504857 3.504838 1.108999 5.559247 6.846774 8.049088 10.352583 11.358524 5.029894 2.519197 2.523319 5.070063 5.052983 2.567053 3.788361 3.806375 2.580760 4.358548 3.797672 4.360109 3.792335 0.000000 10.084140 9.032342 5.426265 4.012262 3.368531 2.195531 2.196009 4.338579 3.504102 3.505956 2.788165 2.782710 1.108566 6.402504 7.805613 8.929310 11.315285 12.453575 4.191333 2.524139 2.528346 5.064317 5.059520 3.792356 4.354492 4.365860 3.798092 3.798954 2.579554 3.792584 2.567994 1.784483 0.000000 4.957088 4.873002 1.031960 2.085874 4.609423 4.262389 4.031578 3.386301 2.891879 2.543600 5.017797 4.829258 4.494131 2.084490 2.711411 4.152042 6.391513 7.263678 5.506408 5.004769 4.660187 3.774237 3.558014 2.721943 3.318211 2.766469 2.342316 5.293656 6.030890 4.985078 5.870785 4.412068 5.594988 0.000000 4.073690 2.651443 2.115386 2.747176 4.175297 4.559441 5.244777 2.750626 3.300260 4.190394 4.543646 5.237597 5.545321 1.102882 2.158469 2.714075 5.112740 6.438888 4.625955 5.212262 6.217442 2.142053 3.041146 3.872847 2.821960 4.390915 4.660849 4.217479 5.636161 5.427804 6.217511 5.928936 6.483940 2.984378 0.000000 3.877931 3.064285 2.186305 2.952789 4.975736 4.400072 5.413864 3.721572 2.902080 4.282854 4.932432 5.860357 5.376690 1.116013 2.177723 2.797531 4.993511 6.150386 5.689799 4.809655 6.336572 3.360738 4.254161 2.978298 2.383264 4.755089 4.345158 4.667383 6.018117 6.246168 6.809117 5.445158 6.393648 2.508268 1.778330 0.000000 2.468508 3.294999 2.789402 4.246915 6.558663 6.390993 6.552265 5.081810 4.860357 5.070886 6.954717 7.110084 6.950990 2.208453 1.105102 2.151892 3.950360 4.681469 7.241456 6.980666 7.227583 4.971042 5.088169 4.713262 4.730015 5.077572 4.929474 6.884638 8.050024 7.153882 8.185652 6.878279 8.046639 2.601061 3.096315 2.549480 0.000000 2.881245 3.002012 2.641747 4.010876 5.886483 6.414705 6.303699 4.336143 5.027007 4.882715 6.603440 6.503278 6.980384 2.162242 1.107966 2.145164 4.220137 5.171154 6.360592 7.184254 7.009327 4.181797 4.041494 5.243382 4.904527 4.625206 5.101246 6.522261 7.685103 6.348061 7.598180 7.165501 8.016275 2.971156 2.510469 3.084161 1.774605 0.000000 2.121509 2.671625 6.388711 7.551647 9.277273 9.135238 10.101145 7.877317 7.706892 8.826294 9.382033 10.331571 10.200715 5.017102 4.120302 2.704233 1.105069 2.200914 9.662748 9.429376 10.986103 7.181745 8.024529 7.743697 6.982609 8.960731 8.866717 8.815036 10.447824 10.483381 11.320385 10.258956 11.201121 6.589070 5.128196 4.833027 4.314732 4.750906 0.000000 2.121707 2.699612 6.482426 7.706748 9.269761 9.594088 10.227894 7.806706 8.186782 8.916653 9.649595 10.287284 10.576666 5.221461 4.095877 2.708885 1.105214 2.201119 9.524917 10.062004 11.077215 7.134728 7.717948 8.372213 7.552611 8.842359 9.091660 9.130736 10.721249 10.258616 11.307620 10.751290 11.576345 6.796962 5.168787 5.414248 4.481691 4.308712 1.788259 0.000000 3.399748 4.877615 8.250988 9.581744 11.439991 11.414213 12.084732 9.956421 9.924616 10.686153 11.704948 12.366922 12.339055 7.053045 5.805454 4.587510 2.165397 1.105424 11.819083 11.777660 12.869384 9.362612 9.919423 9.872478 9.320808 10.653781 10.642425 11.216395 12.793425 12.378466 13.410571 12.328908 13.385742 8.303210 7.272355 7.029855 5.741686 6.155318 2.551009 2.550251 0.000000 2.680376 4.669167 7.330189 8.756828 10.721182 10.844180 11.161224 9.184132 9.325324 9.690590 11.167193 11.482840 11.593268 6.342823 4.899789 4.007127 2.178840 1.103428 11.137271 11.340847 11.851798 8.747163 9.003883 9.257104 8.891648 9.521397 9.625582 10.825949 12.272896 11.380660 12.565054 11.570079 12.668171 7.308089 6.675430 6.534273 4.723005 5.033990 3.115011 2.550963 1.790940 0.000000 2.681207 4.652846 7.248615 8.621593 10.728322 10.440923 11.046312 9.244977 8.907586 9.608800 10.937187 11.523495 11.252180 6.176463 4.921400 4.004522 2.178451 1.103445 11.255906 10.783807 11.767993 8.786007 9.268991 8.693522 8.413142 9.632926 9.414823 10.561140 12.035102 11.584810 12.577426 11.115012 12.326999 7.116564 6.644525 6.061884 4.566480 5.418747 2.549261 3.114949 1.790956 1.789468 0.000000 1.2820074 0.1405172 0.1379894 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= 222 223 223 223 223 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 12561 NPrTT= 62581 LenC2= 10747 LenP2D= 34521. