Gaussian 09 GINC-KIMIK2027 CBGUSER 000283149 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 450.2199999999997 0 1 AuxInfo=1/0/N:29,28,27,22,23,16,17,25,26,18,20,21,14,15,11,24,19,13,9,10,8,7,12,1,6,4,5,3,2/E:(8,9)(11,12)(26,27)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,26.1,27.1/rA:49BrSOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s6;s7;s8;s9;s6;s3s10s11;s2;s7;s8;s9;s10;s14;s1s15s18;s13;s13;s16;s17s22;;s20s24;s21s24;s3;s24;s27;s11;s14;s15;s16;s17;s18;s20;s21;s22;s23;s25;s26;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25210.inp" -scrdir="/scratch/" chk=000283149.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000283149 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 79 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 2 3 3 6 6 7 7 8 8 9 9 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 18 20 20 21 21 22 22 23 24 24 24 25 26 27 27 27 28 28 28 29 29 29 19 4 5 6 13 12 27 7 11 8 14 9 15 10 16 12 17 12 30 20 21 18 31 19 32 22 33 23 34 19 35 25 36 26 37 23 38 39 25 26 28 40 41 29 42 43 44 45 46 47 48 49 1.9105 1.4487 1.4445 1.7382 1.7154 1.3943 1.4675 1.4345 1.4345 1.4163 1.4105 1.4793 1.4079 1.4078 1.41 1.471 1.408 1.3505 1.0987 1.4008 1.4006 1.392 1.0998 1.3921 1.0932 1.3937 1.0905 1.3926 1.0933 1.3976 1.0918 1.3936 1.097 1.3942 1.0961 1.4001 1.0891 1.0883 1.4067 1.4062 1.4913 1.0885 1.0886 1.5156 1.1027 1.1033 1.102 1.0991 1.0992 1.0954 1.1001 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 6 12 2 2 7 6 6 8 7 7 9 8 8 10 9 9 12 6 6 12 3 3 10 2 2 20 7 7 18 8 8 19 9 9 22 10 10 23 14 14 19 1 1 15 13 13 25 13 13 26 16 16 23 17 17 22 25 25 26 20 20 24 21 21 24 3 3 3 29 29 42 24 24 24 44 44 45 27 27 27 47 47 48 2 2 2 2 2 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 5 6 13 6 13 13 27 7 11 11 8 14 14 9 15 15 10 16 16 12 17 17 12 30 30 10 11 11 20 21 21 18 31 31 19 32 32 22 33 33 23 34 34 19 35 35 15 18 18 25 36 36 26 37 37 23 38 38 22 39 39 26 28 28 24 40 40 24 41 41 29 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 119.8827 107.097 109.5196 105.2081 110.7526 102.8534 114.2972 124.216 118.2334 116.3519 121.126 118.7808 120.0797 123.6717 118.4738 117.8212 123.3002 117.9892 118.7054 122.5064 119.8528 117.527 122.3984 115.9159 121.632 117.2441 115.1739 127.1039 120.0492 120.1509 119.7996 120.6484 120.1036 119.2472 120.3534 119.4488 120.1977 120.9865 119.6333 119.3776 120.7383 118.7349 120.5238 118.9595 120.0022 121.0328 119.3281 119.3333 121.3379 120.2618 119.9519 119.785 120.2212 120.1445 119.6333 120.053 119.9562 119.9908 119.6201 120.2155 120.1621 119.5412 120.2393 120.214 120.0727 119.8711 120.0562 120.1027 119.8262 120.0711 103.294 109.2381 107.534 113.1261 112.9871 110.2422 110.6246 112.6282 112.5471 106.9016 106.8972 106.8938 111.4564 110.9334 111.4863 108.045 108.2769 106.4373 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 13 13 4 4 5 5 6 6 27 27 12 12 12 2 2 11 11 2 2 7 7 6 6 14 14 6 6 8 8 7 7 15 15 7 7 9 9 8 8 16 16 8 8 10 10 9 9 17 17 9 9 12 12 6 6 30 30 2 2 21 21 2 2 20 20 7 7 31 31 8 8 32 32 9 9 33 33 10 10 34 34 14 14 35 35 13 13 36 36 13 13 37 37 16 16 38 38 26 26 28 28 25 25 28 28 25 25 25 26 26 26 3 3 3 42 42 42 43 43 43 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 27 6 6 6 6 6 6 13 13 13 13 13 13 12 12 27 27 27 7 7 7 7 11 11 11 11 8 8 8 8 14 14 14 14 9 9 9 9 15 15 15 15 10 10 10 10 16 16 16 16 12 12 12 12 17 17 17 17 12 12 12 12 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 19 19 19 19 25 25 25 25 26 26 26 26 23 23 23 23 25 25 25 25 26 26 26 26 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 7 11 7 11 7 11 20 21 20 21 20 21 10 11 29 42 43 8 14 8 14 12 30 12 30 9 15 9 15 18 31 18 31 10 16 10 16 19 32 19 32 12 17 12 17 22 33 22 33 3 11 3 11 23 34 23 34 3 10 3 10 25 36 25 36 26 37 26 37 19 35 19 35 1 18 1 18 23 38 23 38 22 39 22 39 1 15 1 15 24 40 24 40 24 41 24 41 17 39 17 39 20 40 20 40 21 41 21 41 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 -29.9287 137.079 -158.5224 8.4853 85.4592 -107.5331 12.6086 -167.1757 147.0043 -32.7799 -101.021 79.1947 67.585 -119.7776 -175.2359 -54.5789 65.0625 -135.7466 45.5906 57.0236 -121.6391 133.353 -44.0192 -58.6209 124.0068 7.8806 -174.2664 -173.4739 4.3792 176.4458 -3.8814 -2.2313 177.4415 -44.8437 135.9935 137.2902 -41.8726 -3.3089 176.6556 174.6708 -5.3646 7.189 -176.7869 -173.6538 2.3703 177.323 -3.2608 -1.8792 177.537 -153.4572 34.9043 30.4312 -141.2073 -1.1402 179.4896 175.0791 -4.2911 -176.2087 -4.4217 1.0153 172.8023 -179.972 -0.3883 -0.1869 179.3967 179.9718 0.3497 0.187 -179.4351 -1.0636 179.7748 179.2608 0.0993 -179.6517 0.0466 0.384 -179.9177 0.1172 -179.8928 -179.3005 0.6895 -0.646 179.8997 178.713 -0.7414 -178.1267 2.1751 1.0259 -178.6723 -0.0487 179.8765 -179.6331 0.2922 0.0486 -179.9684 179.6727 -0.3443 1.1575 -179.3878 -178.8325 0.6221 0.2829 -179.6422 179.4315 -0.4936 -0.2829 179.7341 -179.4317 0.5853 -90.5436 29.0226 149.9501 88.5992 -151.8346 -30.9071 -174.5277 -54.0835 64.3518 67.499 -172.0569 -53.6215 -58.6468 61.7973 -179.7673 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 274 294 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 49 49 49 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= 23653 NPrTT= 119481 LenC2= 20546 LenP2D= 62430. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 339 RedAO= T EigKep= 4.06D-04 NBF= 339 NBsUse= 339 1.00D-06 EigRej= -1.00D+00 NBFU= 339 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 274 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00180 0.00414 0.00509 0.00563 0.00779 0.00899 0.01153 0.01335 0.01555 0.01672 0.01709 0.01809 0.01856 0.01886 0.01921 0.01988 0.01998 0.02029 0.02040 0.02060 0.02076 0.02081 0.02084 0.02089 0.02102 0.02122 0.02123 0.02130 0.02136 0.02139 0.02152 0.02163 0.02165 0.02181 0.02271 0.02469 0.02572 0.02886 0.03190 0.04089 0.05446 0.05587 0.05770 0.05854 0.07150 0.07314 0.07494 0.10145 0.11266 0.11681 0.13499 0.15461 0.15863 0.15947 0.15970 0.15991 0.15995 0.15998 0.15998 0.16000 0.16000 0.16005 0.16010 0.16013 0.16034 0.16058 0.16111 0.16134 0.16256 0.16880 0.17910 0.18967 0.20724 0.21912 0.22003 0.22038 0.22316 0.22586 0.22759 0.22956 0.23450 0.23766 0.24190 0.24491 0.24734 0.24986 0.24999 0.25030 0.25085 0.26773 0.28403 0.29619 0.30886 0.33247 0.33357 0.33385 0.33487 0.33693 0.33739 0.33773 0.33825 0.33903 0.34014 0.34032 0.34120 0.34212 0.34415 0.34466 0.34620 0.34706 0.34919 0.34933 0.34977 0.35006 0.35518 0.36568 0.37057 0.37853 0.39474 0.40223 0.41213 0.41388 0.41703 0.41821 0.42200 0.43842 0.44911 0.44959 0.45085 0.45217 0.45351 0.45845 0.46013 0.46133 0.46558 0.46596 0.46827 0.50239 0.50473 0.54062 0.97164 RFO step: Lambda=-4.23814620D-08. 