Gaussian 09 GINC-KIMIK2065 CBGUSER 000230021 EM64L-G09RevD.01 4-Jan-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 342.1020999999997 0 1 AuxInfo=1/0/N:11,22,7,12,13,14,15,16,17,18,19,8,9,21,20,5,6,10,1,4,2,3/E:(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,21.1/rA:42BrO1ONCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s2s4s6;s7;s8;s8;s9;s9;s12;s13;s14;s15;s3s18s19;s1s16s17;s3;s5;s6;s7;s7;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s4;s4;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15125.inp" -scrdir="/scratch/" chk=000230021.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000230021 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 79 16 16 14 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 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 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 2 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 (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 1 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 22 22 22 21 10 20 22 10 38 39 6 7 8 23 9 10 24 11 25 26 12 13 14 15 27 28 29 16 30 17 31 18 32 19 33 21 34 21 35 20 36 20 37 40 41 42 1.9142 1.2214 1.3766 1.4483 1.3916 1.0091 1.0024 1.5576 1.541 1.5166 1.1245 1.5093 1.5348 1.1191 1.5257 1.1104 1.1067 1.4051 1.4027 1.4074 1.4022 1.0975 1.0958 1.0964 1.3965 1.0948 1.3981 1.0897 1.3895 1.0899 1.3967 1.0953 1.3965 1.0907 1.3954 1.0901 1.411 1.0876 1.4005 1.085 1.0937 1.0981 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 10 10 38 6 6 6 7 7 8 5 5 5 9 9 10 5 5 5 11 11 25 5 5 12 6 6 14 2 2 4 7 7 7 27 27 28 8 8 16 8 8 17 9 9 18 9 9 19 12 12 21 13 13 21 14 14 20 15 15 20 3 3 18 1 1 16 3 3 3 40 40 41 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 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 22 22 22 22 38 39 39 7 8 23 8 23 23 9 10 24 10 24 24 11 25 26 25 26 26 12 13 13 14 15 15 4 6 6 27 28 29 28 29 29 16 30 30 17 31 31 18 32 32 19 33 33 21 34 34 21 35 35 20 36 36 20 37 37 18 19 19 16 17 17 40 41 42 41 42 42 117.8733 119.6476 123.5899 116.4142 111.4319 108.6797 107.5067 112.6144 107.6713 108.7767 112.5978 108.8411 107.6364 107.9262 109.7192 110.1142 111.9102 109.2198 110.5191 109.3317 110.1003 105.5522 119.0409 121.6598 119.2929 119.7887 120.6165 119.5937 119.6053 124.1537 116.2409 111.7553 111.1458 111.707 107.4673 107.1249 107.3977 120.6401 119.691 119.6576 120.6033 120.0455 119.3489 120.6294 120.0481 119.322 120.8825 119.568 119.5471 118.9532 120.0702 120.9764 118.9964 120.0913 120.9123 118.7261 121.8082 119.4657 118.5006 119.8219 121.6773 112.6389 125.6935 121.6676 119.27 119.2193 121.5105 110.3463 101.7332 110.3533 110.9868 111.9899 110.9848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 20 20 20 38 38 39 39 7 7 7 8 8 8 23 23 23 6 6 6 8 8 8 23 23 23 6 6 7 7 23 23 5 5 10 10 24 24 5 5 9 9 24 24 5 5 5 25 25 25 26 26 26 5 5 13 13 5 5 12 12 6 6 15 15 6 6 14 14 8 8 30 30 8 8 31 31 9 9 32 32 9 9 33 33 12 12 34 34 13 13 35 35 14 14 36 36 15 15 37 37 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 22 22 22 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 20 20 20 20 20 20 20 20 18 19 40 41 42 2 6 2 6 9 10 24 9 10 24 9 10 24 11 25 26 11 25 26 11 25 26 12 13 12 13 12 13 14 15 14 15 14 15 2 4 2 4 2 4 27 28 29 27 28 29 27 28 29 16 30 16 30 17 31 17 31 18 32 18 32 19 33 19 33 21 34 21 34 21 35 21 35 20 36 20 36 20 37 20 37 1 17 1 17 1 16 1 16 3 19 3 19 3 18 3 18 -179.8467 0.1441 -62.2573 179.8929 62.0422 -2.1549 177.7566 -175.1289 4.7826 49.5243 169.1471 -71.5277 174.189 -66.1882 53.137 -68.2352 51.3876 170.7128 -176.1742 -54.9701 60.7297 61.3978 -177.3981 -61.6983 -58.5141 62.69 178.3898 95.6717 -83.3994 -140.3644 40.5645 -21.0934 159.8355 -112.0537 67.5537 127.7944 -52.5982 7.8006 -172.592 -37.8362 142.2568 84.6514 -95.2556 -155.604 24.489 -60.1326 179.8101 59.874 178.728 58.6706 -61.2655 63.2002 -56.8571 -176.7932 -179.7542 -0.9834 -0.6608 178.11 179.7424 -0.8073 0.6736 -179.8761 179.67 -0.0846 0.0586 -179.6961 -179.6797 0.8819 -0.0715 -179.51 0.2248 -179.9327 -178.5464 1.2961 -0.2506 179.6882 -179.7047 0.2341 -0.0243 -179.9858 179.7321 -0.2294 0.0495 -179.8285 179.488 -0.3899 -179.9398 0.2099 0.2192 -179.6312 179.9523 -0.1973 0.014 179.8644 179.9935 0.0023 -0.044 179.9648 179.9953 -0.0147 -0.1291 179.8609 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 252 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 42 42 42 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= 14706 NPrTT= 74043 LenC2= 12928 LenP2D= 40948. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 261 RedAO= T EigKep= 5.59D-04 NBF= 261 NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 261 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00225 0.00253 0.00411 0.00494 0.00607 0.00651 0.01053 0.01470 0.01483 0.01606 0.01794 0.02000 0.02002 0.02024 0.02029 0.02064 0.02083 0.02084 0.02090 0.02098 0.02108 0.02111 0.02117 0.02130 0.02132 0.02136 0.02142 0.02147 0.03429 0.03663 0.03784 0.04579 0.04778 0.04867 0.05371 0.05498 0.05591 0.06002 0.06147 0.08423 0.09913 0.10596 0.12298 0.14299 0.14960 0.15990 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16035 0.16063 0.16121 0.16445 0.17109 0.17728 0.18254 0.20729 0.21988 0.22030 0.22194 0.22359 0.22974 0.23536 0.24183 0.24316 0.24872 0.24998 0.25048 0.25541 0.26219 0.27186 0.28305 0.28867 0.29657 0.30006 0.31171 0.31175 0.31659 0.32474 0.32658 0.33011 0.33903 0.33992 0.34105 0.34170 0.34240 0.34302 0.34388 0.34458 0.34740 0.34796 0.34832 0.34886 0.35126 0.35647 0.39246 0.40988 0.41660 0.41782 0.41825 0.44596 0.44867 0.44985 0.45283 0.45970 0.46095 0.46134 0.46340 0.46528 0.47279 0.48216 0.51324 0.81465 RFO step: Lambda=-5.29385384D-08. 1 2 0.00099603 0.00000049 0.00000028 0.00000010 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 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 3.72078 2.39835 2.65348 2.76808 2.60912 1.92790 1.92369 2.97991 2.93282 2.89453 2.09351 2.89442 2.92176 2.09530 2.91705 2.08898 2.09672 2.67842 2.68289 2.68323 2.67699 2.08773 2.08874 2.09088 2.67193 2.07029 2.66930 2.07235 2.65877 2.07355 2.66932 2.07100 2.66180 2.06691 2.66381 2.06728 2.67771 2.06776 2.67875 2.06765 2.09284 2.07845 2.09284 2.05088 2.07059 2.13174 2.08083 1.95148 1.91285 1.84983 1.97052 1.88826 1.88557 1.98104 1.89728 1.87697 1.91441 1.88832 1.90437 1.97337 1.89200 1.92185 1.90931 1.91307 1.85001 2.10668 2.11596 2.06023 2.10067 2.11903 2.06339 2.12555 2.13526 2.02224 1.94801 1.93474 1.93442 1.88420 1.87907 1.88081 2.12009 2.08077 2.08216 2.12023 2.09666 2.06620 2.11746 2.08795 2.07776 2.11587 2.07920 2.08787 2.07420 2.10317 2.10581 2.07378 2.10584 2.10355 2.08957 2.12228 2.07133 2.08775 2.08229 2.11313 2.01299 2.17788 2.09232 2.08510 2.08027 2.11782 1.94327 1.83475 1.94416 1.91432 1.91193 1.91398 3.13761 -0.00564 -1.06552 -3.13716 1.07431 -0.00797 3.11633 3.12624 -0.03264 0.86959 3.00504 -1.21854 3.06828 -1.07946 0.98016 -1.18419 0.95126 3.01088 -3.07223 -0.95215 1.06444 1.04423 -3.11888 -1.10229 -1.04164 1.07845 3.09503 1.79859 -1.31576 -2.29682 0.87201 -0.20941 2.95943 -1.93264 1.19387 2.22462 -0.93206 0.14901 -3.00767 -0.83265 2.32635 1.34267 -1.78152 -2.87483 0.28417 -1.08146 3.10065 1.01289 3.09143 0.99036 -1.09741 1.06992 -1.03115 -3.11892 -3.12194 -0.00001 -0.00674 