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.31D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 221 222 222 222 222 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -790.282141033601 -790.441661730645 -0.159520697044 -790.618236068303 -0.176574337659 -789.417105809165 1.201130259138 -790.596478665052 -1.179372855886 -790.740545948097 -0.144067283045 -790.740885552334 -0.000339604237 -790.741270795252 -0.000385242917 -790.741297716366 -0.000026921115 -790.742026022805 -0.000728306439 -790.742027486424 -0.000001463618 -790.742027152289 0.000000334135 -790.742027879245 -0.000000726957 -790.742027979505 -0.000000100260 -790.742027980929 -0.000000001423 -790.742027981210 -0.000000000281 -790.742027981211 -0.000000000001 -790.742027981229 -0.000000000018 -790.742027981 18 7.878532741114e+02 -4.641464684987e+03 1.663280152466e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206071. IVT= 180096 IEndB= 180096 NGot= 939524096 MDV= 586481106 LenX= 586481106 LenY= 586427765 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.83585247e-01 2.70999811e-01 3.50096409e-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 8 8 7 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 0.000293631 0.019402941 0.000108114 0.002250316 -0.044411956 -0.000509633 0.005112245 0.002506124 -0.014231509 -0.006769473 -0.001934675 -0.000925043 -0.003039747 0.005153255 0.003613363 -0.003721958 0.003954508 -0.000737407 0.001982169 -0.002319857 0.000990422 -0.009550876 -0.004844770 -0.004175184 -0.014878168 -0.009435020 0.003470945 -0.002029001 -0.001718135 -0.002608999 -0.000550052 -0.002928545 0.000070384 -0.002833742 -0.000109965 -0.002118027 -0.003239342 -0.000352006 0.001709848 0.027970651 0.005774828 -0.000568757 -0.001614487 -0.001980240 -0.001422206 -0.023135797 0.038397207 0.000753939 0.017152545 -0.023007814 -0.000117038 0.009534335 0.017361291 -0.000006500 -0.000112749 -0.003966733 -0.006254069 -0.000821884 -0.004566064 0.006272522 -0.005016173 0.005784844 0.000017082 0.007570871 -0.002533016 0.002198542 0.002543578 0.005820237 -0.003167465 0.001523273 0.006250769 0.005376323 0.008228131 -0.002586920 -0.002353914 0.004028335 0.002125970 -0.005184005 0.002693927 0.003571952 0.007065023 0.005438320 -0.005740656 -0.000099174 -0.006852054 -0.003160007 0.000074954 0.000802929 0.004417131 -0.006310927 -0.007252448 -0.002907428 -0.000016261 0.000725601 0.004382468 0.006545153 -0.007216919 -0.002961873 0.000200666 0.001024532 0.008951085 0.007463195 -0.005831065 -0.002500941 -0.003017485 -0.001266778 -0.011561359 0.006179408 0.002604770 0.007789855 0.003227879 0.000877985 0.007191158 -0.001611935 -0.002289559 -0.007335762 0.003410705 -0.002283158 -0.007251179 -0.003412130 0.004733418 -0.004372593 -0.000011907 0.001602563 0.002803048 -0.005786103 0.001611302 0.002848843 0.005897214 0.044411956 0.008339539 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -790.761296306962 -790.761302547672 -0.000006240709 -790.761302551306 -0.000000003634 -790.761302554962 -0.000000003656 -790.761302557221 -0.000000002259 -790.761302557747 -0.000000000526 -790.761302557769 -0.000000000022 -790.761302558 7 7.866683142116e+02 -4.585568254918e+03 1.636158198435e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206071. IVT= 180096 IEndB= 180096 NGot= 939524096 MDV= 586481106 LenX= 586481106 LenY= 586427765 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -18.800275 -18.755070 -13.971500 -10.023170 -9.953824 -9.924293 -9.914796 -9.906712 -9.894943 -9.892724 -9.892040 -9.890647 -9.881639 -9.881467 -9.880433 -9.880205 -9.879328 -9.876830 -1.000829 -0.923313 -0.821111 -0.770821 -0.715286 -0.692005 -0.685734 -0.685321 -0.657512 -0.596694 -0.591792 -0.585578 -0.551445 -0.517846 -0.515284 -0.503242 -0.498196 -0.459931 -0.440485 -0.438916 -0.423390 -0.408019 -0.395997 -0.393818 -0.392078 -0.390680 -0.383952 -0.369754 -0.358206 -0.354720 -0.351233 -0.349467 -0.346462 -0.336563 -0.336168 -0.334746 -0.323927 -0.308361 -0.302070 -0.296007 -0.281852 -0.279637 -0.276664 -0.274578 -0.273472 -0.252437 -0.250199 -0.236270 -0.234003 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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 -18.80027 -18.75507 -13.97150 -10.02317 -9.95382 -9.92429 -9.91480 -9.90671 -9.89494 -9.89272 -9.89204 -9.89065 -9.88164 -9.88147 -9.88043 -9.88020 -9.87933 -9.87683 -1.00083 -0.92331 -0.82111 -0.77082 -0.71529 -0.69201 -0.68573 -0.68532 -0.65751 -0.59669 -0.59179 -0.58558 -0.55144 -0.51785 -0.51528 -0.50324 -0.49820 -0.45993 -0.44049 -0.43892 -0.42339 -0.40802 -0.39600 -0.39382 -0.39208 -0.39068 -0.38395 -0.36975 -0.35821 -0.35472 -0.35123 -0.34947 -0.34646 -0.33656 -0.33617 -0.33475 -0.32393 -0.30836 -0.30207 -0.29601 -0.28185 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 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 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 N 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|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 1.13244 0.85923 0.95417 0.89708 0.97713 1.18446 1.24573 0.15425 0.39976 0.46320 1.13253 0.85917 0.97621 0.85539 1.30699 1.05109 1.01875 0.45532 0.21934 0.37431 1.15936 0.83087 0.82378 0.84966 0.89808 0.96276 1.17904 0.08703 0.17755 0.38643 1.17443 0.81398 0.72787 0.49123 0.79101 0.86747 0.87349 -0.09268 -0.03859 0.02332 1.17433 0.81413 0.71910 0.59172 0.85144 0.86908 0.88900 0.02252 0.05514 0.10189 1.17434 0.81412 0.71940 0.59248 0.85035 0.86889 0.88943 0.02397 0.05415 0.10439 1.17434 0.81414 0.71961 0.58892 0.86860 0.88649 0.85388 0.07264 0.09143 0.01432 1.17429 0.81412 0.72076 0.65308 0.87409 0.90481 0.88139 0.11826 0.20135 0.17216 1.17431 0.81412 0.71937 0.66040 0.87521 0.90038 0.88046 0.12264 0.19446 0.15520 1.17430 0.81410 0.71996 0.66535 0.86455 0.87394 0.91944 0.10364 0.16531 0.24559 1.17430 0.81419 0.72056 0.64993 0.91397 0.88395 0.85614 0.21413 0.16851 0.05649 1.17430 0.81419 0.72102 0.64912 0.89594 0.87514 0.88338 0.17735 0.10803 0.15173 1.17430 0.81419 0.72086 0.65029 0.89622 0.87486 0.88307 0.17832 0.10766 0.15061 1.17429 0.81428 0.72821 0.64258 0.81305 0.87874 0.94573 0.03888 0.11559 0.23119 1.17424 0.81413 0.72569 0.65322 0.85927 0.89303 0.93738 0.08900 0.15964 0.21732 1.17468 0.81395 0.80765 0.25661 0.84409 0.86253 0.71533 0.03773 0.06490 0.17057 1.17444 0.81423 0.75034 0.60012 0.73144 0.86924 0.97357 0.02858 0.09822 0.18844 1.17422 0.81437 0.72616 0.68161 0.88500 0.90437 0.93084 0.15271 0.17864 0.22496 0.51884 0.28646 0.51866 0.28919 0.51897 0.28685 0.51624 0.28503 0.51309 0.27105 0.51424 0.30128 0.51599 0.27180 0.51292 0.26496 0.51446 0.30425 0.51481 0.29108 0.51487 0.29052 0.51489 0.29040 0.51501 0.29166 0.51505 0.29569 0.51490 0.28958 0.50726 0.26453 0.51507 0.24654 0.51444 0.29070 0.50871 0.26123 0.50265 0.23979 0.51300 0.25904 0.51303 0.25982 0.50731 0.28180 0.50876 0.26101 0.50882 0.26204 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 O O N 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 -0.267450 -0.249101 -0.354580 0.368468 -0.088374 -0.091526 -0.084362 -0.514324 -0.496555 -0.546171 -0.452195 -0.450216 -0.450386 -0.382548 -0.522905 0.251960 -0.228611 -0.672859 0.194706 0.192157 0.194184 0.198726 0.215862 0.184478 0.212208 0.222122 0.181285 0.194114 0.194608 0.194711 0.193338 0.189258 0.195522 0.228209 0.238386 0.194861 0.230059 0.257559 0.227967 0.227151 0.210889 0.230229 0.229145 0.00000 1.65206714e-01 4.46127906e-01 4.76109086e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4199 1.1339 1.2101 1.7107 -93.1258 -113.9838 -109.2218 2.6966 1.6036 0.0795 12.3180 -8.5400 -3.7780 2.6966 1.6036 0.0795 140.2850 10.7445 5.3076 -16.1924 -3.2514 3.4026 3.5789 3.8606 8.3275 -6.5438 -8017.1679 -768.6863 -609.9441 -138.8351 