Gaussian 09 GINC-KIMIK2067 CBGUSER 000292994 EM64L-G09RevD.01 24-Apr-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 456.0421999999997 0 1 AuxInfo=1/0/N:25,26,23,24,21,22,15,16,17,18,19,20,9,10,7,8,5,6,11,12,14,13,1,2,4,3/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:44BrBrO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s7;s8;s1s5;s2s6;s3s6s11;s4s5s12;s7;s8;s9;s10;s17;s18;s15s19;s16s20;s9;s10;s19;s20;s15;s16;s17;s18;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31809.inp" -scrdir="/scratch/" chk=000292994.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 000292994 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 79 79 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 23 23 24 24 24 25 25 25 26 26 26 11 12 13 14 7 11 14 8 12 13 9 15 10 16 17 23 18 24 13 14 21 27 22 28 19 29 20 30 21 25 22 26 31 32 33 34 35 36 37 38 39 40 41 42 43 44 1.885 1.885 1.2017 1.2017 1.4703 1.3417 1.5198 1.4703 1.3417 1.5198 1.4118 1.4045 1.4118 1.4045 1.4017 1.4918 1.4017 1.4918 1.5044 1.5044 1.3928 1.0906 1.3928 1.0906 1.4019 1.0883 1.4019 1.0883 1.4052 1.4936 1.4051 1.4936 1.0874 1.0874 1.099 1.1053 1.0974 1.1053 1.0974 1.099 1.0997 1.1002 1.0977 1.1002 1.0977 1.0997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 7 7 11 8 8 12 5 5 9 6 6 10 7 7 17 8 8 18 1 1 5 2 2 6 3 3 6 4 4 5 7 7 21 8 8 22 9 9 19 10 10 20 17 17 21 18 18 22 15 15 19 16 16 20 9 9 9 33 33 34 10 10 10 36 36 37 19 19 19 39 39 40 20 20 20 42 42 43 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 11 14 14 12 13 13 9 15 15 10 16 16 17 23 23 18 24 24 5 13 13 6 14 14 6 11 11 5 12 12 21 27 27 22 28 28 19 29 29 20 30 30 21 25 25 22 26 26 19 31 31 20 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 124.3826 117.0523 118.5567 124.3846 117.0508 118.5562 121.5332 118.5652 119.9003 121.5311 118.5667 119.9009 119.0895 120.6835 120.227 119.0895 120.6826 120.2279 123.1502 115.2195 121.6285 123.1492 115.2202 121.6289 123.8623 123.3287 112.786 123.863 123.3272 112.7869 120.54 119.6555 119.8044 120.5394 119.6557 119.8048 120.8935 119.5073 119.599 120.8931 119.5075 119.5992 119.6202 119.7905 120.5893 119.6205 119.7892 120.5904 119.9528 119.8664 120.1807 119.953 119.8664 120.1805 111.7526 110.4591 112.9806 107.5064 107.0159 106.8339 110.4578 112.9807 111.7535 106.8353 107.5059 107.0153 111.3829 111.082 112.9219 107.101 107.0223 107.0211 111.0894 112.9226 111.3744 107.0203 107.1016 107.0229 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 14 14 7 7 14 14 7 7 11 11 12 12 13 13 8 8 13 13 8 8 12 12 5 5 15 15 5 5 9 9 6 6 16 16 6 6 10 10 7 7 23 23 7 7 7 17 17 17 8 8 24 24 8 8 8 18 18 18 1 1 5 5 2 2 6 6 7 7 27 27 8 8 28 28 9 9 29 29 10 10 30 30 17 17 25 25 17 17 17 21 21 21 18 18 26 26 18 18 18 22 22 22 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 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 7 7 7 7 11 11 11 11 14 14 14 14 8 8 8 8 12 12 12 12 13 13 13 13 9 9 9 9 15 15 15 15 10 10 10 10 16 16 16 16 17 17 17 17 23 23 23 23 23 23 18 18 18 18 24 24 24 24 24 24 13 13 13 13 14 14 14 14 21 21 21 21 22 22 22 22 19 19 19 19 20 20 20 20 21 21 21 21 25 25 25 25 25 25 22 22 22 22 26 26 26 26 26 26 9 15 9 15 1 13 1 13 4 12 4 12 10 16 10 16 2 14 2 14 3 11 3 11 17 23 17 23 21 27 21 27 18 24 18 24 22 28 22 28 19 29 19 29 33 34 35 33 34 35 20 30 20 30 36 37 38 36 37 38 3 6 3 6 4 5 4 5 19 31 19 31 20 32 20 32 21 25 21 25 22 26 22 26 15 31 15 31 39 40 41 39 40 41 16 32 16 32 42 43 44 42 43 44 105.276 -74.309 -75.7986 104.6164 -2.4104 178.0974 178.6791 -0.8131 32.2709 -149.42 -148.7388 29.5703 105.2585 -74.3278 -75.812 104.6016 -2.4119 178.0948 178.6736 -0.8197 32.2756 -149.4177 -148.7302 29.5764 179.9146 -0.1316 -0.5058 179.448 -179.6898 0.4363 0.7182 -179.1556 179.9159 -0.1275 -0.5031 179.4535 -179.6908 0.4356 0.7159 -179.1577 -0.0041 -179.8647 -179.9582 0.1813 -53.8843 65.755 -174.6444 126.069 -114.2917 5.3089 -0.006 -179.8673 -179.9628 0.1758 65.7594 -174.6391 -53.8791 -114.2845 5.3171 126.0771 -30.2209 151.462 149.3092 -29.0079 -30.213 151.4673 149.318 -29.0016 -0.4117 179.7031 179.4619 -0.4233 -0.4107 179.7044 179.4628 -0.4222 0.3087 -179.6472 -179.8308 0.2133 0.3094 -179.6547 -179.8294 0.2065 -0.1011 179.7837 179.8544 -0.2608 -56.448 62.8528 -176.9063 123.5966 -117.1027 3.1382 -0.1013 179.7833 179.8625 -0.253 62.6599 -177.0944 -56.6409 -117.3038 2.9419 123.3954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 238 264 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 44 44 44 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= 18145 NPrTT= 91521 LenC2= 15020 LenP2D= 46747. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 298 RedAO= T EigKep= 3.87D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00299 0.00684 0.00850 0.00878 0.01019 0.01117 0.01357 0.01409 0.01550 0.01558 0.01613 0.01639 0.01708 0.01834 0.01871 0.01945 0.01999 0.02043 0.02045 0.02064 0.02065 0.02087 0.02089 0.02093 0.02106 0.02121 0.02123 0.02246 0.02603 0.02836 0.04404 0.04564 0.07169 0.07176 0.07197 0.07200 0.07263 0.07264 0.07323 0.07347 0.14756 0.15968 0.15991 0.15996 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16004 0.16014 0.16020 0.16039 0.16056 0.18740 0.19006 0.21451 0.22229 0.22422 0.22854 0.23486 0.23784 0.24598 0.24621 0.24861 0.24932 0.24944 0.24989 0.24995 0.24999 0.25000 0.25011 0.25018 0.25134 0.25631 0.28506 0.28902 0.30327 0.31080 0.31651 0.32398 0.33058 0.33123 0.33200 0.33253 0.33489 0.33650 0.33656 0.33712 0.33729 0.33809 0.33824 0.33932 0.33936 0.33978 0.34016 0.34611 0.34752 0.34912 0.35008 0.35088 0.35117 0.35602 0.36007 0.36078 0.41419 0.41465 0.42444 0.42742 0.44866 0.44895 0.44993 0.45234 0.45401 0.45695 0.46394 0.47819 0.53755 0.58182 0.81781 1.03962 RFO step: Lambda=-3.82408624D-07. 1 2 3 0.00129742 0.00000159 0.00000000 0.00000153 0.00000030 0.00000030 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 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 3.67576 3.67569 2.38947 2.38945 2.81767 2.59742 2.85830 2.81777 2.59746 2.85843 2.69865 2.67931 2.69889 2.67925 2.67187 2.86931 2.67186 2.86927 2.83242 2.83249 2.66235 2.07016 2.66235 2.07015 2.68063 2.07447 2.68067 2.07444 2.67656 2.86867 2.67652 2.86871 2.07111 2.07111 2.08912 2.08960 2.08474 2.08946 2.08469 2.08926 2.08967 2.09129 2.08483 2.09125 2.08482 2.08973 2.18015 2.03978 2.06210 2.18002 2.03999 2.06198 2.12704 2.06850 2.08735 2.12714 2.06841 2.08734 2.06372 2.12797 2.09140 2.06364 2.12804 2.09141 2.12990 1.99776 2.15530 2.12996 1.99762 2.15537 2.09513 2.12429 2.06375 2.09502 2.12441 2.06372 2.11166 2.08167 2.08982 2.11169 2.08166 2.08980 2.14106 2.06681 2.07531 2.14109 2.06685 2.07524 2.06049 2.10588 2.11682 2.06051 2.10599 2.11668 2.10191 2.08952 2.09176 2.10190 2.08954 2.09174 1.95442 1.93089 1.93688 1.87550 1.88159 1.88166 1.93074 1.93693 1.95452 1.88176 1.87548 1.88152 1.94382 1.93894 1.94657 1.86810 1.88347 1.87955 1.93904 1.94647 1.94379 1.87965 1.86815 1.88337 2.03702 -1.13099 -1.15751 1.95766 -0.09393 3.07196 3.10123 -0.01607 -0.01696 3.13247 3.07540 -0.05836 2.03446 -1.13324 -1.16085 1.95464 -0.09365 3.07276 3.10228 -0.01450 -0.01582 3.13170 3.07582 -0.05985 3.12187 -0.03439 0.00697 3.13390 -3.10741 0.02517 0.00838 3.14097 3.12193 -0.03472 0.00672 3.13325 -3.10738 0.02469 0.00872 3.14079 -0.02011 3.12372 3.13583 -0.00352 -0.72063 1.37107 -2.82419 2.40607 -1.78541 0.30251 -0.02001 3.12389 3.13631 -0.00297 1.36174 -2.83347 -0.72989 -1.79514 0.29283 2.39641 0.10576 -3.04186 -3.05845 0.07711 0.10662 -3.04295 -3.05808 0.07553 -0.01136 3.13129 3.13928 -0.00125 -0.01160 3.13101 3.13956 -0.00102 0.01726 -3.12236 -3.12658 0.01699 0.01726 -3.12254 -3.12665 0.01673 -0.00121 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0.00007 -0.00006 -0.00001 0.00007 -0.00122 -0.00104 -0.00156 -0.00137 0.00035 -0.00045 0.00070 -0.00010 -0.00020 -0.00031 -0.00053 -0.00064 -0.00043 -0.00048 -0.00043 -0.00048 0.00070 -0.00131 0.00071 -0.00130 -0.00075 0.00051 -0.00076 0.00050 0.00018 0.00010 -0.00001 -0.00009 -0.00023 -0.00022 -0.00005 -0.00005 0.00008 0.00051 0.00013 0.00056 -0.00020 -0.00012 -0.00026 -0.00018 0.00000 -0.00006 0.00007 0.00001 0.00129 0.00125 0.00126 0.00121 0.00117 0.00118 0.00000 0.00007 -0.00043 -0.00036 0.00051 0.00048 0.00049 0.00095 0.00092 0.00093 0.00072 -0.00056 0.00147 0.00019 -0.00059 -0.00048 0.00128 0.00140 0.00013 -0.00006 0.00012 -0.00006 0.00026 0.00000 0.00018 -0.00008 0.00007 0.00018 0.00013 0.00024 0.00000 0.00024 -0.00007 0.00017 -0.00013 0.00005 -0.00024 -0.00005 0.00309 0.00309 0.00299 0.00320 0.00320 0.00310 -0.00013 0.00013 -0.00037 -0.00011 0.00332 0.00319 0.00330 0.00357 0.00344 0.00355 -0.00043 -0.00046 -0.00015 -0.00015 0.00033 0.00009 -0.00016 0.00032 0.00000 -0.00026 0.00010 -0.00012 0.00001 -0.00019 0.00002 -0.00016 0.00001 -0.00016 0.00024 0.00020 0.00005 0.00002 0.00009 0.00003 0.00006 0.00000 0.00008 -0.00001 -0.00001 -0.00006 -0.00002 -0.00005 0.00000 0.00001 0.00002 0.00006 0.00009 0.00012 0.00008 0.00002 0.00002 0.00007 0.00005 0.00007 0.00005 0.00002 -0.00044 -0.00015 0.00056 -0.00036 -0.00029 0.00066 -0.00025 0.00025 0.00001 -0.00051 0.00042 0.00009 0.00000 0.00021 -0.00021 0.00001 -0.00005 0.00004 0.00032 0.00015 -0.00047 0.00024 0.00030 -0.00051 -0.00002 0.00016 -0.00014 0.00012 0.00003 -0.00014 0.00002 0.00005 -0.00008 -0.00005 0.00008 -0.00003 -0.00004 0.00002 0.00003 -0.00010 0.00004 0.00006 0.00003 -0.00004 0.00001 0.00004 -0.00006 0.00002 -0.00002 0.00006 -0.00004 0.00000 0.00005 -0.00005 0.00029 0.00011 0.00007 -0.00018 -0.00008 -0.00023 0.00017 0.00009 0.00023 -0.00029 -0.00018 -0.00006 0.00010 0.00003 0.00005 -0.00005 -0.00002 -0.00013 0.00002 0.00007 0.00011 -0.00015 -0.00005 -0.00002 -0.00111 -0.00067 -0.00160 -0.00115 0.00006 -0.00018 0.00057 0.00034 0.00048 -0.00037 0.00000 -0.00085 -0.00006 -0.00007 0.00024 0.00023 0.00055 -0.00102 0.00028 -0.00130 -0.00078 0.00045 -0.00053 0.00070 0.00048 0.00030 0.00003 -0.00016 -0.00035 -0.00042 0.00008 0.00001 0.00024 0.00084 0.00025 0.00085 -0.00025 -0.00008 -0.00027 -0.00010 -0.00012 -0.00022 0.00006 -0.00004 0.00133 0.00136 0.00119 0.00114 0.00118 0.00100 -0.00010 -0.00004 -0.00069 -0.00062 0.00032 0.00013 0.00028 0.00093 0.00074 0.00089 0.00077 -0.00048 0.00100 -0.00025 -0.00095 -0.00008 0.00052 0.00139 -0.00011 -0.00021 -0.00004 -0.00014 0.00014 -0.00007 -0.00003 -0.00024 0.00010 0.00017 0.00020 0.00027 -0.00003 0.00024 -0.00010 0.00017 0.00001 0.00012 -0.00005 0.00005 0.00329 0.00332 0.00322 0.00336 0.00339 0.00328 0.00001 0.00022 -0.00026 -0.00005 0.00352 0.00339 0.00349 0.00379 0.00366 0.00376 3.67533 3.67523 2.38931 2.38929 2.81800 2.59751 2.85814 2.81809 2.59746 2.85817 2.69875 2.67919 2.69890 2.67906 2.67190 2.86915 2.67187 2.86911 2.83267 2.83269 2.66240 2.07018 2.66244 2.07018 2.68069 2.07447 2.68074 2.07444 2.67655 2.86861 2.67650 2.86866 2.07111 2.07112 2.08914 2.08966 2.08483 2.08958 2.08477 2.08927 2.08969 2.09136 2.08488 2.09132 2.08487 2.08975 2.17971 2.03963 2.06266 2.17966 2.03970 2.06264 2.12678 2.06876 2.08736 2.12664 2.06883 2.08743 2.06371 2.12818 2.09120 2.06365 2.12800 2.09145 2.13022 1.99792 2.15482 2.13020 1.99792 2.15486 2.09510 2.12445 2.06361 2.09514 2.12444 2.06358 2.11168 2.08172 2.08974 2.11164 2.08173 2.08977 2.14102 2.06683 2.07534 2.14100 2.06689 2.07530 2.06052 2.10584 2.11682 2.06055 2.10593 2.11670 2.10188 2.08958 2.09172 2.10190 2.08959 2.09169 1.95471 1.93100 1.93695 1.87532 1.88151 1.88143 1.93091 1.93702 1.95475 1.88147 1.87530 1.88146 1.94392 1.93897 1.94663 1.86805 1.88345 1.87942 1.93906 1.94653 1.94390 1.87950 1.86810 1.88335 2.03591 -1.13165 -1.15911 1.95651 -0.09386 3.07178 3.10181 -0.01573 -0.01647 3.13210 3.07540 -0.05921 2.03440 -1.13331 -1.16061 1.95487 -0.09309 3.07174 3.10256 -0.01580 -0.01660 3.13214 3.07529 -0.05915 3.12235 -0.03409 0.00700 3.13374 -3.10776 0.02476 0.00847 3.14098 3.12217 -0.03388 0.00697 3.13410 -3.10763 0.02461 0.00845 3.14069 -0.02023 3.12350 3.13589 -0.00356 -0.71930 1.37244 -2.82300 2.40721 -1.78424 0.30351 -0.02012 3.12386 3.13562 -0.00359 1.36206 -2.83334 -0.72961 -1.79421 0.29357 2.39730 0.10653 -3.04234 -3.05746 0.07686 0.10567 -3.04303 -3.05757 0.07692 -0.01147 3.13108 3.13925 -0.00139 -0.01146 3.13094 3.13952 -0.00126 0.01736 -3.12219 -3.12638 0.01725 0.01724 -3.12230 -3.12675 0.01690 -0.00120 3.13944 3.13834 -0.00421 -0.93588 1.14487 -3.04136 2.20781 -1.99461 0.10234 -0.00113 3.13965 3.13840 -0.00401 1.14000 -3.04613 -0.94086 -1.99947 0.09758 2.20285 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000109 0.000025 0.006631 0.001297 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.119305e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 23 23 24 24 24 25 25 25 26 26 26 11 12 13 14 7 11 14 8 12 13 9 15 10 16 17 23 18 24 13 14 21 27 22 28 19 29 20 30 21 25 22 26 31 32 33 34 35 36 37 38 39 40 41 42 43 44 1.9451 1.9451 1.2645 1.2644 1.491 1.3745 1.5125 1.4911 1.3745 1.5126 1.4281 1.4178 1.4282 1.4178 1.4139 1.5184 1.4139 1.5184 1.4989 1.4989 1.4089 1.0955 1.4089 1.0955 1.4185 1.0978 1.4185 1.0977 1.4164 1.518 1.4164 1.5181 1.096 1.096 1.1055 1.1058 1.1032 1.1057 1.1032 1.1056 1.1058 1.1067 1.1032 1.1066 1.1032 1.1058 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 7 7 11 8 8 12 5 5 9 6 6 10 7 7 17 8 8 18 1 1 5 2 2 6 3 3 6 4 4 5 7 7 21 8 8 22 9 9 19 10 10 20 17 17 21 18 18 22 15 15 19 16 16 20 9 9 9 33 33 34 10 10 10 36 36 37 19 19 19 39 39 40 20 20 20 42 42 43 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 11 14 14 12 13 13 9 15 15 10 16 16 17 23 23 18 24 24 5 13 13 6 14 14 6 11 11 5 12 12 21 27 27 22 28 28 19 29 29 20 30 30 21 25 25 22 26 26 19 31 31 20 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 124.9131 116.8707 118.1495 124.9061 116.8827 118.1426 121.8702 118.5166 119.5961 121.8764 118.5111 119.5958 118.2422 121.9238 119.8286 118.2378 121.9279 119.8287 122.0341 114.4634 123.4893 122.0376 114.4551 123.4936 120.042 121.7127 118.2444 120.0358 121.7199 118.2427 120.9892 119.271 119.7379 120.9909 119.2701 119.7368 