1 2 0.00132050 0.00000077 0.00000047 0.00000014 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 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 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 3.70397 3.12365 3.11595 4.57769 3.59711 2.65781 2.83209 2.66211 2.58142 2.72706 2.70494 2.82414 2.69349 2.72225 2.69436 2.77887 2.70329 2.64442 2.07421 2.65508 2.65637 2.65019 2.06623 2.65384 2.06507 2.65887 2.06716 2.65136 2.06764 2.66808 2.06526 2.67031 2.06922 2.66871 2.06922 2.67208 2.06908 2.06900 2.68358 2.68522 2.86922 2.07189 2.07230 2.88159 2.09198 2.09210 2.09249 2.08556 2.08696 2.08835 2.08440 2.08580 2.11584 1.79347 1.82899 1.80985 1.83805 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-0.56199 2.60152 2.63048 -0.48920 -0.08374 3.03835 3.01106 -0.15004 0.15094 -3.07861 -3.01257 0.04107 3.08314 -0.09987 -0.03828 3.06190 -2.88511 0.44282 0.34188 -2.61337 -0.01481 -3.09653 3.04661 -0.03511 2.96384 -0.35779 -0.12606 2.83550 3.13550 -0.03814 0.00234 3.11188 -3.13676 0.03658 -0.00359 -3.11344 -0.02116 -3.13692 3.11171 -0.00406 3.13618 -0.00114 0.01397 -3.12335 0.00739 3.12992 -3.09301 0.02952 -0.01684 -3.12346 3.06362 -0.04299 -3.08257 0.05473 0.03306 -3.11282 -0.00118 3.13315 -3.11021 0.02412 0.00374 -3.13146 3.11301 -0.02219 0.02070 3.12712 -3.10169 0.00473 0.00139 -3.13292 3.11433 -0.01998 -0.00270 3.13248 -3.11571 0.01947 -1.67388 0.41284 2.52721 1.43852 -2.75794 -0.64357 -3.08795 -0.99870 1.09983 1.09612 -3.09782 -0.99929 -1.04343 1.04582 -3.13884 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000009 0.006036 0.001321 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.545028e-08 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 1 2 2 2 2 3 3 6 6 7 7 8 8 9 9 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 18 20 20 21 21 22 22 23 24 24 24 25 26 27 27 27 28 28 28 29 29 29 19 4 5 6 13 12 27 7 11 8 14 9 15 10 16 12 17 12 30 20 21 18 31 19 32 22 33 23 34 19 35 25 36 26 37 23 38 39 25 26 28 40 41 29 42 43 44 45 46 47 48 49 1.9601 1.653 1.6489 2.4224 1.9035 1.4065 1.4987 1.4087 1.366 1.4431 1.4314 1.4945 1.4253 1.4406 1.4258 1.4705 1.4305 1.3994 1.0976 1.405 1.4057 1.4024 1.0934 1.4043 1.0928 1.407 1.0939 1.403 1.0941 1.4119 1.0929 1.4131 1.095 1.4122 1.095 1.414 1.0949 1.0949 1.4201 1.421 1.5183 1.0964 1.0966 1.5249 1.107 1.1071 1.1073 1.1036 1.1044 1.1051 1.103 1.1038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 4 5 5 6 12 2 2 7 6 6 8 7 7 9 8 8 10 9 9 12 6 6 12 3 3 10 2 2 20 7 7 18 8 8 19 9 9 22 10 10 23 14 14 19 1 1 15 13 13 25 13 13 26 16 16 23 17 17 22 25 25 26 20 20 24 21 21 24 3 3 3 29 29 42 24 24 24 44 44 45 27 27 27 47 47 48 2 2 2 2 2 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 5 6 13 6 13 13 27 7 11 11 8 14 14 9 15 15 10 16 16 12 17 17 12 30 30 10 11 11 20 21 21 18 31 31 19 32 32 22 33 33 23 34 34 19 35 35 15 18 18 25 36 36 26 37 37 23 38 38 22 39 39 26 28 28 24 40 40 24 41 41 29 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 121.2286 102.7581 104.7934 103.6967 105.3125 120.2422 116.9422 108.6162 108.6809 126.5238 128.7286 111.8706 119.3584 125.1639 117.2759 117.4995 125.1812 117.3991 117.4084 124.8694 119.0935 115.8602 130.0796 114.2631 115.5999 117.9221 113.915 127.3979 118.507 118.4754 123.016 122.2208 116.6938 121.0836 121.4701 119.573 118.9477 122.6847 118.9061 118.3681 121.992 117.8845 120.0346 117.7315 120.8946 121.357 118.9115 119.4727 121.6153 117.9713 120.2323 121.7699 117.9336 120.1712 121.8693 119.582 119.8283 120.5805 119.1896 120.1185 120.6611 118.663 120.7711 120.5452 121.1869 119.2837 119.5281 121.2288 119.2644 119.5058 106.9578 109.696 107.2762 112.0993 111.7741 108.8989 110.7641 111.6405 111.5901 107.3394 107.1569 108.1384 109.9637 110.5204 111.0896 108.4526 108.4476 108.2917 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 5 13 13 4 4 5 5 6 6 27 27 12 12 12 2 2 11 11 2 2 7 7 6 6 14 14 6 6 8 8 7 7 15 15 7 7 9 9 8 8 16 16 8 8 10 10 9 9 17 17 9 9 12 12 6 6 30 30 2 2 21 21 2 2 20 20 7 7 31 31 8 8 32 32 9 9 33 33 10 10 34 34 14 14 35 35 13 13 36 36 13 13 37 37 16 16 38 38 26 26 28 28 25 25 28 28 25 25 25 26 26 26 3 3 3 42 42 42 43 43 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 6 6 6 6 6 6 13 13 13 13 13 13 12 12 27 27 27 7 7 7 7 11 11 11 11 8 8 8 8 14 14 14 14 9 9 9 9 15 15 15 15 10 10 10 10 16 16 16 16 12 12 12 12 17 17 17 17 12 12 12 12 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 19 19 19 19 25 25 25 25 26 26 26 26 23 23 23 23 25 25 25 25 26 26 26 26 28 28 28 28 28 28 29 29 29 29 29 29 29 29 7 11 7 11 7 11 20 21 20 21 20 21 10 11 29 42 43 8 14 8 14 12 30 12 30 9 15 9 15 18 31 18 31 10 16 10 16 19 32 19 32 12 17 12 17 22 33 22 33 3 11 3 11 23 34 23 34 3 10 3 10 25 36 25 36 26 37 26 37 19 35 19 35 1 18 1 18 23 38 23 38 22 39 22 39 1 15 1 15 24 40 24 40 24 41 24 41 17 39 17 39 20 40 20 40 21 41 21 41 44 45 46 44 45 46 47 48 49 47 48 49 47 48 -57.168 161.8604 175.7958 34.8241 58.6203 -82.3514 26.7007 -153.7505 155.6236 -24.8277 -88.0299 91.5189 68.1894 -121.082 -170.2346 -48.4377 69.7014 -112.1189 70.3012 19.9522 -157.6277 118.4254 -64.4896 -13.6215 163.4635 12.0338 -170.8785 -170.5432 6.5445 174.1339 -5.3872 -3.7001 176.7788 -32.1959 149.0623 150.7223 -28.0195 -4.7902 174.0931 172.5259 -8.5908 8.6567 -176.3865 -172.6016 2.3552 176.6457 -5.7261 -2.1959 175.4323 -165.3288 25.355 19.5681 -149.7481 -0.8472 -177.4171 174.5557 -2.0143 169.8406 -20.482 -7.2126 162.4647 179.6609 -2.1762 0.1339 178.2968 -179.7332 2.0837 -0.2061 -178.3891 -1.204 -179.7309 178.2964 -0.2305 179.6902 -0.0672 0.8001 -178.9574 0.4229 179.3294 -177.2174 1.689 -0.9691 -178.9637 175.5288 -2.4658 -176.627 3.1292 1.8927 -178.3512 -0.0665 179.515 -178.1996 1.382 0.2132 -179.419 178.3636 -1.2686 1.1894 179.1729 -177.7086 0.2749 0.0775 -179.5031 178.4341 -1.1464 -0.1529 179.4784 -178.5135 1.1179 -95.8656 23.6941 144.8383 82.4601 -157.9802 -36.836 -176.9054 -57.2005 63.033 62.8229 -177.4721 -57.2386 -59.7676 59.9373 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 450.2199999999997 AuxInfo=1/0/N:29,28,27,22,23,16,17,25,26,18,20,21,14,15,11,24,19,13,9,10,8,7,12,1,6,4,5,3,2/E:(8,9)(11,12)(26,27)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,26.1,27.1/rA:49BrSOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s6;s7;s8;s9;s6;s3s10s11;s2;s7;s8;s9;s10;s14;s1s15s18;s13;s13;s16;s17s22;;s20s24;s21s24;s3;s24;s27;s11;s14;s15;s16;s17;s18;s20;s21;s22;s23;s25;s26;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.276678 0.000000 8.039501 4.914562 0.000000 6.866262 1.448665 6.065351 0.000000 8.463940 1.444487 4.661522 2.504061 0.000000 6.129461 1.738207 3.669512 2.569160 2.534800 0.000000 4.698091 2.807763 4.349672 3.050058 3.869897 1.434535 0.000000 4.187480 3.989650 4.307463 4.380280 5.003337 2.482775 1.416273 0.000000 5.321103 4.454555 3.713813 5.216899 5.267012 2.982759 2.552874 1.479263 0.000000 6.517178 4.457154 2.446594 5.501805 4.890485 3.008121 3.167469 2.541012 1.407782 0.000000 6.847475 2.727291 2.317309 3.762746 2.805632 1.434463 2.437705 3.047056 3.118867 2.526753 0.000000 6.956569 3.863346 1.394325 4.962872 3.968035 2.440790 3.039283 3.014443 2.524159 1.470992 1.350491 0.000000 7.727117 1.715407 5.525913 2.588804 2.604835 2.700111 3.529063 4.300966 4.409405 4.525752 3.674063 4.404363 0.000000 4.166228 3.265278 5.536744 2.839330 4.395367 2.448639 1.410513 2.449052 3.828127 4.550443 3.523117 4.318899 4.200645 0.000000 2.862390 5.165271 5.432416 5.267259 6.263342 3.750666 2.426790 1.407905 2.472738 3.681277 4.334993 4.255369 5.479748 2.796086 0.000000 5.505986 5.489816 4.852700 6.197996 6.395169 4.219232 3.689624 2.476707 1.410010 2.424207 4.473701 3.792968 5.070682 4.818160 2.936164 0.000000 7.621280 5.517244 2.836246 6.685785 5.796136 4.267266 4.538754 3.816534 2.436738 1.408011 3.665806 2.461863 5.306698 5.931868 4.820508 2.786396 0.000000 2.866970 4.621873 6.461031 4.073610 5.786805 3.731069 2.434924 2.830467 4.305266 5.270614 4.691129 5.267205 5.379312 1.391965 2.432035 5.055294 6.615417 0.000000 1.910521 5.408706 6.391659 5.134845 6.577328 4.220113 2.787813 2.429159 3.759506 4.899240 4.997416 5.217867 5.921220 2.403070 1.392059 4.262744 6.128998 1.397597 0.000000 7.493472 2.703923 6.712265 2.918609 3.823484 3.603780 3.979165 4.641586 4.904648 5.359850 4.802471 5.482232 1.400760 4.373241 5.571045 5.297733 6.145090 5.320304 5.854026 0.000000 8.670465 2.705116 5.255221 3.870744 3.021518 3.382328 4.378852 4.892287 4.569146 4.372266 3.905612 4.332822 1.400556 5.313667 6.175358 5.110124 4.803698 6.490667 6.853934 2.423557 0.000000 6.776098 6.367336 5.056756 7.255580 7.098117 5.181693 4.908467 3.770137 2.440047 2.804254 5.193311 4.270772 5.766491 6.129674 4.277779 1.393667 2.413855 6.437444 5.629472 6.079692 5.473456 0.000000 7.735851 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AuxInfo=1/0/N:29,27,22,23,16,17,18,14,15,11,19,9,10,8,7,12,1,6,3;28,25,26,20,21,24,13,4,5,2/E:;(2,3)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:49BrS3OO1O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;;s6;s7;s8;s9;s6;s3s10s11;s2;s7;s8;s9;s10;s14;s1s15s18;s13;s13;s16;s17s22;;s20s24;s21s24;s3;s24;s27;s11;s14;s15;s16;s17;s18;s20;s21;s22;s23;s25;s26;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.383051 0.000000 8.595789 5.233911 0.000000 6.940504 1.652966 6.598712 0.000000 8.901790 1.648890 5.067773 2.877028 0.000000 6.168909 2.422412 3.675330 3.220077 3.237047 0.000000 4.781843 3.167227 4.459739 3.539300 4.388482 1.408727 0.000000 4.263673 4.242659 4.509535 4.750324 5.461040 2.571141 1.443096 0.000000 5.386607 4.729628 3.808080 5.629345 5.699741 3.196740 2.607698 1.494470 0.000000 6.705239 4.788696 2.465258 5.987569 5.351983 3.198608 3.222549 2.605657 1.440555 0.000000 7.138055 3.139091 2.352025 4.317317 3.376730 1.366029 2.478133 3.148351 3.184770 2.572980 0.000000 7.313472 4.243937 1.406453 5.515414 4.479857 2.507149 3.116989 3.147695 2.580655 1.470517 1.399364 0.000000 7.731736 1.903511 5.981902 2.821779 2.828415 3.759819 4.107976 4.690975 4.849453 5.050118 4.288884 4.965804 0.000000 4.225599 3.514449 5.763723 3.184273 4.872939 2.352807 1.431395 2.481303 3.884509 4.641261 3.640916 4.479524 4.594525 0.000000 2.911280 5.323637 5.804604 5.490867 6.689938 3.798451 2.449357 1.425333 2.496425 3.804935 4.515930 4.495137 5.662681 2.801809 0.000000 5.440802 5.750347 4.907180 6.591993 6.795588 4.537138 3.800861 2.495487 1.425793 2.449298 4.559829 3.836146 5.457191 4.901673 2.874745 0.000000 7.769541 5.871889 2.786791 7.198969 6.252084 4.548872 4.630432 3.883992 2.474994 1.430518 3.746286 2.458432 5.840759 6.045853 4.920799 2.792984 0.000000 2.925471 4.752358 6.835205 4.206370 6.208031 3.676119 2.481194 2.888610 4.374012 5.409875 4.887044 5.521037 5.550558 1.402421 2.458540 5.099166 6.753856 0.000000 1.960055 5.525241 6.818212 5.266986 6.995139 4.213840 2.822993 2.468547 3.801940 5.039801 5.210845 5.494128 6.026089 2.408933 1.404350 4.230866 6.249365 1.411885 0.000000 7.160964 2.854864 7.029829 3.087033 4.085074 4.485726 4.414051 4.830261 5.155915 5.701360 5.253734 5.871829 1.405009 4.633498 5.487088 5.516486 6.513427 5.276667 5.681741 0.000000 8.854911 2.854961 5.871445 4.074045 3.089356 4.520637 5.053517 5.470517 5.260320 5.169459 4.653217 5.093901 1.405688 5.777860 6.562360 5.763132 5.651628 6.783983 7.131048 2.470275 0.000000 6.712440 6.668988 5.075878 7.696582 7.512756 5.563155 5.044718 3.815235 2.485807 2.850694 5.303808 4.312402 6.191470 6.239583 4.249797 1.407014 2.429615 6.501795 5.618005 6.349772 6.197202 0.000000 7.785068 6.730346 4.185532 7.974101 7.278165 5.572053 5.387136 4.365238 2.875181 2.478224 4.974670 3.771959 6.376662 6.731036 5.112136 2.437915 1.403039 7.226386 6.501649 6.821264 6.156974 1.414004 0.000000 8.979135 4.711040 7.826282 5.378330 5.388500 6.284146 6.333049 6.403952 6.187632 6.509580 6.643331 6.897006 2.807548 6.869173 7.116124 6.163437 6.828609 7.488538 7.612280 2.468130 2.468655 6.504323 6.844983 0.000000 7.862161 4.169975 7.877489 4.473170 5.208481 5.725299 5.577143 5.729703 5.824213 6.392544 6.357701 6.772063 2.415205 5.878045 6.278801 5.871695 6.969067 6.368167 6.570099 1.413070 2.834550 6.496879 7.035712 1.420088 0.000000 9.415844 4.169064 6.875590 5.195200 4.477781 5.752085 