41.6728 -47.8640 -14.9229 40.8946 -15.3528 -1722.8294 -1634.5785 -223.2651 -30.5695 25.2769 -18.6385 0 -790.7613026 8.816E-9 2.08E-5 9.1581148,-6.3492677,-2.808847,2.004829,1.1922139,0.0591028 C01 [X(C15H25N1O2)] 0.1652067 0.4461279 0.4761091 @ 0.000049192 0.000006590 -0.000022755 0.000011356 -0.000002039 -0.000013968 -0.000006422 -0.000012849 0.000043838 0.000036013 0.000012145 -0.000029750 0.000010411 -0.000009829 -0.000008487 0.000021996 -0.000000289 -0.000004497 0.000002754 -0.000011668 0.000006512 -0.000015483 -0.000026479 -0.000005687 -0.000003461 -0.000003022 0.000017212 -0.000012115 0.000001647 0.000006497 0.000001431 -0.000016027 0.000004715 -0.000006037 -0.000018982 -0.000005222 -0.000004797 -0.000011961 -0.000005554 0.000000503 0.000063485 -0.000047523 -0.000016351 -0.000109129 0.000037150 -0.000054440 0.000042396 0.000047343 -0.000058815 0.000024220 -0.000001481 0.000034725 0.000051422 0.000019793 0.000002150 -0.000008967 0.000000001 0.000002431 -0.000007696 -0.000001885 -0.000004101 -0.000019412 0.000003387 -0.000004768 -0.000000575 -0.000004376 -0.000001887 -0.000003643 0.000002197 0.000001707 -0.000005681 -0.000001102 0.000009746 0.000002774 -0.000005965 -0.000004001 -0.000012152 0.000004262 -0.000005937 -0.000008306 0.000000143 0.000006180 -0.000003694 0.000000965 0.000010033 -0.000012125 -0.000003299 -0.000002941 -0.000011834 0.000004584 0.000002848 -0.000014228 0.000001228 -0.000002765 -0.000016978 0.000000140 -0.000001358 -0.000014488 0.000001468 -0.000007241 -0.000018049 -0.000004061 0.000006714 -0.000002257 0.000018431 -0.000004865 0.000006673 0.000001463 0.000013369 0.000028032 -0.000018085 -0.000001476 0.000045936 -0.000013814 -0.000000494 0.000016942 -0.000010347 0.000018457 0.000025092 -0.000000638 -0.000004524 0.000029165 -0.000004286 -0.000012577 0.000012169 -0.000003328 -0.000005160 0.000013669 -0.000005219 226.16599999999988 AuxInfo=1/0/N:18,17,15,14,11,12,13,8,9,10,5,6,7,16,4,3,2,1/E:(5,6,7)(8,9,10)(11,12,13)/CRV:14.3,17.1/rA:43OO1NCCCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;;s4s5;s4s6;s4s7;s5s6;s5s7;s6s7;s3;s14;s1s2s15;s1;s17;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s3;s14;s14;s15;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000059425 EM64L-G09RevD.01 27-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C15H25NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.16599999999988 0 1 AuxInfo=1/0/N:18,17,15,14,11,12,13,8,9,10,5,6,7,16,4,3,2,1/E:(5,6,7)(8,9,10)(11,12,13)/CRV:14.3,17.1/rA:43OO1NCCCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;;s4s5;s4s6;s4s7;s5s6;s5s7;s6s7;s3;s14;s1s2s15;s1;s17;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s3;s14;s14;s15;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7266.inp" -scrdir="/scratch/" chk=000059425-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 000059425 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 16 16 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000972 0.000166 0.082198 0.026397 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.821555e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1371.9803775186 230 532 230 69 69 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 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.16599999999988 AuxInfo=1/0/N:18,17,15,14,11,12,13,8,9,10,5,6,7,16,4,3,2,1/E:(5,6,7)(8,9,10)(11,12,13)/CRV:14.3,17.1/rA:43OO1NCCCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;;s4s5;s4s6;s4s7;s5s6;s5s7;s6s7;s3;s14;s1s2s15;s1;s17;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s3;s14;s14;s15;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.329157 0.000000 4.856489 4.340086 0.000000 6.212861 5.323320 1.493391 0.000000 8.171881 6.748810 3.870213 2.552596 0.000000 8.196643 6.989680 3.912308 2.562219 2.536105 0.000000 8.696305 7.864515 3.844996 2.557960 2.533525 2.535776 0.000000 6.663068 5.361357 2.500705 1.555707 1.553027 2.978070 2.970995 0.000000 6.690739 5.658430 2.560361 1.563870 2.970243 1.553733 2.969886 