Gaussian 09 GINC-KIMIK2020 CBGUSER 000181032 EM64L-G09RevD.01 19-Sep-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 316.0879999999998 0 1 AuxInfo=1/0/N:16,20,18,19,13,7,9,15,8,11,6,10,14,5,12,17,1,4,3,2/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,15.3,16.3/rA:37BrONNCC3CCCC3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;;s3s8;s7;s6;s10s11;s6s8;s4s12;s2s8;s3;s1s4s10;s11;s14;s18s19;s5;s7;s7;s8;s9;s9;s13;s15;s15;s16;s16;s16;s18;s4;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12982.inp" -scrdir="/scratch/" chk=000181032.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000181032 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 79 16 14 14 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 78.9183361 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 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 12 13 14 15 15 16 16 16 18 18 19 19 20 17 15 37 5 9 16 14 17 34 6 7 21 11 13 10 22 23 9 13 15 24 25 26 12 17 12 18 14 27 19 28 29 30 31 32 20 33 20 35 36 1.842 1.4335 0.9777 1.5076 1.4985 1.4954 1.4069 1.4138 1.0035 1.5321 1.5636 1.1254 1.4769 1.3398 1.48 1.1077 1.1137 1.5431 1.5003 1.5393 1.1236 1.1113 1.111 1.4409 1.3789 1.4096 1.3864 1.4232 1.0914 1.4126 1.1042 1.1069 1.1 1.102 1.1031 1.4244 1.0869 1.3861 1.0837 1.0913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 5 5 9 14 14 17 3 3 3 6 6 7 5 5 11 5 5 5 10 10 22 9 9 9 13 13 15 3 3 3 8 8 25 7 7 12 6 6 12 10 10 11 6 6 8 4 4 12 2 2 2 8 8 28 3 3 3 30 30 31 1 1 4 11 11 20 14 14 20 18 18 19 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 37 9 16 16 17 34 34 6 7 21 7 21 21 11 13 13 10 22 23 22 23 23 13 15 24 15 24 24 8 25 26 25 26 26 12 17 17 12 18 18 11 14 14 8 27 27 12 19 19 8 28 29 28 29 29 30 31 32 31 32 32 4 10 10 20 33 33 20 35 35 19 36 36 110.6852 112.6462 110.544 109.4488 107.8355 126.4871 125.6765 112.6436 106.3212 111.4549 112.3362 106.0936 107.9773 114.4069 123.2063 122.3788 109.8701 110.1404 109.1583 111.7894 110.0405 105.7426 110.0698 110.1775 108.4338 111.4839 107.4205 109.1622 108.3963 107.9056 113.1422 109.9623 110.1879 107.1989 118.5595 136.1624 105.2759 114.632 128.6091 116.7566 127.417 109.5148 123.0682 121.632 122.8605 115.4955 106.3854 134.1443 119.4701 111.1992 108.8455 102.4899 111.8173 112.4572 109.6001 114.9351 108.8915 109.2518 108.5264 108.2136 106.7111 113.4934 135.5182 110.9884 120.3821 120.8705 118.7471 116.9773 121.2116 121.8111 123.3453 117.5552 119.0995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 37 37 9 9 9 16 16 16 5 5 5 16 16 16 5 5 5 9 9 9 17 17 34 34 14 14 34 34 3 3 7 7 21 21 3 3 3 6 6 6 21 21 21 5 5 13 13 5 5 11 11 5 5 22 22 23 23 13 13 13 15 15 15 24 24 24 9 9 15 15 24 24 9 9 9 13 13 13 24 24 24 7 7 17 17 7 7 12 12 6 6 18 18 6 6 12 12 10 10 11 11 4 4 12 12 11 11 33 33 14 14 35 35 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 18 18 18 18 19 19 19 19 15 15 15 5 5 5 5 5 5 9 9 9 9 9 9 16 16 16 16 16 16 14 14 14 14 17 17 17 17 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 13 13 13 13 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 12 12 12 12 17 17 17 17 12 12 12 12 18 18 18 18 14 14 14 14 19 19 19 19 20 20 20 20 20 20 20 20 8 28 29 6 7 21 6 7 21 8 25 26 8 25 26 30 31 32 30 31 32 12 19 12 19 1 10 1 10 11 13 11 13 11 13 10 22 23 10 22 23 10 22 23 12 18 12 18 8 27 8 27 12 17 12 17 12 17 3 25 26 3 25 26 3 25 26 6 27 6 27 6 27 2 28 29 2 28 29 2 28 29 11 14 11 14 1 4 1 4 10 14 10 14 20 33 20 33 4 19 4 19 20 35 20 35 19 36 19 36 18 36 18 36 -56.2007 67.4126 -176.5695 36.7211 160.1721 -82.4005 159.5163 -77.0327 40.3946 -62.7329 178.218 59.7917 173.8606 54.8115 -63.6148 -64.3594 173.6717 57.4762 60.2797 -61.6892 -177.8847 0.0608 -179.7415 -179.6 0.5977 179.9197 -0.0698 -0.416 179.5945 173.296 -5.6984 53.2573 -125.7372 -64.5066 116.499 -174.1518 62.279 -53.4012 -50.5089 -174.0781 70.2417 66.1319 -57.4373 -173.1175 -27.3594 153.2111 151.6444 -27.7851 1.7717 -179.5476 -177.144 1.5367 25.2523 -155.3831 147.8518 -32.7837 -94.9646 84.4 56.3061 174.0501 -67.9976 179.6506 -62.6053 55.347 -60.9361 56.808 174.7602 -27.2683 153.9594 -149.8463 31.3814 90.6021 -88.1702 177.4993 55.5978 -68.2132 -59.9845 178.114 54.303 58.5299 -63.3717 172.8174 -0.5268 179.5351 179.9294 -0.0087 0.6401 -179.3737 -179.9385 0.0477 0.8446 -179.225 -179.6547 0.2757 179.1839 -1.0054 -0.2353 179.5754 -0.0328 179.8043 -179.9741 -0.1371 179.7375 -0.2632 -0.0447 179.9546 0.0654 -179.9213 -179.7494 0.264 0.0802 -179.9334 -179.9191 0.0673 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 222 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 37 37 37 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= 11781 NPrTT= 59452 LenC2= 10728 LenP2D= 35039. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 235 RedAO= T EigKep= 3.52D-04 NBF= 235 NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00154 0.00277 0.00486 0.00542 0.00825 0.01136 0.01201 0.01435 0.01453 0.01550 0.01661 0.01693 0.01755 0.01810 0.01829 0.01950 0.01958 0.01998 0.02038 0.02062 0.02134 0.02160 0.03337 0.03767 0.04104 0.04165 0.04734 0.05138 0.05396 0.05527 0.05824 0.05961 0.06199 0.06394 0.06797 0.07290 0.08966 0.09083 0.09372 0.09964 0.11860 0.13932 0.14039 0.15443 0.15857 0.15990 0.15998 0.16000 0.16003 0.16027 0.16084 0.16216 0.16770 0.17283 0.18020 0.20374 0.20841 0.21982 0.22110 0.22181 0.22570 0.23529 0.23689 0.24776 0.24851 0.25765 0.26040 0.26686 0.28085 0.28625 0.30059 0.30973 0.31138 0.31400 0.32210 0.32468 0.32484 0.32639 0.32833 0.32944 0.33007 0.33226 0.33263 0.33478 0.33665 0.33846 0.34667 0.34677 0.35160 0.35292 0.35661 0.36869 0.37564 0.40337 0.40788 0.41341 0.42835 0.43400 0.43591 0.46686 0.47181 0.47392 0.47925 0.52075 0.55107 RFO step: Lambda=-1.74973579D-07. 