Gaussian 09 GINC-KIMIK2064 CBGUSER 000131510 EM64L-G09RevD.01 16-Jul-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 320.2804999999998 0 1 AuxInfo=1/0/N:13,14,15,16,17,18,24,11,12,20,23,19,8,9,21,10,22,6,7,5,4,2,3,1/E:(1,2,3,4,5,6)(8,9)(13,14)(18,19)/CRV:8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,23.1/rA:52SOO1NNCCC3C3C3C3C3CCCCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s6;s7;s2s8s9;s8;s9;s6;s6;s6;s7;s7;s7;s11s12;s19;s1s20;s3s4s21;s1s4;s5;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s20;s2;s23;s23;s5;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22159.inp" -scrdir="/scratch/" chk=000131510.chk nprocshared=4 mem=3GB #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 000131510 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 32 16 16 14 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 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 4 4 4 5 5 6 6 6 6 7 7 7 7 8 8 9 9 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 20 20 21 23 23 24 24 24 21 23 10 46 22 5 22 23 24 49 8 13 14 15 9 16 17 18 10 11 10 12 19 25 19 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 20 21 45 22 47 48 50 51 52 1.726 1.8136 1.3642 0.9737 1.2236 1.3808 1.3845 1.441 1.4543 1.0193 1.5377 1.544 1.544 1.5455 1.4934 1.5596 1.5596 1.5639 1.3728 1.3737 1.3947 1.3949 1.3948 1.0821 1.3949 1.0848 1.0968 1.0968 1.0983 1.0967 1.097 1.0932 1.0933 1.0965 1.0967 1.0972 1.0953 1.0966 1.0958 1.096 1.0963 1.094 1.0962 1.0979 1.4545 1.3489 1.0881 1.4876 1.0939 1.0936 1.0953 1.0945 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 10 5 5 22 4 4 24 8 8 8 13 13 14 9 9 9 16 16 17 6 6 10 7 7 10 2 2 8 8 8 19 9 9 19 6 6 6 27 27 28 6 6 6 30 30 31 6 6 6 33 33 34 7 7 7 36 36 37 7 7 7 39 39 40 7 7 7 42 42 43 11 11 12 19 19 21 1 1 20 3 3 4 1 1 1 4 4 47 5 5 5 50 50 51 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 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 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 23 46 22 23 23 24 49 49 13 14 15 14 15 15 16 17 18 17 18 18 10 11 11 10 12 12 8 9 9 19 25 25 19 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 12 20 20 21 45 45 20 22 22 4 21 21 4 47 48 47 48 48 50 51 52 51 52 52 93.1537 106.3839 120.3723 120.3781 119.2496 109.9482 108.0973 109.6823 109.6552 109.6656 113.8582 109.2019 107.1736 107.1618 111.1864 111.2007 115.3518 107.6057 105.5016 105.4956 119.1891 117.6104 123.2004 120.7703 119.2229 120.0068 121.5918 119.9992 118.409 118.3887 125.5186 116.0925 119.9932 122.3194 117.6652 112.7981 112.7473 109.8638 110.1633 105.5364 105.2066 111.0421 110.5366 113.9949 107.1354 107.6038 106.1808 113.3013 110.6709 111.0949 107.2414 106.6284 107.6266 111.0961 112.7206 111.4613 105.1966 107.2402 108.7945 111.3431 111.3073 110.9342 108.008 107.2926 107.7783 113.7832 111.6431 110.5741 109.8339 104.033 106.4692 120.0019 120.0075 119.9906 126.343 114.0438 119.6131 124.7673 112.6275 122.6051 127.5327 123.7045 108.7627 106.2053 110.2882 110.1806 109.6663 110.096 110.3242 111.5731 109.2921 112.0344 107.2884 108.842 107.6227 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 21 21 21 46 46 22 22 23 23 5 5 23 23 5 5 5 22 22 22 4 4 4 49 49 49 13 13 14 14 15 15 8 8 8 14 14 14 15 15 15 8 8 8 13 13 13 15 15 15 8 8 8 13 13 13 14 14 14 16 16 17 17 18 18 9 9 9 17 17 17 18 18 18 9 9 9 16 16 16 18 18 18 9 9 9 16 16 16 17 17 17 6 6 11 11 6 6 10 10 7 7 12 12 7 7 10 10 8 8 25 25 9 9 26 26 11 11 12 12 19 19 45 45 1 1 20 20 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 19 19 19 19 20 20 20 20 21 21 21 21 21 21 23 23 23 10 10 5 5 5 5 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 10 10 10 10 11 11 11 11 10 10 10 10 12 12 12 12 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 22 4 47 48 8 9 24 49 24 49 3 21 3 21 1 47 48 1 47 48 50 51 52 50 51 52 10 11 10 11 10 11 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 10 12 10 12 10 12 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 2 9 2 9 19 25 19 25 2 8 2 8 19 26 19 26 12 20 12 20 11 20 11 20 21 45 21 45 1 22 1 22 3 4 3 4 -179.6899 0.2768 -0.3179 -119.0743 118.8934 112.2213 -67.7822 91.1585 -149.1347 -88.8483 30.8585 -0.0675 179.8743 179.9392 -0.1189 -179.684 -60.5192 61.0492 0.3092 119.4741 -118.9575 -60.9727 -179.4611 61.3491 -179.7099 61.8018 -57.388 -179.9853 -0.0022 60.1124 -119.9045 -59.9326 120.0505 63.2334 -62.3351 -179.3289 -176.5814 57.8501 -59.1437 -60.8172 173.6143 56.6205 51.6175 170.3827 -70.1137 -68.5613 50.2039 169.7075 175.667 -65.5679 53.9357 65.8875 -54.6047 -174.1057 -172.6708 66.837 -52.664 -55.559 -176.0512 64.4478 -150.016 29.9945 90.0973 -89.8921 -29.9609 150.0496 172.3828 -69.8332 52.8448 -65.618 52.1661 174.844 46.6467 164.4308 -72.8913 -60.4083 179.0164 59.0094 177.6013 57.026 -62.9809 65.3325 -55.2428 -175.2497 80.5334 -44.4805 -162.8218 -156.3444 78.6416 -39.6997 -42.6026 -167.6165 74.0422 -0.0116 179.9918 -179.9937 0.0097 -179.9921 -0.1661 -0.0098 179.8162 0.0123 -179.9911 -179.9983 -0.0016 179.9837 1.7398 -0.0059 -178.2498 0.0017 179.9895 -179.8406 0.1472 0.0059 -179.9819 178.3302 -1.6575 88.9192 -91.1775 -91.0931 88.8102 -0.035 -179.9986 -179.9334 0.103 179.7969 -0.1477 -0.2356 179.8199 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 287 312 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20910 NPrTT= 103872 LenC2= 17530 LenP2D= 52946. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 2.76D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 287 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00197 0.00226 0.00233 0.00255 0.00281 0.00401 0.00421 0.00689 0.00905 0.00935 0.01126 0.01336 0.01454 0.01564 0.01619 0.01775 0.01788 0.01881 0.01905 0.02043 0.02161 0.02168 0.02296 0.02405 0.02760 0.03083 0.03883 0.04475 0.04879 0.05077 0.05197 0.05221 0.05248 0.05411 0.05422 0.05523 0.05530 0.05609 0.05626 0.05644 0.05689 0.05777 0.05863 0.05877 0.05984 0.06244 0.06494 0.07008 0.07584 0.07777 0.10941 0.11181 0.14013 0.14614 0.15404 0.15494 0.15597 0.15747 0.15792 0.15972 0.15981 0.15987 0.15994 0.15999 0.16000 0.16000 0.16001 0.16002 0.16005 0.16013 0.16027 0.16047 0.16051 0.16055 0.16095 0.16141 0.16242 0.16375 0.16602 0.16807 0.17840 0.20883 0.22101 0.22694 0.23057 0.23656 0.23861 0.24035 0.24597 0.24880 0.24915 0.25070 0.25249 0.26464 0.26798 0.27302 0.27700 0.28093 0.28159 0.28372 0.30193 0.31916 0.33253 0.33689 0.33854 0.33887 0.33956 0.33988 0.34024 0.34039 0.34055 0.34065 0.34072 0.34082 0.34113 0.34123 0.34175 0.34205 0.34218 0.34285 0.34289 0.34350 0.34381 0.34421 0.34542 0.34625 0.34759 0.35155 0.35414 0.35697 0.36463 0.37689 0.38437 0.39808 0.41223 0.43623 0.44304 0.45360 0.46546 0.46675 0.47626 0.48764 0.49137 0.49798 0.53236 0.54167 0.57341 0.66157 0.91989 RFO step: Lambda=-1.36357745D-07. 1 2 3 0.00162115 0.00000114 0.00000000 0.00000073 0.00000034 0.00000034 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 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 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2.06179 2.08058 2.14568 2.08481 2.05269 1.95621 1.95746 1.89805 1.89376 1.87743 1.87767 1.93018 1.91333 1.94325 1.88594 1.89573 1.89412 1.94324 1.93009 1.91332 1.89613 1.89382 1.88595 1.90490 1.95350 1.95279 1.87834 1.87770 1.89364 2.00536 1.91662 1.91863 1.87069 1.85864 1.88982 2.00207 1.91815 1.91799 1.85852 1.87367 1.88949 2.05433 2.18008 2.04877 2.30696 2.02190 1.95430 2.23107 1.95391 2.09818 2.16622 2.18107 1.93586 1.85426 1.88540 1.89608 1.94492 1.95168 1.92821 1.90950 1.88456 2.00103 1.87809 1.89789 1.88901 -3.10236 0.03255 -0.05976 -2.14849 2.04258 -3.13709 0.00264 1.65109 -2.06260 -1.36293 1.20656 0.05967 -3.07410 3.07385 -0.05992 3.09653 -1.13716 1.03053 0.08113 2.13062 -1.98487 -1.02684 -3.06605 1.11020 2.71291 0.67371 -1.43323 3.13156 -0.00813 1.04934 -2.09035 -1.06951 2.07399 1.06939 -1.06590 -3.14038 -3.10415 1.04374 -1.03074 -1.03956 3.10833 1.03385 1.05223 3.12996 -1.05714 -1.07803 0.99970 3.09578 -3.11237 -1.03464 1.06144 1.04682 -1.06300 -3.14068 -3.10634 1.06703 -1.01066 -1.07219 3.10118 1.02350 3.13885 -0.00535 1.07879 -2.06541 -1.08483 2.05415 3.13706 -1.06878 1.06096 -1.03520 1.04215 -3.11130 1.02929 3.10664 -1.04681 -1.05796 3.11526 1.03781 3.10456 0.99459 -1.08285 1.10088 -1.00909 -3.08653 1.03190 -1.06111 -3.13870 -3.13169 1.05848 -1.01911 -1.12879 3.06139 0.98380 0.00759 -3.13210 -3.13584 0.00765 3.13804 0.00619 -0.00174 -3.13359 -0.00547 3.13412 3.13863 -0.00496 3.14020 0.00287 -0.00387 -3.14120 -0.00640 3.13663 3.12534 -0.01481 0.00937 -3.13355 -3.13641 0.00386 -0.05922 3.09022 3.08381 -0.04994 -0.00469 -3.13911 3.12929 -0.00514 -3.12770 0.00599 0.00778 3.14147 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000017 0.007792 0.001621 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.322525e-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 1 1 2 2 3 4 4 4 5 5 6 6 6 6 7 7 7 7 8 8 9 9 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 20 20 21 23 23 24 24 24 21 23 10 46 22 5 22 23 24 49 8 13 14 15 9 16 17 18 10 11 10 12 19 25 19 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 20 21 45 22 47 48 50 51 52 1.8327 1.9043 1.4128 0.9868 1.2611 1.3971 1.4109 1.4694 1.4693 1.0222 1.5518 1.5533 1.5602 1.56 1.5565 1.5542 1.5647 1.5647 1.4317 1.4105 1.4339 1.4092 1.423 1.091 1.4221 1.0933 1.1058 1.1059 1.1054 1.106 1.1067 1.1007 1.1008 1.106 1.1067 1.1054 1.1049 1.1048 1.1064 1.1058 1.1046 1.1063 1.1047 1.1058 1.4601 1.3698 1.1015 1.4953 1.104 1.1045 1.1033 1.1039 1.114 -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 = 0.0001|-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 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 21 10 5 5 22 4 4 24 8 8 8 13 13 14 9 9 9 16 16 17 6 6 10 7 7 10 2 2 8 8 8 19 9 9 19 6 6 6 27 27 28 6 6 6 30 30 31 6 6 6 33 33 34 7 7 7 36 36 37 7 7 7 39 39 40 7 7 7 42 42 43 11 11 12 19 19 21 1 1 20 3 3 4 1 1 1 4 4 47 5 5 5 50 50 51 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 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 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 23 46 22 23 23 24 49 49 13 14 15 14 15 15 16 17 18 17 18 18 10 11 11 10 12 12 8 9 9 19 25 25 19 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 12 20 20 21 45 45 20 22 22 4 21 21 4 47 48 47 48 48 50 51 52 51 52 52 91.2467 110.3806 120.5418 119.5943 119.474 118.1452 114.2788 118.7798 111.9377 110.0466 110.0157 107.3582 107.3741 110.0373 111.7815 110.9037 110.7231 105.9843 106.0443 111.2178 121.9728 120.9661 117.061 122.2971 120.882 116.8208 116.0022 121.1838 122.8139 122.6614 118.129 119.2071 122.9408 119.452 117.6068 112.0851 112.1485 108.7506 108.5089 107.5675 107.5822 110.5886 109.6292 111.3416 108.0558 108.6198 108.5204 111.3404 110.5839 109.6212 108.64 108.5124 108.0578 109.1485 111.9253 111.8918 107.6204 107.5816 108.4919 114.8943 109.8099 109.9259 107.1814 106.4994 108.2856 114.717 109.8939 109.8977 106.4849 107.3499 108.259 117.699 124.9148 117.3862 132.1818 115.8477 111.9692 127.8171 111.9533 120.2284 124.1228 124.9596 110.9159 106.241 108.0309 108.6334 111.4361 111.8248 110.475 109.4055 107.9764 114.6561 107.6061 108.7386 108.2315 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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 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 23 23 21 21 21 46 46 22 22 23 23 5 5 23 23 5 5 5 22 22 22 4 4 4 49 49 49 13 13 14 14 15 15 8 8 8 14 14 14 15 15 15 8 8 8 13 13 13 15 15 15 8 8 8 13 13 13 14 14 14 16 16 17 17 18 18 9 9 9 17 17 17 18 18 18 9 9 9 16 16 16 18 18 18 9 9 9 16 16 16 17 17 17 6 6 11 11 6 6 10 10 7 7 12 12 7 7 10 10 8 8 25 25 9 9 26 26 11 11 12 12 19 19 45 45 1 1 20 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 19 19 19 19 20 20 20 20 21 21 21 21 21 23 23 23 10 10 5 5 5 5 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 10 10 10 10 11 11 11 11 10 10 10 10 12 12 