2.536423 0.000000 7.291834 6.703398 2.455890 1.554482 2.961019 2.970897 1.552357 2.520745 2.528348 0.000000 8.519670 6.996001 4.384775 2.994893 1.553408 1.553129 2.974196 2.538079 2.533403 3.578250 0.000000 9.008600 7.876865 4.331369 2.996784 1.551486 2.972874 1.553509 2.535998 3.583895 2.531721 2.535375 0.000000 9.026848 8.080884 4.364351 3.000774 2.972363 1.551860 1.553785 3.587286 2.534262 2.538115 2.536676 2.534905 0.000000 3.721283 2.924494 1.479289 2.547510 4.574721 4.543805 5.094242 3.134573 3.084542 3.846103 4.879960 5.402726 5.372596 0.000000 2.406645 2.474964 2.470395 3.859422 5.920103 6.043620 6.309218 4.398145 4.559690 4.904232 6.381175 6.640405 6.746337 1.541976 0.000000 1.398426 1.253944 3.824283 5.060650 6.861244 6.994070 7.593610 5.374386 5.539874 6.276023 7.201902 7.792502 7.905767 2.538461 1.518778 0.000000 1.497315 2.746035 6.218228 7.495900 9.282918 9.331561 10.024518 7.809661 7.864920 8.672298 9.560843 10.245420 10.285608 4.956736 3.793466 2.454660 0.000000 2.426698 4.236490 7.258384 8.627199 10.577858 10.535813 11.099697 9.074731 9.023437 9.673640 10.880389 11.434525 11.391440 6.128172 4.818475 3.726128 1.524928 0.000000 8.641433 7.047196 4.674207 3.509226 1.108011 3.500667 3.498605 2.182718 3.971141 3.961386 2.189558 2.187719 3.976540 5.220743 6.488180 7.296066 9.659132 11.008308 0.000000 8.682853 7.440455 4.734771 3.521993 3.501466 1.108427 3.500988 3.980336 2.188007 3.974074 2.190202 3.976421 2.188731 5.175506 6.681750 7.510586 9.740592 10.940275 4.348920 0.000000 9.475439 8.808567 4.635039 3.513696 3.499670 3.501446 1.108059 3.970160 3.969774 2.183851 3.980752 2.191890 2.192097 5.986688 7.085967 8.446415 10.853217 11.853397 4.348182 4.349883 0.000000 6.194887 4.598423 2.785539 2.203400 2.185224 3.378324 3.983053 1.107958 2.799890 3.497276 2.782066 3.497249 4.341627 2.854110 4.134488 4.832193 7.198147 8.553962 2.497199 4.198643 5.025340 0.000000 6.636871 5.493472 2.689493 2.177624 2.204056 3.984073 3.358248 1.107248 3.495484 2.755110 3.510992 2.787995 4.331266 3.424164 4.381785 5.414554 7.809832 9.022226 2.531166 5.030004 4.172212 1.784272 0.000000 6.692872 5.988987 2.794031 2.195714 3.979333 2.197618 3.357912 3.502033 1.110563 2.772541 3.504690 4.330124 2.779735 3.355169 4.665069 5.701197 7.912041 8.941837 5.024274 2.525190 4.172302 3.811869 4.341414 0.000000 6.217752 4.943786 2.833392 2.204937 3.371594 2.191413 3.982779 2.796679 1.108307 3.500397 2.782000 4.339042 3.499890 2.789237 4.302340 5.012838 7.252504 8.490708 4.189481 2.510666 5.025564 2.603063 3.801121 1.787043 0.000000 7.269889 6.813530 2.649104 2.178855 3.353452 3.980187 2.202882 2.758645 3.491013 1.107457 4.326860 2.786391 3.510793 4.088228 4.891507 6.313315 8.675030 9.626140 4.169182 5.026254 2.528315 3.772407 2.528676 3.776964 4.347766 0.000000 7.296962 6.992179 2.696097 2.189540 3.974446 3.365430 2.194774 3.491330 2.774704 1.111456 4.330740 3.502784 2.787314 4.071327 5.003239 6.423443 8.720239 9.601132 5.018300 4.185385 2.515095 4.355397 3.764877 2.554492 3.786271 1.787514 0.000000 8.171615 6.443444 4.563494 3.382810 2.196891 2.196435 3.984261 2.787647 2.782737 4.327005 1.108815 3.504461 3.505392 4.714511 6.216055 6.820285 9.080881 10.462330 2.522172 2.523066 5.033099 2.571691 3.804074 3.797825 2.570757 5.046734 5.053127 0.000000 9.625012 8.059121 5.443283 4.008102 2.195747 2.195578 3.371569 3.506144 3.502995 4.332005 1.108718 2.784473 2.787704 5.988034 7.487032 8.301795 10.649292 11.979823 2.523679 2.523859 4.198440 3.788544 4.366523 4.360002 3.790820 5.057094 5.059714 1.784316 0.000000 9.029311 8.002943 4.476479 3.386960 2.193282 3.984280 2.196255 2.784302 4.335848 2.782601 3.503518 1.108525 3.504244 5.610650 6.667739 7.858378 10.285427 11.434337 2.517038 5.030448 2.521854 3.785566 2.577091 5.055324 5.067142 2.577659 3.795144 4.357856 3.793428 0.000000 10.066512 8.846063 5.398662 4.008081 2.195476 3.364344 2.195966 3.505315 4.332398 3.501421 2.783263 1.108647 2.780965 6.426806 7.712081 8.826519 11.276953 