1 2 0.00099137 0.00000083 0.00000132 0.00000123 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 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 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 3.64454 2.78044 1.87244 2.81499 2.80167 2.79505 2.65509 2.67235 1.92271 2.92322 2.96855 2.12674 2.80668 2.57630 2.84069 2.08685 2.09427 2.91159 2.85368 2.92482 2.10459 2.09072 2.12103 2.71719 2.62193 2.67296 2.67504 2.69339 2.07507 2.66941 2.10142 2.08482 2.11578 2.08649 2.08267 2.69494 2.07005 2.67782 2.06918 2.07114 1.89637 1.96916 1.96957 1.93957 1.89048 2.21563 2.17706 1.94986 1.91526 1.92299 1.96453 1.85295 1.85478 2.01570 2.12652 2.14090 1.92055 1.92186 1.87626 1.93359 1.93894 1.87126 1.91461 1.93671 1.88082 1.94359 1.90631 1.88020 1.93178 1.88308 1.95277 1.91976 1.90375 1.87164 2.07857 2.37162 1.83257 2.02560 2.23099 2.02644 2.20817 1.92049 2.15426 2.15196 2.09944 2.03167 1.84946 2.33315 2.10046 1.96221 1.93313 1.81978 1.91818 1.93085 1.89681 1.97445 1.90442 1.93523 1.88611 1.88687 1.87350 2.08930 2.26219 1.93168 2.10602 2.09995 2.07695 2.03367 2.14151 2.10800 2.14548 2.06929 2.06834 -1.05354 1.09999 3.13732 0.73141 2.92295 -1.32380 2.94787 -1.14378 0.89266 -1.13020 3.05173 0.99700 2.92071 0.81945 -1.23528 -1.02122 -3.12130 1.10193 1.21083 -0.88925 -2.94921 -0.00730 3.11720 3.13881 -0.01987 -3.13925 -0.00065 -0.00206 3.13655 3.00829 -0.14546 0.84419 -2.30955 -1.17810 1.95133 -3.04121 1.10563 -0.92743 -0.85810 -2.99444 1.25568 1.16310 -0.97324 -3.00631 -0.38165 2.74049 2.77221 -0.38884 -0.05636 3.10226 3.07220 -0.05237 0.46726 -2.71090 2.59666 -0.58150 -1.60853 1.49649 0.86934 2.94858 -1.28639 3.02427 -1.17967 0.86854 -1.20431 0.87494 2.92315 -0.30299 2.82220 -2.45387 0.67131 1.75486 -1.40314 3.06530 0.90345 -1.19125 -1.07967 3.04166 0.94696 1.01032 -1.15154 3.03695 -0.01525 3.10237 -3.13050 -0.01287 0.03791 -3.10031 -3.13676 0.00820 -0.04324 3.12534 3.11547 0.00086 -3.12918 -0.01255 -0.00704 3.10958 0.01260 -3.11467 3.13111 0.00383 -3.12469 0.01984 -0.00213 -3.14079 0.00908 3.13814 -3.10787 0.02119 -0.00416 -3.13323 3.13456 0.00548 0.00003 0.00002 0.00007 -0.00002 0.00004 0.00002 -0.00003 -0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00004 0.00002 0.00001 -0.00003 0.00000 0.00004 -0.00005 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00000 0.00004 0.00002 -0.00001 -0.00003 0.00001 0.00001 0.00004 -0.00001 -0.00001 -0.00002 0.00001 0.00005 0.00000 0.00000 -0.00002 0.00001 -0.00004 0.00003 -0.00002 0.00005 -0.00004 0.00000 -0.00004 0.00001 0.00004 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00006 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00002 0.00003 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00004 -0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00004 0.00005 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00005 -0.00007 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00003 0.00001 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-0.00002 -0.00003 -0.00001 0.00002 0.00008 0.00003 0.00000 -0.00011 -0.00037 -0.00022 0.00009 -0.00008 0.00035 -0.00027 -0.00020 -0.00016 -0.00021 0.00071 -0.00009 -0.00006 0.00003 -0.00002 -0.00002 -0.00005 -0.00024 0.00014 -0.00029 0.00020 0.00024 -0.00013 0.00035 -0.00047 0.00014 -0.00003 0.00012 -0.00028 -0.00004 -0.00013 0.00018 0.00018 0.00011 0.00043 -0.00037 -0.00005 0.00001 0.00004 -0.00005 -0.00002 -0.00001 0.00002 -0.00001 -0.00025 0.00026 0.00008 -0.00010 0.00002 0.00006 -0.00003 0.00020 -0.00014 0.00006 -0.00014 -0.00012 0.00000 -0.00016 0.00002 0.00007 0.00021 0.00004 -0.00010 0.00006 0.00003 -0.00003 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00066 -0.00083 -0.00089 0.00121 0.00188 0.00159 0.00085 0.00151 0.00122 -0.00100 -0.00102 -0.00106 -0.00048 -0.00050 -0.00053 0.00052 0.00058 0.00042 -0.00008 -0.00003 -0.00019 0.00024 -0.00019 0.00000 -0.00043 0.00012 -0.00006 0.00036 0.00018 -0.00054 -0.00109 -0.00072 -0.00127 -0.00097 -0.00152 0.00138 0.00194 0.00169 0.00152 0.00208 0.00183 0.00175 0.00231 0.00206 0.00017 0.00027 0.00071 0.00082 0.00063 0.00076 0.00005 0.00018 -0.00161 -0.00131 -0.00214 -0.00184 -0.00189 -0.00159 0.00046 0.00034 0.00068 0.00078 0.00067 0.00100 0.00084 0.00072 0.00106 -0.00032 -0.00044 -0.00077 -0.00089 -0.00098 -0.00110 -0.00107 -0.00097 -0.00074 -0.00089 -0.00079 -0.00056 -0.00077 -0.00067 -0.00044 0.00084 0.00051 0.00063 0.00030 -0.00063 -0.00043 -0.00035 -0.00015 -0.00005 0.00032 -0.00014 0.00023 -0.00017 -0.00034 -0.00007 -0.00024 -0.00034 0.00002 -0.00066 -0.00029 0.00066 0.00027 0.00018 -0.00021 -0.00003 -0.00006 0.00014 0.00011 -0.00003 0.00000 0.00036 0.00039 3.64477 2.78040 1.87257 2.81518 2.80185 2.79518 2.65495 2.67239 1.92275 2.92318 2.96842 2.12676 2.80663 2.57640 2.84081 2.08689 2.09418 2.91157 2.85387 2.92470 2.10458 2.09071 2.12104 2.71710 2.62198 2.67297 2.67512 2.69345 2.07505 2.66938 2.10148 2.08484 2.11591 2.08647 2.08264 2.69493 2.07007 2.67790 2.06921 2.07114 1.89626 1.96879 1.96935 1.93967 1.89040 2.21598 2.17680 1.94966 1.91510 1.92278 1.96525 1.85286 1.85473 2.01573 2.12650 2.14088 1.92050 1.92162 1.87641 1.93330 1.93914 1.87151 1.91448 1.93706 1.88035 1.94373 1.90628 1.88032 1.93150 1.88304 1.95265 1.91993 1.90393 1.87175 2.07900 2.37126 1.83252 2.02561 2.23103 2.02640 2.20815 1.92049 2.15428 2.15195 2.09919 2.03193 1.84954 2.33304 2.10048 1.96227 1.93310 1.81998 1.91804 1.93091 1.89667 1.97433 1.90442 1.93507 1.88613 1.88694 1.87371 2.08934 2.26209 1.93174 2.10605 2.09993 2.07694 2.03365 2.14154 2.10799 2.14547 2.06931 2.06834 -1.05420 1.09916 3.13642 0.73262 2.92483 -1.32221 2.94871 -1.14227 0.89388 -1.13120 3.05070 0.99594 2.92023 0.81895 -1.23581 -1.02069 -3.12073 1.10234 1.21075 -0.88928 -2.94940 -0.00706 3.11701 3.13881 -0.02030 -3.13914 -0.00071 -0.00170 3.13673 3.00774 -0.14655 0.84347 -2.31082 -1.17908 1.94982 -3.03983 1.10757 -0.92574 -0.85657 -2.99236 1.25751 1.16486 -0.97094 -3.00424 -0.38148 2.74076 2.77292 -0.38802 -0.05572 3.10301 3.07226 -0.05219 0.46565 -2.71221 2.59452 -0.58334 -1.61042 1.49491 0.86980 2.94893 -1.28571 3.02505 -1.17900 0.86955 -1.20347 0.87566 2.92421 -0.30330 2.82175 -2.45464 0.67042 1.75389 -1.40424 3.06424 0.90248 -1.19199 -1.08056 3.04087 0.94640 1.00955 -1.15220 3.03651 -0.01441 3.10288 -3.12986 -0.01257 0.03728 -3.10075 -3.13711 0.00805 -0.04329 3.12566 3.11532 0.00109 -3.12935 -0.01289 -0.00711 3.10934 0.01226 -3.11465 3.13045 0.00354 -3.12403 0.02011 -0.00195 -3.14100 0.00905 3.13809 -3.10773 0.02131 -0.00419 -3.13323 3.13492 0.00587 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000018 0.007010 0.000991 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.787654e-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 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 12 13 14 15 15 16 16 16 18 18 19 19 20 17 15 37 5 9 16 14 17 34 6 7 21 11 13 10 22 23 9 13 15 24 25 26 12 17 12 18 14 27 19 28 29 30 31 32 20 33 20 35 36 1.9286 1.4713 0.9909 1.4896 1.4826 1.4791 1.405 1.4141 1.0175 1.5469 1.5709 1.1254 1.4852 1.3633 1.5032 1.1043 1.1082 1.5407 1.5101 1.5478 1.1137 1.1064 1.1224 1.4379 1.3875 1.4145 1.4156 1.4253 1.0981 1.4126 1.112 1.1032 1.1196 1.1041 1.1021 1.4261 1.0954 1.417 1.095 1.096 -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 = -0.0001|-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 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 15 5 5 9 14 14 17 3 3 3 6 6 7 5 5 11 5 5 5 10 10 22 9 9 9 13 13 15 3 3 3 8 8 25 7 7 12 6 6 12 10 10 11 6 6 8 4 4 12 2 2 2 8 8 28 3 3 3 30 30 31 1 1 4 11 11 20 14 14 20 18 18 19 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 37 9 16 16 17 34 34 6 7 21 7 21 21 11 13 13 10 22 23 22 23 23 13 15 24 15 24 24 8 25 26 25 26 26 12 17 17 12 18 18 11 14 14 8 27 27 12 19 19 8 28 29 28 29 29 30 31 32 31 32 32 4 10 10 20 33 33 20 35 35 19 36 36 108.6539 112.8244 112.8479 111.1294 108.3167 126.9463 124.7365 111.7187 109.7365 110.1794 112.5595 106.1662 106.2712 115.4909 121.8408 122.6644 110.0394 110.1147 107.502 110.7864 111.093 107.2155 109.699 110.9655 107.7631 111.3598 109.2235 107.7276 110.6826 107.8928 111.8856 109.9939 109.0766 107.2371 119.0935 135.8841 104.9983 116.0586 127.8261 116.1067 126.5189 110.0361 123.43 123.2981 120.2891 116.4061 105.9662 133.6794 120.3477 112.4264 110.7599 104.2657 109.9035 110.6295 108.6794 113.1276 109.1153 110.8805 108.0662 108.1095 107.3436 119.7083 129.6142 110.6772 120.666 120.3185 119.0003 116.5207 122.6996 120.7795 122.927 118.5618 118.5074 -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 = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 37 37 37 9 9 9 16 16 16 5 5 5 16 16 16 5 5 5 9 9 9 17 17 34 34 14 14 34 34 3 3 7 7 21 21 3 3 3 6 6 6 21 21 21 5 5 13 13 5 5 11 11 5 5 22 22 23 23 13 13 13 15 15 15 24 24 24 9 9 15 15 24 24 9 9 9 13 13 13 24 24 24 7 7 17 17 7 7 12 12 6 6 18 18 6 6 12 12 10 10 11 11 4 4 12 12 11 11 33 33 14 14 35 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 18 18 18 18 19 19 19 15 15 15 5 5 5 5 5 5 9 9 9 9 9 9 16 16 16 16 16 16 14 14 14 14 17 17 17 17 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 13 13 13 13 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 12 12 12 12 17 17 17 17 12 12 12 12 18 18 18 18 14 14 14 14 19 19 19 19 20 20 20 20 20 20 20 8 28 29 6 7 21 6 7 21 8 25 26 8 25 26 30 31 32 30 31 32 12 19 12 19 1 10 1 10 11 13 11 13 11 13 10 22 23 10 22 23 10 22 23 12 18 12 18 8 27 8 27 12 17 12 17 12 17 3 25 26 3 25 26 3 25 26 6 27 6 27 6 27 2 28 29 2 28 29 2 28 29 11 14 11 14 1 4 1 4 10 14 10 14 20 33 20 33 4 19 4 19 20 35 20 35 19 36 19 36 18 36 18 -60.3631 63.0249 179.7551 41.9067 167.4726 -75.8483 168.9004 -65.5336 51.1454 -64.7557 174.851 57.1236 167.3444 46.9511 -70.7762 -58.5114 -178.8375 63.1357 69.3757 -50.9504 -168.9772 -0.4184 178.6026 179.8407 -1.1383 -179.866 -0.0371 -0.118 179.711 172.3621 -8.3343 48.3688 -132.3276 -67.5004 111.8032 -174.2485 63.348 -53.138 -49.1652 -171.5687 71.9452 66.6409 -55.7626 -172.2486 -21.8668 157.0186 158.8359 -22.2787 -3.2289 177.7462 176.0244 -3.0005 26.7719 -155.3231 148.7778 -33.3173 -92.1622 85.7428 49.8093 168.9415 -73.7047 173.2779 -67.59 49.7638 -69.0019 50.1303 167.484 -17.3599 161.7 -140.5966 38.4633 100.5463 -80.3937 175.6289 51.7636 -68.2536 -61.8606 174.2741 54.257 57.887 -65.9782 174.0046 -0.8738 177.7528 -179.3642 -0.7376 2.1722 -177.635 -179.723 0.4699 -2.4773 179.0688 178.5031 0.0492 -179.2885 -0.7191 -0.4036 178.1659 0.7219 -178.4577 179.3994 0.2197 -179.0315 1.1366 -0.1221 -179.954 0.5201 179.8024 -178.068 1.2144 -0.2384 -179.5211 179.597 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 316.0879999999998 AuxInfo=1/0/N:16,20,18,19,13,7,9,15,8,11,6,10,14,5,12,17,1,4,3,2/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,15.3,16.3/rA:37BrONNCC3CCCC3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;;s3s8;s7;s6;s10s11;s6s8;s4s12;s2s8;s3;s1s4s10;s11;s14;s18s19;s5;s7;s7;s8;s9;s9;s13;s15;s15;s16;s16;s16;s18;s4;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.929681 0.000000 6.153310 4.919787 0.000000 2.732745 8.707504 6.036474 0.000000 5.177315 5.253052 1.507574 4.649411 0.000000 5.881683 4.282587 2.529513 4.664789 1.532060 0.000000 3.770060 6.393700 2.458151 3.770739 1.563603 2.571548 0.000000 7.864368 2.453610 2.466938 7.044833 2.965955 2.480814 4.155944 0.000000 7.548538 3.802541 1.498451 7.098439 2.501552 2.815905 3.799852 1.543057 0.000000 2.986406 7.046430 3.773487 2.301432 2.491691 2.907482 1.480044 5.062932 4.943961 0.000000 5.430140 5.250271 3.856838 3.620838 2.529529 1.476928 3.010347 3.857780 4.272095 2.555632 0.000000 4.077650 6.496628 4.222783 2.265979 2.772985 2.429767 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7.291094 6.582149 4.343903 5.210113 4.197010 0.000000 8.224906 4.176402 2.104752 8.088484 3.410959 3.886793 4.603680 2.182575 1.106363 5.874796 5.361309 6.099057 3.449508 7.515388 2.852885 2.564754 7.205032 6.335346 8.252153 7.699660 3.808685 4.825860 4.629068 2.427812 0.000000 7.773561 4.111725 2.167575 7.229857 