12 12 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 20 22 4 47 48 8 9 24 49 24 49 3 21 3 21 1 47 48 1 47 48 50 51 52 50 51 52 10 11 10 11 10 11 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 10 12 10 12 10 12 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 2 9 2 9 19 25 19 25 2 8 2 8 19 26 19 26 12 20 12 20 11 20 11 20 21 45 21 45 1 22 1 22 3 4 3 -177.765 1.8262 -3.3554 -123.0341 117.0999 -179.7543 0.1455 94.7717 -118.0575 -78.024 69.1468 3.3776 -176.172 176.182 -3.3676 177.4304 -65.1356 59.0616 4.5571 121.9911 -113.8117 -58.7943 -175.6308 63.649 155.527 38.6906 -82.0296 179.3724 -0.5111 60.0751 -119.8084 -61.3309 118.7856 61.3708 -60.976 -179.8311 -177.7606 59.8926 -58.9625 -59.47 178.1832 59.3281 60.3098 179.3548 -60.5511 -61.7447 57.3003 177.3944 -178.2971 -59.2521 60.842 59.99 -60.8923 -179.9319 -177.9639 61.1537 -57.8858 -61.4215 177.6961 58.6566 179.8663 -0.2578 61.8282 -118.2959 -62.1385 117.7374 179.7164 -61.2589 60.7608 -59.3431 59.6815 -178.2988 58.958 177.9827 -59.9976 -60.6527 178.4632 59.4306 177.841 56.9569 -62.0756 63.0311 -57.853 -176.8856 59.0992 -60.8201 -179.8543 -179.46 60.6207 -58.4135 -64.6873 175.3934 56.3592 0.4825 -179.4155 -179.6296 0.4723 179.7881 0.365 -0.1009 -179.524 -0.336 179.5569 179.7834 -0.3238 179.9098 0.152 -0.2077 -179.9656 -0.3897 179.6933 179.0274 -0.8895 0.553 -179.5237 -179.6849 0.2384 -3.4646 176.9996 176.6182 -2.9176 -0.279 -179.8402 179.2705 -0.2906 -179.2065 0.3386 0.4197 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 320.2804999999998 AuxInfo=1/0/N:13,14,15,16,17,18,24,11,12,20,23,19,8,9,21,10,22,6,7,5,4,2,3,1/E:(1,2,3,4,5,6)(8,9)(13,14)(18,19)/CRV:8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,23.1/rA:52SOO1NNCCC3C3C3C3C3CCCCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s6;s7;s2s8s9;s8;s9;s6;s6;s6;s7;s7;s7;s11s12;s19;s1s20;s3s4s21;s1s4;s5;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s20;s2;s23;s23;s5;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3484771 0.1150666 0.0974586 -10.00110 -9.97599 -9.94148 -9.93150 -9.92405 -9.91443 -9.90575 -9.89870 -9.89818 -9.89734 -9.89375 -9.88823 -9.88542 -9.88343 -9.87507 -9.87027 -9.87005 -9.86892 -9.86027 -7.70792 -5.73060 -5.72558 -5.71667 -0.98758 -0.98197 -0.93934 -0.83347 -0.79414 -0.75278 -0.75005 -0.72647 -0.70409 -0.67890 -0.66099 -0.63990 -0.62370 -0.61694 -0.61131 -0.60831 -0.60354 -0.56982 -0.56171 -0.54261 -0.51945 -0.50331 -0.49240 -0.46979 -0.46849 -0.46143 -0.44070 -0.43470 -0.42879 -0.42058 -0.40412 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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 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 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 0.9295 -0.1981 -3.1230 3.2644 -128.5395 -147.6193 -156.9998 -9.3168 -31.5043 -2.9044 15.8467 -3.2331 -12.6136 -9.3168 -31.5043 -2.9044 115.9857 8.6461 24.4893 -10.2981 -20.0559 -100.2083 -3.4613 1.8808 14.3040 -16.3850 -9384.0075 -3353.3025 -1073.8619 -238.7574 -743.3013 32.4218 6.8471 16.7887 -5.2965 -2307.8885 -2018.0620 -755.0515 -94.4490 35.6410 9.8899 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.2804999999998 AuxInfo=1/0/N:13,14,15,16,17,18,24,11,12,20,23,19,8,9,21,10,22,6,7,5,4,2,3,1/E:(1,2,3,4,5,6)(8,9)(13,14)(18,19)/CRV:8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,23.1/rA:52SOO1NNCCC3C3C3C3C3CCCCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s6;s7;s2s8s9;s8;s9;s6;s6;s6;s7;s7;s7;s11s12;s19;s1s20;s3s4s21;s1s4;s5;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s20;s2;s23;s23;s5;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3379491 0.1095391 0.0868449 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 292 292 292 293 293 MxSgAt= 52 MxSgA2= 52. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20910 NPrTT= 103872 LenC2= 17188 LenP2D= 51781. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 2.42D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 290 290 290 290 292 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1396.65663216801 -1396.21980566502 0.436826502982 -1396.91009824476 -0.690292579740 -1397.19160647728 -0.281508232513 -1397.27829288202 -0.086686404741 -1397.31959301579 -0.041300133772 -1397.32162761731 -0.002034601522 -1397.32223289883 -0.000605281518 -1397.32226952403 -0.000036625198 -1397.32227331027 -0.000003786241 -1397.32210445405 0.000168856222 -1397.32211252887 -0.000008074824 -1397.32211136708 0.000001161787 -1397.32211270887 -0.000001341786 -1397.32211274538 -0.000000036514 -1397.32211274680 -0.000000001412 -1397.32211274716 -0.000000000364 -1397.32211274723 -0.000000000075 -1397.32211274723 0.000000000004 -1397.32211275 19 1.393204225810e+03 -7.851976822797e+03 2.772272449580e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299550 IEndB= 299550 NGot= 402653184 MDV= 402462995 LenX= 402462995 LenY= 402370138 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. 3.65687347e-01 -7.79438920e-02 -1.22868935e+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 16 8 8 7 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 1 1 1 1 1 -0.036235310 -0.002497494 -0.048485360 -0.030791806 -0.019688786 -0.007369159 0.021232764 0.000908038 0.048612535 -0.018267893 0.008944323 0.008273870 0.017906273 0.003633567 0.002873094 -0.003295266 -0.008084813 -0.003687567 -0.022304428 0.038157433 -0.008281914 -0.022783050 -0.062898126 -0.004048994 -0.002122800 0.017091753 -0.004741032 0.033091425 0.020910256 0.008886411 0.022684179 0.015491196 0.005130019 0.005094011 -0.001467928 0.005383530 -0.006569816 -0.012008172 -0.004359400 0.002806511 -0.004949013 -0.009068683 0.000037534 0.004189966 0.008957036 -0.001238088 0.001344180 0.001867412 0.008150905 -0.002645391 0.001562182 0.000955865 0.005793424 -0.005341690 0.003357556 0.004491080 -0.005148869 0.007312881 0.001261210 0.012826871 -0.000325231 -0.000791397 0.033704142 -0.021762154 