3.11519 3.12070 -0.03676 0.00565 3.13137 3.12381 -0.01149 -0.00318 -3.13848 -3.12275 0.04265 0.00407 -3.11372 0.00394 -3.14123 -3.11798 0.02005 -0.00178 3.13498 -3.12778 0.00898 -0.00056 -3.14121 3.13477 -0.00588 -0.00122 -3.13682 3.11645 -0.01915 -3.14087 0.00015 0.00430 -3.13787 3.13982 -0.00120 0.00305 -3.13796 -3.13966 0.00350 0.00101 -3.13901 3.14070 -0.00262 -0.00700 3.13287 -0.00002 -0.00003 -0.00002 -0.00002 -0.00001 0.00002 0.00000 0.00004 0.00001 -0.00004 -0.00001 -0.00005 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00001 -0.00004 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 0.00000 0.00002 -0.00006 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 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-0.00029 -0.00042 -0.00043 -0.00041 -0.00031 -0.00026 0.00020 0.00025 0.00043 0.00006 -0.00008 -0.00046 -0.00007 -0.00005 -0.00020 -0.00017 0.00003 0.00006 0.00016 0.00019 -0.00018 -0.00010 -0.00023 -0.00015 -0.00005 -0.00007 0.00032 0.00031 0.00009 0.00002 0.00007 -0.00001 -0.00001 0.00007 -0.00004 0.00004 0.00013 0.00004 0.00005 -0.00004 -0.00001 0.00007 0.00000 0.00008 -0.00018 0.00006 -0.00011 0.00013 0.00016 -0.00010 0.00008 -0.00018 -0.00010 -0.00003 0.00000 -0.00004 -0.00003 0.00005 0.00001 0.00023 0.00003 -0.00012 -0.00003 -0.00017 -0.00005 -0.00005 0.00001 -0.00002 0.00001 -0.00004 0.00004 -0.00002 0.00000 0.00001 0.00004 0.00004 0.00000 0.00001 -0.00007 0.00004 -0.00009 0.00003 -0.00003 0.00000 -0.00005 0.00001 0.00003 0.00002 0.00000 0.00003 0.00001 0.00004 0.00005 0.00002 0.00005 -0.00015 0.00000 -0.00007 0.00007 0.00001 -0.00006 -0.00010 -0.00003 0.00009 0.00009 -0.00016 -0.00020 0.00003 0.00020 0.00013 0.00001 0.00007 -0.00012 -0.00009 0.00000 0.00007 0.00008 0.00011 -0.00007 -0.00003 -0.00006 0.00004 0.00002 0.00001 0.00003 -0.00004 0.00001 -0.00004 -0.00001 0.00003 0.00001 0.00000 0.00003 0.00004 -0.00007 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00003 0.00006 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00005 -0.00005 0.00004 0.00001 -0.00005 0.00003 0.00000 -0.00002 0.00004 0.00000 -0.00004 0.00003 -0.00003 0.00001 -0.00004 0.00003 -0.00003 0.00005 -0.00005 0.00005 0.00014 -0.00010 0.00005 -0.00001 -0.00007 0.00004 0.00031 -0.00036 -0.00010 0.00052 0.00053 0.00045 0.00045 0.00045 0.00037 0.00047 0.00047 0.00039 0.00087 0.00082 0.00080 0.00097 0.00092 0.00090 0.00082 0.00077 0.00075 0.00096 0.00045 0.00090 0.00039 0.00106 0.00055 0.00058 0.00068 0.00081 0.00091 0.00061 0.00071 -0.00084 -0.00110 -0.00104 -0.00130 -0.00076 -0.00103 -0.00042 -0.00044 -0.00041 -0.00030 -0.00032 -0.00029 -0.00044 -0.00046 -0.00043 -0.00028 -0.00024 0.00021 0.00025 0.00040 0.00002 -0.00010 -0.00048 -0.00009 -0.00006 -0.00018 -0.00016 0.00005 0.00009 0.00015 0.00019 -0.00018 -0.00010 -0.00023 -0.00015 -0.00005 -0.00006 0.00033 0.00031 0.00008 0.00001 0.00006 -0.00001 -0.00001 0.00007 -0.00005 0.00003 0.00013 0.00003 0.00005 -0.00005 -0.00002 0.00008 0.00000 0.00010 -0.00017 0.00006 -0.00010 0.00012 0.00015 -0.00009 0.00007 -0.00018 3.72068 2.39832 2.65348 2.76804 2.60909 1.92795 1.92369 2.98014 2.93286 2.89440 2.09348 2.89424 2.92171 2.09525 2.91707 2.08895 2.09673 2.67838 2.68293 2.68321 2.67699 2.08774 2.08878 2.09093 2.67193 2.07031 2.66922 2.07239 2.65868 2.07358 2.66929 2.07100 2.66175 2.06693 2.66384 2.06730 2.67770 2.06780 2.67876 2.06769 2.09289 2.07846 2.09288 2.05073 2.07059 2.13167 2.08090 1.95148 1.91279 1.84973 1.97050 1.88836 1.88566 1.98088 1.89708 1.87700 1.91460 1.88845 1.90438 1.97344 1.89188 1.92176 1.90931 1.91314 1.85009 2.10679 2.11589 2.06021 2.10061 2.11907 2.06341 2.12556 2.13529 2.02220 1.94802 1.93471 1.93441 1.88423 1.87908 1.88081 2.12012 2.08081 2.08209 2.12024 2.09665 2.06619 2.11745 2.08794 2.07778 2.11584 2.07926 2.08785 2.07419 2.10317 2.10583 2.07378 2.10590 2.10350 2.08961 2.12229 2.07129 2.08778 2.08229 2.11311 2.01303 2.17788 2.09228 2.08512 2.08024 2.11783 1.94323 1.83478 1.94413 1.91437 1.91187 1.91404 3.13775 -0.00574 -1.06547 -3.13717 1.07424 -0.00793 3.11663 3.12588 -0.03274 0.87011 3.00556 -1.21809 3.06873 -1.07901 0.98053 -1.18372 0.95173 3.01126 -3.07136 -0.95132 1.06525 1.04520 -3.11795 -1.10139 -1.04082 1.07921 3.09578 1.79954 -1.31531 -2.29592 0.87241 -0.20835 2.95998 -1.93205 1.19456 2.22542 -0.93115 0.14961 -3.00696 -0.83348 2.32525 1.34164 -1.78282 -2.87559 0.28314 -1.08188 3.10022 1.01248 3.09113 0.99004 -1.09770 1.06947 -1.03161 -3.11935 -3.12222 -0.00025 -0.00653 3.11544 3.12110 -0.03674 0.00555 3.13089 3.12372 -0.01156 -0.00336 -3.13864 -3.12270 0.04274 0.00422 -3.11353 0.00375 -3.14133 -3.11820 0.01990 -0.00183 3.13491 -3.12745 0.00930 -0.00048 -3.14120 3.13483 -0.00589 -0.00124 -3.13675 3.11640 -0.01911 -3.14074 0.00018 0.00435 -3.13792 3.13980 -0.00112 0.00305 -3.13787 -3.13983 0.00356 0.00091 -3.13889 3.14085 -0.00271 -0.00693 3.13269 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000011 0.003892 0.000996 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.399492e-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 1 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 22 22 22 21 10 20 22 10 38 39 6 7 8 23 9 10 24 11 25 26 12 13 14 15 27 28 29 16 30 17 31 18 32 19 33 21 34 21 35 20 36 20 37 40 41 42 1.969 1.2692 1.4042 1.4648 1.3807 1.0202 1.018 1.5769 1.552 1.5317 1.1078 1.5317 1.5461 1.1088 1.5436 1.1054 1.1095 1.4174 1.4197 1.4199 1.4166 1.1048 1.1053 1.1064 1.4139 1.0956 1.4125 1.0966 1.407 1.0973 1.4125 1.0959 1.4086 1.0938 1.4096 1.094 1.417 1.0942 1.4175 1.0942 1.1075 1.0999 1.1075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 20 10 10 38 6 6 6 7 7 8 5 5 5 9 9 10 5 5 5 11 11 25 5 5 12 6 6 14 2 2 4 7 7 7 27 27 28 8 8 16 8 8 17 9 9 18 9 9 19 12 12 21 13 13 21 14 14 20 15 15 20 3 3 18 1 1 16 3 3 3 40 40 41 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 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 22 22 22 22 38 39 39 7 8 23 8 23 23 9 10 24 10 24 24 11 25 26 25 26 26 12 13 13 14 15 15 4 6 6 27 28 29 28 29 29 16 30 30 17 31 31 18 32 32 19 33 33 21 34 34 21 35 35 20 36 36 20 37 37 18 19 19 16 17 17 40 41 42 41 42 42 117.5069 118.6359 122.1399 119.2228 111.8114 109.5984 105.9874 112.9027 108.1894 108.0354 113.5054 108.7059 107.5423 109.6874 108.1929 109.1126 113.0657 108.4036 110.1141 109.3954 109.6108 105.9977 120.7042 121.2355 118.0427 120.3595 121.4115 118.2236 121.7849 122.3415 115.8659 111.6126 110.8527 110.8343 107.9568 107.6628 107.7624 121.4723 119.2195 119.2988 121.48 120.1295 118.3844 121.3215 119.6308 119.0467 121.2304 119.1294 119.6262 118.8428 120.5026 120.6543 118.8191 120.656 120.5243 119.7234 121.5979 118.6787 119.6192 119.3063 121.0736 115.3355 124.7831 119.8813 119.4672 119.1907 121.3421 111.3414 105.1237 111.3923 109.6823 109.5453 109.6632 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 22 22 20 20 20 38 38 39 39 7 7 7 8 8 8 23 23 23 6 6 6 8 8 8 23 23 23 6 6 7 7 23 23 5 5 10 10 24 24 5 5 9 9 24 24 5 5 5 25 25 25 26 26 26 5 5 13 13 5 5 12 12 6 6 15 15 6 6 14 14 8 8 30 30 8 8 31 31 9 9 32 32 9 9 33 33 12 12 34 34 13 13 35 35 14 14 36 36 15 15 37 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 20 20 22 22 22 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 20 20 20 20 20 20 20 18 19 40 41 42 2 6 2 6 9 10 24 9 10 24 9 10 24 11 