2.749875 3.061044 4.253427 2.182677 1.122398 5.219197 4.369565 5.194964 2.853103 6.531238 2.700342 2.822568 6.535835 5.215514 7.142401 6.538012 2.709758 4.564393 4.654845 3.081769 1.794370 0.000000 7.855476 2.662566 3.925206 6.285201 3.547769 2.138812 4.607979 2.227354 3.481355 4.874192 2.736087 4.076575 1.098079 5.146947 2.718402 5.379625 6.130510 2.850621 5.231663 4.220471 4.116084 5.585384 4.608843 2.705895 4.359454 3.753365 0.000000 10.068135 2.135729 4.147354 9.273005 4.960716 4.592443 6.357123 2.191803 2.727584 7.317558 5.891809 7.049568 3.482780 8.361735 1.112022 5.042369 8.703619 6.353235 8.705871 7.773103 5.333231 6.888512 6.339985 2.539240 2.589491 2.905168 3.793442 0.000000 9.523545 2.044991 4.175479 8.319254 4.457108 3.770194 5.969163 2.194512 2.867771 6.623337 4.810838 6.083163 2.744079 7.269897 1.103240 5.237797 7.965320 5.027584 7.431655 6.400181 4.608100 6.610989 6.180530 3.090009 3.342065 2.577175 2.874068 1.799881 0.000000 6.292264 6.651693 2.177640 6.754366 2.775658 4.144712 3.458169 4.286151 2.826313 4.653385 5.223286 5.333429 4.683717 6.593022 5.290836 1.119624 5.684382 6.454225 7.621790 7.522517 2.501237 3.043844 4.023407 4.765237 3.030259 2.751635 5.763410 5.350214 5.320787 0.000000 7.088355 6.302581 2.115731 7.717541 3.418804 4.619015 3.998743 3.981260 2.612274 5.446740 5.931727 6.171262 4.799246 7.532970 5.012015 1.104123 6.561371 7.187225 8.569769 8.379139 3.696821 3.703713 4.081401 4.070083 2.243906 3.101619 5.867402 4.832633 5.387314 1.799827 0.000000 5.352473 7.090505 2.136418 6.297516 2.769689 4.241912 2.688671 4.590063 3.399792 4.099656 5.259653 5.109284 4.886082 6.356581 5.908123 1.102101 5.031542 6.639600 7.553712 7.634225 3.051446 2.086197 2.889171 4.700592 3.549814 3.853833 5.967090 6.021845 6.206318 1.798689 1.777416 0.000000 7.555905 4.633999 5.330490 5.287355 4.336107 2.888398 5.133135 4.327995 5.175827 4.708447 2.183885 3.409039 2.922436 3.918117 4.703204 6.641148 5.641702 1.095426 3.471217 2.179096 4.497818 6.120632 5.449143 4.976407 6.217523 5.085602 2.355194 5.803657 4.377298 6.759952 7.390105 7.097125 0.000000 3.066683 9.855143 7.076333 1.017454 5.690557 5.697104 4.740234 8.188816 8.129741 3.274783 4.574157 3.250985 6.946022 2.174342 9.405746 7.588641 2.162113 4.991003 2.999445 4.351177 5.659235 5.090229 5.209356 8.536337 9.094044 8.220756 7.232019 10.283387 9.297701 7.650712 8.649603 7.167079 6.082404 0.000000 5.863556 8.847097 7.667186 2.976032 6.218622 5.491991 5.938556 7.881990 8.258679 4.551558 4.013158 3.471325 6.406609 2.205803 8.730983 8.587584 4.282870 3.485181 1.094964 2.189744 6.175370 6.673780 6.389881 8.367887 9.342860 8.208309 6.254458 9.771176 8.456076 8.613930 9.610055 8.526630 4.363523 3.016067 0.000000 7.518881 7.051185 7.253883 4.721448 5.977438 4.773018 6.283493 6.700770 7.402315 5.285707 3.448688 3.861522 5.220686 3.401349 7.183091 8.429203 5.655364 2.174751 2.166033 1.095999 5.995752 7.210035 6.670267 7.272586 8.485657 7.278828 4.727857 8.281006 6.817144 8.473163 9.325410 8.668279 2.481271 5.160191 2.500568 0.000000 10.292857 0.990855 5.109264 9.144387 5.583520 4.685447 6.728680 2.694112 4.085292 7.444008 5.689611 6.940468 3.334031 8.107408 2.019719 6.365646 8.776434 5.859894 8.240542 7.189702 6.241796 7.529744 6.455406 2.487871 4.259909 4.567656 3.032727 2.416605 2.876851 6.907601 6.320677 7.128362 5.190227 10.114314 9.244595 7.552198 0.000000 0.4435600 0.1533235 0.1166731 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= 230 230 230 230 230 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 11781 NPrTT= 59452 LenC2= 10704 LenP2D= 34888. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 235 RedAO= T EigKep= 3.71D-04 NBF= 235 NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235 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= 230 230 230 230 230 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -816.575262342324 -816.625079228924 -0.049816886600 -816.824605241638 -0.199526012714 -816.848621149415 -0.024015907777 -816.894797260207 -0.046176110792 -816.896666048414 -0.001868788207 -816.896764276548 -0.000098228134 -816.896825653561 -0.000061377013 -816.896827443637 -0.000001790076 -816.896827725590 -0.000000281953 -816.896827743287 -0.000000017697 -816.896827746195 -0.000000002908 -816.896827746297 -0.000000000102 -816.896827746312 -0.000000000015 -816.896827746 14 8.045982212180e+02 -4.884813999256e+03 1.769059114733e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=391249444. IVT= 187119 IEndB= 187119 NGot= 939524096 MDV= 554846663 LenX= 554846663 LenY= 554790997 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.46606071e-01 5.34019278e-01 1.19035465e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 8 7 7 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 0.014716595 0.038364318 -0.008876205 -0.002558436 -0.026426568 -0.006376787 -0.003908520 -0.000575905 0.018579404 -0.024135138 -0.013925474 0.004335524 -0.007534428 0.009013659 -0.007903104 0.016113902 0.001651891 0.005850301 -0.002805662 0.009908710 -0.005400540 -0.008975526 0.006954922 0.005513752 0.004292770 0.004853414 -0.015132574 0.004473461 -0.007212139 0.002725329 -0.000909497 0.017957080 -0.003070403 0.011368777 0.003696120 0.001150901 -0.018152254 -0.003456675 -0.004231733 -0.000250888 0.001478046 0.000045926 0.000315821 0.002278344 0.004769351 0.002371619 0.001661586 -0.017637899 0.000712458 -0.026747647 0.005516782 0.003153629 -0.015947982 0.001969998 0.016673032 0.014734014 -0.004601664 -0.017150044 -0.014136103 0.003314940 -0.000652420 0.001574807 -0.002547299 0.000225718 -0.001884847 0.000291851 -0.003292614 -0.001210398 0.004553427 -0.003700250 0.000260930 0.006274107 0.002746652 -0.000557499 -0.000019040 0.001349357 -0.002248038 0.004113131 0.003289038 -0.004049547 -0.001898121 -0.001457404 0.007462326 0.003828584 0.001403906 0.006756846 0.001144709 -0.000208499 -0.004077392 0.009687094 -0.002170780 0.000310580 0.000156600 -0.000388740 0.000852393 0.001360507 -0.004848357 -0.002829351 0.001751823 0.012649303 0.000249575 -0.000963391 0.006415635 -0.005290310 0.000872471 0.001127393 -0.003303308 0.000855192 -0.000299607 0.003859620 -0.010002946 0.038364318 0.008917693 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -816.910265567719 -816.910284994998 -0.000019427279 -816.910284143075 0.000000851924 -816.910285360410 -0.000001217335 -816.910285372985 -0.000000012575 -816.910285387680 -0.000000014696 -816.910285388202 -0.000000000522 -816.910285388243 -0.000000000041 -816.910285388220 0.000000000023 -816.910285388 9 8.040021830431e+02 -4.862156527157e+03 1.758053731364e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=391249444. IVT= 187119 IEndB= 187119 NGot= 939524096 MDV= 554846663 LenX= 554846663 LenY= 554790997 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 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 -18.760080 -14.051867 -13.993032 -9.981725 -9.944643 -9.942544 -9.936729 -9.923271 -9.912458 -9.909879 -9.908955 -9.908817 -9.908685 -9.907959 -9.904241 -9.902498 -9.898919 -9.896061 -9.893500 -0.926051 -0.908182 -0.847392 -0.780900 -0.768907 -0.736802 -0.734877 -0.702847 -0.675232 -0.656231 -0.632744 -0.627190 -0.597243 -0.576687 -0.549297 -0.540308 -0.531862 -0.504123 -0.487706 -0.460755 -0.450709 -0.441216 -0.439795 -0.419890 -0.415896 -0.403944 -0.397236 -0.393175 -0.386833 -0.378574 -0.373441 -0.371766 -0.357403 -0.345857 -0.341367 -0.337823 -0.328602 -0.321167 -0.318413 -0.312065 -0.307459 -0.294712 -0.282645 -0.276800 -0.269824 -0.264653 -0.253297 -0.222646 -0.212449 -0.197874 -0.173805 -0.166510 -0.059673 -0.049093 -0.023579 0.009812 0.022412 0.026608 0.038556 0.046749 0.049169 0.073287 0.078956 0.083605 0.101569 0.105088 0.114750 0.120399 0.122620 0.127801 0.134084 0.138557 0.140866 0.143855 0.150664 0.153975 0.162023 0.170241 0.174496 0.177318 0.187664 0.194112 0.197037 0.202922 0.207663 0.210393 0.219145 0.222792 0.226360 0.240086 0.245952 0.255296 0.261803 0.271322 0.275986 0.278756 0.285477 0.294054 0.295475 0.300662 0.307940 0.310657 0.325871 0.328357 0.336736 0.343422 0.351843 0.357521 0.358910 0.368300 0.370837 0.372993 0.375381 0.380002 0.387079 0.389720 0.399092 0.402279 0.407914 0.416292 0.421228 0.428815 0.437252 0.442385 0.449891 0.458790 0.462741 0.467543 0.487855 0.495207 0.501443 0.512982 0.515641 0.523836 0.534624 0.551999 0.563607 0.569702 0.594211 0.598041 0.598980 0.617077 0.628743 0.629311 0.641714 0.652518 0.670137 0.672414 0.700761 0.726603 0.762246 0.777325 0.793182 0.804322 0.813479 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-0.16176 0.20977 1.17423 0.81367 0.74381 0.51220 0.92659 0.90683 0.82126 0.03752 0.02761 0.23839 1.17438 0.81392 0.74302 0.60287 0.90273 0.92258 0.77425 0.05045 0.18846 0.23533 1.17430 0.81392 0.75964 0.29493 0.86054 0.90685 0.83521 0.01048 -0.08820 0.19916 1.17444 0.81420 0.74110 0.63109 0.91230 0.79766 0.86374 0.17429 0.10186 0.14861 1.17428 0.81429 0.73355 0.69980 0.95196 0.81565 0.91292 0.22760 0.11196 0.19928 1.17440 0.81406 0.72448 0.82626 0.88359 0.74418 0.90421 0.10768 -0.01493 0.28337 1.17435 0.81403 0.74615 0.57065 0.92629 0.91155 0.78227 0.15586 0.09533 0.25532 1.17433 0.81417 0.74507 0.53927 0.93324 0.89564 0.79929 0.15278 0.05503 0.25889 1.17441 0.81415 0.75314 0.52511 0.90185 0.93130 0.76670 -0.05323 0.13108 0.25623 0.50869 0.28505 0.51347 0.26202 0.50675 0.24053 0.51004 0.26605 0.51705 0.26821 0.50977 0.30820 0.51307 0.23010 0.51575 0.29077 0.51537 0.26366 0.50872 0.30161 0.51378 0.26366 0.51582 0.24662 0.51600 0.24743 0.49034 0.18707 0.51445 0.25320 0.51600 0.26580 0.49049 0.17811 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 Br O N N 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 0.012513 -0.431867 -0.111182 -0.385306 -0.164222 0.367593 -0.583726 -0.159818 -0.449549 0.526912 0.237332 -0.202113 -0.407999 0.233181 -0.359277 -0.641285 -0.447304 -0.431787 -0.367708 -0.200742 0.206266 0.224507 0.252722 0.223909 0.214737 0.182026 0.256831 0.193479 0.220975 0.189669 0.222567 0.237563 0.236564 0.322593 0.232350 0.218195 0.331402 0.00000 1.26497523e-01 5.50847531e-01 1.22168724e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3215 1.4001 0.3105 1.4697 -109.0214 -126.5077 -128.5379 -14.3164 3.3691 1.9423 12.3343 -5.1520 -7.1822 -14.3164 3.3691 1.9423 -13.4173 -83.2314 -2.5612 0.6577 -8.6699 -17.3341 -56.1472 -33.3591 9.6835 -10.5686 -5837.5497 -2867.5987 -282.9142 -651.8138 186.4697 -428.6088 -5.1851 73.0269 35.8529 -1657.7791 -1069.6165 -573.6846 27.4712 7.6294 -62.1756 0 -816.9102854 5.687E-9 3.686E-5 9.1702258,-3.8304115,-5.3398143,-10.6439159,2.504814,1.4440782 C01 [X(C16H17Br1N2O1)] 0.1264975 0.5508475 0.1221687 @ -0.000010070 0.000042696 -0.000020678 0.000001041 -0.000040320 0.000045195 0.000012030 -0.000017840 -0.000038501 -0.000032925 -0.000091186 -0.000010711 0.000072148 -0.000055181 -0.000014709 0.000022994 0.000010267 0.000002542 -0.000051760 0.000113888 -0.000072490 -0.000109392 -0.000045143 0.000051098 -0.000032915 -0.000021491 -0.000022837 -0.000054283 -0.000045861 0.000007854 -0.000033332 0.000063193 -0.000021614 0.000013905 0.000015697 0.000030526 -0.000051359 -0.000031000 -0.000019404 -0.000005188 0.000025579 0.000038559 0.000084452 0.000003451 -0.000029039 0.000011432 0.000069445 -0.000065538 0.000055604 -0.000088428 0.000000803 0.000044360 -0.000051975 -0.000011887 0.000061499 0.000066060 0.000005043 -0.000076276 -0.000022947 -0.000007225 -0.000005231 0.000010629 0.000004104 0.000003463 -0.000006259 0.000035555 0.000009276 -0.000007939 0.000024284 0.000013211 0.000042466 0.000005905 0.000012408 0.000011000 0.000002416 0.000012712 0.000006310 0.000013236 0.000039986 -0.000004910 0.000031050 -0.000007581 0.000009226 0.000006602 -0.000012960 0.000016703 0.000023645 0.000004212 -0.000006244 0.000040197 