0.002152951 -0.029500900 0.019728389 -0.002400032 -0.006176205 0.016076828 -0.015166495 0.004233146 -0.002511501 -0.006824504 -0.000810702 0.000002445 0.005745003 -0.001594709 0.003304352 0.002632308 0.004335022 0.005204647 0.002817021 -0.001757393 -0.005315352 -0.004347453 -0.001407265 0.004984291 0.001202827 -0.004371076 -0.000485913 -0.007775220 0.000361147 -0.002424569 0.006792233 0.003251803 -0.003089173 0.005101303 -0.003825601 0.002003755 -0.000427256 0.007485636 0.000390953 -0.006399670 -0.001900225 -0.005881491 0.002520474 -0.000974307 0.005810307 -0.000665145 0.004311614 0.003454785 -0.002552224 -0.003637688 -0.005634848 -0.005247864 0.003151703 -0.003349337 0.004557261 -0.002645133 0.004392459 0.000646469 0.004843465 -0.002148763 -0.004623577 -0.000649519 -0.001038839 -0.005167888 -0.002696747 0.003601341 0.008864340 0.000493797 0.011295241 0.000566241 0.006362112 -0.016241352 0.005658511 0.005145274 0.000700538 0.005918857 -0.007085196 0.001524306 -0.005557655 -0.007144319 0.006730408 0.012759409 -0.002515166 -0.002653713 0.001331640 0.003756627 0.006266038 0.001058816 0.001633520 -0.001630295 -0.010355982 -0.008217149 0.062898126 0.012512628 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1397.38727965959 -1397.38730031432 -0.000020654727 -1397.38730026664 0.000000047678 -1397.38730039801 -0.000000131363 -1397.38730044246 -0.000000044459 -1397.38730045051 -0.000000008041 -1397.38730045061 -0.000000000101 -1397.38730045065 -0.000000000049 -1397.38730045061 0.000000000047 -1397.38730045 9 1.391222018905e+03 -7.738313729445e+03 2.716652208040e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299550 IEndB= 299550 NGot= 402653184 MDV= 402462995 LenX= 402462995 LenY= 402370138 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.102296 -18.790633 -18.728880 -14.062252 -14.028004 -9.999272 -9.972267 -9.964326 -9.936141 -9.935216 -9.926060 -9.914595 -9.911838 -9.909273 -9.908428 -9.906152 -9.899611 -9.897434 -9.896954 -9.896422 -9.890528 -9.873153 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0.164850 0.171721 0.171828 0.175684 0.183402 0.183885 0.185753 0.187710 0.197237 0.198875 0.206841 0.211421 0.218417 0.220856 0.221757 0.225801 0.230443 0.238946 0.243338 0.251840 0.254090 0.255865 0.258272 0.264195 0.270534 0.275582 0.278801 0.281470 0.290975 0.291251 0.294261 0.300061 0.306797 0.307155 0.318081 0.324861 0.326064 0.335590 0.338840 0.341737 0.345448 0.345793 0.358863 0.366103 0.369426 0.370770 0.376867 0.379558 0.390736 0.394001 0.398188 0.400178 0.402891 0.405707 0.412770 0.422916 0.432960 0.436858 0.446795 0.452946 0.454783 0.467367 0.470029 0.474141 0.488430 0.503541 0.508985 0.517836 0.526675 0.533577 0.541169 0.546947 0.564290 0.568478 0.571943 0.575559 0.593976 0.617336 0.620450 0.627975 0.629571 0.631298 0.642724 0.643040 0.664560 0.673612 0.705425 0.716291 0.732102 0.751053 0.762680 0.776094 0.783338 0.797474 0.810694 0.820794 0.833311 0.847951 0.874872 0.882470 0.900405 0.913211 0.929676 0.934751 0.951417 0.953306 0.973714 0.977058 0.980858 0.993318 1.008101 1.015347 1.033165 1.045480 1.051532 1.058638 1.061449 1.077904 1.080207 1.089449 1.101416 1.104806 1.113347 1.121531 1.124232 1.126703 1.145289 1.147278 1.157550 1.171793 1.172320 1.185194 1.195994 1.203527 1.207211 1.214395 1.238878 1.245741 1.269231 1.282616 1.287827 1.306629 1.314401 1.351877 1.375358 1.385384 1.399624 1.443208 1.517303 1.554504 1.703711 1.780177 5.116522 5.162232 5.283488 7.509585 22.327151 22.477271 22.507824 22.534070 22.546742 22.576187 22.596298 22.618228 22.633676 22.647591 22.652263 22.659821 22.665338 22.703955 22.725050 22.747461 22.780178 22.794430 22.845703 31.435700 31.482907 41.548834 41.566299 191.775916 121.095952 29.115826 29.117552 22.047332 22.050334 15.956563 15.957607 15.954824 15.960842 15.953211 15.958746 15.954082 15.960642 15.953287 15.953957 15.953127 15.952223 15.956442 15.956452 15.952007 15.955873 15.955958 15.956336 15.956361 18.392788 17.453677 17.459080 17.473452 2.560215 2.189043 2.392634 1.799387 1.523235 1.370063 1.585851 1.639119 1.860607 1.723021 1.571682 1.331099 1.564076 1.365675 1.763523 1.432067 1.331861 1.655414 1.555838 1.590460 1.439710 1.662563 1.530955 1.421132 1.474029 1.278880 1.401099 1.173648 1.208920 1.309209 0.963412 1.261011 1.238853 1.219179 0.995306 1.154550 1.069414 1.141228 1.652201 1.554537 1.384814 1.688398 1.151041 1.271952 1.266737 1.049358 1.204323 1.859262 1.079188 1.270796 1.223681 1.751360 1.209170 1.338950 1.474335 1.506192 1.257714 1.406196 1.536404 1.553939 2.018596 1.229391 1.671391 2.356431 1.844248 1.687903 1.749157 1.487965 2.138160 1.844737 2.041620 1.555254 1.961069 1.564451 1.355356 1.422786 1.416118 1.379468 1.534254 1.100091 1.247568 1.308243 1.451976 1.229297 1.350983 1.255041 1.176579 1.303717 1.361655 1.208586 1.208344 1.123683 1.114689 1.024459 1.252742 1.343453 0.963827 1.238471 1.223895 1.198015 1.490034 1.267055 1.005284 1.403047 1.250527 1.028474 1.929052 1.575867 1.453308 1.622517 1.341520 1.415230 1.416535 1.346657 1.478844 1.592145 1.540788 1.523142 1.912591 1.435449 1.504971 1.504673 1.341204 1.123411 1.513730 1.218421 1.767892 1.802031 1.202691 1.194318 1.914772 1.763602 1.842177 1.547904 2.177600 1.353153 1.872400 1.708845 1.987051 2.082683 1.955252 1.836867 2.156189 2.244753 2.088420 1.026109 2.252971 1.959157 1.035308 1.606633 2.510590 2.527521 2.215367 2.096463 2.304188 2.170986 2.387990 2.232741 2.208360 2.132529 2.137360 2.463502 1.700287 2.193090 2.213876 2.086709 2.039991 2.010671 2.317881 2.326388 2.407765 2.086444 1.899221 2.292293 2.374926 2.203538 2.412811 2.419970 2.009429 2.823770 2.242911 2.423859 2.104707 2.313798 2.395107 2.436878 2.410997 2.591914 2.686232 2.575895 2.650551 2.740103 2.576902 2.680247 2.832772 2.872586 2.965424 2.922580 2.813405 2.830734 3.134473 2.897705 2.949801 3.161305 2.895468 2.990340 2.962200 2.727245 2.636616 2.729880 