6.090382 6.273596 5.916501 5.928881 5.876477 6.117567 2.414579 6.806901 7.228187 6.102539 6.181225 7.650850 7.844709 2.833648 1.412219 6.350698 6.402158 1.420957 2.443677 0.000000 8.853528 6.567866 1.498677 7.811491 6.476055 4.698146 5.256966 5.106183 4.389201 3.143062 3.496167 2.476733 7.373674 6.500800 6.201522 5.365537 3.235310 7.412409 7.243566 8.333983 7.320612 5.422018 4.483177 9.164783 9.174943 8.275983 0.000000 9.942682 6.229093 9.047943 6.840019 6.849742 7.740742 7.710222 7.625978 7.292574 7.641552 8.049781 8.172367 4.325588 8.247766 8.222120 7.027877 7.767946 8.748321 8.747995 3.859134 3.857403 7.173927 7.563271 1.518326 2.555032 2.552915 10.341506 0.000000 10.371201 7.613234 2.429887 8.960308 7.248580 5.985552 6.687326 6.575650 5.750748 4.404539 4.684106 3.736829 8.357000 7.936686 7.698760 6.611746 4.134111 8.904731 8.761498 9.426398 8.097724 6.436768 5.284703 10.020182 10.198851 8.999400 1.524872 11.129781 0.000000 8.086487 3.318573 2.465708 4.520097 3.035798 2.074390 3.392118 4.220683 4.261285 3.493542 1.097625 2.119044 4.663059 4.350839 5.561877 5.617357 4.482261 5.675797 6.155367 5.784181 4.904104 6.270083 5.792741 7.122765 6.920407 6.211419 3.639292 8.550242 4.573553 0.000000 5.102276 3.185927 6.065421 2.550911 4.411459 2.471837 2.156517 3.450654 4.751278 5.310709 3.794485 4.886761 4.566813 1.093402 3.894521 5.850063 6.721281 2.178457 3.415121 4.714467 5.788700 7.143264 7.524479 7.059349 6.063374 6.922311 6.890601 8.495497 8.248814 4.256389 0.000000 2.979367 6.257667 6.191898 6.515503 7.589025 4.720291 3.445212 2.182475 2.686364 4.025172 5.253672 4.970686 6.410124 3.893588 1.092788 2.571254 4.895915 3.436021 2.156841 6.182518 7.191277 3.808211 4.824313 7.548929 6.796753 7.716985 6.428778 8.519106 7.888449 6.328528 4.986421 0.000000 4.705617 6.047599 5.901465 6.653923 7.278293 4.986196 4.008698 2.670334 2.176534 3.441838 5.268609 4.737657 5.653017 4.850558 2.541849 1.093894 3.885660 4.773868 3.755794 5.438671 6.122254 2.153805 3.419455 6.180696 5.715215 6.363495 6.361892 6.967702 7.657409 6.352901 5.858769 2.068142 0.000000 8.760696 6.220945 2.362290 7.662761 6.317286 4.971835 5.314327 4.767571 3.454850 2.169699 3.927802 2.608382 6.275609 6.743836 5.892146 3.885693 1.094147 7.575741 7.180313 7.118322 5.913567 3.423993 2.168505 7.310682 7.587139 6.484086 2.772760 8.245053 3.328780 4.425821 7.307139 5.926329 4.977480 0.000000 3.045036 5.345780 7.819236 4.483195 6.790491 4.526565 3.471674 3.981266 5.464882 6.491338 5.792989 6.531902 6.189472 2.176037 3.451571 6.146881 7.843564 1.092887 2.189455 5.803440 7.500753 7.553247 8.311953 8.112962 6.894982 8.359143 8.388805 9.351833 9.872443 6.486112 2.528089 4.338527 5.743788 8.653405 0.000000 6.435445 2.955932 7.383038 2.629539 4.409585 4.397679 4.122791 4.643942 5.272482 5.991319 5.398486 6.135140 2.173083 4.018917 5.104485 5.689976 6.965616 4.511016 5.044657 1.094984 3.453157 6.703794 7.296689 3.468234 2.196607 3.928114 8.609799 4.749520 9.806236 5.967835 4.062663 5.879356 5.475380 7.643554 4.902709 0.000000 9.437488 2.954665 5.312546 4.396334 2.623589 4.458054 5.255224 5.756304 5.448794 5.070821 4.320811 4.756822 2.173041 6.088540 6.985819 6.102847 5.484044 7.230195 7.619649 3.452630 1.094983 6.446445 6.170108 3.469420 3.929031 2.196872 6.798625 4.747858 7.430670 4.366440 6.026246 7.632188 6.621810 5.550822 7.981190 4.341009 0.000000 7.019836 7.534684 6.140163 8.495575 8.435041 6.563871 5.951026 4.665508 3.468260 3.945197 6.374525 5.405669 6.872332 7.052590 4.864756 2.170502 3.427364 7.168959 6.173130 6.872919 6.846261 1.094912 2.184843 6.794606 6.826579 6.801415 6.432193 7.255737 7.377463 7.346184 7.992525 4.256765 2.471567 4.337167 8.177066 7.233368 7.187444 0.000000 8.779238 7.633243 4.790285 8.943030 8.060486 6.577585 6.465541 5.459920 3.969985 3.465887 5.880862 4.626408 7.171384 7.819156 6.172267 3.435309 2.169998 8.317464 7.566568 7.640937 6.784171 2.185663 1.094868 7.372611 7.726129 6.890920 4.972032 7.935578 5.500383 6.608286 8.595542 5.813503 4.327456 2.500410 9.401479 8.197771 6.742685 2.529380 0.000000 7.730040 5.026146 8.779644 5.061171 6.182382 6.471424 6.131295 6.189246 6.380183 7.120578 7.212128 7.610344 3.410412 6.271051 6.509684 6.272661 7.705942 6.539703 6.674002 2.171282 3.930929 6.933654 7.640740 2.180241 1.096396 3.438572 10.019300 2.759688 11.102547 7.838354 6.506302 6.959692 5.931276 8.407513 6.963309 2.526104 5.025319 7.134605 8.329821 0.000000 10.368753 5.025446 7.127695 6.167523 5.063579 6.514317 6.946491 7.066008 6.530174 6.367982 6.446247 6.551595 3.410114 7.764867 8.074293 6.653620 6.400276 8.646476 8.788179 3.930238 2.170487 6.688981 6.576195 2.180958 3.438481 1.096612 8.514578 2.755515 9.073266 6.700107 7.885495 8.497231 7.008186 6.564242 9.392725 5.024603 2.526648 7.092172 6.905026 4.346378 0.000000 8.390117 6.927887 2.142396 8.135369 7.053320 4.977069 5.258452 4.806969 3.927334 2.800534 3.919557 2.686934 7.555974 6.538807 5.760957 4.698567 2.690369 7.288308 6.911460 8.381602 7.531150 4.642433 3.742281 9.139836 9.131786 8.367268 1.107029 10.238901 2.195655 4.326474 7.089409 5.813973 5.692977 2.428996 8.304829 8.644797 7.135838 5.596084 4.218451 9.904228 8.620478 0.000000 8.582312 6.617952 2.111197 7.696444 6.563977 4.554804 5.099383 5.104289 4.689875 3.645951 3.487968 2.800845 7.664527 6.188379 6.115366 5.796857 4.064825 7.076901 7.003711 8.595003 7.780690 6.066857 5.303063 9.687516 9.558770 8.842066 1.107090 10.943512 2.191650 3.556018 6.514516 6.425828 6.701236 3.777576 7.982300 8.744982 7.280751 7.093964 5.896293 10.376202 9.177410 1.801414 0.000000 10.797843 6.686180 9.819753 7.202467 7.171217 8.430933 8.489287 8.531934 8.266976 8.567698 8.760690 8.984641 4.815861 8.945244 9.151788 8.081720 8.722154 9.483305 9.595238 4.379840 4.309486 8.251154 8.587892 2.173361 3.126499 3.028204 11.166220 1.107300 11.907666 9.167017 9.084752 9.509520 8.027324 9.137616 10.017329 5.237538 5.135103 8.355202 8.945700 3.267591 3.097721 11.134868 11.752601 0.000000 9.559706 6.722398 9.581787 7.168194 7.544494 8.097278 7.876443 7.678229 7.412805 7.945629 8.514987 8.609722 4.849186 8.323684 8.089201 6.996887 8.102908 8.650081 8.552923 4.099180 4.631918 7.186104 7.764236 2.181566 2.698357 3.447718 10.810125 1.103631 11.687677 9.115827 8.651519 8.309222 6.773114 8.693904 