0.000003620 -0.000011747 0.000005940 0.000016444 -0.000022723 0.000003728 -0.000011044 0.000004255 0.000015238 0.000015710 0.000043334 -0.000007447 -0.000002781 -0.000015371 -0.000001918 0.000006777 0.000001508 0.000008002 -0.000020189 0.000030857 -0.000057523 316.0879999999998 AuxInfo=1/0/N:16,20,18,19,13,7,9,15,8,11,6,10,14,5,12,17,1,4,3,2/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,15.3,16.3/rA:37BrONNCC3CCCC3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;;s3s8;s7;s6;s10s11;s6s8;s4s12;s2s8;s3;s1s4s10;s11;s14;s18s19;s5;s7;s7;s8;s9;s9;s13;s15;s15;s16;s16;s16;s18;s4;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000181032 EM64L-G09RevD.01 19-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C16H17BrN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 316.0879999999998 0 1 AuxInfo=1/0/N:16,20,18,19,13,7,9,15,8,11,6,10,14,5,12,17,1,4,3,2/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,15.3,16.3/rA:37BrONNCC3CCCC3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;;s3s8;s7;s6;s10s11;s6s8;s4s12;s2s8;s3;s1s4s10;s11;s14;s18s19;s5;s7;s7;s8;s9;s9;s13;s15;s15;s16;s16;s16;s18;s4;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13573.inp" -scrdir="/scratch/" chk=000181032-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 000181032 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 79 16 14 14 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 78.9183361 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 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000261 0.000077 0.058453 0.010519 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.829415e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1483.1903343617 235 543 235 71 71 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 37 37 37 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 0 316.0879999999998 AuxInfo=1/0/N:16,20,18,19,13,7,9,15,8,11,6,10,14,5,12,17,1,4,3,2/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,15.3,16.3/rA:37BrONNCC3CCCC3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;;s3s8;s7;s6;s10s11;s6s8;s4s12;s2s8;s3;s1s4s10;s11;s14;s18s19;s5;s7;s7;s8;s9;s9;s13;s15;s15;s16;s16;s16;s18;s4;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.180445 0.000000 6.133579 4.995015 0.000000 2.902170 8.886527 6.084312 0.000000 5.150763 5.336643 1.489630 4.689238 0.000000 5.907797 4.367410 2.513430 4.689879 1.546902 0.000000 3.722706 6.617331 2.503426 3.795965 1.570891 2.593284 0.000000 8.000509 2.509568 2.487070 7.175707 3.009770 2.529733 4.310995 0.000000 7.511895 3.859978 1.482579 7.119096 2.475969 2.822085 3.838429 1.540748 0.000000 3.009476 7.249879 3.821480 2.304456 2.519077 2.928527 1.503230 5.208222 4.973441 0.000000 5.481771 5.319420 3.857869 3.622224 2.564440 1.485228 3.015781 3.907552 4.282460 2.547318 0.000000 4.147184 6.644137 4.259306 2.259904 2.820797 2.460152 2.535577 4.974629 5.068949 1.437878 1.414468 0.000000 7.194719 3.015656 2.832386 5.952022 2.544940 1.363321 3.733437 1.510104 2.494569 4.239288 2.500046 3.705548 0.000000 4.118026 7.785331 5.671426 1.405011 4.218484 3.808337 3.754169 6.321521 6.473642 2.345892 2.500694 1.425283 4.966860 0.000000 9.439038 1.471344 3.853474 8.406049 4.366595 3.725564 5.777707 1.547750 2.544788 6.574968 4.922324 6.155483 2.525571 7.416850 0.000000 6.131083 6.256470 1.479075 6.660463 2.473391 3.836377 3.017573 3.796723 2.442670 4.415960 5.033870 5.164917 4.282460 6.498333 4.985142 0.000000 1.928606 8.587260 5.122936 1.414149 3.863723 4.269408 2.679464 6.593331 6.330765 1.387467 3.619076 2.241682 5.580295 2.285326 7.950836 5.522709 0.000000 6.527050 5.388991 5.101716 4.193124 3.897368 2.605468 4.423634 4.610777 5.252610 3.775930 1.415570 2.401404 3.120155 2.823778 5.284982 6.332676 4.602185 0.000000 5.456281 7.847284 6.598714 2.590531 5.162992 4.397099 4.981061 6.795574 7.168850 3.678120 2.918504 2.461974 5.328588 1.412593 7.677363 7.564814 3.683590 2.497741 0.000000 6.500111 6.731376 6.318214 3.782959 4.989574 3.883862 5.205959 6.025733 6.608043 4.190267 2.469180 2.765711 4.528154 2.406456 6.699271 7.453021 4.609655 1.426101 1.417041 0.000000 5.216896 5.845082 2.154578 4.704485 1.125423 2.151490 2.173697 3.638026 2.879989 2.778131 2.846724 3.007700 3.177013 4.260031 4.764760 2.679601 3.961304 4.047185 5.165863 5.036407 0.000000 3.445632 7.418272 2.785232 4.245390 2.209159 3.538249 1.104315 4.997028 4.217818 2.158115 4.007218 3.404933 4.636640 4.474550 6.439742 2.712938 2.948137 5.404167 5.780494 6.125332 2.473169 0.000000 4.078366 6.506182 2.664539 4.299147 2.177848 2.908632 1.108240 4.260467 3.989496 2.164945 3.442163 3.084179 3.791778 4.262962 5.797417 3.299163 3.202049 4.800862 5.440695 5.618124 3.077876 1.781050 0.000000 8.173835 2.726673 2.788256 7.532547 3.507877 3.120081 4.524880 1.113699 2.158987 5.519738 4.457039 5.414038 2.151329 6.759054 2.164621 4.046154 6.876505 5.208445 7.291093 6.582149 4.343903 5.210112 4.197009 0.000000 8.224906 4.176402 2.104753 8.088484 3.410959 3.886793 4.603680 2.182575 1.106363 5.874797 5.361309 6.099057 3.449509 7.515388 2.852885 2.564754 7.205032 6.335346 8.252154 7.699661 3.808686 4.825861 4.629068 2.427811 0.000000 7.773561 4.111725 2.167575 7.229857 2.749875 3.061044 4.253427 2.182678 1.122398 5.219197 4.369565 5.194964 2.853103 6.531239 2.700342 2.822569 6.535835 5.215514 7.142402 6.538013 2.709758 4.564393 4.654844 3.081770 1.794370 0.000000 7.855476 2.662566 3.925207 6.285200 3.547769 2.138812 4.607979 2.227355 3.481355 4.874191 2.736086 4.076574 1.098079 5.146947 2.718402 5.379625 6.130509 2.850620 5.231663 4.220471 4.116084 5.585384 4.608843 2.705895 4.359455 3.753366 0.000000 10.068135 2.135729 4.147354 9.273004 4.960716 4.592443 6.357124 2.191803 2.727584 7.317558 5.891809 7.049568 3.482780 8.361736 1.112022 5.042369 8.703619 6.353234 8.705871 7.773103 5.333232 6.888512 6.339984 2.539241 2.589491 2.905168 3.793443 0.000000 9.523546 2.044991 