25 26 11 25 26 11 25 26 12 13 12 13 12 13 14 15 14 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0.2003 0.0581 -179.8521 179.9488 -0.15 -0.401 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 342.1020999999997 AuxInfo=1/0/N:11,22,7,12,13,14,15,16,17,18,19,8,9,21,20,5,6,10,1,4,2,3/E:(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,21.1/rA:42BrO1ONCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s2s4s6;s7;s8;s8;s9;s9;s12;s13;s14;s15;s3s18s19;s1s16s17;s3;s5;s6;s7;s7;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s4;s4;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.920463 0.000000 12.493283 6.749514 0.000000 6.950393 2.260099 6.867799 0.000000 6.219194 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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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.21221 0.78696 0.96342 1.34019 1.36989 0.18494 0.53939 0.53419 0.01096 0.02168 0.03018 1.13240 0.85927 0.96577 0.84439 1.04516 1.30305 1.07358 0.37488 0.44826 0.20069 1.13228 0.85938 0.94354 0.89144 1.01535 1.29594 1.13990 0.20094 0.46208 0.31687 1.15913 0.83124 0.82767 0.72706 1.17387 0.96977 1.00342 0.53685 0.19132 0.20168 1.17430 0.81395 0.71913 0.65665 0.85793 0.85314 0.91887 0.01920 0.02909 0.20135 1.17427 0.81385 0.71969 0.69332 0.88259 0.87149 0.89584 0.07475 0.12310 0.19200 1.17426 0.81417 0.72077 0.65184 0.91625 0.85948 0.89357 0.17996 0.06842 0.15042 1.17436 0.81384 0.75381 0.40773 0.90789 0.77367 0.91860 -0.14144 0.19078 -0.33076 1.17432 0.81388 0.74950 0.39651 0.89081 0.80281 0.92111 -0.16421 0.20152 -0.33036 1.17455 0.81389 0.79164 0.25194 0.72918 0.86894 0.88590 0.13455 0.07371 0.05304 1.17421 0.81431 0.72412 0.68969 0.92012 0.88474 0.91929 0.21335 0.15588 0.22294 1.17437 0.81396 0.75510 0.55629 0.91752 0.76456 0.94501 0.06554 0.21656 0.21251 1.17433 0.81398 0.75053 0.53498 0.91812 0.78311 0.93590 0.09508 0.23746 0.16269 1.17436 0.81400 0.75169 0.53575 0.92891 0.77429 0.92729 0.11489 0.25184 0.16968 1.17433 0.81393 0.74847 0.56856 0.92534 0.76557 0.94246 0.06198 0.21485 0.15467 1.17436 0.81403 0.75358 0.52048 0.92817 0.78210 0.92171 0.02313 0.22426 0.05626 1.17435 0.81403 0.75269 0.52107 0.91878 0.78275 0.93169 -0.00860 0.20305 0.11476 1.17432 0.81406 0.74862 0.54622 0.93063 0.79116 0.92050 0.07945 0.23245 0.13591 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.1020999999997 AuxInfo=1/0/N:11,22,7,12,13,14,15,16,17,18,19,8,9,21,20,5,6,10,1,4,2,3/E:(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,21.1/rA:42BrO1ONCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s2s4s6;s7;s8;s8;s9;s9;s12;s13;s14;s15;s3s18s19;s1s16s17;s3;s5;s6;s7;s7;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s4;s4;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.097036 0.000000 12.743182 6.809211 0.000000 6.817846 2.315821 7.149960 0.000000 6.333996 2.946612 6.567971 3.655663 0.000000 7.005234 2.469972 5.779341 2.481820 1.576900 0.000000 7.098918 4.394426 6.307133 4.969999 1.551983 2.591116 0.000000 4.802469 3.393160 8.042590 3.763981 1.531717 2.540298 2.570032 0.000000 8.523384 3.169164 4.248634 3.387054 2.599844 1.531660 3.013250 3.923778 0.000000 6.832590 1.269152 6.499957 1.380686 2.537909 1.546131 3.926965 2.987134 2.516367 0.000000 7.038313 5.334662 7.413142 6.219805 2.582378 3.978827 1.543638 3.093847 4.450132 5.111563 0.000000 4.251786 3.330370 8.963925 4.108953 2.563611 3.501758 3.744140 1.417358 4.869733 3.368918 3.935401 0.000000 4.248332 4.553162 8.701007 4.270420 2.572371 3.254685 3.087475 1.419724 4.634033 3.867134 3.585554 2.432398 0.000000 9.311545 4.503556 3.684892 4.195009 3.623637 2.561348 3.579819 4.860499 1.419902 3.669312 5.063104 5.991546 5.245421 0.000000 9.338903 3.149007 3.765279 4.091348 3.266397 2.571849 3.707466 4.678309 1.416602 3.044848 4.885659 5.355303 5.652378 2.434205 0.000000 2.930771 4.447747 10.317396 4.868163 3.872246 4.703626 4.922929 2.469947 6.155260 4.444470 4.956298 1.413923 2.823406 7.198782 6.722999 0.000000 2.927651 5.432050 10.086058 5.005127 3.877274 4.519534 4.438289 2.470892 5.967268 4.835490 4.680452 2.824078 1.412532 6.582935 6.963015 2.456962 0.000000 10.701399 5.501157 2.383766 5.366131 4.819947 3.863406 4.591166 6.165282 2.464279 4.835905 5.944986 7.256205 6.604169 1.406960 2.821607 8.516673 7.961299 0.000000 10.730341 4.455921 2.500410 5.289304 4.559170 3.874421 4.694806 6.025878 2.465159 4.381768 5.795805 6.740801 6.938542 2.820805 1.412542 8.120086 8.285268 2.453293 0.000000 11.351142 5.483671 1.404161 5.833685 5.204184 4.379176 5.070266 6.663257 2.847693 5.126911 6.271620 7.580915 7.347894 2.442194 2.446202 8.925109 8.724625 1.416982 1.417533 0.000000 1.968951 5.370071 10.804933 5.256832 4.365057 5.100422 5.183873 2.833523 6.602290 5.060323 5.252548 2.429971 2.429393 7.433867 7.405491 1.408563 1.409629 8.807500 8.788148 9.414905 0.000000 13.578483 7.272579 1.464805 7.949895 7.330041 6.658186 7.145642 8.833637 5.152470 7.203929 8.101917 9.603358 9.652164 4.893871 4.304149 10.992368 11.034063 3.725063 2.892509 2.453004 11.627014 0.000000 6.759480 2.573383 6.543651 3.981912 1.107838 2.162459 2.170109 2.150394 2.862442 2.668704 2.806875 2.614418 3.451862 4.105292 3.021672 4.024692 4.617651 5.129278 4.307909 5.212884 4.823977 7.096624 0.000000 6.762826 3.333629 6.189851 2.539696 2.184037 1.108786 2.886444 2.716762 2.153104 2.177742 4.318323 3.862173 2.914151 2.606668 3.455381 4.852812 4.129115 4.011394 4.616446 4.836191 4.942540 7.236526 3.065327 0.000000 8.163386 4.556423 5.298800 5.244898 2.171156 2.765320 1.105438 3.505077 2.578829 4.144631 2.176729 4.604032 4.114154 3.018800 3.065618 5.875659 5.495508 3.781097 3.820541 4.127865 6.227857 6.108355 2.492459 3.204443 0.000000 7.014510 5.008105 6.555934 5.092584 2.196377 2.845504 1.109536 2.854429 3.322064 4.291314 2.182560 4.208125 2.844801 3.516222 4.315189 5.210498 4.175118 4.593981 5.238107 5.354283 5.177469 7.566291 3.095061 2.700396 1.768932 0.000000 6.107619 5.594051 8.400395 6.340634 2.874304 4.349758 2.204460 2.795423 5.121523 5.347150 1.104782 3.512369 3.050934 5.766532 5.680471 4.281537 3.908376 6.783332 6.712700 7.207234 4.432968 9.129693 3.212947 4.549650 3.106926 2.551954 0.000000 7.852667 6.326062 7.480808 7.124190 3.539903 4.780622 2.195275 4.112557 5.030415 6.043407 1.105312 5.016387 4.396252 5.403093 5.460771 5.972182 5.456274 6.119107 6.172121 6.473024 6.144998 8.188093 3.804250 5.023481 2.506428 2.526576 1.787513 0.000000 7.391986 5.160537 7.447321 6.438234 2.832476 4.275725 2.195899 3.439775 4.652896 5.202173 1.106449 3.955664 4.252718 5.464117 4.774604 5.053014 5.291046 6.249528 5.653931 6.333466 5.614559 7.947311 2.604669 4.850094 2.546186 3.107555 1.785091 1.786652 0.000000 5.102124 2.856161 8.737813 4.226447 2.757969 3.654017 4.023598 2.173740 4.833737 3.299315 4.175125 1.095552 3.426671 6.105626 5.026909 2.171518 3.919455 7.263843 6.381020 7.383615 3.421494 9.223331 2.353536 4.281729 4.699231 4.709874 3.953443 5.277459 3.911521 0.000000 5.088476 5.060909 8.272869 4.538941 2.788270 3.251766 2.865243 2.186609 4.429106 4.192792 3.557030 3.433466 1.096642 4.753165 5.601173 3.919840 2.161170 6.079017 6.771648 6.974673 3.415957 9.335165 3.833126 2.659551 3.811079 2.247426 3.178123 4.160607 4.423180 4.343181 0.000000 8.950105 