9.207674 4.816555 5.601843 7.145234 8.159517 2.474264 3.782792 10.617888 11.384367 1.781161 0.000000 10.434875 6.722283 8.910385 7.533484 7.214603 8.058215 8.077606 7.877332 7.336280 7.555291 8.195398 8.151207 4.849391 8.772716 8.535732 6.981590 7.478339 9.314928 9.212254 4.603316 4.131162 6.910724 7.182270 2.181504 3.408959 2.747066 10.161519 1.104373 10.843492 8.690463 9.080844 8.743669 7.024843 7.882559 10.004564 5.560839 4.866495 6.932722 7.414329 3.720701 2.567568 10.023747 10.856488 1.779669 1.787879 0.000000 10.769642 8.586739 3.402912 9.869356 8.272909 6.808763 7.407154 7.216319 6.417280 5.158338 5.566125 4.605668 9.374391 8.609917 8.221109 7.210020 4.848374 9.488430 9.274016 10.400179 9.161114 6.994561 5.869808 11.034541 11.179854 10.050872 2.167301 12.127978 1.105106 5.489158 8.959224 8.328395 8.230614 4.112214 10.438921 10.733699 8.519647 7.880579 6.016204 12.052544 10.131543 2.556155 2.531760 12.934137 12.647746 11.827377 0.000000 10.892506 7.489228 2.652138 8.833711 6.911766 6.028227 6.919614 7.028258 6.335140 4.974349 4.701560 4.030082 8.363880 8.100646 8.228565 7.320562 4.863716 9.176861 9.197112 9.528489 8.079858 7.243526 6.107492 10.172427 10.364747 9.066245 2.172801 11.334929 1.103015 4.333948 8.268836 8.540673 8.354020 4.033194 10.095767 9.914210 7.310052 8.223487 6.362443 11.317969 9.123290 3.107391 2.540209 12.037401 11.965340 11.086040 1.791520 0.000000 10.756466 7.801989 2.709645 9.252412 7.416817 6.381499 7.063073 6.839763 5.821422 4.424211 5.059835 3.983099 8.308064 8.394204 7.988677 6.513819 3.826507 9.360878 9.145612 9.378643 7.887527 6.129596 4.846875 9.700018 10.016908 8.653183 2.180540 10.704678 1.103756 5.014433 8.752193 8.108266 7.596184 2.852417 10.371605 9.864847 7.214117 7.000623 4.879781 10.930261 8.613850 2.537329 3.110720 11.484290 11.285362 10.321080 1.792065 1.788611 0.000000 0.1207671 0.0959308 0.0741150 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= 320 320 320 322 322 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 23653 NPrTT= 119481 LenC2= 20081 LenP2D= 60162. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 339 RedAO= T EigKep= 4.51D-04 NBF= 339 NBsUse= 339 1.00D-06 EigRej= -1.00D+00 NBFU= 339 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= 319 319 319 320 320 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1577.71524567588 -1577.65935920645 0.055886469434 -1578.12727722204 -0.467918015587 -1578.23655388579 -0.109276663750 -1578.41904654653 -0.182492660746 -1578.43595340682 -0.016906860285 -1578.43820858362 -0.002255176805 -1578.43866091548 -0.000452331855 -1578.43868036195 -0.000019446469 -1578.43868368684 -0.000003324892 -1578.43868404323 -0.000000356389 -1578.43868408634 -0.000000043118 -1578.43868409462 -0.000000008271 -1578.43868409536 -0.000000000749 -1578.43868409557 -0.000000000206 -1578.43868409556 0.000000000013 -1578.43868410 16 1.565015525526e+03 -9.558133972440e+03 3.480058128902e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 367479 IEndB= 367479 NGot= 939524096 MDV= 939288518 LenX= 939288518 LenY= 939173156 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. 7.91580329e-02 1.71886427e-01 -2.49166964e+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 35 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003179517 0.019662928 0.001353468 0.032084659 0.052714524 -0.094834009 -0.001228470 -0.007882444 -0.001386158 -0.095406807 0.098582934 0.117715867 0.056841292 -0.171501347 0.043574608 0.051020705 0.020584889 -0.012195829 -0.010617048 -0.004966092 0.005743360 0.000979558 -0.004562522 -0.001393294 -0.007415646 0.004894693 0.002772979 -0.002060059 -0.008287589 0.007122475 -0.020922641 -0.003501556 0.011633713 0.001027000 -0.002233577 -0.003289800 -0.034882033 -0.001054344 -0.054819443 -0.004245903 -0.007440500 0.010498382 0.003021494 0.004492796 -0.005729316 -0.001122790 0.006874868 0.000803560 0.006951506 -0.008120999 -0.000942142 -0.004229947 0.007780664 0.007396636 -0.001319306 -0.002287783 0.000597407 -0.003028359 0.012662808 0.015363478 0.013764581 -0.012529248 0.003884227 -0.001803473 0.005488459 -0.010166710 0.004008923 -0.003497859 -0.008276339 -0.002666267 0.002191812 -0.005482869 -0.000119823 -0.000559234 -0.002045906 0.000643129 -0.000192074 0.000063607 0.002696422 -0.007846389 0.000353817 -0.007015275 -0.000260103 -0.012248130 0.008573206 -0.001896383 0.000942211 0.002991504 0.001566486 -0.003147085 0.004282207 0.001533932 -0.004543219 0.000190133 0.000018644 -0.000250668 -0.001856343 0.002515989 0.000845054 -0.000090061 -0.001391686 0.000496362 -0.000038068 0.001216088 0.000916926 0.001122675 -0.001473580 0.000732708 0.000024391 0.000095711 0.001462340 -0.001124307 0.002234541 -0.003681669 0.001344381 -0.002129263 -0.004091942 -0.003149392 0.002879646 -0.000968841 0.001147983 -0.002573576 -0.003215305 0.003356750 0.003330570 -0.000947926 0.003518599 0.002929830 0.001532616 -0.003147788 -0.002381706 -0.000424075 -0.001532119 0.003209938 0.000781646 0.002557359 -0.002026186 -0.001583189 0.006210272 0.002313469 0.000326626 -0.001471789 0.000486853 0.003481879 -0.001044533 0.000332967 -0.004732088 0.171501347 0.024904037 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1578.52307169870 -1578.52314907218 -0.000077373474 -1578.52312798250 0.000021089682 -1578.52314835508 -0.000020372584 -1578.52314986568 -0.000001510598 -1578.52314999649 -0.000000130813 -1578.52315004081 -0.000000044321 -1578.52315004561 -0.000000004798 -1578.52315004707 -0.000000001455 -1578.52315004748 -0.000000000413 -1578.52315004740 0.000000000076 -1578.52315005 11 1.562739827168e+03 -9.272805761287e+03 3.339656880651e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 367479 IEndB= 367479 NGot= 939524096 MDV= 939288518 LenX= 939288518 LenY= 939173156 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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4PY 4PZ 5PX 5PY 5PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.21462 0.78726 1.35638 0.93204 1.36954 0.54588 0.17488 0.54101 0.02191 0.00986 0.02644 0.74116 1.22716 0.98012 1.00355 1.16020 0.64696 1.79888 1.79531 1.79479 0.21008 0.20901 0.20985 0.70883 0.68134 0.66756 0.56486 0.31083 0.40828 1.13234 0.85939 0.94077 0.92924 0.95536 1.12505 1.34187 0.16550 0.36790 0.47099 1.13286 0.85893 