4.175480 8.319254 4.457109 3.770195 5.969163 2.194513 2.867772 6.623337 4.810839 6.083163 2.744080 7.269897 1.103240 5.237798 7.965321 5.027583 7.431656 6.400182 4.608101 6.610990 6.180530 3.090010 3.342065 2.577176 2.874069 1.799881 0.000000 6.292264 6.651693 2.177640 6.754366 2.775658 4.144712 3.458170 4.286152 2.826313 4.653385 5.223286 5.333429 4.683718 6.593022 5.290836 1.119625 5.684382 6.454225 7.621790 7.522518 2.501237 3.043844 4.023407 4.765237 3.030260 2.751636 5.763411 5.350215 5.320788 0.000000 7.088355 6.302581 2.115731 7.717541 3.418804 4.619016 3.998743 3.981260 2.612274 5.446740 5.931727 6.171262 4.799247 7.532970 5.012015 1.104123 6.561371 7.187225 8.569769 8.379139 3.696821 3.703713 4.081400 4.070083 2.243906 3.101619 5.867403 4.832633 5.387314 1.799827 0.000000 5.352473 7.090505 2.136417 6.297515 2.769689 4.241912 2.688672 4.590062 3.399791 4.099656 5.259653 5.109284 4.886082 6.356581 5.908122 1.102100 5.031542 6.639600 7.553712 7.634225 3.051445 2.086198 2.889171 4.700592 3.549814 3.853832 5.967090 6.021844 6.206318 1.798689 1.777415 0.000000 7.555904 4.633999 5.330490 5.287355 4.336107 2.888398 5.133135 4.327995 5.175827 4.708446 2.183885 3.409038 2.922435 3.918117 4.703205 6.641148 5.641701 1.095425 3.471217 2.179096 4.497818 6.120632 5.449142 4.976407 6.217523 5.085603 2.355193 5.803657 4.377299 6.759953 7.390105 7.097125 0.000000 3.066683 9.855143 7.076333 1.017455 5.690557 5.697104 4.740234 8.188816 8.129741 3.274783 4.574156 3.250985 6.946022 2.174341 9.405746 7.588641 2.162113 4.991003 2.999445 4.351177 5.659234 5.090228 5.209356 8.536336 9.094044 8.220756 7.232019 10.283387 9.297701 7.650712 8.649603 7.167079 6.082404 0.000000 5.863556 8.847097 7.667186 2.976032 6.218621 5.491991 5.938555 7.881990 8.258678 4.551558 4.013157 3.471325 6.406608 2.205803 8.730983 8.587584 4.282870 3.485181 1.094963 2.189743 6.175370 6.673780 6.389880 8.367887 9.342860 8.208309 6.254457 9.771176 8.456076 8.613930 9.610055 8.526630 4.363522 3.016066 0.000000 7.518881 7.051185 7.253883 4.721448 5.977438 4.773018 6.283493 6.700771 7.402315 5.285707 3.448688 3.861522 5.220686 3.401350 7.183091 8.429204 5.655364 2.174751 2.166033 1.095999 5.995752 7.210035 6.670268 7.272586 8.485658 7.278829 4.727856 8.281006 6.817145 8.473164 9.325410 8.668279 2.481271 5.160191 2.500568 0.000000 10.292857 0.990855 5.109264 9.144386 5.583520 4.685447 6.728680 2.694112 4.085292 7.444008 5.689611 6.940468 3.334031 8.107408 2.019719 6.365646 8.776434 5.859894 8.240542 7.189701 6.241796 7.529744 6.455406 2.487872 4.259909 4.567656 3.032727 2.416606 2.876851 6.907601 6.320677 7.128362 5.190227 10.114314 9.244595 7.552198 0.000000 C16H17BrN2O 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 0 316.0879999999998 AuxInfo=1/0/N:16,20,18,19,13,7,9,15,8,11,6,10,14,5,12,17,1,4,3,2/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,15.3,16.3/rA:37BrONNCC3CCCC3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;;s3s8;s7;s6;s10s11;s6s8;s4s12;s2s8;s3;s1s4s10;s11;s14;s18s19;s5;s7;s7;s8;s9;s9;s13;s15;s15;s16;s16;s16;s18;s4;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4435599 0.1533235 0.1166731 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= 11781 NPrTT= 59452 LenC2= 10704 LenP2D= 34888. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 235 RedAO= T EigKep= 3.71D-04 NBF= 235 NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235 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= 230 230 230 230 230 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -816.602573868022 -816.173233094681 0.429340773341 -816.628652569954 -0.455419475272 -816.693099453063 -0.064446883110 -816.888827162314 -0.195727709251 -816.903762053770 -0.014934891455 -816.909896606145 -0.006134552375 -816.910163416864 -0.000266810719 -816.910274002289 -0.000110585425 -816.910276894308 -0.000002892019 -816.910277437250 -0.000000542942 -816.910277504590 -0.000000067340 -816.910277516380 -0.000000011790 -816.910277519329 -0.000000002949 -816.910277519697 -0.000000000367 -816.910277519741 -0.000000000045 -816.910277519742 0.000000000000 -816.910277520 17 8.040022532326e+02 -4.862156398514e+03 1.758053533400e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=391249832. IVT= 187507 IEndB= 187507 NGot= 939524096 MDV= 554846275 LenX= 554846275 LenY= 554790609 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523487 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=391073447. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.16D-14 1.00D-09 XBig12= 6.88D+02 1.88D+01. AX will form 114 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.16D-14 1.00D-09 XBig12= 1.76D+02 1.67D+00. 111 vectors produced by pass 2 Test12= 1.16D-14 1.00D-09 XBig12= 8.51D-01 1.83D-01. 111 vectors produced by pass 3 Test12= 1.16D-14 1.00D-09 XBig12= 4.16D-04 2.39D-03. 74 vectors produced by pass 4 Test12= 1.16D-14 1.00D-09 XBig12= 7.22D-08 4.60D-05. 8 vectors produced by pass 5 Test12= 1.16D-14 1.00D-09 XBig12= 7.09D-12 3.01D-07. 2 vectors produced by pass 6 Test12= 1.16D-14 1.00D-09 XBig12= 2.94D-15 2.81D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 531 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 293.970 6.269 235.973 -5.147 6.317 110.355 542.986 22.472 424.099 -21.420 23.808 192.188 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3619.500S 2017-09-19T23:14:40.000+02:00 -18.76008 -14.05187 -13.99301 -9.98173 -9.94464 -9.94255 -9.93674 -9.92325 -9.91245 -9.90989 -9.90898 -9.90881 -9.90869 -9.90796 -9.90424 -9.90251 -9.89892 -9.89606 -9.89351 -0.92605 -0.90818 -0.84739 -0.78091 -0.76891 -0.73681 -0.73488 -0.70285 -0.67524 -0.65623 -0.63275 -0.62719 -0.59724 -0.57669 -0.54930 -0.54031 -0.53186 -0.50413 -0.48771 -0.46076 -0.45071 -0.44122 -0.43979 -0.41989 -0.41590 -0.40394 -0.39724 -0.39317 -0.38683 -0.37858 -0.37344 -0.37177 -0.35740 -0.34586 -0.34137 -0.33782 -0.32861 -0.32117 -0.31841 -0.31207 -0.30746 -0.29471 -0.28265 -0.27680 -0.26983 -0.26465 -0.25330 -0.22265 -0.21246 -0.19788 -0.17381 -0.16649 -0.05968 -0.04909 -0.02359 0.00980 0.02241 0.02660 0.03856 0.04667 0.04915 0.07330 0.07895 0.08361 0.10157 0.10508 0.11476 0.12039 0.12261 0.12779 0.13409 0.13856 0.14086 0.14385 0.15066 0.15397 0.16202 0.17023 0.17449 0.17731 0.18766 0.19411 0.19702 0.20291 0.20766 0.21038 0.21914 0.22279 0.22635 0.24009 0.24595 0.25530 0.26179 0.27134 0.27595 0.27876 0.28551 0.29407 0.29547 0.30067 0.30791 0.31065 0.32587 0.32835 0.33674 0.34342 0.35185 0.35752 0.35891 0.36832 0.37082 0.37298 0.37536 0.38000 0.38706 0.38973 0.39909 0.40228 0.40796 0.41629 0.42123 0.42881 0.43725 0.44242 0.44989 0.45878 0.46274 0.46755 0.48785 0.49519 0.50140 0.51298 0.51564 0.52384 0.53463 0.55204 0.56359 0.56968 0.59415 0.59804 0.59901 0.61711 0.62874 0.62927 0.64171 0.65252 0.67012 0.67241 0.70075 0.72660 0.76223 0.77730 0.79318 0.80427 0.81347 0.83258 0.84484 0.85236 0.86731 0.89251 0.90495 0.92592 0.93615 0.94688 0.95400 0.97335 0.99443 1.01000 1.01495 1.03795 1.04639 1.05151 1.06726 1.08021 1.09682 1.09890 1.11134 1.12748 1.15399 1.16607 1.17633 1.18561 1.20215 1.21988 1.23537 1.25449 1.26701 1.29585 1.32862 1.36660 1.41914 1.45244 1.47033 1.51300 1.62064 1.67126 8.56838 22.31583 22.49514 22.50615 22.54989 22.57241 22.58718 22.60869 22.62770 22.65430 22.67081 22.68484 22.69127 22.73055 22.77083 22.79449 22.82841 31.50112 31.56772 41.48609 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 Br O N N 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 0.012504 -0.431885 -0.111294 -0.385261 -0.164388 0.367500 -0.583793 -0.159330 -0.449413 0.526975 0.237290 -0.202007 -0.408220 0.233169 -0.359365 -0.641331 -0.447293 -0.432000 -0.367708 -0.200669 0.206411 0.224528 0.252719 0.223818 0.214714 0.181954 0.256912 0.193487 0.220982 0.189650 0.222567 0.237583 0.236663 0.322591 0.232368 0.218176 0.331396 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 Br O N N C C C C C C C C C C C C C C C C 0.012504 -0.100489 -0.111294 -0.062670 0.042024 0.367500 -0.106546 0.064489 -0.052744 0.526975 0.237290 -0.202007 -0.151308 0.233169 0.055105 0.008469 -0.447293 -0.195337 -0.135341 0.017506 0.00000 -2.77406458e-01 -4.88852234e-01 1.35178035e-01 2.93969919e+02 6.26916763e+00 2.35972586e+02 -5.14739850e+00 6.31655899e+00 1.10355431e+02 -5.4385 -0.0007 -0.0006 -0.0006 6.1561 8.1577 24.0477 68.6351 79.5964 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.8956 68.6244 79.5960 93.1622 97.1764 114.8545 130.5785 161.5380 193.0536 222.0416 233.3089 252.1000 266.6737 271.7082 303.2612 310.3287 326.3478 334.2425 381.7120 398.1187 447.0901 462.7314 469.1011 483.2474 513.7672 530.1321 555.3492 581.4267 601.4760 607.1488 621.0477 660.1937 738.8111 745.1182 761.3143 784.0152 817.9643 849.5757 873.4569 884.7918 893.6145 908.6003 953.0904 957.6902 967.7853 989.7797 1008.6834 1041.4876 1047.8956 1053.3345 1061.7474 1097.0842 1105.6251 1107.3340 1137.8095 1146.4338 1154.9164 1173.6158 1177.5369 1187.4751 1226.4589 1239.5765 1259.2593 1267.1975 1282.9009 1290.7522 1295.9670 1306.9310 1314.8956 1321.5530 1343.9175 1355.5219 1371.3747 1378.0318 1395.0922 1419.8536 1434.4224 1440.1827 1458.4633 1466.5684 1468.9920 1476.6481 1482.7864 1494.7683 1576.6473 1611.4513 1622.8342 1663.9016 2796.8448 2833.7739 2862.4214 2930.4894 2949.7306 2984.4341 3019.8530 3034.7312 3053.6625 3073.7337 3090.6349 3114.5105 3127.6843 3144.3562 3160.3088 3557.6347 3614.9149 5.7289 4.3075 5.0809 5.1026 7.2553 3.0794 2.7136 1.7579 1.6952 2.8941 4.1198 5.7567 4.1749 4.4022 3.1786 3.1741 1.8956 2.4427 3.8276 3.9997 3.9430 1.3892 2.6147 3.4301 3.0937 3.9013 3.7937 4.6985 4.7701 4.5235 5.1405 3.3027 4.8119 1.9182 3.6272 2.3753 4.6314 4.7568 1.3736 1.5363 3.9825 1.8347 2.0100 1.4097 3.8879 2.2812 2.6284 2.2999 2.1595 2.3854 2.3435 2.4803 3.0114 1.3895 2.8306 1.4858 1.5131 1.3523 2.2126 1.2803 2.5904 1.5506 1.7182 1.2532 1.4193 2.0662 1.4851 1.7416 1.4064 2.1038 1.4590 1.6770 1.3565 1.3719 2.9461 3.2169 1.1920 4.1995 1.1318 1.0929 1.0779 1.0799 1.0517 3.2844 9.7444 8.3726 7.8876 8.7094 1.0786 1.0697 1.0577 1.0810 1.0686 1.0630 1.0881 1.0736 1.0971 1.0956 1.0992 1.0904 1.0858 1.0918 1.0984 1.0661 1.0809 0.0019 0.0120 0.0190 0.0261 0.0404 0.0239 0.0273 0.0270 0.0372 0.0841 0.1321 0.2156 0.1749 0.1915 0.1722 0.1801 0.1190 0.1608 0.3286 0.3735 0.4644 0.1753 0.3390 0.4719 0.4811 0.6460 0.6894 0.9358 1.0168 0.9825 1.1682 0.8481 1.5475 0.6275 1.2386 0.8602 1.8257 2.0229 0.6174 0.7086 1.8737 0.8924 1.0758 0.7617 2.1455 1.3167 1.5756 1.4698 1.3972 1.5593 1.5565 1.7589 2.1689 1.0038 2.1590 1.1505 1.1891 1.0975 1.8076 1.0637 2.2957 1.4038 1.6053 1.1856 1.3763 2.0282 1.4695 1.7526 1.4326 2.1648 1.5526 1.8155 1.5031 1.5349 3.3783 3.8210 1.4451 5.1320 1.4184 1.3850 1.3705 1.3874 1.3624 4.3237 14.2717 12.8099 12.2389 14.2066 4.9709 5.0611 5.1058 5.4695 5.4783 5.5781 5.8464 5.8255 6.0273 6.0988 6.1860 6.2316 6.2580 6.3601 6.4634 7.9499 8.3223 0.1242 2.0807 2.8292 0.8561 1.1829 1.5499 3.8359 0.2139 1.5835 6.4774 3.8704 7.6177 2.5758 1.8782 1.1547 17.7288 100.3560 63.8555 15.9498 3.6020 3.8817 73.6232 33.3557 6.6449 11.0536 4.3771 3.5190 5.1096 7.3799 2.8470 5.5147 2.8037 10.7612 39.3103 3.1576 48.4315 8.2151 2.2044 17.7200 7.5185 18.4559 0.8633 10.1933 0.8441 97.9279 5.7024 26.9469 7.0191 0.3484 9.3390 44.2266 2.9450 17.2072 3.6045 23.4015 23.2524 3.1473 1.6893 19.6673 2.1130 7.9158 2.9632 5.3531 1.9791 13.9030 13.6959 7.7099 14.8386 20.6131 22.1201 7.3510 1.7065 30.1265 5.7267 97.2418 11.3761 3.7636 63.2637 26.1523 0.8918 4.0209 13.3125 23.1283 1.5882 22.9907 11.0869 8.2031 3.1265 49.4758 75.5714 154.1326 42.4186 102.3072 20.9571 55.2483 44.6315 26.2781 29.3232 29.4403 13.4899 2.5547 11.5939 30.9731 6.5365 84.9504 35 8 7 7 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 -0.01 0.00 0.11 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