122.6738 118.4194 118.9067 122.6757 118.4218 118.9024 118.0572 120.658 121.2847 118.0584 120.6645 121.277 120.4303 119.7206 119.849 120.4301 119.7221 119.8478 111.98 110.6318 110.975 107.4584 107.8069 107.8113 110.623 110.978 111.9858 107.8169 107.4568 107.803 111.3726 111.0929 111.5305 107.0342 107.9152 107.6904 111.0985 111.5244 111.3707 107.696 107.0371 107.9094 -DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 14 14 7 7 14 14 7 7 11 11 12 12 13 13 8 8 13 13 8 8 12 12 5 5 15 15 5 5 9 9 6 6 16 16 6 6 10 10 7 7 23 23 7 7 7 17 17 17 8 8 24 24 8 8 8 18 18 18 1 1 5 5 2 2 6 6 7 7 27 27 8 8 28 28 9 9 29 29 10 10 30 30 17 17 25 25 17 17 17 21 21 21 18 18 26 26 18 18 18 22 22 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 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 7 7 7 7 11 11 11 11 14 14 14 14 8 8 8 8 12 12 12 12 13 13 13 13 9 9 9 9 15 15 15 15 10 10 10 10 16 16 16 16 17 17 17 17 23 23 23 23 23 23 18 18 18 18 24 24 24 24 24 24 13 13 13 13 14 14 14 14 21 21 21 21 22 22 22 22 19 19 19 19 20 20 20 20 21 21 21 21 25 25 25 25 25 25 22 22 22 22 26 26 26 26 26 9 15 9 15 1 13 1 13 4 12 4 12 10 16 10 16 2 14 2 14 3 11 3 11 17 23 17 23 21 27 21 27 18 24 18 24 22 28 22 28 19 29 19 29 33 34 35 33 34 35 20 30 20 30 36 37 38 36 37 38 3 6 3 6 4 5 4 5 19 31 19 31 20 32 20 32 21 25 21 25 22 26 22 26 15 31 15 31 39 40 41 39 40 41 16 32 16 32 42 43 44 42 43 116.7129 -64.8007 -66.3207 112.1657 -5.3815 176.0103 177.6875 -0.9207 -0.9715 179.4775 176.2073 -3.3437 116.5658 -64.9297 -66.5117 111.9927 -5.3655 176.0565 177.7476 -0.8305 -0.9065 179.4329 176.2315 -3.4291 178.8701 -1.9703 0.3996 179.5592 -178.0414 1.4424 0.4804 179.9641 178.8735 -1.9892 0.3849 179.5222 -178.04 1.4146 0.4994 179.954 -1.1522 178.976 179.67 -0.2018 -41.2891 78.5568 -161.8143 137.8575 -102.2966 17.3323 -1.1468 178.9858 179.6972 -0.1701 78.0219 -162.346 -41.8198 -102.8542 16.7779 137.3041 6.0598 -174.2856 -175.2364 4.4182 6.1089 -174.3481 -175.2152 4.3278 -0.6509 179.4099 179.8677 -0.0715 -0.6646 179.3937 179.8833 -0.0583 0.9891 -178.8979 -179.1397 0.9733 0.9891 -178.9085 -179.1441 0.9583 -0.0695 179.8696 179.8167 -0.2441 -53.8109 65.4061 -174.4413 126.3058 -114.4772 5.6754 -0.0655 179.8761 179.8315 -0.227 65.1159 -174.7247 -54.1071 -114.7783 5.3811 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 456.0421999999997 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0.25927 0.50982 0.25567 0.51379 0.25927 0.51039 0.25735 -0.0005 -0.0265 -1.5534 1.5537 -137.0130 -183.6806 -159.9148 3.6838 -0.0714 0.4232 23.1898 -23.4778 0.2880 3.6838 -0.0714 0.4232 0.1198 -0.8471 -112.0149 0.0486 -0.2557 -42.8157 0.0256 0.3852 -51.7174 0.7272 -11897.6664 -2206.5767 -1536.0542 -258.0913 6.5861 -81.8293 3.1881 4.6132 9.4508 -2765.2037 -2337.0976 -683.8262 7.7088 0.7301 -45.2684 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 456.0421999999997 AuxInfo=1/0/N:25,26,23,24,21,22,15,16,17,18,19,20,9,10,7,8,5,6,11,12,14,13,1,2,4,3/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:44BrBrO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s7;s8;s1s5;s2s6;s3s6s11;s4s5s12;s7;s8;s9;s10;s17;s18;s15s19;s16s20;s9;s10;s19;s20;s15;s16;s17;s18;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.747257 0.000000 3.052737 5.325683 0.000000 5.325510 3.052727 5.440129 0.000000 2.917018 4.327319 3.669662 2.408570 0.000000 4.327445 2.917053 2.408716 3.669782 2.980443 0.000000 3.290068 5.452207 4.954035 2.829262 1.491049 4.467467 0.000000 5.452552 3.290007 2.829743 4.954150 4.467534 1.491102 5.956098 0.000000 4.242633 5.912438 6.002293 3.158744 2.551690 5.348819 1.428062 6.821657 0.000000 5.914487 4.240840 3.161853 6.001542 5.349295 2.551928 6.822077 1.428193 7.556215 0.000000 1.945126 4.809810 2.416173 3.622196 1.374494 2.584646 2.541335 3.925803 3.627882 4.650259 0.000000 4.809840 1.945091 3.622278 2.416277 2.584593 1.374518 3.925613 2.541323 4.648959 3.627194 2.873284 0.000000 2.905982 4.315772 1.264451 4.178999 2.531663 1.512618 3.929301 2.559510 4.954608 3.250758 1.498853 2.477624 0.000000 4.315730 2.905844 4.179069 1.264440 1.512549 2.531765 2.559241 3.929408 3.248724 4.954123 2.477633 1.498887 2.916388 0.000000 3.486244 6.414396 5.469729 3.774370 2.500404 5.301314 1.417830 6.742981 2.459590 7.710911 3.218143 4.870643 4.604800 3.573846 0.000000 6.413463 3.488078 3.772964 5.470752 5.301069 2.500352 6.742660 1.417798 7.710139 2.459671 4.869957 3.218875 3.572691 4.605555 7.361178 0.000000 5.111416 7.176248 7.239589 4.258802 3.824714 6.715536 2.439132 8.198301 1.413895 8.956925 4.843297 5.993875 6.249051 4.542761 2.797402 9.037447 0.000000 7.178051 5.109880 4.261260 7.238954 6.715903 3.824865 8.198623 2.439181 8.956841 1.413886 5.994920 4.842747 4.544264 6.248667 9.038117 2.797409 10.358055 0.000000 5.271208 7.944180 7.626039 4.952841 4.346199 7.316708 2.856279 8.805007 2.485327 9.669863 5.257634 6.668922 6.718234 5.202127 2.452011 9.524464 1.418530 11.052249 0.000000 7.944729 5.271034 4.953509 7.626104 7.316788 4.346257 8.805022 2.856287 9.669452 2.485357 6.669186 5.257586 5.202446 6.718324 9.524808 2.451989 11.051922 1.418547 11.650119 0.000000 4.535078 7.589132 6.821442 4.731692 3.806496 6.684071 2.460092 8.137583 2.848731 9.091203 4.564311 6.169295 5.989694 4.784610 1.408853 8.746367 2.430718 10.431079 1.416376 10.928524 0.000000 7.588448 4.536501 4.730704 6.822298 6.683892 3.806487 8.137317 2.460087 9.090497 2.848798 6.168803 4.564837 4.783808 5.990314 8.746405 1.408854 10.430457 2.430728 10.928222 1.416353 10.135808 0.000000 4.849007 5.471629 6.127229 3.193004 3.018636 5.208736 2.576433 6.576195 1.518373 7.120914 3.999933 4.456142 5.055331 3.297406 3.866545 7.592687 2.537763 8.505123 3.862686 9.333334 4.366691 8.906835 0.000000 5.475978 4.845550 3.199056 6.125451 5.209730 3.019018 6.577155 2.576579 7.121433 1.518352 4.458871 3.998545 3.301449 5.054154 7.594052 3.866621 8.505716 2.537739 9.334289 3.862692 8.908114 4.366736 6.526095 0.000000 6.598931 9.347477 9.096649 6.314076 5.864086 8.832538 4.374203 10.320658 3.868694 11.184733 6.751660 8.155541 8.222050 6.675030 3.850549 11.018826 2.552003 12.569175 1.518034 13.164451 2.558048 12.424162 5.085356 10.819579 0.000000 9.348206 6.598633 6.314895 9.096654 8.832655 5.864170 10.320709 4.374236 11.184356 3.868792 8.155895 6.751581 6.675440 8.222119 11.019207 3.850489 12.568875 2.552121 13.164485 1.518057 12.424504 2.557951 10.818660 5.085457 14.678279 0.000000 3.305587 6.430920 5.035163 4.122120 2.688926 5.069802 2.174666 6.419035 3.449245 7.454446 3.078620 4.817151 4.297072 3.735801 1.095481 6.905000 3.892880 8.712248 3.441882 9.091934 2.171652 8.252707 4.747733 7.493964 4.727960 10.552365 0.000000 6.428719 3.309453 4.119185 5.037186 5.069255 2.688786 6.418405 2.174621 7.453412 3.449326 4.815612 3.080132 3.733463 4.298495 6.904617 1.095474 8.711312 3.892880 9.091278 3.441845 8.252311 2.171635 7.492382 4.747827 10.551672 4.727851 6.394372 0.000000 5.983719 7.739518 8.090124 4.898287 4.709960 7.485729 