0.97972 1.01609 1.06913 1.07455 1.10558 0.42699 0.43570 0.44454 1.13287 0.85893 0.97986 1.01904 1.17154 0.84598 1.23139 0.47783 0.31046 0.51673 1.15981 0.83021 0.88007 0.80160 0.86953 0.91333 1.11715 0.20330 0.00301 0.34748 1.17438 0.81382 0.75853 0.43345 0.83586 0.83815 0.89868 0.15826 0.06347 0.04077 1.17436 0.81373 0.75094 0.48072 0.79989 0.91085 0.88159 0.16167 -0.18538 -0.09160 1.17436 0.81375 0.74938 0.50512 0.80367 0.87789 0.90938 0.09455 -0.08249 -0.12781 1.17435 0.81377 0.75134 0.47485 0.82349 0.87845 0.90193 0.11009 -0.09535 -0.02992 1.17438 0.81398 0.76124 0.53878 0.80556 0.91003 0.88083 0.16899 0.19679 0.19446 1.17447 0.81380 0.76905 0.38015 0.83164 0.78402 0.89818 0.02158 0.04682 0.06188 1.17448 0.81390 0.74886 0.62958 0.82543 0.91410 0.81830 0.14291 0.05247 0.02363 1.17444 0.81390 0.76227 0.56303 0.77712 0.92177 0.89686 0.18146 0.00809 0.18457 1.17434 0.81391 0.74964 0.57260 0.81678 0.91293 0.89857 0.19843 0.00570 0.16477 1.17437 0.81396 0.75228 0.56601 0.82253 0.88392 0.90906 0.21598 0.20956 0.03213 1.17437 0.81399 0.75266 0.55869 0.80556 0.90310 0.90492 0.23283 0.18764 0.00444 1.17438 0.81404 0.75544 0.55117 0.81072 0.92271 0.88499 0.19492 0.01109 0.10502 1.17453 0.81393 0.74579 0.71294 0.84563 0.75879 0.91742 0.22353 -0.02771 0.10395 1.17439 0.81405 0.75601 0.53391 0.81605 0.89302 0.90188 0.09412 0.14150 0.09474 1.17439 0.81405 0.75557 0.53662 0.84276 0.89487 0.87361 0.20496 0.14170 -0.00592 1.17441 0.81410 0.75561 0.54555 0.79945 0.86979 0.93526 0.16099 0.08019 0.12082 1.17440 0.81411 0.75467 0.54793 0.80121 0.87181 0.93552 0.17454 0.06448 0.11611 1.17446 0.81406 0.76207 0.38303 0.81681 0.87308 0.87135 0.04283 -0.12065 -0.06802 1.17440 0.81406 0.75340 0.54921 0.84057 0.89042 0.87668 0.22451 0.16968 0.08793 1.17440 0.81406 0.75304 0.55000 0.83108 0.88963 0.88789 0.13440 0.16358 0.15824 1.17447 0.81417 0.74889 0.62658 0.67692 0.91676 0.97194 0.03120 0.11036 0.18747 1.17419 0.81433 0.72358 0.73199 0.91361 0.93462 0.88462 0.20989 0.24811 0.16652 1.17422 0.81437 0.72716 0.67999 0.90243 0.88574 0.93252 0.17421 0.14789 0.22616 0.50751 0.21685 0.50434 0.18384 0.51327 0.22387 0.51637 0.23397 0.51296 0.21847 0.51099 0.22663 0.50744 0.21144 0.50737 0.20917 0.51500 0.24653 0.51506 0.24568 0.51493 0.24556 0.51475 0.24674 0.51517 0.25955 0.51480 0.25637 0.50585 0.25173 0.51018 0.26337 0.50916 0.26347 0.50673 0.27772 0.50752 0.25138 0.50869 0.26841 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 Br S O O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.020201 0.881215 -0.288403 -0.544103 -0.544635 -0.125498 -0.015349 0.303228 0.282194 0.197011 -0.445032 0.218404 -0.143646 -0.283482 -0.307659 -0.379799 -0.338204 -0.224492 -0.268805 -0.219681 -0.232613 -0.256159 -0.254773 0.450977 -0.380871 -0.356319 -0.258745 -0.801456 -0.664698 0.275638 0.311826 0.262862 0.249661 0.268566 0.262382 0.281126 0.283463 0.238478 0.239265 0.239508 0.238517 0.225279 0.228824 0.242420 0.226448 0.227368 0.215551 0.241109 0.222902 0.00000 1.70118008e+00 7.96958517e-01 -3.18185633e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3240 2.0257 -8.0875 9.3919 -161.2983 -193.9296 -187.5289 -9.3495 15.5874 10.7415 19.6206 -13.0106 -6.6100 -9.3495 15.5874 10.7415 139.6256 -254.6797 -292.0685 23.2980 -111.9873 -134.8269 53.9218 -47.0883 -118.7155 -37.9972 -7136.0343 -7134.7351 -4058.5049 -395.3564 282.6129 -208.7001 -613.0163 23.1119 -527.6258 -2460.6937 -1962.0617 -1832.1883 -139.5582 9.8069 -111.7665 0 -1578.52315 7.686E-9 1.887E-5 14.5874407,-9.6730779,-4.9143628,-6.9511336,11.5888417,7.9860108 C01 [X(C23H20Br1N1O3S1)] 1.7011801 0.7969585 -3.1818563 @ 0.000000046 0.000008824 0.000004790 -0.000092338 0.000018151 -0.000049993 0.000011966 0.000010363 0.000000637 0.000021086 -0.000028554 -0.000024892 0.000014529 0.000002156 0.000002760 0.000059564 0.000051124 -0.000055336 -0.000017328 -0.000020563 0.000022825 -0.000000063 -0.000014699 0.000006204 -0.000001772 0.000004067 -0.000010486 0.000001191 -0.000005113 -0.000010759 -0.000047862 -0.000040839 0.000045602 0.000018489 0.000006346 -0.000017693 0.000058070 0.000011811 0.000106040 0.000001083 0.000002027 0.000002896 -0.000001160 0.000020573 0.000008423 -0.000003319 0.000000492 0.000020847 -0.000002991 -0.000000665 0.000016650 -0.000005126 -0.000002527 0.000003558 0.000007479 -0.000018982 -0.000006855 -0.000014319 0.000003806 -0.000015790 -0.000005333 -0.000007215 -0.000031233 0.000011075 -0.000012670 -0.000015097 -0.000008637 0.000015676 -0.000009587 -0.000008285 0.000010672 -0.000003366 0.000009420 -0.000003859 0.000000782 0.000008597 -0.000004143 0.000015789 -0.000022235 -0.000009568 0.000000881 -0.000005109 0.000002722 -0.000009099 0.000000661 -0.000012612 -0.000000150 0.000001433 0.000001785 -0.000001292 0.000000757 -0.000005094 0.000002457 0.000003037 -0.000002039 0.000003451 0.000000247 -0.000000542 -0.000002982 -0.000000013 -0.000000044 -0.000002736 -0.000000409 0.000000196 0.000001298 0.000001315 -0.000001578 0.000002985 -0.000002679 -0.000002276 0.000000380 -0.000001474 0.000004964 0.000001785 0.000000392 -0.000001797 -0.000000287 -0.000000610 0.000003210 0.000001737 0.000000115 -0.000000289 -0.000003055 0.000003919 0.000004505 0.000000120 0.000002689 0.000004510 -0.000000179 0.000002141 -0.000001545 -0.000000064 -0.000002467 0.000002141 0.000004815 0.000003514 0.000003086 -0.000000112 -0.000000514 0.000004474 -0.000001926 0.000001594 -0.000000708 -0.000001564 -0.000000369 0.000000239 -0.000003181 450.2199999999997 AuxInfo=1/0/N:29,27,22,23,16,17,18,14,15,11,19,9,10,8,7,12,1,6,3;28,25,26,20,21,24,13,4,5,2/E:;(2,3)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:49BrS3OO1O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;;s6;s7;s8;s9;s6;s3s10s11;s2;s7;s8;s9;s10;s14;s1s15s18;s13;s13;s16;s17s22;;s20s24;s21s24;s3;s24;s27;s11;s14;s15;s16;s17;s18;s20;s21;s22;s23;s25;s26;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000283149 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C23H20BrNO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 450.2199999999997 0 1 