4.984067 4.547147 4.237137 3.808744 2.761183 3.680969 4.802990 2.181910 3.951336 5.183126 6.049393 4.885274 1.097274 3.431882 7.124888 6.155415 2.163947 3.918037 3.431735 7.151495 5.853081 4.533227 2.344247 3.359480 3.288776 5.744643 5.480259 5.776440 6.352299 4.230608 0.000000 8.997458 2.500383 4.665964 4.029140 3.185991 2.770944 3.913948 4.470077 2.172389 2.832518 4.889137 4.869821 5.637569 3.427647 1.095928 6.238985 6.859798 3.917326 2.174132 3.438279 7.096640 4.962679 2.611981 3.822380 3.451828 4.698374 5.605742 5.602833 4.580039 4.351124 5.794634 4.338589 0.000000 3.034981 4.866671 11.073720 5.484269 4.745787 5.555670 5.849795 3.459327 6.965523 5.087316 5.779137 2.182985 3.917165 8.093883 7.389491 1.093762 3.447802 9.381219 8.780692 9.688719 2.179763 11.654203 4.705418 5.801384 6.754880 6.230568 5.111384 6.804324 5.719844 2.505322 5.013590 8.090474 6.779822 0.000000 3.026859 6.399200 10.693238 5.703965 4.754832 5.281955 5.117926 3.461748 6.673297 5.688219 5.354939 3.918029 2.183524 7.109121 7.776380 3.446932 1.093956 8.477545 9.053095 9.363372 2.179506 11.727062 5.588372 4.710500 6.163412 4.649909 4.548716 5.986303 6.087503 5.013404 2.491776 6.535646 7.772428 4.350017 0.000000 11.392667 6.521122 2.561679 6.156623 5.702795 4.748879 5.323003 6.981852 3.462739 5.767239 6.649377 8.150961 7.257869 2.188632 3.915643 9.363872 8.588198 1.094213 3.435923 2.166399 9.538788 4.023265 6.111859 4.705522 4.534417 5.149016 7.470863 6.694393 7.053448 8.238467 6.607088 2.513184 5.011325 10.271934 8.995976 0.000000 11.407319 4.877953 2.791688 6.009553 5.284163 4.740210 5.462520 6.734144 3.447519 5.055108 6.394208 7.293920 7.763178 3.914814 2.169208 8.684782 9.085074 3.452088 1.094154 2.192632 9.474988 2.590049 4.834662 5.579416 4.580106 6.125250 7.335918 6.767195 6.081127 6.790323 7.683847 5.012077 2.489934 9.250403 9.910883 4.346995 0.000000 7.006980 2.544743 7.796289 1.020201 4.481728 3.420612 5.879752 4.464340 4.246252 2.072970 7.053688 4.528779 5.016885 5.095643 4.743691 5.136283 5.574270 6.177134 5.892333 6.525718 5.615400 8.491024 4.654909 3.555952 6.156680 6.064667 7.132994 8.003338 7.183891 4.530296 5.404162 5.193460 4.534328 5.577548 6.283799 6.975707 6.495717 0.000000 6.867900 3.237029 7.199386 1.017971 3.923096 2.650389 5.042423 3.983675 3.518687 2.106651 6.375622 4.565731 4.167156 4.004584 4.486531 5.233502 4.884578 5.218068 5.603554 5.913133 5.360976 8.150905 4.481981 2.274050 5.339692 4.942452 6.468157 7.197064 6.755326 4.880507 4.235414 3.800433 4.641752 5.961050 5.417515 5.868451 6.441306 1.758157 0.000000 13.394174 7.204423 2.133758 8.153878 7.087051 6.645682 6.815077 8.610343 5.200469 7.248494 7.596435 9.328739 9.500576 5.120869 4.226488 10.737841 10.887678 4.092451 2.877532 2.775522 11.430679 1.107484 6.750023 7.319883 5.753581 7.345725 8.656626 7.640912 7.338601 8.896114 9.232710 6.119700 4.758042 11.370020 11.622282 4.519471 2.387351 8.719685 8.427642 0.000000 14.597517 8.350358 2.048423 8.928580 8.342756 7.654646 8.068804 9.849392 6.132012 8.239331 9.005681 10.662389 10.612028 5.716563 5.370500 12.048725 12.002314 4.431927 3.964918 3.329340 12.645554 1.099866 8.150955 8.164700 7.010173 8.423556 10.049320 9.005394 8.884334 10.305841 10.233745 6.595512 6.059112 12.730002 12.655472 4.489262 3.684005 9.471332 9.072295 1.804644 0.000000 13.559023 6.936343 2.134386 7.650174 7.439837 6.660940 7.483470 8.897965 5.208558 6.969224 8.493883 9.553398 9.792058 5.128205 4.232029 10.925420 11.135345 4.097862 2.880931 2.779864 11.633384 1.107481 7.131121 7.299625 6.512531 7.960696 9.478623 8.710930 8.279580 9.101104 9.566687 6.129030 4.753488 11.520683 11.874891 4.523731 2.382006 8.074332 7.932123 1.809337 1.804430 0.000000 0.6608119 0.0768192 0.0740808 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= 250 250 250 250 250 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 14706 NPrTT= 74043 LenC2= 12860 LenP2D= 40629. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 261 RedAO= T EigKep= 5.94D-04 NBF= 261 NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 261 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= 249 249 249 249 250 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -914.887859219757 -914.928540559090 -0.040681339333 -915.173565871904 -0.245025312814 -914.023207497625 1.150358374279 -915.167948046066 -1.144740548441 -915.297651484693 -0.129703438626 -915.298937434440 -0.001285949747 -915.299279785762 -0.000342351322 -915.299355916103 -0.000076130340 -915.299360864278 -0.000004948175 -915.299361102331 -0.000000238053 -915.299361139387 -0.000000037056 -915.299361146434 -0.000000007047 -915.299361147076 -0.000000000642 -915.299361147118 -0.000000000042 -915.299361147120 -0.000000000002 -915.299361147 16 9.028158889099e+02 -5.553137752764e+03 2.021728576041e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 226129 IEndB= 226129 NGot= 402653184 MDV= 402512078 LenX= 402512078 LenY= 402443516 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. -1.58205735e+00 3.28512554e-01 -3.98795080e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 35 8 8 7 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 0.019529119 0.003843099 -0.002032831 0.006787192 -0.019648737 0.064150548 -0.010950428 -0.000771406 -0.005257410 -0.001988782 -0.007286589 -0.001180697 -0.003975191 -0.005070989 0.005006102 0.004452850 0.003135380 -0.003885357 -0.007999308 0.000388524 0.000216184 -0.009274443 -0.004193361 0.007868880 0.004845568 0.002933099 -0.003330070 0.000038568 0.030324135 -0.054217034 0.002991468 -0.004980848 -0.002144759 -0.002201139 -0.000078205 0.007122122 -0.002946492 -0.000065861 -0.003997757 0.002737099 0.001649054 -0.004344537 0.006300439 -0.001036767 0.008136547 0.005221938 0.002773204 0.008826833 0.002021391 -0.000501673 -0.010613700 0.000506800 -0.000097646 0.000542301 -0.003075026 -0.001378401 0.003620503 -0.001405630 0.001882195 -0.012686671 -0.001030552 0.000063274 0.000789602 -0.007732731 0.000707479 -0.011340120 0.001614321 0.004084141 -0.009282756 -0.002535371 -0.000877819 0.006829892 0.003117704 0.000915354 0.000036929 -0.000006797 0.000258867 -0.001432743 0.004729999 0.000409439 -0.000863269 -0.002216256 -0.005062181 -0.003557980 -0.001828884 -0.000476108 0.006377265 -0.000220805 -0.000882424 -0.000330997 -0.000872395 -0.001282877 -0.003644486 0.003147405 0.001013674 -0.003506322 0.000389381 0.000581638 0.000123708 0.002165751 0.000590486 0.001217383 0.002252748 0.000105751 -0.002039313 -0.003578807 -0.000192020 -0.002335974 -0.003351105 -0.001311673 0.004943004 0.002002915 0.004036968 0.009983104 -0.002361421 -0.000034142 -0.015721224 0.000278794 -0.006430221 0.006684456 -0.004273655 -0.001795146 0.006904255 -0.001306230 0.003759335 0.008366390 0.064150548 0.009458548 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -915.312045737293 -915.312134890009 -0.000089152717 -915.312132905787 0.000001984222 -915.312135405951 -0.000002500164 -915.312135437280 -0.000000031329 -915.312135458857 -0.000000021577 -915.312135459818 -0.000000000961 -915.312135459905 -0.000000000087 -915.312135459924 -0.000000000018 -915.312135460 9 9.018084778233e+02 -5.506607378600e+03 1.999049280593e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 226129 IEndB= 226129 NGot= 402653184 