3.430272 8.944909 2.163691 9.623616 5.730414 6.709183 7.091655 5.293694 3.895101 9.836439 1.097763 11.026009 2.173194 11.778761 3.424619 11.214234 2.714482 9.072782 2.745051 13.288415 4.990565 9.553713 0.000000 7.742207 5.981507 4.901730 8.089110 7.486312 4.710186 8.945474 3.430352 9.623821 2.163698 6.710734 5.729650 5.295845 7.091041 9.837343 3.895094 11.026293 1.097748 11.779358 2.173150 11.215100 3.424578 9.072537 2.714501 13.288994 2.745135 9.554830 4.990552 11.641674 0.000000 5.082999 8.396038 7.401876 5.604848 4.671628 7.420311 3.448363 8.829801 3.944662 9.831284 5.295253 6.971432 6.667718 5.646467 2.171881 9.338070 3.429672 11.133108 2.180032 11.555115 1.095984 10.704036 5.462667 9.725182 2.771940 13.027304 2.495605 8.778784 4.337125 11.944849 0.000000 8.394599 5.085433 5.602981 7.403268 7.419977 4.671594 8.829361 3.448361 9.830410 3.944732 6.970494 5.296118 5.645067 6.668678 9.337891 2.171900 11.132307 3.429676 11.554612 2.180000 10.703823 1.095987 9.723742 5.462715 13.026753 2.771749 8.778971 2.495610 11.943821 4.337061 11.205239 0.000000 4.294483 5.245753 5.349637 3.459719 2.793320 4.595862 2.806122 5.894370 2.187270 6.283277 3.457126 4.071304 4.365345 3.179806 4.175484 7.035023 3.371300 7.670618 4.597253 8.597646 4.900728 8.298185 1.105515 5.556416 5.893757 10.066128 4.905496 7.076232 3.637335 8.168742 5.977546 9.186328 0.000000 5.551582 4.751073 6.395444 2.569070 3.234002 5.063125 3.022366 6.369693 2.170573 6.992365 4.362446 4.084412 5.227505 2.987308 4.312036 7.280236 3.151964 8.327203 4.419971 9.064613 4.872814 8.577494 1.105769 6.546984 5.618726 10.532531 5.123212 7.130142 3.291082 8.941065 5.947645 9.342746 1.782804 0.000000 5.586922 6.416898 7.062382 4.196145 4.077167 6.242469 3.467425 7.571843 2.172949 8.015309 4.978860 5.512723 6.051445 4.392183 4.619013 8.632156 2.645696 9.388677 4.057647 10.282102 4.854654 9.921566 1.103195 7.292991 5.033819 11.749068 5.586242 8.567951 2.373553 9.884001 5.930244 10.760832 1.784694 1.784949 0.000000 4.747893 5.542290 2.569973 6.384823 5.054490 3.226703 6.361080 3.018542 6.983340 2.170389 4.077953 4.353112 2.982990 5.217285 7.272439 4.309589 8.318397 3.155608 9.056261 4.422823 8.569631 4.873079 6.537805 1.105696 10.524281 5.623437 7.122977 5.119410 8.932066 3.297261 9.335305 5.947935 5.528345 6.732784 7.292181 0.000000 6.419683 5.588880 4.198846 7.064867 6.245416 4.079296 7.574894 3.468599 8.019051 2.172949 5.515637 4.981154 4.395484 6.053691 8.634613 4.619794 9.392320 2.644363 10.285234 4.056697 9.924127 4.854607 7.297542 1.103170 11.752198 5.032348 8.569748 5.587409 9.887882 2.371051 10.762990 5.930181 6.296129 7.306562 7.974669 1.784934 0.000000 5.260306 4.290353 3.474478 5.351701 4.604859 2.799770 5.903100 2.809105 6.290448 2.187379 4.083653 3.459791 3.193240 4.369412 7.044675 4.177297 7.677816 3.368963 8.605960 4.595429 8.307533 4.900632 5.561461 1.105587 10.074217 5.890926 7.086465 4.908315 8.174810 3.633571 9.196101 5.977454 4.601192 5.541215 6.296268 1.782785 1.784688 0.000000 6.824157 9.954644 9.471741 6.964516 6.360733 9.333854 4.886009 10.820626 4.198614 11.576232 7.160683 8.716258 8.649732 7.256770 4.523064 11.623591 2.838686 12.978957 2.179620 13.670873 3.325474 13.021023 5.241216 11.073790 1.105808 15.185761 5.438800 11.237965 2.730309 13.630884 3.596675 13.685670 5.993507 5.904222 4.988518 10.736525 11.952971 10.308797 0.000000 7.443182 9.422839 9.758569 6.373899 6.336924 9.246579 4.875477 10.729812 4.238825 11.639289 7.368416 8.429693 8.795881 6.931093 4.469777 11.374314 2.911017 13.014704 2.176763 13.568042 3.255610 12.782939 5.316027 11.322015 1.106664 15.081010 5.362920 10.860349 2.875938 13.759328 3.485171 13.350121 6.252311 5.668943 5.206406 11.121246 12.246939 10.521119 1.778903 0.000000 6.838556 9.946056 9.402429 6.934361 6.352602 9.293076 4.896126 10.763714 4.662855 11.678959 7.139288 8.687498 8.602415 7.233553 4.071963 11.386678 3.469537 13.041268 2.179641 13.575008 2.667087 12.782537 5.996222 11.385452 1.103243 15.076622 4.757388 10.866325 3.813166 13.792099 2.421521 13.335490 6.739702 6.531458 6.038748 11.030394 12.354072 10.711722 1.786199 1.784337 0.000000 9.424020 7.442969 6.375186 9.759101 9.247192 6.337270 10.730477 4.875665 11.639082 4.237670 8.430513 7.368645 6.931915 8.796416 11.375901 4.471184 13.014750 2.909236 13.568923 2.176838 12.784538 3.257408 11.320666 5.314077 15.081959 1.106643 10.862614 5.364861 13.758811 2.872446 13.352277 3.488001 10.512908 11.129248 12.242408 5.673213 5.200018 6.248231 15.556321 15.553036 15.442769 0.000000 9.944363 6.840764 6.932471 9.403493 9.292562 6.352387 10.763091 4.895948 11.678337 4.662936 8.686400 7.139897 7.232250 8.602975 11.385892 4.071553 13.040628 3.469734 13.574289 2.179583 12.781738 2.666598 11.384802 5.996389 15.075846 1.103240 10.865502 4.756834 13.791455 3.813507 13.334618 2.420701 10.703343 11.039164 12.351955 6.534640 6.038151 6.737769 15.648062 15.441008 15.435307 1.784382 0.000000 9.957550 6.820984 6.967758 9.469983 9.334096 6.360822 10.820730 4.886067 11.575901 4.200002 8.717678 7.159483 7.258564 8.648735 11.623948 4.521803 12.978621 2.840662 13.670806 2.179639 13.021269 3.323774 11.072986 5.243372 15.185583 1.105837 11.238633 5.436964 13.630259 2.733887 13.686079 3.593876 10.301348 10.744203 11.950166 5.911993 4.990859 5.990438 15.657731 15.555140 15.648647 1.778943 1.786154 0.000000 0.2535101 0.0854286 0.0694826 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= 280 280 280 280 280 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 18145 NPrTT= 91521 LenC2= 14855 LenP2D= 46154. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 298 RedAO= T EigKep= 2.54D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 280 280 280 280 280 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1024.46550945395 -1024.42567409647 0.039835357482 -1024.74939482027 -0.323720723798 -1024.87617411464 -0.126779294369 -1024.96048222048 -0.084308105836 -1024.96815327558 -0.007671055100 -1024.96884014126 -0.000686865684 -1024.96901340461 -0.000173263352 -1024.96901554885 -0.000002144234 -1024.96901637329 -0.000000824448 -1024.96901642570 -0.000000052404 -1024.96901643153 -0.000000005829 -1024.96901643181 -0.000000000282 -1024.96901643197 -0.000000000157 -1024.96901643202 -0.000000000050 -1024.96901643 15 1.003594061593e+03 -6.562701309552e+03 2.440160895982e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288626 IEndB= 288626 NGot= 402653184 MDV= 402470301 LenX= 402470301 LenY= 402381056 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. -2.05937876e-04 -1.04419071e-02 -6.11169120e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008379052 -0.021525496 -0.001894634 0.008366413 0.021437276 -0.002683259 0.041937350 -0.065240853 0.031468708 -0.041887589 0.066336242 0.029211026 -0.009661483 0.021103361 0.001221908 0.009640230 -0.021039723 0.001953355 -0.004566610 -0.000655617 0.000262484 0.004567334 0.000584854 0.000225018 -0.002872519 0.002593333 0.004198835 0.002885781 -0.002423957 0.004293574 0.017708811 -0.005782329 -0.000250292 -0.017682247 0.005791502 -0.000433073 -0.042369638 0.066848376 -0.030552660 0.042348245 -0.067895585 -0.028202411 0.008853826 -0.000822336 -0.004579832 -0.008877920 0.000666726 -0.004602920 0.003410645 -0.000232215 -0.000196546 -0.003399128 0.000220438 -0.000194040 -0.005583093 -0.000388686 -0.006220880 0.005579961 0.000174386 -0.006224212 -0.003497936 -0.000089389 -0.002838748 0.003493402 -0.000001582 -0.002825992 0.004283580 0.005269844 0.013862623 -0.004273081 -0.004778136 0.014041220 -0.011890157 0.000598412 -0.003660343 0.011895192 -0.000720490 -0.003657967 0.003138753 -0.000384164 -0.002159875 -0.003145316 0.000305414 -0.002170996 -0.003692262 0.000361780 0.004090090 0.003694610 -0.000214623 0.004098691 -0.002082783 -0.000481241 -0.005129714 0.002078067 0.000291072 -0.005148310 0.003609922 -0.003339977 0.001729048 0.000296615 -0.001222917 0.000466286 -0.004768904 -0.000762392 0.000241772 -0.000302978 0.001211755 0.000468802 0.004770964 0.000770374 0.000203547 -0.003619145 0.003424311 0.001583621 -0.002824129 -0.002303731 0.002580985 -0.002448978 0.003474622 0.001358527 0.001103332 -0.000673473 -0.003945145 0.002448245 -0.003415619 0.001492895 -0.001115264 0.000525103 -0.003965240 0.002828932 0.002405350 0.002484070 0.067895585 0.015793902 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1024.99891249587 -1024.99893334795 -0.000020852073 -1024.99893263114 0.000000716811 -1024.99893346372 -0.000000832588 -1024.99893349242 -0.000000028696 -1024.99893350142 -0.000000008996 -1024.99893350532 -0.000000003899 -1024.99893350563 -0.000000000314 -1024.99893350561 0.000000000020 -1024.99893350563 -0.000000000020 -1024.99893351 10 1.002113784982e+03 -6.501915565281e+03 2.410743012594e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288626 IEndB= 288626 NGot= 402653184 MDV= 402470301 LenX= 402470301 LenY= 402381056 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.788276 -18.788251 -10.025786 -10.025765 -9.993299 -9.993275 -9.966121 -9.966097 -9.927304 -9.927292 -9.925851 -9.925846 -9.922842 -9.922802 -9.914233 -9.914205 -9.906863 -9.906839 -9.904906 -9.904891 -9.896785 -9.896762 -9.893929 -9.893921 -0.984508 -0.982461 -0.822500 -0.804042 -0.786694 -0.780856 -0.749161 -0.733460 -0.716775 -0.704844 -0.697767 -0.684727 -0.649399 -0.641259 -0.627259 -0.626572 -0.612960 -0.573400 -0.552659 -0.549170 -0.540657 -0.521219 -0.511267 -0.490455 -0.464181 -0.463451 -0.439507 -0.432424 -0.418045 -0.409540 -0.405404 -0.405311 -0.399068 -0.390346 -0.385883 -0.383162 -0.378581 -0.376470 -0.374462 -0.370465 -0.369967 -0.367308 -0.366845 -0.359171 -0.354106 -0.353809 -0.338498 -0.337261 -0.318537 -0.311773 -0.309835 -0.307805 -0.306567 -0.303989 -0.301416 -0.300258 -0.265341 -0.262400 -0.258069 -0.246617 -0.240226 -0.234540 -0.223676 -0.223225 -0.216483 -0.215772 -0.171469 -0.079395 -0.063303 -0.062523 -0.048802 -0.044150 -0.039710 -0.038038 -0.031051 0.031856 0.040878 0.046690 0.050778 0.053896 0.058679 0.059885 0.080485 0.086350 0.092104 0.092350 0.092888 0.098904 0.112418 0.124473 0.127475 0.135255 0.139647 0.141525 0.142489 0.148342 0.150520 0.150839 0.156397 0.156651 0.166905 0.167524 0.170632 0.174218 0.175303 0.179341 0.180262 0.180452 0.190000 0.191077 0.195300 0.211783 0.217871 0.224390 0.229816 0.234116 0.236221 0.244565 0.249451 0.254637 0.264162 0.265219 0.276228 0.278464 0.282040 0.283413 0.292175 0.293619 0.296939 0.313016 0.315006 0.324591 0.324908 0.330130 0.331338 0.342535 0.342730 0.349600 0.353876 0.354683 0.364249 0.368577 0.370450 0.371191 0.376284 0.381331 0.386122 0.388121 0.392775 0.395263 0.395760 0.401525 0.406116 0.411840 0.413663 0.415024 0.421363 0.423016 0.426595 0.445591 0.447070 0.448727 0.459143 0.461604 0.465946 0.468426 0.472663 0.475162 0.478003 0.481848 0.483806 0.497082 0.497113 0.508105 0.514309 0.523941 0.535617 0.536865 0.539096 0.553948 0.565035 0.579543 0.592886 0.596136 0.599730 0.627375 0.631965 0.637697 0.652036 0.676783 0.689156 0.702190 0.710781 0.722385 0.731261 0.759200 0.772316 0.777929 0.786067 0.814093 0.822837 0.834200 0.856888 0.869915 0.882962 0.891010 0.893562 0.916775 0.932380 0.938225 0.960154 0.964364 0.982782 0.989622 0.990742 0.997890 1.010330 1.011352 1.019129 1.029457 1.057858 1.063764 1.063903 1.081873 1.087291 1.091784 1.094744 1.118305 1.122060 1.135558 1.140829 1.157377 1.161281 1.186378 1.193716 1.210840 1.228256 1.238514 1.275200 1.295586 1.302630 1.315050 1.321270 1.327134 1.450423 1.450590 1.716598 1.759420 7.975759 8.347641 22.256347 22.390427 22.456471 22.513361 22.548069 22.559359 22.572125 22.580466 22.589928 22.609362 22.636177 22.636791 22.640385 22.647545 22.681200 22.694872 22.698636 22.709487 22.714855 22.764163 22.795947 22.797834 41.538501 41.558830 29.115940 29.115966 15.953415 15.955218 15.954116 15.954964 15.951877 15.953105 15.952826 15.954114 15.954929 15.955329 15.956265 15.956271 15.954192 15.954218 15.954680 15.954690 15.953595 15.953619 15.955901 15.955903 15.955272 15.955276 2.591302 2.634708 1.471076 1.296343 1.426608 1.184722 0.849311 1.403804 1.479911 1.499819 1.537017 1.523255 1.723753 1.445993 1.457542 1.465825 1.632379 1.559374 1.556700 1.402229 1.465758 1.542376 1.541472 1.322856 1.242439 1.349663 1.157656 1.207248 1.461222 1.545677 1.310117 1.373068 1.476486 1.678880 1.085096 1.455135 1.094160 1.413331 1.162047 1.252420 1.204151 1.452567 1.160219 1.360974 1.118369 1.113069 1.185718 1.214210 1.101981 1.121223 1.207646 1.415969 1.320694 1.455182 1.335150 1.370890 0.908414 0.777441 1.174137 1.276708 2.165791 2.105552 1.167136 1.186666 1.390882 1.255693 1.952254 1.546386 1.679471 1.494536 1.812802 1.442329 1.490004 1.446330 1.566117 0.379021 0.366085 0.429911 0.703544 0.896924 1.091638 0.357560 1.697064 1.561896 1.229346 1.019916 1.069765 1.097974 1.053350 1.093647 1.092791 1.435633 1.066742 1.108065 1.474573 1.147915 1.134990 1.181598 1.058628 0.992995 1.046827 1.573543 1.191428 0.972744 1.149092 1.300903 1.032171 1.027536 2.230848 1.863645 1.145342 1.174372 1.148244 0.958813 1.295148 1.224248 1.010554 1.503358 1.466381 1.296039 1.223629 1.481795 1.467582 1.731160 2.032635 1.521527 1.668687 1.917215 1.680522 1.430592 1.901114 1.537701 2.041028 1.856750 1.603329 1.829743 1.735018 1.531698 1.946810 1.564429 1.640844 1.613989 2.195062 1.520254 2.100508 1.838698 2.087160 2.188674 1.865069 1.710121 1.643407 1.643179 1.976475 1.739827 2.110111 1.606772 1.941045 1.721593 2.157422 1.772588 2.023350 1.920039 1.658552 2.263547 1.718461 1.981833 1.556973 1.609669 1.558213 1.818214 2.037566 2.011184 1.744758 2.048458 1.777483 2.155297 1.614700 2.118535 2.992238 2.075520 1.990178 2.452120 2.547823 2.216186 1.742847 2.642650 3.488794 3.231282 2.169189 1.944973 2.153764 2.031754 2.130135 2.291818 2.537996 2.416395 2.281870 2.352549 2.520665 2.430070 2.256804 2.533305 2.437578 2.284796 2.710456 3.033756 3.105218 2.906433 2.869661 2.643907 2.906332 2.915292 