AuxInfo=1/0/N:29,27,22,23,16,17,18,14,15,11,19,9,10,8,7,12,1,6,3;28,25,26,20,21,24,13,4,5,2/E:;(2,3)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:49BrS3OO1O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;;s6;s7;s8;s9;s6;s3s10s11;s2;s7;s8;s9;s10;s14;s1s15s18;s13;s13;s16;s17s22;;s20s24;s21s24;s3;s24;s27;s11;s14;s15;s16;s17;s18;s20;s21;s22;s23;s25;s26;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26828.inp" -scrdir="/scratch/" chk=000283149-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 000283149 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 79 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000172 0.000049 0.071686 0.024708 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.502476e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2791.8859009621 339 783 339 106 106 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 49 49 49 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 0 0 0 0 0 0 450.2199999999997 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6.872333 7.052590 4.864756 2.170501 3.427363 7.168959 6.173129 6.872919 6.846261 1.094913 2.184843 6.794606 6.826579 6.801416 6.432194 7.255737 7.377463 7.346183 7.992524 4.256764 2.471568 4.337167 8.177065 7.233368 7.187445 0.000000 8.779238 7.633243 4.790285 8.943030 8.060486 6.577585 6.465540 5.459920 3.969985 3.465887 5.880862 4.626408 7.171383 7.819156 6.172267 3.435309 2.169998 8.317464 7.566568 7.640937 6.784171 2.185663 1.094867 7.372611 7.726129 6.890920 4.972033 7.935578 5.500384 6.608285 8.595542 5.813503 4.327456 2.500410 9.401478 8.197772 6.742685 2.529380 0.000000 7.730040 5.026146 8.779644 5.061171 6.182382 6.471424 6.131296 6.189246 6.380184 7.120577 7.212129 7.610344 3.410413 6.271051 6.509684 6.272661 7.705941 6.539703 6.674002 2.171282 3.930930 6.933655 7.640740 2.180241 1.096397 3.438572 10.019300 2.759688 11.102547 7.838354 6.506302 6.959692 5.931275 8.407513 6.963309 2.526104 5.025320 7.134605 8.329821 0.000000 10.368753 5.025446 7.127696 6.167523 5.063580 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9.066246 2.172800 11.334929 1.103015 4.333949 8.268836 8.540673 8.354020 4.033194 10.095767 9.914210 7.310052 8.223486 6.362443 11.317969 9.123290 3.107391 2.540209 12.037401 11.965340 11.086040 1.791520 0.000000 10.756466 7.801989 2.709644 9.252412 7.416817 6.381499 7.063072 6.839763 5.821422 4.424211 5.059835 3.983098 8.308064 8.394203 7.988677 6.513819 3.826508 9.360877 9.145611 9.378644 7.887527 6.129596 4.846875 9.700018 10.016908 8.653184 2.180539 10.704679 1.103756 5.014433 8.752192 8.108266 7.596184 2.852418 10.371604 9.864847 7.214117 7.000623 4.879781 10.930261 8.613850 2.537328 3.110720 11.484290 11.285362 10.321080 1.792065 1.788611 0.000000 C23H20BrNO3S 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 0 450.2199999999997 AuxInfo=1/0/N:29,27,22,23,16,17,18,14,15,11,19,9,10,8,7,12,1,6,3;28,25,26,20,21,24,13,4,5,2/E:;(2,3)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:49BrS3OO1O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;;s6;s7;s8;s9;s6;s3s10s11;s2;s7;s8;s9;s10;s14;s1s15s18;s13;s13;s16;s17s22;;s20s24;s21s24;s3;s24;s27;s11;s14;s15;s16;s17;s18;s20;s21;s22;s23;s25;s26;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1207671 0.0959308 0.0741150 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= 23653 NPrTT= 119481 LenC2= 20081 LenP2D= 60162. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 339 RedAO= T EigKep= 4.51D-04 NBF= 339 NBsUse= 339 1.00D-06 EigRej= -1.00D+00 NBFU= 339 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= 319 319 319 320 320 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1577.80525493622 -1577.96141335724 -0.156158421016 -1575.83282752564 2.128585831593 -1578.02377924101 -2.190951715371 -1578.04426565154 -0.020486410527 -1578.22646296266 -0.182197311115 -1577.98225329910 0.244209663551 -1578.40986005434 -0.427606755236 -1578.48328790029 -0.073427845949 -1578.51159137444 -0.028303474145 -1578.52169129019 -0.010099915750 -1578.52227241342 -0.000581123238 -1578.52291554352 -0.000643130093 -1578.52304268962 -0.000127146101 -1578.52308139188 -0.000038702259 -1578.52309053378 -0.000009141906 -1578.52309375992 -0.000003226138 -1578.52309456089 -0.000000800968 -1578.52309457352 -0.000000012637 -1578.52309458933 -0.000000015808 -1578.52309459106 -0.000000001724 -1578.52309459118 -0.000000000120 -1578.52309459122 -0.000000000048 -1578.52309459 23 1.562740053465e+03 -9.272806133856e+03 3.339657084838e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 368035 IEndB= 368035 NGot= 939524096 MDV= 939287962 LenX= 939287962 LenY= 939172600 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. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523263 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= 740000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.47D-14 1.00D-09 XBig12= 4.50D+03 5.05D+01. AX will form 150 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.47D-14 1.00D-09 XBig12= 3.28D+03 1.33D+01. 147 vectors produced by pass 2 Test12= 2.47D-14 1.00D-09 XBig12= 1.56D+01 7.95D-01. 147 vectors produced by pass 3 Test12= 2.47D-14 1.00D-09 XBig12= 1.28D-02 1.21D-02. 118 vectors produced by pass 4 Test12= 2.47D-14 1.00D-09 XBig12= 1.99D-06 1.40D-04. 17 vectors produced by pass 5 Test12= 2.47D-14 1.00D-09 XBig12= 3.88D-10 1.75D-06. 3 vectors produced by pass 6 Test12= 2.47D-14 1.00D-09 XBig12= 8.71D-14 4.33D-08. 1 vectors produced by pass 7 Test12= 2.47D-14 1.00D-09 XBig12= 3.17D-16 1.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.28D-13 Solved reduced A of dimension 730 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 391.