12.492462 2.525381 4.185386 2.529775 4.349692 3.802309 5.053514 5.059980 3.800589 4.357714 3.794382 2.571912 1.785410 0.000000 9.059053 8.343938 4.530046 3.392053 3.983036 2.193913 2.197181 4.337994 2.783403 2.792243 3.504858 3.504839 1.109000 5.559247 6.846774 8.049088 10.352582 11.358525 5.029894 2.519198 2.523319 5.070063 5.052984 2.567053 3.788362 3.806376 2.580760 4.358549 3.797673 4.360108 3.792335 0.000000 10.084139 9.032342 5.426265 4.012261 3.368531 2.195531 2.196009 4.338579 3.504102 3.505956 2.788165 2.782710 1.108565 6.402504 7.805613 8.929310 11.315284 12.453575 4.191333 2.524139 2.528347 5.064316 5.059520 3.792355 4.354492 4.365860 3.798092 3.798954 2.579554 3.792584 2.567994 1.784483 0.000000 4.957089 4.873002 1.031960 2.085875 4.609424 4.262389 4.031578 3.386301 2.891879 2.543601 5.017798 4.829259 4.494132 2.084491 2.711411 4.152042 6.391512 7.263678 5.506408 5.004770 4.660188 3.774237 3.558015 2.721944 3.318212 2.766470 2.342316 5.293656 6.030891 4.985079 5.870786 4.412068 5.594988 0.000000 4.073690 2.651443 2.115387 2.747176 4.175298 4.559441 5.244777 2.750627 3.300260 4.190394 4.543646 5.237598 5.545321 1.102881 2.158469 2.714075 5.112739 6.438888 4.625955 5.212263 6.217442 2.142053 3.041146 3.872847 2.821960 4.390916 4.660849 4.217478 5.636161 5.427805 6.217512 5.928937 6.483940 2.984378 0.000000 3.877931 3.064285 2.186305 2.952789 4.975737 4.400072 5.413864 3.721572 2.902080 4.282854 4.932432 5.860357 5.376691 1.116013 2.177723 2.797531 4.993510 6.150386 5.689799 4.809655 6.336573 3.360738 4.254162 2.978298 2.383264 4.755089 4.345158 4.667382 6.018117 6.246169 6.809117 5.445159 6.393647 2.508269 1.778330 0.000000 2.468509 3.294999 2.789402 4.246915 6.558663 6.390993 6.552265 5.081810 4.860357 5.070887 6.954717 7.110084 6.950991 2.208453 1.105102 2.151892 3.950360 4.681469 7.241456 6.980666 7.227583 4.971042 5.088169 4.713263 4.730015 5.077572 4.929474 6.884638 8.050024 7.153882 8.185653 6.878279 8.046639 2.601061 3.096315 2.549481 0.000000 2.881245 3.002013 2.641747 4.010876 5.886483 6.414706 6.303700 4.336143 5.027007 4.882716 6.603441 6.503278 6.980385 2.162242 1.107967 2.145164 4.220136 5.171154 6.360592 7.184255 7.009327 4.181798 4.041495 5.243383 4.904527 4.625206 5.101247 6.522261 7.685103 6.348062 7.598180 7.165501 8.016275 2.971156 2.510470 3.084162 1.774605 0.000000 2.121509 2.671625 6.388712 7.551648 9.277274 9.135238 10.101145 7.877317 7.706892 8.826295 9.382033 10.331572 10.200715 5.017102 4.120302 2.704233 1.105069 2.200915 9.662748 9.429376 10.986104 7.181745 8.024529 7.743697 6.982609 8.960732 8.866717 8.815036 10.447823 10.483382 11.320385 10.258957 11.201120 6.589070 5.128196 4.833027 4.314732 4.750906 0.000000 2.121707 2.699612 6.482426 7.706748 9.269761 9.594088 10.227893 7.806706 8.186782 8.916653 9.649595 10.287284 10.576666 5.221460 4.095877 2.708885 1.105214 2.201119 9.524917 10.062004 11.077215 7.134727 7.717948 8.372213 7.552611 8.842358 9.091660 9.130735 10.721248 10.258616 11.307620 10.751290 11.576344 6.796961 5.168787 5.414248 4.481691 4.308711 1.788259 0.000000 3.399748 4.877614 8.250987 9.581744 11.439991 11.414212 12.084732 9.956421 9.924616 10.686153 11.704948 12.366922 12.339055 7.053044 5.805453 4.587509 2.165397 1.105424 11.819082 11.777659 12.869384 9.362611 9.919423 9.872478 9.320807 10.653781 10.642425 11.216394 12.793424 12.378466 13.410571 12.328907 13.385741 8.303209 7.272354 7.029854 5.741685 6.155318 2.551009 2.550251 0.000000 2.680376 4.669167 7.330189 8.756828 10.721182 10.844180 11.161224 9.184132 9.325323 9.690590 11.167193 11.482840 11.593268 6.342823 4.899788 4.007127 2.178840 1.103427 11.137271 11.340847 11.851798 8.747162 9.003883 9.257105 8.891648 9.521397 9.625582 10.825948 12.272896 11.380660 12.565054 11.570079 12.668171 7.308089 6.675430 6.534273 4.723005 5.033989 3.115010 2.550962 1.790940 0.000000 2.681207 4.652846 7.248615 8.621593 10.728322 10.440923 11.046312 9.244977 8.907585 9.608801 10.937187 11.523495 11.252180 6.176463 