2.825995 3.031660 2.771153 2.926679 3.012640 2.919565 2.835481 2.936854 2.953507 2.538295 2.619303 2.961868 2.772090 2.698591 2.749214 2.825893 2.932365 2.988905 2.829704 2.673828 2.787123 2.754919 2.995581 2.619054 2.867971 3.010835 2.688425 2.825189 2.648913 2.762329 2.759463 2.706864 2.934646 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1.17444 0.81401 0.76022 0.39315 0.90360 0.77554 0.88542 -0.12594 0.12094 -0.16051 1.17444 0.81401 0.76022 0.39315 0.90358 0.77056 0.89044 -0.12590 0.13278 -0.17254 1.17438 0.81405 0.75069 0.55307 0.91538 0.80264 0.89857 0.11866 0.23114 0.17660 1.17438 0.81405 0.75069 0.55303 0.91536 0.79833 0.90289 0.11866 0.23388 0.17415 1.17417 0.81426 0.72000 0.75801 0.92682 0.92743 0.88422 0.24230 0.22640 0.17873 1.17417 0.81426 0.71999 0.75802 0.92704 0.92873 0.88275 0.24314 0.22729 0.17739 1.17419 0.81431 0.72322 0.73345 0.87111 0.92809 0.93380 0.14896 0.23540 0.24929 1.17419 0.81431 0.72321 0.73346 0.87112 0.92777 0.93408 0.14898 0.23449 0.25018 0.51615 0.23134 0.51615 0.23148 0.51603 0.24805 0.51604 0.24804 0.51589 0.24824 0.51589 0.24824 0.50934 0.26329 0.50546 0.22368 0.51154 0.25883 0.50553 0.22366 0.51157 0.25871 0.50926 0.26313 0.50783 0.26126 0.50682 0.25735 0.51114 0.26323 0.50684 0.25742 0.51115 0.26323 0.50781 0.26123 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 Br Br O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.101958 0.102010 -0.138766 -0.138731 0.323442 0.323335 0.231139 0.231164 0.317902 0.318347 -0.636128 -0.636113 0.176514 0.177202 -0.340595 -0.340325 -0.539960 -0.540604 0.459119 0.459270 -0.435181 -0.435425 -0.852346 -0.852785 -0.811809 -0.811794 0.252513 0.252366 0.235923 0.235915 0.235877 0.235875 0.227371 0.270861 0.229630 0.270808 0.229723 0.227613 0.230908 0.235835 0.225625 0.235739 0.225614 0.230964 0.00000 -1.63755060e-03 7.86354196e-03 3.42187101e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0042 0.0200 0.8698 0.8700 -132.4388 -184.5374 -159.2861 5.1582 -0.0910 0.4393 26.3153 -25.7833 -0.5320 5.1582 -0.0910 0.4393 0.0407 1.7240 -39.2462 -1.2105 0.3221 -11.7475 1.2697 0.1547 -6.5769 -33.6411 -12451.2827 -2560.3593 -1077.6976 -282.9935 6.9999 -132.6586 12.0063 5.4903 12.7119 -2954.0060 -2441.2249 -612.6006 8.9515 1.3060 -65.5362 0 -1024.9989335 4.159E-9 4.775E-5 19.5647839,-19.1692477,-0.3955363,3.8349946,-0.0676497,0.3266382 C01 [X(C22H18Br2O2)] -0.0016376 0.0078635 0.3421871 @ 0.000032120 0.000024289 0.000002447 -0.000021695 -0.000034727 0.000005901 -0.000003761 0.000054550 -0.000046231 0.000049617 -0.000028401 0.000011770 0.000136685 0.000111603 0.000056896 -0.000198829 -0.000093539 -0.000059122 -0.000050088 -0.000033019 -0.000099889 0.000111786 0.000043446 -0.000080230 0.000027040 0.000047283 0.000044490 -0.000031607 0.000030184 0.000050788 -0.000119689 -0.000110426 -0.000061306 0.000128585 0.000106803 0.000075923 0.000109397 0.000002618 0.000172170 -0.000087878 -0.000029344 -0.000113138 0.000019447 0.000001855 0.000049597 -0.000048355 -0.000044529 0.000047329 0.000016631 -0.000024486 0.000028706 -0.000006431 0.000025926 0.000010629 -0.000023979 -0.000013187 -0.000023832 0.000019051 0.000018584 -0.000029690 -0.000006063 0.000022664 -0.000012205 0.000023268 -0.000022852 0.000005307 -0.000044793 -0.000023492 -0.000024157 -0.000004528 0.000013032 -0.000071800 0.000017844 -0.000012108 0.000014545 -0.000015026 0.000007481 0.000017938 -0.000004769 0.000002604 -0.000006624 -0.000000445 0.000005542 -0.000005554 -0.000003293 -0.000003028 0.000004941 0.000002985 -0.000002565 0.000002594 -0.000002111 0.000001149 -0.000003999 0.000002449 0.000005305 -0.000002125 0.000010347 -0.000004643 0.000013415 -0.000003626 -0.000007165 0.000021149 -0.000010043 0.000004789 0.000007937 -0.000025411 -0.000024315 0.000012241 0.000006779 -0.000020505 0.000002136 -0.000004710 -0.000001531 0.000003553 -0.000002652 0.000019124 0.000008211 -0.000003571 0.000007531 -0.000019712 -0.000001509 -0.000014341 -0.000000341 0.000004459 -0.000006879 -0.000023447 0.000002855 0.000018330 0.000001294 0.000003513 -0.000019613 0.000011497 456.0421999999997 AuxInfo=1/0/N:25,26,23,24,21,22,15,16,17,18,19,20,9,10,7,8,5,6,11,12,14,13,1,2,4,3/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:44BrBrO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s7;s8;s1s5;s2s6;s3s6s11;s4s5s12;s7;s8;s9;s10;s17;s18;s15s19;s16s20;s9;s10;s19;s20;s15;s16;s17;s18;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000292994 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C22H18Br2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 456.0421999999997 0 1 AuxInfo=1/0/N:25,26,23,24,21,22,15,16,17,18,19,20,9,10,7,8,5,6,11,12,14,13,1,2,4,3/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:44BrBrO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s7;s8;s1s5;s2s6;s3s6s11;s4s5s12;s7;s8;s9;s10;s17;s18;s15s19;s16s20;s9;s10;s19;s20;s15;s16;s17;s18;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32761.inp" -scrdir="/scratch/" chk=000292994-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000292994 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 79 79 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000197 0.000053 0.124578 0.025965 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.030893e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2064.0598390175 298 686 298 90 90 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 456.0421999999997 AuxInfo=1/0/N:25,26,23,24,21,22,15,16,17,18,19,20,9,10,7,8,5,6,11,12,14,13,1,2,4,3/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:44BrBrO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s7;s8;s1s5;s2s6;s3s6s11;s4s5s12;s7;s8;s9;s10;s17;s18;s15s19;s16s20;s9;s10;s19;s20;s15;s16;s17;s18;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.747256 0.000000 3.052737 5.325683 0.000000 5.325509 3.052727 5.440129 0.000000 2.917019 4.327318 3.669663 2.408570 0.000000 4.327444 2.917053 2.408716 3.669782 2.980444 0.000000 3.290068 5.452207 4.954035 2.829262 1.491049 4.467468 0.000000 5.452551 3.290007 2.829743 4.954150 4.467534 1.491102 5.956098 0.000000 4.242633 5.912438 6.002294 3.158744 2.551690 5.348820 1.428063 6.821657 0.000000 5.914487 4.240840 3.161852 6.001542 5.349295 2.551927 6.822077 1.428193 7.556215 0.000000 1.945126 4.809810 2.416173 3.622196 1.374495 2.584646 2.541336 3.925802 3.627883 4.650258 0.000000 4.809840 1.945090 3.622278 2.416277 2.584593 1.374519 3.925613 2.541323 4.648960 3.627194 2.873284 0.000000 2.905981 4.315772 1.264452 4.178999 2.531663 1.512618 3.929301 2.559510 4.954608 3.250758 1.498852 2.477624 0.000000 4.315730 2.905844 4.179069 1.264440 1.512549 2.531765 2.559242 3.929408 3.248724 4.954123 2.477633 1.498887 2.916388 0.000000 3.486244 6.414396 5.469729 3.774370 2.500404 5.301314 1.417829 6.742981 2.459590 7.710910 3.218144 4.870643 4.604799 3.573846 0.000000 6.413463 3.488077 3.772964 5.470752 5.301070 2.500352 6.742661 1.417798 7.710139 2.459671 4.869957 3.218875 3.572692 4.605556 