2.741990 2.654101 2.715713 2.687184 2.774082 2.621364 2.623675 2.794293 2.839645 2.761255 2.657995 2.825879 2.751901 2.650678 2.762506 2.635432 2.662084 2.748061 2.874041 2.636103 3.104474 3.004049 2.594187 2.776370 3.046918 2.637655 2.925559 3.080433 2.966423 3.642024 3.258366 3.232366 3.633380 3.380573 3.026914 3.119700 5.131379 5.115125 13.839597 13.887302 13.866971 29.810845 57.411018 57.408369 57.396339 57.393362 57.404132 57.395362 57.399476 57.397415 57.400437 57.400077 57.398212 57.414334 57.396661 57.392040 57.392953 57.402194 57.400021 57.400826 57.387279 80.090090 80.053778 105.844364 105.844397 495.348670 1.391222018905D+03 PT20100.400S 2017-07-16T11:31:32.000+02:00 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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|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 0.74102 1.22737 0.97756 1.00695 1.07874 0.87080 1.79230 1.81134 1.79432 0.21144 0.20844 0.21085 0.62933 0.87067 0.65577 0.37371 0.89100 0.37515 1.13220 0.85950 0.93957 0.90288 1.00570 1.35007 1.14303 0.22800 0.46442 0.38600 1.13246 0.85923 0.97421 0.83299 1.29559 1.04316 1.06500 0.41709 0.36853 0.21269 1.15911 0.83111 0.82291 0.65379 0.90462 1.22807 0.96865 0.12178 0.43550 0.06305 1.15942 0.83083 0.85555 0.75447 0.81754 1.01798 1.18852 0.06678 0.18265 0.32625 1.17435 0.81391 0.72429 0.51500 0.86187 0.85259 0.86406 -0.03032 0.04614 0.00283 1.17434 0.81391 0.72083 0.53688 0.86339 0.86609 0.85319 0.04436 0.04619 0.00707 1.17430 0.81366 0.75352 0.39492 0.93126 0.91698 0.78572 -0.19239 -0.13312 0.18973 1.17429 0.81370 0.75125 0.38895 0.91991 0.91884 0.79219 -0.17392 -0.22467 0.19888 1.17423 0.81358 0.76115 0.32846 0.79091 0.97926 0.84361 0.08818 0.15761 0.18770 1.17428 0.81376 0.74674 0.58502 0.92726 0.94271 0.79279 0.15625 0.15281 0.24686 1.17430 0.81379 0.74662 0.57479 0.91500 0.94316 0.79286 0.15038 0.21777 0.22940 1.17424 0.81416 0.72542 0.72015 0.90395 0.89291 0.91829 0.19055 0.22722 0.22699 1.17424 0.81422 0.72499 0.70397 0.92760 0.92695 0.86367 0.25411 0.21725 0.14545 1.17424 0.81422 0.72584 0.69957 0.89150 0.92284 0.90011 0.18321 0.23862 0.20123 1.17426 0.81421 0.72635 0.70829 0.90720 0.88412 0.91691 0.18774 0.20353 0.22188 1.17428 0.81419 0.72778 0.69301 0.91116 0.91152 0.87996 0.22250 0.21542 0.16031 1.17427 0.81419 0.72596 0.69105 0.88185 0.92576 0.89423 0.18091 0.20731 0.20195 1.17426 0.81376 0.75011 0.42424 0.91187 0.94286 0.78770 -0.08240 -0.18275 0.17760 1.17427 0.81392 0.74323 0.54836 0.92003 0.77530 0.94834 0.06584 0.22081 0.12888 1.17432 0.81383 0.75337 0.59849 0.94190 0.84191 0.86167 0.12334 0.30747 -0.15207 1.17442 0.81401 0.78910 0.11471 0.90125 0.77060 0.86625 0.09919 0.14612 0.01994 1.17422 0.81424 0.72553 0.79107 0.84756 0.98989 0.84515 0.10628 0.28470 0.08900 1.17422 0.81436 0.73574 0.68107 0.93720 0.81285 0.95861 0.20593 0.09438 0.22615 0.52102 0.19360 0.52013 0.22519 0.51573 0.26312 0.51573 0.25945 0.51594 0.25543 0.51513 0.26608 0.51599 0.27774 0.51227 0.22386 0.51607 0.25681 0.51559 0.26721 0.51492 0.26902 0.51557 0.26470 0.51823 0.27139 0.51352 0.25355 0.51895 0.29030 0.51435 0.26036 0.51510 0.25380 0.51999 0.29171 0.51360 0.24783 0.51727 0.27507 0.51026 0.21083 0.49108 0.14966 0.51541 0.21427 0.51537 0.20938 0.51194 0.21943 0.51263 0.21499 0.51421 0.24801 0.51994 0.28341 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 S O O N 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 H H H H H 0.273247 -0.411366 -0.200948 -0.188592 -0.199970 0.175266 0.073746 0.365422 0.440581 -0.124696 -0.538481 -0.558071 -0.793888 -0.752450 -0.751384 -0.744470 -0.710128 -0.697467 0.282764 -0.338977 -0.264229 0.304403 -0.667660 -0.640525 0.285380 0.254680 0.221148 0.224823 0.228633 0.218791 0.206275 0.263872 0.227126 0.217194 0.216067 0.219735 0.210378 0.232927 0.190749 0.225292 0.231106 0.188302 0.238570 0.207661 0.278908 0.359266 0.270314 0.275248 0.268631 0.272376 0.237773 0.196650 0.00000 -9.99927 -9.97227 -9.96433 -9.93614 -9.93522 -9.92606 -9.91460 -9.91184 -9.90927 -9.90843 -9.90615 -9.89961 -9.89743 -9.89695 -9.89642 -9.89053 -9.87315 -9.86580 -9.86556 -7.70336 -5.72619 -5.72218 -5.71242 -0.97075 -0.95646 -0.90716 -0.79806 -0.78362 -0.75345 -0.73623 -0.71857 -0.69060 -0.66760 -0.66163 -0.63079 -0.62807 -0.62489 -0.61768 -0.60333 -0.59972 -0.56724 -0.55687 -0.53584 -0.51780 -0.49734 -0.47815 -0.47154 -0.46674 -0.45060 -0.43998 -0.42308 -0.41562 -0.41040 -0.40342 -0.40177 -0.38956 -0.38804 -0.37855 -0.37679 -0.37144 -0.36635 -0.36163 -0.35270 -0.35153 -0.34838 -0.34531 -0.34455 -0.33736 -0.32959 -0.32691 -0.32188 -0.31918 -0.31125 -0.30882 -0.30778 -0.30294 -0.29658 -0.29602 -0.28963 -0.27849 -0.26997 -0.26265 -0.25994 -0.21900 -0.21559 -0.21395 -0.20306 -0.19024 -0.17036 -0.07512 -0.03035 -0.02291 -0.00565 0.01412 0.03266 0.05204 0.06079 0.08543 0.08739 0.09271 0.09836 0.10004 0.10146 0.10853 0.11023 0.11818 0.12112 0.12128 0.12658 0.13160 0.13358 0.14090 0.14246 0.14754 0.15078 0.15466 0.15664 0.15841 0.16292 0.16485 0.17172 0.17183 0.17568 0.18340 0.18388 0.18575 0.18771 0.19724 0.19888 0.20684 0.21142 0.21842 0.22086 0.22176 0.22580 0.23044 0.23895 0.24334 0.25184 0.25409 0.25587 0.25827 0.26419 0.27053 0.27558 0.27880 0.28147 0.29098 0.29125 0.29426 0.30006 0.30680 0.30715 0.31808 0.32486 0.32606 0.33559 0.33884 0.34174 0.34545 0.34579 0.35886 0.36610 0.36943 0.37077 0.37687 0.37956 0.39074 0.39400 0.39819 0.40018 0.40289 0.40571 0.41277 0.42292 0.43296 0.43686 0.44679 0.45295 0.45478 0.46737 0.47003 0.47414 0.48843 0.50354 0.50899 0.51784 0.52668 0.53358 0.54117 0.54695 0.56429 0.56848 0.57194 0.57556 0.59398 0.61734 0.62045 0.62797 0.62957 0.63130 0.64272 0.64304 0.66456 0.67361 0.70543 0.71629 0.73210 0.75105 0.76268 0.77609 0.78334 0.79747 0.81069 0.82079 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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|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 