4.921399 4.004522 2.178451 1.103446 11.255906 10.783807 11.767993 8.786006 9.268992 8.693522 8.413141 9.632926 9.414823 10.561140 12.035101 11.584810 12.577426 11.115012 12.326998 7.116563 6.644525 6.061884 4.566479 5.418747 2.549261 3.114950 1.790956 1.789469 0.000000 C15H25NO2 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 0 226.16599999999988 AuxInfo=1/0/N:18,17,15,14,11,12,13,8,9,10,5,6,7,16,4,3,2,1/E:(5,6,7)(8,9,10)(11,12,13)/CRV:14.3,17.1/rA:43OO1NCCCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;;s4s5;s4s6;s4s7;s5s6;s5s7;s6s7;s3;s14;s1s2s15;s1;s17;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s3;s14;s14;s15;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2820072 0.1405171 0.1379893 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= 12561 NPrTT= 62581 LenC2= 10747 LenP2D= 34521. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.31D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 221 221 222 222 222 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -790.324716279853 -790.471303397455 -0.146587117602 -790.599766348456 -0.128462951001 -789.420987072929 1.178779275528 -790.627707088271 -1.206720015342 -790.755796037671 -0.128088949400 -790.760628874458 -0.004832836787 -790.761314632650 -0.000685758192 -790.761386171173 -0.000071538524 -790.761240976322 0.000145194851 -790.761239723768 0.000001252554 -790.761241575247 -0.000001851479 -790.761241656075 -0.000000080828 -790.761241723779 -0.000000067704 -790.761241727193 -0.000000003414 -790.761241727313 -0.000000000120 -790.761241727287 0.000000000026 -790.761241727 17 7.866685368142e+02 -4.585568499730e+03 1.636158343670e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206459. IVT= 180484 IEndB= 180484 NGot= 939524096 MDV= 586480718 LenX= 586480718 LenY= 586427377 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523432 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359038523. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 1.67D+02 4.01D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 5.79D+01 2.56D+00. 129 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 1.36D-01 3.27D-02. 129 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 4.98D-05 5.58D-04. 60 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 2.61D-09 3.86D-06. 3 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 1.84D-13 5.14D-08. 1 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 1.71D-16 1.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 580 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.714 2.572 150.727 -2.510 0.006 138.411 279.717 7.746 277.842 -4.540 -0.711 233.975 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3332.600S 2017-05-27T12:29:12.000+02:00 -18.80027 -18.75507 -13.97149 -10.02316 -9.95382 -9.92428 -9.91480 -9.90671 -9.89494 -9.89273 -9.89204 -9.89065 -9.88164 -9.88148 -9.88042 -9.88021 -9.87933 -9.87683 -1.00083 -0.92331 -0.82111 -0.77082 -0.71528 -0.69200 -0.68573 -0.68533 -0.65751 -0.59669 -0.59179 -0.58558 -0.55144 -0.51785 -0.51528 -0.50324 -0.49820 -0.45993 -0.44048 -0.43891 -0.42339 -0.40802 -0.39600 -0.39382 -0.39207 -0.39068 -0.38395 -0.36975 -0.35821 -0.35472 -0.35123 -0.34947 -0.34646 -0.33657 -0.33616 -0.33475 -0.32393 -0.30836 -0.30207 -0.29601 -0.28185 -0.27964 -0.27666 -0.27458 -0.27347 -0.25244 -0.25020 -0.23627 -0.23401 -0.22203 -0.16185 -0.04064 0.05672 0.07043 0.07490 0.08941 0.10021 0.10615 0.10934 0.11326 0.11401 0.12017 0.12479 0.12535 0.13240 0.13595 0.14389 0.15400 0.15693 0.16091 0.16178 0.16260 0.16944 0.17139 0.17439 0.18250 0.18521 0.18856 0.19640 0.19855 0.20022 0.20328 0.20552 0.20836 0.21072 0.21708 0.22968 0.23186 0.23426 0.23510 0.23802 0.24460 0.25214 0.26569 0.27074 0.27304 0.27395 0.27698 0.28400 0.28675 0.28877 0.29463 0.30283 0.31032 0.32128 0.32946 0.33811 0.35086 0.36263 0.37236 0.37864 0.38471 0.39886 0.40127 0.41063 0.41712 0.42392 0.43121 0.45311 0.46443 0.46604 0.47284 0.47415 0.48002 0.49638 0.50483 0.51024 0.52037 0.52302 0.52777 