MDV= 402512078 LenX= 402512078 LenY= 402443516 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.794031 -18.735049 -14.027246 -10.007335 -9.966026 -9.960592 -9.952712 -9.925575 -9.920082 -9.919148 -9.917846 -9.915238 -9.914937 -9.913049 -9.910573 -9.910302 -9.908317 -9.905478 -9.904647 -9.893059 -9.879005 -0.969252 -0.947633 -0.831671 -0.799644 -0.783359 -0.757490 -0.732528 -0.698804 -0.686670 -0.681376 -0.669405 -0.660447 -0.624666 -0.595080 -0.563351 -0.557025 -0.547389 -0.540582 -0.525547 -0.508469 -0.491994 -0.478250 -0.461604 -0.442970 -0.429979 -0.425062 -0.414421 -0.412019 -0.407756 -0.402143 -0.397373 -0.386177 -0.383139 -0.376562 -0.367144 -0.364648 -0.354914 -0.350122 -0.341287 -0.336520 -0.328724 -0.325512 -0.317924 -0.314410 -0.303599 -0.299627 -0.284231 -0.283310 -0.280118 -0.275857 -0.266145 -0.251546 -0.237748 -0.232640 -0.228964 -0.213776 -0.208120 -0.189557 -0.049475 -0.046070 -0.044162 -0.041541 -0.038057 -0.014314 0.040816 0.045001 0.046653 0.052831 0.060420 0.079964 0.085098 0.089765 0.090189 0.092828 0.099957 0.103083 0.107036 0.117398 0.132380 0.139031 0.143440 0.148383 0.153948 0.157110 0.163566 0.165033 0.166489 0.167978 0.171806 0.179531 0.181950 0.185217 0.188237 0.191173 0.198581 0.206474 0.207731 0.213992 0.223277 0.229301 0.232446 0.238812 0.246788 0.257121 0.264367 0.276120 0.279756 0.288299 0.290618 0.295119 0.296383 0.301028 0.312085 0.318191 0.320404 0.328999 0.330952 0.339585 0.343704 0.350564 0.354658 0.359248 0.367558 0.368814 0.375869 0.386575 0.391722 0.398345 0.400848 0.405258 0.407591 0.413046 0.420075 0.421588 0.423709 0.428824 0.434065 0.444183 0.444512 0.447971 0.453427 0.462554 0.468451 0.470443 0.476823 0.483554 0.494125 0.504544 0.511212 0.538400 0.543571 0.552654 0.565695 0.580448 0.587777 0.595692 0.600971 0.606750 0.615928 0.618477 0.625731 0.636591 0.654879 0.665536 0.689891 0.711831 0.728316 0.740901 0.763720 0.769690 0.783204 0.794451 0.794715 0.803897 0.819113 0.852597 0.865482 0.886383 0.905226 0.914687 0.917679 0.925052 0.933603 0.938886 0.961765 0.965871 0.981039 0.999247 1.017992 1.023823 1.034122 1.046452 1.049482 1.061321 1.072185 1.076503 1.100499 1.113881 1.128972 1.135528 1.145727 1.168545 1.183557 1.196726 1.207451 1.223536 1.251021 1.272751 1.323627 1.365464 1.379983 1.391498 1.432477 1.451148 1.506746 1.538467 1.751711 1.795241 7.470845 22.280021 22.350278 22.486670 22.510411 22.528276 22.553208 22.566228 22.578460 22.586387 22.629009 22.643135 22.673693 22.694647 22.711020 22.712326 22.730943 22.779632 22.789750 31.454550 41.557747 41.583874 29.116504 29.117315 22.045620 15.957469 15.957106 15.957393 15.958348 15.955737 15.954697 15.954667 15.954719 15.954316 15.954796 15.957268 15.954303 15.954754 15.954376 15.954403 15.954017 15.957614 15.957296 2.539552 2.475756 2.143290 1.372262 1.488450 1.159359 1.174796 1.518718 1.608275 1.590683 1.453776 1.597264 1.666922 1.531824 1.395526 1.455034 1.558797 1.577294 1.506681 1.344661 1.283274 1.495788 1.068932 1.293736 1.412411 1.325787 1.166807 1.328863 1.377177 1.275920 1.082268 1.190094 1.177236 1.185319 1.518123 1.289576 1.454526 1.693880 0.990674 1.133858 1.335660 1.429805 1.342907 1.422287 1.336633 1.368173 1.244627 1.538783 1.848915 1.313169 1.105224 0.757545 1.360695 1.542858 1.391084 1.177753 2.219127 1.783103 1.414261 1.449590 1.421885 1.388522 1.830638 1.954360 1.695617 0.658351 0.889426 0.401214 0.525697 1.263752 1.342082 1.206062 1.214687 1.313331 1.659996 1.224505 1.183066 1.247886 1.251703 1.228754 1.230508 1.457107 1.385922 1.291802 1.309709 1.328503 1.194260 1.261812 1.325723 1.253798 1.358305 1.304273 1.677694 1.248166 1.440404 1.054198 1.350633 1.209324 1.507017 1.115911 1.365557 1.272082 1.333011 1.325578 1.346768 1.672091 1.447856 1.330298 1.476661 1.517375 2.026129 1.364177 1.479071 2.024162 1.466859 1.497307 1.517093 1.414000 1.601639 1.684627 1.558486 1.900398 1.481569 1.713950 1.790836 1.807603 1.945058 2.031783 1.643582 1.904481 1.670972 2.064667 1.750115 2.089537 2.177706 1.875447 2.017604 1.896151 2.050111 2.130953 1.995257 1.555347 2.457447 2.144709 1.914574 2.127059 2.137298 1.923902 2.221438 1.952350 1.933579 1.918685 2.038415 2.396077 1.999109 2.329526 2.429858 2.244656 2.605804 2.409787 3.143787 2.583188 2.032191 2.198495 1.936067 2.364911 2.244987 2.075157 2.357454 2.385671 2.669584 2.521865 2.518202 2.720914 2.504468 2.740070 2.630306 2.753682 2.998969 3.160367 2.842645 2.823524 2.744767 2.793973 3.033907 2.966740 2.874817 2.802904 2.914492 2.879415 2.875955 2.741111 2.844143 2.848276 2.916916 2.698279 2.672110 2.953122 2.653841 2.776333 2.853865 2.762335 2.726842 2.583307 2.725341 2.668844 2.908088 3.050503 2.838970 2.834336 2.919918 2.807881 3.054052 2.863795 3.107949 3.204839 5.245298 5.362573 3.356814 57.407463 57.404584 57.405330 57.390782 57.400592 57.405251 57.408401 57.407289 57.407991 57.404671 57.398251 57.386012 57.397176 57.401079 57.378949 57.401038 57.383283 57.384659 80.073239 105.841644 105.842308 9.018084778233D+02 PT5215.600S Thu Jan 4 22:04:55 2018 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 Br O O N 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 0.006015 -0.247447 -0.257729 -0.622025 -0.243628 -0.440910 -0.429136 0.531523 0.544114 0.222660 -0.718654 -0.421428 -0.406177 -0.442697 -0.370155 -0.198050 -0.204574 -0.373307 -0.397800 0.319242 -0.243773 -0.540272 0.252509 0.237515 0.236173 0.185379 0.238136 0.218011 0.215741 0.278960 0.239890 0.237509 0.269020 0.249631 0.246083 0.255883 0.246682 0.324285 0.310772 0.223386 0.244701 0.223939 0.00000 -9.96059 -9.95271 -9.92557 -9.92008 -9.91915 -9.91785 -9.91524 -9.91494 -9.91305 -9.91057 -9.91030 -9.90832 -9.90548 -9.90465 -9.89306 -9.87901 -0.96925 -0.94763 -0.83167 -0.79964 -0.78336 -0.75749 -0.73253 -0.69880 -0.68667 -0.68138 -0.66940 -0.66045 -0.62467 -0.59508 -0.56335 -0.55703 -0.54739 -0.54058 -0.52555 -0.50847 -0.49199 -0.47825 -0.46160 -0.44297 -0.42998 -0.42506 -0.41442 -0.41202 -0.40776 -0.40214 -0.39737 -0.38618 -0.38314 -0.37656 -0.36714 -0.36465 -0.35491 -0.35012 -0.34129 -0.33652 -0.32872 -0.32551 -0.31792 -0.31441 -0.30360 -0.29963 -0.28423 -0.28331 -0.28012 -0.27586 -0.26614 -0.25155 -0.23775 -0.23264 -0.22896 -0.21378 -0.20812 -0.18956 -0.04948 -0.04607 -0.04416 -0.04154 -0.03806 -0.01431 0.04082 0.04500 0.04665 0.05283 0.06042 0.07996 0.08510 0.08976 0.09019 0.09283 0.09996 0.10308 0.10704 0.11740 0.13238 0.13903 0.14344 0.14838 0.15395 0.15711 0.16357 0.16503 0.16649 0.16798 0.17181 0.17953 0.18195 0.18522 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H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.21373 0.78180 0.95504 1.33731 1.36782 0.19772 0.54505 0.54171 0.01096 0.02217 0.03043 1.13250 0.85920 0.96928 0.86511 1.05670 1.28709 1.03872 0.39457 0.46047 0.21717 1.13233 0.85936 0.94527 0.90182 1.00797 1.29683 1.12408 0.21847 0.46656 0.31328 1.15915 0.83125 0.82757 0.73114 1.16543 0.98193 0.99041 0.52086 0.20702 0.19502 1.17433 0.81396 0.72009 0.66059 0.84639 0.84660 0.92591 0.02734 0.03242 0.20437 1.17430 0.81387 0.71911 0.70207 0.87252 0.86567 0.89513 0.08198 0.12411 0.17073 1.17428 0.81418 0.72128 0.65341 0.91624 0.85112 0.89082 0.17328 0.06707 0.15219 1.17441 0.81388 0.75372 0.42544 0.90225 0.76300 0.91358 -0.14268 0.19996 -0.34322 