0.74107 1.22730 0.97855 1.00658 1.08260 0.88414 1.79060 1.79303 1.81115 0.21202 0.21154 0.20922 0.60017 0.63194 0.85852 0.41851 0.46122 0.93553 1.13228 0.85943 0.94353 0.91074 1.00648 1.16006 1.29517 0.25635 0.33571 0.52035 1.13253 0.85917 0.97647 0.84997 1.29173 1.03639 1.04629 0.43809 0.22377 0.38199 1.15918 0.83114 0.81989 0.68632 0.88800 0.94360 1.23244 0.12268 0.04705 0.43223 1.15917 0.83131 0.82423 0.69683 0.81856 1.30101 0.95057 0.07911 0.49890 0.12771 1.17440 0.81393 0.72294 0.53549 0.86227 0.83520 0.85963 -0.00749 0.05368 0.00425 1.17439 0.81395 0.71822 0.55045 0.85466 0.85391 0.84707 0.05100 0.05554 0.00324 1.17438 0.81376 0.74833 0.46124 0.91483 0.89244 0.77662 -0.19716 -0.15968 0.22228 1.17434 0.81382 0.74090 0.44477 0.91526 0.87892 0.80108 -0.18209 -0.21987 0.23208 1.17444 0.81362 0.76110 0.46372 0.74559 0.95561 0.82140 0.05239 0.13299 0.19630 1.17434 0.81373 0.74533 0.64083 0.92573 0.93285 0.76592 0.19425 0.13700 0.25932 1.17435 0.81378 0.74505 0.64837 0.92004 0.93602 0.76519 0.21895 0.18575 0.26291 1.17427 0.81420 0.72400 0.71841 0.89586 0.88909 0.91590 0.17738 0.21474 0.22845 1.17427 0.81425 0.72378 0.71201 0.90217 0.92448 0.87425 0.21064 0.22352 0.17234 1.17427 0.81425 0.72388 0.71164 0.91380 0.91774 0.86918 0.22757 0.22012 0.15881 1.17426 0.81419 0.72361 0.72548 0.90876 0.87011 0.92288 0.19872 0.17919 0.23253 1.17427 0.81426 0.72348 0.71072 0.90631 0.91631 0.87473 0.22051 0.20277 0.15342 1.17427 0.81426 0.72346 0.71042 0.89503 0.91314 0.88934 0.20154 0.20484 0.17034 1.17430 0.81381 0.75076 0.40904 0.90568 0.92140 0.79528 -0.11866 -0.43847 0.19113 1.17434 0.81387 0.74799 0.58360 0.91508 0.94525 0.76025 -0.00222 0.11382 0.22020 1.17439 0.81380 0.73196 0.74041 0.92809 0.81084 0.84572 0.10328 -0.11101 0.29312 1.17453 0.81399 0.78892 0.17783 0.88667 0.85384 0.75025 0.08698 0.00719 0.16439 1.17437 0.81421 0.72703 0.79586 0.80936 0.82356 0.97943 0.12081 0.08818 0.27235 1.17429 0.81447 0.73570 0.67611 0.90878 0.94412 0.82405 0.18892 0.20923 0.11619 0.51887 0.22151 0.51884 0.22169 0.51175 0.26881 0.51172 0.26892 0.51164 0.27035 0.51112 0.27737 0.51160 0.28668 0.50950 0.22920 0.50959 0.22956 0.51114 0.27734 0.51160 0.28636 0.51148 0.26816 0.51127 0.26373 0.51136 0.26355 0.51601 0.28191 0.51046 0.27199 0.50920 0.25326 0.51570 0.28096 0.50924 0.25379 0.51048 0.27228 0.50680 0.22726 0.48289 0.17946 0.51093 0.22366 0.51072 0.21960 0.49791 0.20691 0.51060 0.23032 0.51029 0.26328 0.51262 0.28974 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 S O O N 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 H H H H H 0.146320 -0.420095 -0.236379 -0.162529 -0.287396 0.145708 0.077578 0.352949 0.400788 -0.117173 -0.589297 -0.670405 -0.752286 -0.731715 -0.731261 -0.749747 -0.696784 -0.696642 0.595728 -0.272168 -0.330599 0.295403 -0.605167 -0.591846 0.259619 0.259470 0.219448 0.219364 0.218004 0.211511 0.201722 0.261299 0.260846 0.211518 0.202036 0.220361 0.224994 0.225086 0.202080 0.217552 0.237539 0.203337 0.236974 0.217242 0.265940 0.337650 0.265404 0.269681 0.295175 0.259080 0.226438 0.197646 0.00000 4.98528287e-02 -5.29355360e-01 1.77873796e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1267 -1.3455 0.4521 1.4251 -120.3631 -148.3320 -154.0704 -31.6793 -3.1485 4.5092 20.5587 -7.4101 -13.1486 -31.6793 -3.1485 4.5092 175.2580 64.1728 87.2676 -43.9223 -52.3923 21.7219 13.0816 22.4072 31.1371 11.1406 -9665.8161 -3950.8284 -736.4253 -275.0943 53.4544 384.4270 -249.7024 200.2149 -272.3363 -2593.8563 -1992.0645 -800.4447 20.4836 75.2273 143.5589 0 -1397.3873005 4.183E-9 2.727E-5 15.2849246,-5.5092623,-9.7756623,-23.5527609,-2.3408401,3.3524737 C01 [X(C19H28N2O2S1)] 0.0498528 -0.5293554 0.1778738 @ 0.000048111 -0.000010183 -0.000007040 0.000130670 -0.000024523 -0.000012153 0.000018257 -0.000021166 0.000009355 0.000070863 0.000030901 -0.000022659 -0.000021127 -0.000044027 0.000008981 -0.000011849 -0.000001593 0.000005865 0.000024448 -0.000007915 -0.000078013 0.000055057 -0.000027585 -0.000008137 -0.000009414 0.000011095 0.000051347 -0.000170452 -0.000045318 0.000006791 -0.000003869 -0.000039991 -0.000009594 0.000081186 0.000012980 -0.000023412 -0.000003882 0.000005555 -0.000024209 -0.000020240 -0.000002686 -0.000011787 0.000017323 0.000020203 -0.000021927 0.000028175 0.000006750 0.000013964 -0.000033029 0.000030690 0.000016976 -0.000009986 0.000033008 0.000012144 -0.000030135 0.000050533 0.000025377 -0.000000320 0.000041551 -0.000010149 -0.000061100 -0.000068627 0.000002639 -0.000021916 0.000056940 0.000001117 -0.000034837 -0.000022009 0.000007695 0.000006835 0.000000562 0.000004873 0.000001879 -0.000003881 0.000005341 -0.000011180 0.000001581 0.000003584 0.000009372 0.000008529 -0.000009822 0.000005862 -0.000003208 -0.000005192 -0.000000602 0.000004974 -0.000000989 -0.000001433 0.000010054 -0.000008835 0.000011102 0.000009182 -0.000003359 0.000006126 0.000006151 -0.000008368 -0.000012927 0.000006570 -0.000005139 -0.000003752 -0.000003590 -0.000005732 -0.000011871 -0.000001177 -0.000003314 -0.000004003 -0.000006975 0.000012729 0.000001337 -0.000001145 0.000014089 -0.000006129 -0.000011545 0.000006345 -0.000007319 -0.000009081 0.000001664 0.000007737 -0.000014614 0.000012769 -0.000002374 0.000002427 0.000017928 0.000000411 0.000010279 0.000002353 -0.000013781 -0.000002373 -0.000004123 0.000015250 0.000000997 0.000012508 -0.000000057 -0.000012929 0.000015838 -0.000009042 0.000014815 -0.000004131 -0.000005267 0.000002811 -0.000001137 -0.000002357 0.000001841 0.000001059 -0.000006645 0.000013980 0.000011917 0.000000345 -0.000002175 0.000001567 -0.000004674 -0.000007300 0.000004009 -0.000004780 0.000000654 -0.000001604 320.2804999999998 