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 418.658 -8.297 417.509 13.458 41.545 337.125 1090.179 205.9821478 .489 301.677 583.7781078 .716 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12822.700S 2018-03-30T16:56:54.000+02:00 -88.23254 -18.80352 -18.74734 -18.74575 -14.02957 -9.99017 -9.97858 -9.96991 -9.96707 -9.95524 -9.95386 -9.95283 -9.95083 -9.94283 -9.93490 -9.93357 -9.93303 -9.93225 -9.93173 -9.93161 -9.93109 -9.92343 -9.92257 -9.92245 -9.91783 -9.91773 -9.90575 -9.90219 -7.82592 -5.84679 -5.84465 -5.84025 -0.97888 -0.92772 -0.86938 -0.84820 -0.81534 -0.80644 -0.79510 -0.76199 -0.74007 -0.72934 -0.71874 -0.70735 -0.69145 -0.68974 -0.68536 -0.64582 -0.64068 -0.61138 -0.58937 -0.58741 -0.57601 -0.56306 -0.55633 -0.54356 -0.53569 -0.52616 -0.48688 -0.47856 -0.46664 -0.46198 -0.45172 -0.43750 -0.43093 -0.42949 -0.42622 -0.42105 -0.41726 -0.40802 -0.40237 -0.39510 -0.39221 -0.38846 -0.38671 -0.38406 -0.38244 -0.36879 -0.36695 -0.35846 -0.35356 -0.35273 -0.34880 -0.34423 -0.33811 -0.33465 -0.33189 -0.32586 -0.32436 -0.32135 -0.31210 -0.30850 -0.28568 -0.27552 -0.26577 -0.26405 -0.25304 -0.24035 -0.23684 -0.23465 -0.23176 -0.23032 -0.22070 -0.21732 -0.21526 -0.17592 -0.14597 -0.10261 -0.07487 -0.06111 -0.05568 -0.05146 -0.04879 -0.03036 -0.01379 -0.00304 0.01459 0.03136 0.03526 0.03885 0.04586 0.05082 0.06824 0.07105 0.08452 0.08910 0.09053 0.09674 0.09775 0.10236 0.10688 0.11527 0.12179 0.12996 0.13186 0.13972 0.14433 0.14577 0.14847 0.14913 0.15095 0.15540 0.16102 0.16437 0.16869 0.16965 0.17174 0.17711 0.18195 0.18613 0.18895 0.19341 0.19463 0.19958 0.20397 0.21108 0.22630 0.23057 0.23561 0.23983 0.24082 0.24760 0.25244 0.25774 0.26433 0.26622 0.27139 0.27849 0.28019 0.28528 0.28625 0.29232 0.30610 0.31042 0.31199 0.31563 0.31879 0.32200 0.32769 0.33133 0.33742 0.34105 0.34326 0.34798 0.34977 0.35442 0.35870 0.36238 0.36380 0.36803 0.37002 0.37236 0.37741 0.38121 0.38677 0.38876 0.39160 0.39736 0.39807 0.40126 0.40283 0.40855 0.41030 0.41785 0.42125 0.42526 0.43025 0.43587 0.44325 0.44556 0.45098 0.45503 0.46387 0.47205 0.47646 0.48524 0.49535 0.50158 0.50754 0.51184 0.51706 0.52828 0.54130 0.55130 0.55915 0.56227 0.57548 0.58018 0.59242 0.60732 0.60996 0.61689 0.61943 0.62240 0.62979 0.63776 0.65513 0.66085 0.66460 0.68038 0.69477 0.70974 0.72077 0.72825 0.73466 0.74040 0.74840 0.75608 0.78345 0.79542 0.80260 0.80914 0.82145 0.83155 0.85183 0.86487 0.87433 0.88513 0.89636 0.89947 0.91496 0.91947 0.92587 0.93084 0.94317 0.95106 0.95443 0.96427 0.97526 0.97977 0.98403 0.99263 1.01260 1.01811 1.02653 1.03272 1.04509 1.05612 1.06374 1.07063 1.07445 1.08617 1.10155 1.10801 1.13536 1.13739 1.15814 1.16171 1.18367 1.19788 1.20973 1.22559 1.25070 1.26360 1.26680 1.27170 1.31121 1.33017 1.35077 1.41861 1.44147 1.44529 1.47360 1.50834 1.56217 1.74869 5.10596 5.18924 5.20166 7.39939 7.63630 22.24634 22.28038 22.41810 22.47184 22.48977 22.52224 22.55051 22.55323 22.56323 22.56496 22.59969 22.60450 22.60777 22.64255 22.64527 22.65991 22.67049 22.69211 22.69723 22.71098 22.76232 22.76646 22.77098 31.54242 41.42727 41.46209 41.54021 191.63884 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 Br S O O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.020215 0.881530 -0.288480 -0.544140 -0.544685 -0.125488 -0.015189 0.302940 0.282391 0.196970 -0.445256 0.218657 -0.143539 -0.283528 -0.307674 -0.379740 -0.338223 -0.224480 -0.268772 -0.219733 -0.232918 -0.256211 -0.254717 0.450898 -0.380770 -0.356220 -0.258703 -0.801507 -0.664688 0.275684 0.311841 0.262819 0.249615 0.268510 0.262402 0.281104 0.283478 0.238479 0.239246 0.239482 0.238506 0.225257 0.228812 0.242436 0.226452 0.227382 0.215543 0.241106 0.222904 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Br S O O O N C C C C C C C C C C C C C C C C C C C C C C C 0.020215 0.881530 -0.288480 -0.544140 -0.544685 -0.125488 -0.015189 0.302940 0.282391 0.196970 -0.169572 0.218657 -0.143539 0.028314 -0.044855 -0.130125 -0.069713 0.037922 -0.268772 0.061372 0.050560 -0.017732 -0.015471 0.450898 -0.141288 -0.117714 0.195366 -0.105237 0.014865 0.00000 1.78288576e-01 1.65011391e+00 3.30147198e+00 4.18657519e+02 -8.29746111e+00 4.17508829e+02 1.34583455e+01 4.15451572e+01 3.37124704e+02 -13.5111 -0.0009 0.0006 0.0008 2.8086 3.4855 5.7917 6.4920 22.8964 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -9.6263 6.0745 22.4469 27.5882 30.1365 36.4140 42.7639 48.4935 63.4360 80.9147 87.6416 98.6601 107.9766 115.5149 118.7483 145.5873 162.7451 181.6015 212.8727 216.8819 228.4771 241.0577 270.0570 275.9310 288.0932 289.6517 320.5280 340.3174 360.9753 368.6314 372.5509 388.0724 399.9827 406.5414 422.0069 428.4466 461.1323 502.1132 512.3231 539.2358 553.9160 573.0529 580.8047 604.4725 616.4202 619.3870 619.9303 671.0225 690.4803 708.3883 731.0314 756.8298 763.6959 768.2097 774.5305 776.1022 803.7748 812.6080 821.4765 831.2782 839.1762 845.5080 877.9640 878.3126 896.2622 906.6891 960.0530 963.8512 968.3973 978.1016 986.3763 990.4083 995.1331 999.0989 1013.3283 1040.7257 1041.6540 1048.1543 1063.4262 1084.0198 1106.7907 1112.3896 1114.1712 1129.6035 1132.8812 1155.8472 1179.2553 1182.8472 1201.5175 1215.7149 1238.8572 1250.5767 1268.6778 1278.2198 1290.9678 1340.6258 1349.1267 1357.0203 1376.9724 1378.1523 1387.3897 1390.7816 1396.1783 1396.8850 1398.3130 1423.1185 1452.6079 1458.9332 1466.8992 1471.2686 1473.3028 1476.6916 1482.5965 1484.4909 1492.5571 1528.7374 1567.3807 1577.6402 1587.8837 1591.8049 1597.2874 2978.3810 2982.5852 2997.0327 3042.7468 3060.0451 3089.2574 3094.0336 3106.3973 3121.9069 3128.6251 3131.0310 3137.2863 3149.4942 3157.3334 3160.0441 3161.5397 3167.4951 3168.0873 3174.4758 3185.3229 5.8981 5.6902 3.0883 5.0279 4.7504 1.0493 5.1953 5.1594 3.5026 5.5994 5.4238 6.6884 3.4504 7.4553 5.1012 5.8741 11.2636 3.7672 7.3163 6.2158 1.6246 2.7935 5.3515 5.3352 4.5083 5.0375 5.6008 5.5635 10.5283 3.4576 5.7537 5.0810 6.2572 2.8666 3.5954 4.9579 4.8584 3.0935 5.1965 3.9133 5.4226 5.7866 4.3345 5.2747 6.6726 4.9698 6.9320 5.9430 5.4559 3.3148 3.2141 8.4577 4.0291 5.8723 3.7758 1.4964 1.1820 4.4920 1.3523 1.5961 3.9693 1.2535 12.8807 1.4059 1.4363 1.5637 1.3020 1.3747 1.4059 1.3876 1.5586 4.0975 3.5092 1.6372 2.3800 4.7544 2.6757 1.5858 2.1453 2.7545 2.1529 1.2832 2.0360 1.8186 1.7376 1.9726 1.1439 1.1106 2.5756 2.9839 2.0242 1.1617 1.4053 1.7594 1.2720 2.9721 4.0125 1.3296 5.5115 2.3353 3.1669 3.3133 1.2604 5.2397 1.2299 2.3760 2.4402 1.0411 2.3873 1.0826 1.0675 1.0924 1.7572 3.0869 1.5815 7.2428 6.6237 6.5151 6.8317 5.9779 5.7106 1.0386 1.0557 1.0368 1.1078 1.0952 1.0998 1.0992 1.1014 1.0885 1.0891 1.0892 1.0855 1.0895 1.0948 1.0963 1.0939 1.0894 1.0915 1.0997 1.0981 0.0003 0.0001 0.0009 0.0023 0.0025 0.0008 0.0056 0.0071 0.0083 0.0216 0.0245 0.0384 0.0237 0.0586 0.0424 0.0734 0.1758 0.0732 0.1953 0.1723 0.0500 0.0956 0.2299 0.2393 0.2205 0.2490 0.3390 0.3796 0.8083 0.2768 0.4705 0.4508 0.5898 0.2791 0.3773 0.5362 0.6087 0.4595 0.8036 0.6704 0.9803 1.1196 0.8615 1.1355 1.4938 1.1233 1.5696 1.5766 1.5326 0.9801 1.0120 2.8543 1.3845 2.0418 1.3346 0.5311 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