7.361178 0.000000 5.111416 7.176248 7.239590 4.258802 3.824714 6.715536 2.439132 8.198301 1.413895 8.956925 4.843297 5.993875 6.249051 4.542761 2.797401 9.037447 0.000000 7.178050 5.109880 4.261259 7.238955 6.715903 3.824865 8.198624 2.439182 8.956842 1.413887 5.994920 4.842747 4.544264 6.248667 9.038117 2.797409 10.358055 0.000000 5.271209 7.944180 7.626040 4.952841 4.346199 7.316708 2.856280 8.805008 2.485328 9.669863 5.257635 6.668923 6.718234 5.202127 2.452011 9.524465 1.418530 11.052250 0.000000 7.944729 5.271034 4.953509 7.626104 7.316788 4.346256 8.805023 2.856287 9.669452 2.485357 6.669186 5.257586 5.202446 6.718324 9.524808 2.451989 11.051922 1.418547 11.650119 0.000000 4.535078 7.589132 6.821443 4.731691 3.806495 6.684071 2.460091 8.137582 2.848731 9.091203 4.564311 6.169295 5.989693 4.784609 1.408853 8.746367 2.430717 10.431078 1.416377 10.928523 0.000000 7.588447 4.536501 4.730703 6.822298 6.683892 3.806486 8.137317 2.460086 9.090497 2.848798 6.168803 4.564837 4.783808 5.990314 8.746405 1.408854 10.430458 2.430727 10.928222 1.416352 10.135808 0.000000 4.849007 5.471629 6.127230 3.193004 3.018636 5.208737 2.576434 6.576195 1.518373 7.120914 3.999933 4.456142 5.055331 3.297406 3.866545 7.592687 2.537763 8.505123 3.862687 9.333333 4.366691 8.906835 0.000000 5.475977 4.845550 3.199056 6.125451 5.209731 3.019018 6.577155 2.576579 7.121433 1.518352 4.458871 3.998545 3.301449 5.054154 7.594052 3.866622 8.505716 2.537740 9.334289 3.862693 8.908114 4.366736 6.526094 0.000000 6.598931 9.347476 9.096649 6.314076 5.864086 8.832538 4.374202 10.320658 3.868694 11.184732 6.751660 8.155540 8.222049 6.675030 3.850548 11.018826 2.552003 12.569175 1.518033 13.164450 2.558048 12.424161 5.085356 10.819579 0.000000 9.348205 6.598633 6.314895 9.096653 8.832654 5.864169 10.320709 4.374236 11.184355 3.868793 8.155894 6.751580 6.675440 8.222119 11.019207 3.850489 12.568875 2.552120 13.164485 1.518056 12.424504 2.557950 10.818659 5.085458 14.678279 0.000000 3.305586 6.430920 5.035163 4.122120 2.688926 5.069802 2.174665 6.419034 3.449245 7.454445 3.078620 4.817151 4.297071 3.735801 1.095481 6.905000 3.892879 8.712248 3.441883 9.091934 2.171652 8.252707 4.747733 7.493964 4.727959 10.552364 0.000000 6.428719 3.309453 4.119185 5.037187 5.069255 2.688787 6.418405 2.174621 7.453412 3.449327 4.815612 3.080132 3.733463 4.298495 6.904617 1.095474 8.711313 3.892880 9.091278 3.441845 8.252311 2.171635 7.492382 4.747828 10.551672 4.727850 6.394372 0.000000 5.983720 7.739519 8.090125 4.898288 4.709960 7.485730 3.430273 8.944909 2.163691 9.623616 5.730414 6.709184 7.091655 5.293694 3.895101 9.836439 1.097763 11.026009 2.173194 11.778761 3.424619 11.214234 2.714483 9.072782 2.745051 13.288415 4.990565 9.553714 0.000000 7.742207 5.981507 4.901729 8.089110 7.486312 4.710185 8.945474 3.430352 9.623820 2.163697 6.710733 5.729650 5.295845 7.091041 9.837343 3.895093 11.026293 1.097748 11.779358 2.173150 11.215099 3.424578 9.072537 2.714501 13.288994 2.745135 9.554829 4.990552 11.641674 0.000000 5.083000 8.396038 7.401877 5.604848 4.671629 7.420311 3.448363 8.829801 3.944663 9.831284 5.295253 6.971432 6.667718 5.646467 2.171882 9.338071 3.429672 11.133108 2.180032 11.555116 1.095984 10.704036 5.462668 9.725182 2.771939 13.027304 2.495606 8.778784 4.337125 11.944849 0.000000 8.394599 5.085433 5.602982 7.403269 7.419978 4.671595 8.829361 3.448361 9.830411 3.944733 6.970494 5.296118 5.645068 6.668679 9.337891 2.171901 11.132307 3.429676 11.554613 2.180000 10.703823 1.095987 9.723743 5.462716 13.026753 2.771749 8.778971 2.495610 11.943822 4.337061 11.205240 0.000000 4.294483 5.245753 5.349637 3.459719 2.793320 4.595862 2.806122 5.894370 2.187269 6.283276 3.457127 4.071304 4.365345 3.179805 4.175484 7.035023 3.371300 7.670618 4.597253 8.597646 4.900727 8.298185 1.105515 5.556416 5.893756 10.066127 4.905495 7.076232 3.637335 8.168742 5.977546 9.186328 0.000000 5.551582 4.751072 6.395445 2.569070 3.234002 5.063125 3.022367 6.369693 2.170574 6.992364 4.362447 4.084412 5.227505 2.987308 4.312037 7.280236 3.151965 8.327203 4.419972 9.064612 4.872814 8.577494 1.105770 6.546984 5.618726 10.532530 5.123213 7.130142 3.291082 8.941064 5.947645 9.342746 1.782804 0.000000 5.586922 6.416898 7.062383 4.196145 4.077168 6.242470 3.467425 7.571843 2.172949 8.015309 4.978861 5.512724 6.051446 4.392184 4.619013 8.632157 2.645696 9.388678 4.057647 10.282102 4.854654 9.921566 1.103195 7.292991 5.033819 11.749068 5.586242 8.567951 2.373553 9.884002 5.930245 10.760833 1.784694 1.784950 0.000000 4.747893 5.542289 2.569974 6.384823 5.054491 3.226703 6.361081 3.018543 6.983340 2.170388 4.077953 4.353112 2.982991 5.217285 7.272439 4.309589 8.318397 3.155607 9.056262 4.422823 8.569631 4.873079 6.537805 1.105695 10.524281 5.623437 7.122977 5.119410 8.932066 3.297261 9.335306 5.947935 5.528346 6.732785 7.292181 0.000000 6.419684 5.588880 4.198846 7.064867 6.245416 4.079296 7.574895 3.468599 8.019051 2.172949 5.515637 4.981154 4.395484 6.053691 8.634614 4.619794 9.392321 2.644363 10.285234 4.056697 9.924127 4.854607 7.297542 1.103170 11.752198 5.032348 8.569747 5.587409 9.887882 2.371051 10.762991 5.930181 6.296130 7.306562 7.974669 1.784934 0.000000 5.260306 4.290353 3.474478 5.351702 4.604860 2.799769 5.903100 2.809105 6.290449 2.187378 4.083653 3.459791 3.193240 4.369413 7.044675 4.177297 7.677817 3.368963 8.605961 4.595429 8.307533 4.900632 5.561462 1.105586 10.074217 5.890925 7.086465 4.908315 8.174811 3.633570 9.196101 5.977454 4.601193 5.541215 6.296269 1.782784 1.784687 0.000000 6.824157 9.954644 9.471741 6.964515 6.360733 9.333854 4.886008 10.820626 4.198614 11.576231 7.160683 8.716258 8.649731 7.256769 4.523063 11.623590 2.838685 12.978956 2.179620 13.670873 3.325474 13.021022 5.241216 11.073790 1.105807 15.185760 5.438800 11.237964 2.730309 13.630884 3.596674 13.685670 5.993506 5.904222 4.988518 10.736525 11.952971 10.308797 0.000000 7.443182 9.422839 9.758569 6.373899 6.336923 9.246578 4.875476 10.729812 4.238824 11.639288 7.368416 8.429693 8.795880 6.931093 4.469777 11.374314 2.911016 13.014704 2.176762 13.568041 3.255610 12.782939 5.316027 11.322014 1.106664 15.081010 5.362920 10.860349 2.875938 13.759327 3.485171 13.350121 6.252310 5.668943 5.206405 11.121246 12.246939 10.521119 1.778903 0.000000 6.838556 9.946056 9.402430 6.934361 6.352602 9.293076 4.896125 10.763714 4.662855 11.678958 7.139289 8.687499 8.602415 7.233553 4.071963 11.386678 3.469537 13.041268 2.179641 13.575008 2.667088 12.782538 5.996222 11.385452 1.103243 15.076622 4.757389 10.866326 3.813166 13.792099 2.421522 13.335491 6.739702 6.531459 6.038748 11.030395 12.354073 10.711722 1.786198 1.784337 0.000000 9.424019 7.442969 6.375185 9.759101 9.247192 6.337270 10.730477 4.875665 11.639083 4.237671 8.430513 7.368645 6.931915 8.796417 11.375902 4.471184 13.014751 2.909236 13.568923 2.176839 12.784538 3.257408 11.320666 5.314078 15.081959 1.106644 10.862613 5.364861 13.758811 2.872447 