AuxInfo=1/0/N:13,14,15,16,17,18,24,11,12,20,23,19,8,9,21,10,22,6,7,5,4,2,3,1/E:(1,2,3,4,5,6)(8,9)(13,14)(18,19)/CRV:8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,23.1/rA:52SOO1NNCCC3C3C3C3C3CCCCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s6;s7;s2s8s9;s8;s9;s6;s6;s6;s7;s7;s7;s11s12;s19;s1s20;s3s4s21;s1s4;s5;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s20;s2;s23;s23;s5;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000131510 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C19H28N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 320.2804999999998 0 1 AuxInfo=1/0/N:13,14,15,16,17,18,24,11,12,20,23,19,8,9,21,10,22,6,7,5,4,2,3,1/E:(1,2,3,4,5,6)(8,9)(13,14)(18,19)/CRV:8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,23.1/rA:52SOO1NNCCC3C3C3C3C3CCCCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s6;s7;s2s8s9;s8;s9;s6;s6;s6;s7;s7;s7;s11s12;s19;s1s20;s3s4s21;s1s4;s5;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s20;s2;s23;s23;s5;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23533.inp" -scrdir="/scratch/" chk=000131510-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 000131510 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 32 16 16 14 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 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000303 0.000073 0.093326 0.023776 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.673492e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2233.0522219273 304 700 304 94 94 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 C19H28N2O2S 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 0 320.2804999999998 AuxInfo=1/0/N:13,14,15,16,17,18,24,11,12,20,23,19,8,9,21,10,22,6,7,5,4,2,3,1/E:(1,2,3,4,5,6)(8,9)(13,14)(18,19)/CRV:8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,23.1/rA:52SOO1NNCCC3C3C3C3C3CCCCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s6;s7;s2s8s9;s8;s9;s6;s6;s6;s7;s7;s7;s11s12;s19;s1s20;s3s4s21;s1s4;s5;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s20;s2;s23;s23;s5;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3379491 0.1095391 0.0868449 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20910 NPrTT= 103872 LenC2= 17188 LenP2D= 51781. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 2.42D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 290 290 290 290 292 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1396.75748490996 -1396.14370596278 0.613778947176 -1396.89576644913 -0.752060486347 -1397.27135173092 -0.375585281789 -1397.33146663099 -0.060114900074 -1397.38414847460 -0.052681843603 -1397.38627245157 -0.002123976970 -1397.38684461008 -0.000572158514 -1397.38691812716 -0.000073517077 -1397.38692398081 -0.000005853650 -1397.38724340285 -0.000319422042 -1397.38724866507 -0.000005262222 -1397.38724525027 0.000003414805 -1397.38724941506 -0.000004164796 -1397.38724957362 -0.000000158562 -1397.38724958092 -0.000000007292 -1397.38724958123 -0.000000000315 -1397.38724958129 -0.000000000060 -1397.38724958137 -0.000000000074 -1397.38724958 19 1.391222320034e+03 -7.738314518647e+03 2.716652727104e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300058 IEndB= 300058 NGot= 402653184 MDV= 402462487 LenX= 402462487 LenY= 402369630 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= 402652356 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= 700000000 NMat= 159 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.97D-14 1.00D-09 XBig12= 1.21D+03 2.96D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.97D-14 1.00D-09 XBig12= 2.93D+02 3.05D+00. 156 vectors produced by pass 2 Test12= 1.97D-14 1.00D-09 XBig12= 7.68D-01 7.57D-02. 156 vectors produced by pass 3 Test12= 1.97D-14 1.00D-09 XBig12= 4.28D-04 2.17D-03. 92 vectors produced by pass 4 Test12= 1.97D-14 1.00D-09 XBig12= 3.32D-08 1.50D-05. 12 vectors produced by pass 5 Test12= 1.97D-14 1.00D-09 XBig12= 3.21D-12 2.37D-07. 2 vectors produced by pass 6 Test12= 1.97D-14 1.00D-09 XBig12= 1.73D-15 2.99D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 730 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 282.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 424.729 -10.044 267.081 1.991 1.757 156.328 764.266 -21.625 508.796 15.412 8.969 252.544 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9526.400S 2017-07-16T12:11:28.000+02:00 -88.10228 -18.79063 -18.72887 -14.06222 -14.02797 -9.99926 -9.97226 -9.96432 -9.93614 -9.93520 -9.92606 -9.91460 -9.91183 -9.90928 -9.90843 -9.90614 -9.89962 -9.89744 -9.89696 -9.89644 -9.89053 -9.87315 -9.86580 -9.86556 -7.70335 -5.72618 -5.72217 -5.71241 -0.97075 -0.95645 -0.90714 -0.79805 -0.78362 -0.75345 -0.73622 -0.71857 -0.69059 -0.66760 -0.66163 -0.63079 -0.62807 -0.62489 -0.61768 -0.60333 -0.59972 -0.56724 -0.55687 -0.53584 -0.51780 -0.49734 -0.47814 -0.47154 -0.46673 -0.45059 -0.43998 -0.42308 -0.41561 -0.41040 -0.40343 -0.40177 -0.38957 -0.38804 -0.37855 -0.37680 -0.37144 -0.36634 -0.36163 -0.35270 -0.35152 -0.34838 -0.34531 -0.34455 -0.33736 -0.32959 -0.32691 -0.32188 -0.31918 -0.31125 -0.30882 -0.30778 -0.30294 -0.29658 -0.29601 -0.28963 -0.27849 -0.26997 -0.26264 -0.25994 -0.21899 -0.21560 -0.21394 -0.20304 -0.19022 -0.17035 -0.07511 -0.03036 -0.02290 -0.00564 0.01413 0.03266 0.05205 0.06080 0.08542 0.08741 0.09272 0.09836 0.10005 0.10146 0.10853 0.11024 0.11821 0.12112 0.12128 0.12665 0.13161 0.13361 0.14091 0.14249 0.14754 0.15079 0.15466 0.15667 0.15841 0.16294 0.16484 0.17175 0.17183 0.17568 0.18340 0.18390 0.18575 0.18771 0.19725 0.19884 0.20684 0.21139 0.21841 0.22085 0.22177 0.22580 0.23046 0.23904 0.24333 0.25185 0.25411 0.25587 0.25829 0.26418 0.27055 0.27561 0.27880 0.28145 0.29103 0.29124 0.29428 0.30007 0.30682 0.30715 0.31806 0.32486 0.32606 0.33555 0.33885 0.34169 0.34546 0.34577 0.35885 0.36610 0.36941 0.37069 0.37686 0.37955 0.39077 0.39400 0.39822 0.40014 0.40290 0.40571 0.41275 0.42294 0.43300 0.43683 0.44679 0.45295 0.45481 0.46735 0.47005 0.47406 0.48850 0.50357 0.50904 0.51785 0.52672 0.53358 0.54120 0.54696 0.56433 0.56854 0.57201 0.57560 0.59413 0.61736 0.62049 