1.17436 0.81393 0.74876 0.41939 0.87998 0.79596 0.91552 -0.15970 0.20505 -0.32017 1.17460 0.81393 0.79055 0.26465 0.72280 0.85998 0.87286 0.14488 0.08648 0.03626 1.17425 0.81434 0.72307 0.69819 0.91400 0.87672 0.91391 0.21280 0.15653 0.22059 1.17440 0.81399 0.75493 0.56933 0.90736 0.75855 0.94379 0.07955 0.22972 0.19812 1.17437 0.81400 0.75033 0.54965 0.90969 0.77383 0.93391 0.09939 0.24189 0.15489 1.17439 0.81402 0.75110 0.55223 0.91793 0.77076 0.92333 0.11548 0.25599 0.16394 1.17437 0.81395 0.74921 0.58367 0.91620 0.75649 0.94217 0.06385 0.21881 0.15784 1.17439 0.81406 0.75454 0.52839 0.91923 0.77370 0.92222 0.02090 0.22245 0.05872 1.17438 0.81406 0.75328 0.53418 0.90927 0.77646 0.93087 -0.01823 0.21711 0.11172 1.17434 0.81409 0.74804 0.55184 0.92027 0.78960 0.91868 0.07582 0.23853 0.12749 1.17431 0.81408 0.74459 0.54490 0.91863 0.80381 0.91467 0.05739 0.28356 0.11502 1.17448 0.81402 0.77612 0.32586 0.75867 0.80833 0.95881 -0.03209 0.18970 -0.08746 1.17454 0.81400 0.74847 0.67315 0.75218 0.81984 0.94771 -0.00541 0.25948 0.04137 1.17435 0.81432 0.74830 0.68711 0.89338 0.95314 0.78847 0.18694 0.18333 0.10860 0.51319 0.23254 0.51668 0.26740 0.51334 0.25051 0.51581 0.29981 0.51058 0.25689 0.51111 0.27354 0.51035 0.27785 0.51265 0.22404 0.51611 0.24959 0.51715 0.25399 0.51071 0.21773 0.51259 0.23822 0.51309 0.24162 0.51180 0.23910 0.51551 0.24455 0.48792 0.18056 0.49303 0.19009 0.51175 0.26691 0.51305 0.24177 0.51170 0.26615 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 Br O O N 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 -0.003749 -0.280809 -0.265981 -0.609790 -0.251987 -0.419511 -0.413899 0.539675 0.526930 0.233000 -0.704382 -0.429728 -0.401936 -0.439181 -0.376570 -0.188607 -0.203100 -0.358698 -0.370963 0.313554 -0.225344 -0.537930 0.254268 0.215916 0.236143 0.184384 0.232525 0.215348 0.211794 0.263312 0.234305 0.228859 0.271557 0.249186 0.245289 0.249099 0.239935 0.331517 0.316885 0.221346 0.245177 0.222159 0.00000 -1.26772641e+00 2.83644104e-01 -5.07308139e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2222 0.7210 -1.2894 3.5448 -147.4821 -133.3682 -134.3664 4.9213 -9.6494 -6.3552 -9.0766 5.0374 4.0392 4.9213 -9.6494 -6.3552 -414.2580 55.5197 -8.4267 -58.8678 -24.3507 91.2755 -60.6946 -5.1796 3.8573 9.8929 -12362.8935 -1238.1381 -941.0660 -29.7562 -151.0822 -141.6125 -80.2202 227.6801 -136.4293 -2415.9967 -2092.9730 -405.6764 -70.9534 75.0730 -66.7839 0 -915.3121355 8.175E-9 2.029E-5 -6.7482074,3.7451925,3.003015,3.658865,-7.1740695,-4.7249409 C01 [X(C18H20Br1N1O2)] -1.2677264 0.2836441 -0.5073081 @ -0.000016142 -0.000004285 0.000000948 0.000003528 0.000009098 -0.000035843 -0.000008692 0.000002592 -0.000010473 0.000006312 -0.000010399 -0.000019538 0.000045235 -0.000056075 0.000019765 -0.000075972 0.000067771 -0.000056490 -0.000002185 -0.000022644 -0.000011245 -0.000050489 0.000028834 0.000032462 0.000038436 -0.000023572 0.000002774 -0.000012073 -0.000016023 0.000048747 0.000006933 0.000002743 0.000000507 0.000004648 -0.000011178 -0.000026162 0.000035803 0.000025004 0.000006294 -0.000044316 -0.000006559 0.000001995 0.000003091 0.000011713 -0.000001641 0.000001884 0.000002253 -0.000013686 -0.000038598 -0.000017049 -0.000006433 0.000066664 0.000004843 0.000021501 0.000028965 0.000006411 -0.000014831 -0.000031016 -0.000018106 -0.000002994 0.000012020 0.000000379 0.000030654 0.000004198 0.000006345 -0.000021321 -0.000001348 0.000013219 -0.000003962 0.000005130 0.000002086 0.000015888 0.000006993 0.000007868 0.000009809 0.000009849 0.000010189 0.000000439 0.000002006 -0.000000272 0.000004657 -0.000009219 -0.000010089 -0.000002018 -0.000002160 0.000000058 0.000019698 0.000004710 -0.000000244 0.000008409 0.000000088 -0.000018249 -0.000010374 0.000009523 0.000001003 -0.000010410 -0.000009934 0.000002650 0.000006172 0.000000176 0.000005694 0.000007411 0.000008982 0.000000365 -0.000001304 -0.000009404 -0.000003655 -0.000011352 -0.000012244 0.000001123 0.000012611 0.000003607 0.000015889 0.000014271 -0.000003345 -0.000013681 -0.000010640 0.000011997 -0.000008966 0.000007050 -0.000002528 0.000000629 -0.000009739 0.000008887 0.000012290 0.000008393 342.1020999999997 AuxInfo=1/0/N:11,22,7,12,13,14,15,16,17,18,19,8,9,21,20,5,6,10,1,4,2,3/E:(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,21.1/rA:42BrO1ONCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s2s4s6;s7;s8;s8;s9;s9;s12;s13;s14;s15;s3s18s19;s1s16s17;s3;s5;s6;s7;s7;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s4;s4;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000230021 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C18H20BrNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 342.1020999999997 0 1 AuxInfo=1/0/N:11,22,7,12,13,14,15,16,17,18,19,8,9,21,20,5,6,10,1,4,2,3/E:(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,21.1/rA:42BrO1ONCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s2s4s6;s7;s8;s8;s9;s9;s12;s13;s14;s15;s3s18s19;s1s16s17;s3;s5;s6;s7;s7;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s4;s4;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9006.inp" -scrdir="/scratch/" chk=000230021-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 000230021 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 79 16 16 14 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 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 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 2 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 (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| 0.000212 0.000051 0.087792 0.026575 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.496071e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1690.4375191688 261 603 261 79 79 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 42 42 42 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 0 342.1020999999997 AuxInfo=1/0/N:11,22,7,12,13,14,15,16,17,18,19,8,9,21,20,5,6,10,1,4,2,3/E:(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,21.1/rA:42BrO1ONCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s2s4s6;s7;s8;s8;s9;s9;s12;s13;s14;s15;s3s18s19;s1s16s17;s3;s5;s6;s7;s7;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s4;s4;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.097036 0.000000 12.743182 6.809211 0.000000 6.817846 2.315821 7.149960 0.000000 6.333997 2.946612 6.567971 3.655663 0.000000 7.005234 2.469972 5.779341 2.481820 1.576900 0.000000 7.098919 4.394426 6.307133 4.969999 1.551983 2.591116 0.000000 4.802469 3.393160 8.042590 3.763982 1.531717 2.540299 2.570032 0.000000 8.523385 3.169165 4.248634 3.387054 2.599844 1.531660 3.013250 3.923778 0.000000 6.832590 1.269152 6.499957 1.380686 2.537909 1.546131 3.926965 2.987134 2.516367 0.000000 7.038313 5.334661 7.413142 6.219804 2.582378 3.978827 1.543638 3.093847 4.450132 5.111562 0.000000 4.251786 3.330370 8.963925 4.108953 2.563611 3.501758 3.744140 1.417358 4.869733 3.368918 3.935401 0.000000 4.248332 4.553162 8.701008 4.270420 2.572371 3.254685 3.087475 1.419724 4.634033 3.867134 3.585554 2.432398 0.000000 9.311545 4.503556 3.684892 4.195009 3.623636 2.561348 3.579819 4.860499 1.419901 3.669313 5.063104 5.991546 5.245421 0.000000 9.338904 3.149007 3.765279 4.091347 3.266397 2.571849 3.707466 4.678309 