0.53147 0.54464 0.54778 0.55577 0.57027 0.59202 0.64493 0.68780 0.70045 0.71928 0.72956 0.73172 0.74102 0.77307 0.79282 0.80906 0.82778 0.82965 0.84077 0.85564 0.86617 0.87472 0.88417 0.90619 0.94043 0.94974 0.95194 0.96162 0.97775 0.98230 1.01750 1.03557 1.04745 1.05407 1.05489 1.06481 1.07232 1.07616 1.07977 1.08806 1.10660 1.12060 1.14226 1.16714 1.18027 1.19393 1.20251 1.21108 1.22851 1.24399 1.25080 1.25828 1.26411 1.28747 1.29776 1.38261 1.39463 1.41145 1.45800 1.49619 1.52058 1.64318 1.66575 1.74177 22.40342 22.46521 22.49213 22.57192 22.60495 22.60610 22.61582 22.61973 22.66215 22.68474 22.68819 22.68882 22.70208 22.70692 22.71615 31.59526 41.50799 41.55077 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 O O N 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 -0.267515 -0.249152 -0.354606 0.369103 -0.087964 -0.092214 -0.084523 -0.514906 -0.496583 -0.546114 -0.451651 -0.450642 -0.449957 -0.382680 -0.522868 0.252087 -0.228556 -0.672808 0.194680 0.192265 0.194108 0.198767 0.215917 0.184467 0.212181 0.222107 0.181309 0.193974 0.194440 0.194776 0.193442 0.189231 0.195522 0.228189 0.238403 0.194882 0.230068 0.257546 0.227934 0.227133 0.210872 0.230210 0.229125 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 O O N C C C C C C C C C C C C C C C -0.267515 -0.249152 -0.126417 0.369103 0.106717 0.100051 0.109585 -0.100223 -0.099935 -0.142697 -0.063237 -0.062423 -0.065204 0.050604 -0.035254 0.252087 0.226511 -0.002601 0.00000 -1.66475419e-01 -5.41423689e-01 3.63608202e-01 2.11714039e+02 2.57155308e+00 1.50726607e+02 -2.50961422e+00 6.41082634e-03 1.38410712e+02 -15.6363 -6.4277 -2.0510 -0.0002 0.0005 0.0008 16.1049 30.8119 42.6904 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -13.3988 29.8704 42.1897 47.7764 69.4647 111.2234 129.9364 166.9381 179.9428 224.3460 250.8080 258.1274 298.0763 298.9712 346.8785 371.8085 386.7639 390.9387 395.0564 414.1836 431.0067 436.7109 469.8826 554.9224 593.4811 633.3432 637.2323 657.1128 694.3042 712.9943 768.1684 793.8790 798.0355 807.7881 810.8848 816.0307 868.1167 869.3809 878.5718 904.1071 926.6975 935.4908 945.9609 967.6921 973.6450 977.8045 1022.4537 1035.6541 1039.9237 1046.0565 1047.9418 1069.8050 1076.0184 1097.7180 1099.0064 1100.9891 1105.3397 1110.7905 1113.7705 1134.1604 1138.0282 1149.5921 1171.7287 1182.2921 1188.9337 1248.2781 1250.5346 1258.8050 1274.0677 1280.8344 1285.9342 1291.1599 1301.7276 1305.4049 1311.2849 1312.8795 1323.7556 1340.3810 1341.9829 1350.4549 1354.4081 1357.1306 1361.4683 1378.2539 1399.0743 1445.2415 1448.3220 1452.7903 1457.5608 1461.5423 1462.9407 1463.7683 1467.1215 1473.7153 1483.4990 1486.8774 1493.8667 1634.7701 2891.1006 2948.6231 2955.6329 2960.7280 2962.3199 2963.3623 2973.6178 2989.5226 2993.5419 2994.8063 2997.0047 3005.1475 3008.9720 3014.9660 3017.8115 3020.2227 3026.3141 3027.5992 3036.6327 3052.0378 3066.8186 3072.8368 3091.3090 3106.5727 3397.4621 3.4724 3.7510 3.2399 3.8817 2.6928 2.6606 2.7856 2.4237 3.6496 3.5783 1.5708 1.9313 2.3908 2.2181 3.7743 2.2708 3.0935 4.5666 3.6875 2.2462 1.8909 1.7667 2.4911 3.2308 3.4274 3.6356 3.2835 2.0340 3.1196 4.2272 3.3384 1.3658 1.1834 2.6365 2.7026 2.7168 1.5899 1.5763 1.5467 4.3999 3.3601 2.0234 2.2569 2.1719 2.1619 2.3830 2.3022 2.1698 1.8134 2.0270 1.7424 3.5608 2.2373 1.4206 1.1152 1.3199 1.3535 1.0185 2.1720 1.6823 2.0035 2.8759 1.4940 1.1851 1.1783 1.1667 1.4385 1.4911 1.6177 1.8208 1.8945 1.8081 2.0267 1.6295 1.4463 1.6869 1.3150 1.4411 1.4433 1.4865 1.3792 1.5780 1.5761 1.5110 1.2707 1.0850 1.0889 1.1078 1.1968 1.1020 1.0405 1.1096 1.0894 1.0599 1.0919 1.0685 1.0819 9.8140 1.0719 1.0628 1.0615 1.0635 1.0607 1.0615 1.0617 1.0834 1.0833 1.0359 1.0612 1.0834 1.0581 1.1020 1.1013 1.1021 1.1001 1.1017 1.1014 1.0921 1.1065 1.0939 1.0985 1.1025 1.0734 0.0004 0.0020 0.0034 0.0052 0.0077 0.0194 0.0277 0.0398 0.0696 0.1061 0.0582 0.0758 0.1252 0.1168 0.2676 0.1850 0.2726 0.4112 0.3391 0.2270 0.2070 0.1985 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