0.62801 0.62960 0.63134 0.64278 0.64305 0.66461 0.67361 0.70546 0.71634 0.73211 0.75110 0.76272 0.77613 0.78347 0.79749 0.81071 0.82079 0.83333 0.84797 0.87488 0.88247 0.90040 0.91325 0.92970 0.93478 0.95142 0.95331 0.97372 0.97706 0.98087 0.99330 1.00810 1.01536 1.03317 1.04549 1.05152 1.05865 1.06145 1.07790 1.08019 1.08947 1.10141 1.10481 1.11337 1.12151 1.12423 1.12672 1.14532 1.14728 1.15753 1.17179 1.17232 1.18520 1.19602 1.20354 1.20734 1.21440 1.23888 1.24573 1.26917 1.28263 1.28781 1.30660 1.31440 1.35188 1.37534 1.38543 1.39967 1.44327 1.51726 1.55450 1.70376 1.78035 5.11653 5.16225 5.28350 7.50960 22.32715 22.47728 22.50783 22.53407 22.54675 22.57619 22.59630 22.61823 22.63368 22.64759 22.65226 22.65981 22.66534 22.70395 22.72505 22.74746 22.78017 22.79444 22.84569 31.43573 31.48293 41.54884 41.56631 191.77593 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 S O O N 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 H H H H H 0.146186 -0.420198 -0.236398 -0.162531 -0.287386 0.146039 0.077602 0.352677 0.400740 -0.116805 -0.589456 -0.670631 -0.752275 -0.731767 -0.731354 -0.749776 -0.696792 -0.696673 0.595873 -0.272133 -0.330484 0.295491 -0.605085 -0.591931 0.259644 0.259577 0.219405 0.219377 0.217999 0.211541 0.201752 0.261252 0.260805 0.211535 0.202040 0.220380 0.224994 0.225102 0.202057 0.217564 0.237560 0.203315 0.236983 0.217266 0.265937 0.337644 0.265382 0.269631 0.295154 0.259074 0.226449 0.197647 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 S O O N N C C C C C C C C C C C C C C C C C C C 0.146186 -0.082553 -0.236398 -0.162531 0.007767 0.146039 0.077602 0.352677 0.400740 -0.116805 -0.329812 -0.411055 -0.095494 -0.057222 -0.056973 -0.079299 -0.039611 -0.039108 0.595873 -0.006196 -0.330484 0.295491 -0.070072 0.091239 0.00000 -1.06678263e-01 4.88825464e-01 2.53705867e-01 4.24728709e+02 -1.00441895e+01 2.67081127e+02 1.99068290e+00 1.75724970e+00 1.56328178e+02 -9.4590 -5.8308 -2.8781 -0.0003 0.0007 0.0022 14.8632 25.6221 31.2837 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 9.5646 25.4107 31.1692 47.3647 58.9654 67.4863 72.2937 73.8218 107.4001 120.8303 136.5346 147.5667 152.8855 153.7623 159.3378 185.3130 201.8055 204.5281 212.7855 228.6307 240.8556 260.3194 284.6576 287.9220 305.2027 310.1545 333.8903 338.3048 339.1622 344.8300 351.1032 376.3982 378.3622 383.5584 396.1231 404.3044 432.3895 439.9472 451.2324 467.6173 493.3685 510.5947 529.7410 576.3810 583.8745 619.7691 635.0701 648.2217 676.9027 706.3695 712.1655 749.3945 769.5199 786.0560 802.9636 870.1786 888.0215 889.3319 891.7082 914.2555 922.1158 922.6332 928.9103 931.8651 948.3156 948.5196 950.7444 974.1418 1002.7950 1023.0206 1025.3791 1028.0943 1032.2318 1104.1148 1107.8715 1113.5807 1142.7125 1145.4840 1163.2019 1174.3024 1196.7728 1200.3553 1203.2957 1208.6055 1223.0035 1242.2327 1242.7864 1254.9445 1294.6024 1300.8684 1325.0615 1341.7308 1369.1847 1372.9685 1381.1592 1385.2146 1390.8251 1398.1939 1414.4058 1427.4462 1428.9502 1439.6944 1451.2445 1456.7151 1458.9996 1460.4095 1468.0270 1474.4416 1475.7860 1477.1076 1477.1983 1479.0794 1488.5575 1491.6331 1493.5735 1495.3900 1503.6843 1507.5797 1583.5893 1602.2994 1615.5415 1634.6541 2911.3215 2971.6862 2974.5740 2975.8067 2976.9359 2980.1330 2981.7415 2996.2392 3041.6598 3058.8243 3061.1664 3061.4751 3063.2692 3064.1295 3070.7642 3073.6804 3075.0166 3077.6188 3080.1578 3083.5890 3084.1659 3096.1772 3110.8952 3115.9827 3160.3519 3179.4287 3525.3866 3598.4629 3.7044 4.8466 3.3441 3.5042 4.6441 3.4824 3.0092 3.5248 2.0238 3.2825 2.8027 2.1615 2.6602 1.0960 3.2102 1.4488 2.0717 1.2987 1.3390 3.4275 1.2004 1.9734 3.1305 2.0206 2.9922 2.5395 4.6761 1.5153 2.2922 1.6114 1.3121 2.5361 3.5914 4.1278 2.7627 2.1138 2.7965 3.3415 12.0610 4.4457 4.0366 2.9881 2.8482 4.4516 4.4358 4.0609 3.0893 6.7184 5.1181 7.4969 5.9612 4.9314 6.1186 3.5474 3.0937 4.4174 2.5776 1.6823 1.4402 1.7161 1.6374 1.3438 1.6921 1.6741 1.2732 1.2091 1.4417 3.5150 2.9577 1.4359 1.4119 1.3801 1.3819 3.1947 5.0455 1.3815 1.1876 1.5322 3.0300 1.8790 2.6721 2.8770 2.9422 3.0812 3.3404 1.7987 2.3946 2.1886 2.3330 1.4658 2.3781 2.6728 1.1861 1.2420 1.3867 2.8884 1.1636 1.2419 1.2360 1.8857 1.3797 2.6653 1.1585 1.0485 1.0520 1.0575 1.0635 1.0680 1.0557 1.1230 1.0585 1.0556 1.1297 1.0522 1.0609 1.0789 1.0627 1.0640 6.0531 5.7464 8.7878 8.1246 1.0520 1.0353 1.0359 1.0368 1.0354 1.0375 1.0362 1.0530 1.0801 1.0981 1.1000 1.1124 1.0977 1.0993 1.0998 1.0985 1.0991 1.1008 1.0864 1.0997 1.0993 1.1010 1.0978 1.0967 1.0900 1.0896 1.0776 1.0648 0.0002 0.0018 0.0019 0.0046 0.0095 0.0093 0.0093 0.0113 0.0138 0.0282 0.0308 0.0277 0.0366 0.0153 0.0480 0.0293 0.0497 0.0320 0.0357 0.1056 0.0410 0.0788 0.1495 0.0987 0.1642 0.1439 0.3071 0.1022 0.1554 0.1129 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9.8140 42.6336 2.9649 0.0650 6.7226 5.8028 2.0825 18.2819 19.4408 3.3669 5.1522 10.1769 1.0171 14.3857 1.6966 7.5484 8.1647 1.4939 26.6711 0.3908 4.4620 8.8601 17.4195 0.4082 9.6395 20.8748 4.7876 10.6495 7.3685 0.5810 6.6580 6.9128 11.2644 6.7187 13.5394 4.3873 0.0264 0.3422 0.5204 4.0622 3.5075 4.3393 3.1696 0.7947 27.0171 8.0058 22.5254 0.8293 5.6068 0.3689 0.8593 125.2570 106.6281 17.9618 2.0214 117.2114 211.4715 27.1133 2.3132 7.9122 8.1045 23.6126 67.9241 15.5583 2.8221 38.6420 28.7441 5.8839 35.4552 170.5834 24.0135 15.5787 4.3619 20.4090 18.7299 37.4571 44.7392 57.7776 36.6431 113.0869 7.3337 0.1339 0.1282 10.6312 3.6695 1.5735 3.5800 0.9422 2.1860 2.1446 2.8675 10.9375 8.6466 31.1757 26.4896 17.5518 1.6346 69.2692 161.9550 29.5919 117.3837 18.7735 19.1448 47.7633 41.9991 60.6120 19.2352 67.3255 30.6195 3.8179 8.2397 20.1346 72.6204 9.1060 43.8359 115.8307 24.7187 0.8186 1.1991 44.2608 87.6299 25.1218 4.4647 16.5062 4.8930 7.1056 3.5498 116.7294 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 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