13.352278 3.488001 10.512909 11.129249 12.242409 5.673213 5.200019 6.248230 15.556321 15.553036 15.442769 0.000000 9.944362 6.840764 6.932470 9.403493 9.292562 6.352386 10.763091 4.895948 11.678336 4.662936 8.686399 7.139897 7.232250 8.602975 11.385892 4.071553 13.040628 3.469733 13.574289 2.179583 12.781737 2.666598 11.384802 5.996390 15.075845 1.103240 10.865501 4.756834 13.791455 3.813506 13.334618 2.420701 10.703342 11.039164 12.351955 6.534640 6.038151 6.737768 15.648061 15.441007 15.435307 1.784382 0.000000 9.957549 6.820984 6.967758 9.469983 9.334096 6.360822 10.820730 4.886067 11.575901 4.200003 8.717678 7.159483 7.258565 8.648735 11.623948 4.521802 12.978621 2.840661 13.670806 2.179639 13.021269 3.323774 11.072985 5.243372 15.185583 1.105837 11.238633 5.436964 13.630259 2.733887 13.686079 3.593876 10.301348 10.744202 11.950166 5.911992 4.990859 5.990438 15.657730 15.555140 15.648647 1.778944 1.786154 0.000000 C22H18Br2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 456.0421999999997 AuxInfo=1/0/N:25,26,23,24,21,22,15,16,17,18,19,20,9,10,7,8,5,6,11,12,14,13,1,2,4,3/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:44BrBrO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s7;s8;s1s5;s2s6;s3s6s11;s4s5s12;s7;s8;s9;s10;s17;s18;s15s19;s16s20;s9;s10;s19;s20;s15;s16;s17;s18;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2535101 0.0854286 0.0694826 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= 18145 NPrTT= 91521 LenC2= 14855 LenP2D= 46154. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 298 RedAO= T EigKep= 2.54D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 280 280 280 280 280 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1024.51234936713 -1024.55438723030 -0.042037863165 -1024.27357220091 0.280815029385 -1024.50250872608 -0.228936525167 -1024.95511795079 -0.452609224710 -1024.97724402690 -0.022126076111 -1024.99646622691 -0.019222200003 -1024.99846103963 -0.001994812727 -1024.99866975275 -0.000208713115 -1024.99883727051 -0.000167517759 -1024.99887605070 -0.000038780191 -1024.99887845164 -0.000002400948 -1024.99887857410 -0.000000122451 -1024.99887860061 -0.000000026517 -1024.99887860188 -0.000000001270 -1024.99887860265 -0.000000000764 -1024.99887860267 -0.000000000023 -1024.99887860263 0.000000000039 -1024.99887860 18 1.002114118794e+03 -6.501916752439e+03 2.410743916025e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289114 IEndB= 289114 NGot= 402653184 MDV= 402469813 LenX= 402469813 LenY= 402380568 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652442 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 133 vectors produced by pass 0 Test12= 1.87D-14 1.00D-09 XBig12= 1.48D+03 2.55D+01. AX will form 133 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.87D-14 1.00D-09 XBig12= 5.51D+02 4.44D+00. 132 vectors produced by pass 2 Test12= 1.87D-14 1.00D-09 XBig12= 2.31D+00 2.27D-01. 132 vectors produced by pass 3 Test12= 1.87D-14 1.00D-09 XBig12= 1.52D-03 3.38D-03. 96 vectors produced by pass 4 Test12= 1.87D-14 1.00D-09 XBig12= 2.68D-07 5.62D-05. 14 vectors produced by pass 5 Test12= 1.87D-14 1.00D-09 XBig12= 3.33D-11 6.64D-07. 3 vectors produced by pass 6 Test12= 1.87D-14 1.00D-09 XBig12= 8.03D-15 9.34D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 642 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 313.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 466.714 -30.537 276.739 -0.012 -0.065 198.371 773.175 -161.767 765.567 -0.069 -0.090 382.258 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9108.800S 2018-04-24T11:45:15.000+02:00 -18.78827 -18.78825 -10.02578 -10.02576 -9.99329 -9.99327 -9.96611 -9.96608 -9.92730 -9.92728 -9.92585 -9.92584 -9.92283 -9.92280 -9.91423 -9.91420 -9.90686 -9.90683 -9.90490 -9.90489 -9.89678 -9.89676 -9.89393 -9.89392 -0.98450 -0.98246 -0.82249 -0.80403 -0.78668 -0.78085 -0.74915 -0.73345 -0.71677 -0.70484 -0.69776 -0.68472 -0.64940 -0.64125 -0.62726 -0.62657 -0.61296 -0.57340 -0.55265 -0.54916 -0.54065 -0.52122 -0.51126 -0.49045 -0.46417 -0.46344 -0.43950 -0.43242 -0.41804 -0.40953 -0.40540 -0.40531 -0.39906 -0.39034 -0.38588 -0.38316 -0.37858 -0.37646 -0.37446 -0.37046 -0.36996 -0.36730 -0.36684 -0.35917 -0.35410 -0.35381 -0.33850 -0.33726 -0.31853 -0.31177 -0.30983 -0.30780 -0.30656 -0.30398 -0.30141 -0.30025 -0.26533 -0.26239 -0.25806 -0.24661 -0.24022 -0.23453 -0.22367 -0.22322 -0.21648 -0.21576 -0.17147 -0.07939 -0.06329 -0.06252 -0.04880 -0.04414 -0.03970 -0.03803 -0.03105 0.03188 0.04097 0.04673 0.05089 0.05403 0.05870 0.06005 0.08049 0.08635 0.09211 0.09236 0.09290 0.09892 0.11245 0.12449 0.12749 0.13527 0.13965 0.14153 0.14251 0.14835 0.15054 0.15085 0.15641 0.15666 0.16691 0.16752 0.17063 0.17422 0.17531 0.17935 0.18027 0.18046 0.19001 0.19110 0.19532 0.21179 0.21788 0.22441 0.22983 0.23411 0.23622 0.24456 0.24945 0.25465 0.26417 0.26523 0.27624 0.27846 0.28204 0.28341 0.29220 0.29362 0.29696 0.31294 0.31500 0.32454 0.32491 0.33015 0.33130 0.34255 0.34274 0.34960 0.35388 0.35468 0.36424 0.36862 0.37045 0.37119 0.37628 0.38133 0.38611 0.38812 0.39276 0.39524 0.39576 0.40149 0.40611 0.41184 0.41364 0.41506 0.42136 0.42302 0.42658 0.44560 0.44707 0.44877 0.45915 0.46162 0.46593 0.46844 0.47266 0.47519 0.47801 0.48188 0.48383 0.49709 0.49711 0.50812 0.51431 0.52394 0.53565 0.53688 0.53909 0.55396 0.56505 0.57955 0.59287 0.59615 0.59975 0.62736 0.63197 0.63770 0.65204 0.67678 0.68915 0.70220 0.71080 0.72237 0.73127 0.75921 0.77230 0.77792 0.78604 0.81411 0.82284 0.83421 0.85690 0.86992 0.88298 0.89102 0.89357 0.91677 0.93239 0.93825 0.96016 0.96436 0.98278 0.98961 0.99075 0.99788 1.01033 1.01135 1.01912 1.02948 1.05790 1.06377 1.06392 1.08189 1.08729 1.09179 1.09474 1.11831 1.12204 1.13552 1.14081 1.15737 1.16128 1.18637 1.19372 1.21084 1.22821 1.23851 1.27520 1.29558 1.30263 1.31502 1.32126 1.32713 1.45041 1.45058 1.71663 1.75944 7.97582 8.34769 22.25635 22.39043 22.45648 22.51337 22.54808 22.55937 22.57213 22.58047 22.58993 22.60937 22.63618 22.63679 22.64039 22.64755 22.68121 22.69488 22.69864 22.70949 22.71486 22.76417 22.79595 22.79784 41.53850 41.55883 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 Br Br O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.102097 0.102087 -0.138752 -0.138759 0.323541 0.323584 0.231040 0.231105 0.317825 0.318258 -0.636254 -0.636269 0.176230 0.177105 -0.340398 -0.340143 -0.539950 -0.540602 0.459257 0.459390 -0.435198 -0.435422 -0.852346 -0.852781 -0.811806 -0.811795 0.252507 0.252357 0.235902 0.235893 0.235872 0.235861 0.227352 0.270851 0.229618 0.270817 0.229711 0.227599 0.230897 0.235819 0.225616 0.235728 0.225605 0.230954 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Br Br O O C C C C C C C C C C C C C C C C C C C C C C 0.102097 0.102087 -0.138752 -0.138759 0.323541 0.323584 0.231040 0.231105 0.317825 0.318258 -0.636254 -0.636269 0.176230 0.177105 -0.087891 -0.087786 -0.304048 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