1.416602 3.044848 4.885659 5.355303 5.652378 2.434205 0.000000 2.930772 4.447746 10.317395 4.868163 3.872246 4.703626 4.922928 2.469947 6.155260 4.444470 4.956297 1.413923 2.823406 7.198782 6.722998 0.000000 2.927651 5.432050 10.086058 5.005127 3.877274 4.519534 4.438289 2.470892 5.967268 4.835489 4.680451 2.824078 1.412531 6.582935 6.963015 2.456962 0.000000 10.701400 5.501157 2.383766 5.366130 4.819947 3.863406 4.591165 6.165282 2.464278 4.835905 5.944986 7.256205 6.604169 1.406960 2.821607 8.516673 7.961299 0.000000 10.730341 4.455922 2.500410 5.289303 4.559170 3.874421 4.694805 6.025878 2.465158 4.381768 5.795804 6.740801 6.938543 2.820805 1.412542 8.120085 8.285268 2.453292 0.000000 11.351142 5.483671 1.404162 5.833684 5.204183 4.379176 5.070266 6.663256 2.847692 5.126911 6.271620 7.580914 7.347894 2.442194 2.446202 8.925109 8.724624 1.416981 1.417532 0.000000 1.968952 5.370070 10.804933 5.256832 4.365057 5.100422 5.183872 2.833522 6.602290 5.060322 5.252547 2.429970 2.429392 7.433866 7.405490 1.408563 1.409629 8.807499 8.788148 9.414904 0.000000 13.578483 7.272579 1.464804 7.949894 7.330040 6.658186 7.145641 8.833636 5.152469 7.203929 8.101917 9.603357 9.652164 4.893870 4.304149 10.992368 11.034063 3.725063 2.892508 2.453004 11.627013 0.000000 6.759481 2.573382 6.543651 3.981911 1.107839 2.162459 2.170110 2.150394 2.862442 2.668704 2.806875 2.614418 3.451862 4.105292 3.021672 4.024692 4.617651 5.129278 4.307909 5.212884 4.823977 7.096624 0.000000 6.762826 3.333628 6.189852 2.539696 2.184036 1.108786 2.886444 2.716762 2.153104 2.177742 4.318323 3.862172 2.914151 2.606669 3.455381 4.852812 4.129115 4.011394 4.616445 4.836191 4.942540 7.236526 3.065326 0.000000 8.163386 4.556424 5.298800 5.244898 2.171156 2.765320 1.105438 3.505078 2.578830 4.144631 2.176729 4.604033 4.114154 3.018800 3.065618 5.875659 5.495508 3.781097 3.820541 4.127865 6.227858 6.108355 2.492460 3.204443 0.000000 7.014511 5.008105 6.555934 5.092584 2.196377 2.845504 1.109536 2.854429 3.322064 4.291314 2.182560 4.208125 2.844801 3.516222 4.315190 5.210498 4.175118 4.593982 5.238107 5.354283 5.177469 7.566291 3.095061 2.700396 1.768932 0.000000 6.107619 5.594051 8.400395 6.340634 2.874303 4.349758 2.204461 2.795422 5.121523 5.347150 1.104782 3.512369 3.050934 5.766532 5.680471 4.281536 3.908376 6.783332 6.712700 7.207234 4.432968 9.129693 3.212947 4.549649 3.106926 2.551954 0.000000 7.852667 6.326062 7.480807 7.124190 3.539902 4.780621 2.195275 4.112556 5.030415 6.043407 1.105312 5.016387 4.396252 5.403092 5.460770 5.972182 5.456274 6.119107 6.172120 6.473023 6.144998 8.188092 3.804250 5.023481 2.506428 2.526576 1.787514 0.000000 7.391987 5.160536 7.447322 6.438234 2.832477 4.275725 2.195900 3.439776 4.652896 5.202173 1.106449 3.955665 4.252718 5.464117 4.774605 5.053014 5.291046 6.249528 5.653931 6.333466 5.614559 7.947311 2.604669 4.850095 2.546187 3.107555 1.785091 1.786652 0.000000 5.102125 2.856160 8.737813 4.226447 2.757969 3.654017 4.023598 2.173740 4.833737 3.299314 4.175125 1.095553 3.426671 6.105626 5.026909 2.171518 3.919455 7.263843 6.381020 7.383614 3.421494 9.223330 2.353535 4.281728 4.699232 4.709875 3.953443 5.277460 3.911522 0.000000 5.088476 5.060910 8.272869 4.538942 2.788271 3.251767 2.865243 2.186610 4.429106 4.192792 3.557029 3.433466 1.096643 4.753165 5.601173 3.919840 2.161170 6.079017 6.771648 6.974673 3.415957 9.335164 3.833127 2.659551 3.811079 2.247426 3.178123 4.160608 4.423180 4.343182 0.000000 8.950105 4.984067 4.547147 4.237137 3.808744 2.761183 3.680969 4.802990 2.181909 3.951336 5.183126 6.049393 4.885274 1.097274 3.431882 7.124888 6.155414 2.163948 3.918037 3.431735 7.151494 5.853081 4.533227 2.344247 3.359480 3.288776 5.744643 5.480258 5.776441 6.352299 4.230608 0.000000 8.997458 2.500383 4.665964 4.029139 3.185991 2.770943 3.913948 4.470077 2.172389 2.832518 4.889137 4.869821 5.637569 3.427647 1.095927 6.238985 6.859797 3.917326 2.174132 3.438279 7.096640 4.962679 2.611981 3.822380 3.451828 4.698374 5.605742 5.602833 4.580039 4.351123 5.794634 4.338589 0.000000 3.034981 4.866670 11.073721 5.484269 4.745787 5.555670 5.849795 3.459327 6.965523 5.087316 5.779137 2.182985 3.917164 8.093883 7.389491 1.093762 3.447802 9.381219 8.780692 9.688718 2.179762 11.654202 4.705418 5.801384 6.754880 6.230568 5.111384 6.804324 5.719844 2.505322 5.013590 8.090474 6.779822 0.000000 3.026859 6.399199 10.693238 5.703965 4.754832 5.281955 5.117926 3.461748 6.673297 5.688219 5.354939 3.918029 2.183524 7.109121 7.776380 3.446932 1.093957 8.477546 9.053095 9.363372 2.179506 11.727062 5.588372 4.710500 6.163413 4.649909 4.548716 5.986304 6.087504 5.013405 2.491776 6.535646 7.772428 4.350017 0.000000 11.392667 6.521122 2.561679 6.156623 5.702794 4.748879 5.323002 6.981851 3.462738 5.767239 6.649377 8.150960 7.257870 2.188631 3.915643 9.363872 8.588198 1.094213 3.435922 2.166399 9.538787 4.023264 6.111858 4.705522 4.534416 5.149016 7.470863 6.694393 7.053448 8.238466 6.607088 2.513184 5.011325 10.271934 8.995976 0.000000 11.407319 4.877953 2.791688 6.009553 5.284163 4.740209 5.462519 6.734143 3.447518 5.055108 6.394208 7.293920 7.763178 3.914814 2.169208 8.684781 9.085074 3.452088 1.094154 2.192631 9.474988 2.590049 4.834662 5.579416 4.580106 6.125250 7.335918 6.767194 6.081127 6.790323 7.683847 5.012077 2.489934 9.250403 9.910883 4.346994 0.000000 7.006980 2.544743 7.796290 1.020201 4.481728 3.420612 5.879752 4.464341 4.246253 2.072970 7.053688 4.528779 5.016884 5.095643 4.743691 5.136282 5.574270 6.177134 5.892333 6.525717 5.615399 8.491023 4.654909 3.555952 6.156681 6.064667 7.132994 8.003339 7.183891 4.530295 5.404163 5.193460 4.534328 5.577548 6.283799 6.975707 6.495717 0.000000 6.867900 3.237030 7.199387 1.017971 3.923096 2.650389 5.042423 3.983675 3.518687 2.106651 6.375622 4.565730 4.167155 4.004585 4.486531 5.233502 4.884577 5.218068 5.603555 5.913133 5.360975 8.150905 4.481981 2.274050 5.339693 4.942453 6.468157 7.197064 6.755327 4.880507 4.235414 3.800433 4.641752 5.961049 5.417515 5.868451 6.441306 1.758157 0.000000 13.394173 7.204422 2.133758 8.153878 7.087050 6.645682 6.815077 8.610343 5.200468 7.248493 7.596435 9.328738 9.500576 5.120869 4.226488 10.737840 10.887677 4.092451 2.877532 2.775522 11.430678 1.107484 6.750023 7.319883 5.753581 7.345725 8.656625 7.640911 7.338600 8.896114 9.232710 6.119700 4.758042 11.370019 11.622281 4.519471 2.387351 8.719685 8.427642 0.000000 14.597517 8.350359 2.048423 8.928580 8.342756 7.654646 8.068804 9.849392 6.132012 8.239332 9.005681 10.662389 10.612029 5.716563 5.370500 12.048724 12.002314 4.431927 3.964918 3.329341 12.645553 1.099867 8.150955 8.164701 7.010173 8.423557 10.049320 9.005394 8.884335 10.305841 10.233745 6.595513 6.059112 12.730002 12.655473 4.489262 3.684005 9.471333 9.072296 1.804644 0.000000 13.559024 6.936344 2.134386 7.650174 7.439837 6.660940 7.483470 8.897965 5.208558 6.969225 8.493884 9.553399 9.792059 5.128206 4.232029 10.925420 11.135345 4.097861 2.880931 2.779864 11.633384 1.107482 7.131121 7.299625 6.512531 7.960697 9.478624 8.710930 8.279580 9.101104 9.566688 6.129031 4.753488 11.520683 11.874891 4.523731 2.382006 8.074332 7.932124 1.809337 1.804429 0.000000 C18H20BrNO2 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 0 342.1020999999997 AuxInfo=1/0/N:11,22,7,12,13,14,15,16,17,18,19,8,9,21,20,5,6,10,1,4,2,3/E:(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,21.1/rA:42BrO1ONCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s2s4s6;s7;s8;s8;s9;s9;s12;s13;s14;s15;s3s18s19;s1s16s17;s3;s5;s6;s7;s7;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s4;s4;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6608120 0.0768192 0.0740808 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= 14706 NPrTT= 74043 LenC2= 12860 LenP2D= 40629. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 261 RedAO= T EigKep= 5.94D-04 NBF= 261 NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 261 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= 249 249 249 249 249 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -914.918103880927 -914.382657536547 0.535446344380 -914.957895647786 -0.575238111239 -915.260578235090 -0.302682587304 -915.282865900186 -0.022287665096 -915.310915722304 -0.028049822118 -915.311823417192 -0.000907694888 -915.312042877005 -0.000219459812 -915.312080083040 -0.000037206035 -915.312082594947 -0.000002511907 -915.312082769807 -0.000000174859 -915.312082837162 -0.000000067355 -915.312082842179 -0.000000005017 -915.312082843389 -0.000000001210 -915.312082843690 -0.000000000301 -915.312082843799 -0.000000000109 -915.312082843732 0.000000000067 -915.312082844 17 9.018087626670e+02 -5.506607914536e+03 1.999049549856e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=593748130. IVT= 226561 IEndB= 226561 NGot= 939524096 MDV= 354768200 LenX= 354768200 LenY= 354699638 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= 34191 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523411 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=593534177. 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= 34191 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 128 vectors produced by pass 0 Test12= 1.44D-14 1.00D-09 XBig12= 5.57D+02 8.95D+00. AX will form 128 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 1.33D+02 2.13D+00. 126 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 9.65D-01 1.61D-01. 126 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 9.32D-04 4.21D-03. 88 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 1.08D-07 4.65D-05. 7 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 7.90D-12 2.15D-07. 2 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 1.85D-15 2.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 603 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 349.277 -21.947 149.105 9.276 14.857 185.209 535.145 -49.368 231.016 18.754 58.774 420.842 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4671.100S Thu Jan 4 22:24:32 2018 -18.79402 -18.73507 -14.02726 -10.00734 -9.96602 -9.96059 -9.95271 -9.92558 -9.92008 -9.91913 -9.91784 -9.91523 -9.91495 -9.91304 -9.91056 -9.91030 -9.90831 -9.90547 -9.90465 -9.89305 -9.87900 -0.96925 -0.94764 -0.83168 -0.79964 -0.78336 -0.75749 -0.73253 -0.69880 -0.68667 -0.68137 -0.66940 -0.66045 -0.62466 -0.59508 -0.56335 -0.55702 -0.54739 -0.54058 -0.52555 -0.50847 -0.49200 -0.47825 -0.46160 -0.44297 -0.42998 -0.42506 -0.41442 -0.41202 -0.40775 -0.40214 -0.39737 -0.38618 -0.38314 -0.37656 -0.36714 -0.36465 -0.35491 -0.35013 -0.34128 -0.33652 -0.32872 -0.32551 -0.31792 -0.31441 -0.30360 -0.29962 -0.28423 -0.28331 -0.28011 -0.27585 -0.26614 -0.25155 -0.23775 -0.23264 -0.22896 -0.21377 -0.20813 -0.18956 -0.04947 -0.04607 -0.04416 -0.04154 -0.03805 -0.01431 0.04082 0.04499 0.04664 0.05278 0.06041 0.07996 0.08510 0.08977 0.09019 0.09283 0.09996 0.10309 0.10704 0.11739 0.13237 0.13903 0.14345 0.14838 0.15396 0.15712 0.16357 0.16504 0.16649 0.16798 0.17181 0.17954 0.18195 0.18521 0.18825 0.19118 0.19860 0.20649 0.20774 0.21401 0.22327 0.22932 0.23247 0.23881 0.24682 0.25713 0.26434 0.27617 0.27976 0.28835 0.29063 0.29514 0.29639 0.30103 0.31210 0.31819 0.32042 0.32901 0.33095 0.33958 0.34369 0.35058 0.35467 0.35924 0.36758 0.36884 0.37589 0.38658 0.39172 0.39835 0.40085 0.40527 0.40758 0.41304 0.42009 0.42158 0.42370 0.42885 0.43407 0.44418 0.44452 0.44798 0.45343 0.46254 0.46844 0.47045 0.47682 0.48356 0.49415 0.50455 0.51121 0.53838 0.54357 0.55266 0.56574 0.58046 0.58781 0.59570 0.60099 0.60676 0.61594 0.61848 0.62573 0.63658 0.65487 0.66550 0.68987 0.71181 0.72833 0.74095 0.76373 0.76970 0.78320 0.79445 0.79471 0.80389 0.81911 0.85260 0.86548 0.88639 0.90523 0.91468 0.91768 0.92506 0.93361 0.93889 0.96176 0.96587 0.98104 0.99926 1.01800 1.02384 1.03411 1.04644 1.04948 1.06132 1.07217 1.07651 1.10051 1.11388 1.12897 1.13552 1.14574 1.16855 1.18355 1.19673 1.20746 1.22354 1.25103 1.27276 1.32363 1.36549 1.37997 1.39150 1.43248 1.45115 1.50672 1.53848 1.75170 1.79527 7.47086 22.28003 22.35028 22.48667 22.51041 22.52828 22.55321 22.56623 22.57847 22.58639 22.62901 22.64314 22.67370 22.69465 22.71103 22.71233 22.73095 22.77964 22.78975 31.45454 41.55776 41.58386 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 Br O O N 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 -0.003770 -0.280816 -0.265998 -0.609880 -0.251823 -0.419725 -0.413799 0.539986 0.526703 0.233218 -0.704410 -0.429925 -0.401990 -0.439241 -0.376505 -0.188637 -0.203099 -0.358553 -0.371024 0.313643 -0.225366 -0.537957 0.254238 0.215904 0.236099 0.184350 0.232518 0.215343 0.211788 0.263356 0.234296 0.228916 0.271551 0.249189 0.245282 0.249076 0.239945 0.331524 0.316907 0.221349 0.245177 0.222158 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 Br O O N C C C C C C C C C C C C C C C C C C -0.003770 -0.280816 -0.265998 0.038551 0.002415 -0.203821 0.006650 0.539986 0.526703 0.233218 -0.044760 -0.166569 -0.167694 -0.210325 -0.104953 0.060553 0.042183 -0.109477 -0.131079 0.313643 -0.225366 0.150726 0.00000 -1.22875208e+00 -1.09510890e-01 6.50660114e-01 3.49276693e+02 -2.19474869e+01 1.49104903e+02 9.27642037e+00 1.48568782e+01 1.85208742e+02 -10.4609 -1.2041 -0.0004 -0.0004 0.0005 3.6249 20.1790 24.6554 38.9457 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.4517 24.6390 38.8604 44.9258 45.8305 60.8468 83.0865 100.8091 116.1420 122.7787 132.9378 154.9546 168.4529 176.0031 218.8886 236.7557 246.8932 276.5144 288.0136 300.6518 325.9940 334.0381 368.7334 406.7590 415.5563 427.0496 449.8507 492.7465 503.9069 511.9034 530.9183 551.0933 589.8378 600.3402 624.7395 627.5529 636.3087 693.7663 721.7054 732.3386 755.2435 766.9938 813.1108 822.1158 826.3506 832.1627 840.5966 863.7646 882.7366 920.8849 949.2777 954.8398 967.1669 969.7659 988.2295 994.9464 1003.8126 1016.1178 1047.2933 1055.1184 1062.1565 1086.6769 1094.3017 1111.0052 1112.0098 1125.0335 1156.0068 1180.8000 1188.3270 1196.3468 1204.9514 1216.5869 1231.3036 1243.0470 1252.7314 1292.9046 1296.3630 1312.5603 1326.6824 1333.8599 1357.0658 1375.8191 1385.4210 1390.5690 1399.6190 1420.0692 1436.5422 1467.0218 1470.8774 1472.3186 1473.4826 1475.4495 1486.2143 1498.6728 1578.8469 1581.0553 1592.2003 1593.2124 1620.0494 1636.7203 2959.5353 2969.7529 2977.0338 2983.9594 3007.3456 3040.6423 3047.2509 3070.8428 3080.4229 3117.5988 3124.6658 3125.2613 3137.6524 3142.7643 3161.4389 3164.4170 3165.9487 3169.8714 3516.6249 3672.6162 6.1916 6.9180 3.5610 4.1300 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