Gaussian 09 GINC-KIMIK2026 CBGUSER 000127217 EM64L-G09RevD.01 6-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 401.9733999999998 0 1 AuxInfo=1/0/N:17,18,13,14,15,16,12,19,20,9,10,7,8,21,11,1,2,6,4,5,3/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1,21.1/rA:30BrBrO1OO1NC3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s3s9s10;s6;s7;s8;s9;s10;s13;s14;s1s15s17;s2s16s18;s4s5s12;s12;s12;s13;s14;s15;s16;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2044.inp" -scrdir="/scratch/" chk=000127217.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000127217 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 79 79 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 5 6 6 6 7 7 8 8 9 9 10 10 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 11 21 30 21 7 8 12 9 13 10 14 11 15 11 16 21 22 23 17 24 18 25 19 26 20 27 19 28 20 29 1.8891 1.8893 1.2244 1.3569 0.981 1.2243 1.4136 1.4133 1.4657 1.4085 1.4071 1.4086 1.4071 1.4797 1.4022 1.4795 1.4021 1.5019 1.0954 1.0958 1.3994 1.0862 1.3993 1.0862 1.3905 1.0874 1.3904 1.0874 1.3894 1.0873 1.3895 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 7 7 8 6 6 9 6 6 10 7 7 11 8 8 11 3 3 9 6 6 6 21 21 22 7 7 17 8 8 18 9 9 19 10 10 20 13 13 19 14 14 20 1 1 15 2 2 16 4 4 5 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 30 8 12 12 9 13 13 10 14 14 11 15 15 11 16 16 9 10 10 21 22 23 22 23 23 17 24 24 18 25 25 19 26 26 20 27 27 19 28 28 20 29 29 15 17 17 16 18 18 5 12 12 111.9016 122.6496 118.6408 118.6714 119.498 123.6863 116.8113 119.5014 123.6895 116.8045 119.2719 121.8084 118.9174 119.2712 121.8092 118.9173 120.7547 120.7639 118.4744 109.2445 112.2633 111.7425 109.4675 109.4389 104.5743 121.5735 121.8876 116.535 121.5766 121.8556 116.5656 119.8427 120.4704 119.6849 119.8469 120.4686 119.6825 120.2775 118.8507 120.8716 120.277 118.8525 120.8704 120.2164 120.1164 119.6652 120.2211 120.1119 119.6648 123.3221 112.6861 123.9875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 8 8 12 12 7 7 12 12 7 7 7 8 8 8 6 6 13 13 6 6 9 9 6 6 14 14 6 6 10 10 7 7 15 15 7 7 11 11 8 8 16 16 8 8 11 11 6 6 22 22 23 23 7 7 24 24 8 8 25 25 9 9 26 26 10 10 27 27 13 13 28 28 14 14 29 29 4 4 6 6 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 10 10 10 10 10 10 10 10 12 12 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 21 21 7 7 7 7 8 8 8 8 12 12 12 12 12 12 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 11 11 11 11 15 15 15 15 11 11 11 11 16 16 16 16 21 21 21 21 21 21 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 5 12 9 13 9 13 10 14 10 14 21 22 23 21 22 23 11 15 11 15 17 24 17 24 11 16 11 16 18 25 18 25 3 10 3 10 19 26 19 26 3 9 3 9 20 27 20 27 4 5 4 5 4 5 19 28 19 28 20 29 20 29 1 17 1 17 2 18 2 18 1 15 1 15 2 16 2 16 -0.2698 -179.5419 -11.1232 168.0878 171.1554 -9.6336 11.1046 -168.0954 -171.1747 9.6254 90.0009 -31.6236 -148.7525 -87.8126 150.563 33.4341 1.5051 -179.0462 -177.7593 1.6894 179.3114 -1.4297 -1.4581 177.8009 -1.4692 179.0824 177.785 -1.6634 -179.3379 1.2115 1.4422 -178.0084 -173.4843 7.4757 7.051 -171.9891 -0.825 179.6958 178.6256 -0.8536 173.466 -7.494 -7.0696 171.9704 0.8035 -179.7087 -178.6468 0.841 177.1747 -2.0918 -59.5254 121.2081 54.5398 -124.7267 0.366 -179.8155 -178.9307 0.8877 -0.3647 179.7796 179.1135 -0.7421 -179.8259 -0.3427 -0.3426 179.1406 179.8204 0.3486 0.3286 -179.1432 -179.9486 0.5676 0.2367 -179.2471 179.9638 -0.5638 -0.1835 179.2889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 180 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 30 30 30 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= 10153 NPrTT= 51798 LenC2= 9314 LenP2D= 30638. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 230 RedAO= T EigKep= 4.48D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00739 0.00824 0.01049 0.01100 0.01308 0.01627 0.01651 0.01770 0.01802 0.01874 0.01978 0.02032 0.02046 0.02079 0.02080 0.02127 0.02137 0.02162 0.02174 0.02180 0.02188 0.02208 0.02222 0.02262 0.04128 0.04807 0.06478 0.10189 0.13451 0.13792 0.15987 0.15990 0.15999 0.16000 0.16018 0.16295 0.18711 0.18789 0.21851 0.22444 0.22492 0.22831 0.23518 0.24008 0.24196 0.24594 0.24781 0.24949 0.24959 0.24994 0.24999 0.25005 0.25049 0.26755 0.32322 0.33173 0.33928 0.34172 0.34195 0.35089 0.35113 0.35123 0.35126 0.35260 0.35433 0.36322 0.38587 0.40291 0.41277 0.41512 0.41869 0.42763 0.43168 0.44335 0.45298 0.45517 0.46070 0.46209 0.47091 0.48688 0.51009 0.52144 0.87182 0.90339 RFO step: Lambda=-5.52499313D-07. 1 2 0.00087911 0.00000060 0.00000097 0.00000083 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 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 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 3.70277 3.70270 2.40956 2.64391 1.88120 2.34960 2.67137 2.67130 2.76366 2.70497 2.69469 2.70497 2.69481 2.80004 2.68328 2.80007 2.68325 2.89806 2.08377 2.08325 2.65292 2.06448 2.65301 2.06460 2.63885 2.06775 2.63896 2.06781 2.67620 2.06672 2.67615 2.06673 1.92162 2.11133 2.08705 2.08475 2.09589 2.11959 2.06768 2.09619 2.11918 2.06780 2.12052 2.09776 2.06488 2.12026 2.09779 2.06512 2.13600 2.13592 2.01112 1.98496 1.92662 1.92797 1.89062 1.89247 1.83461 2.10896 2.12077 2.05276 2.10880 2.12083 2.05294 2.09521 2.04498 2.14300 2.09515 2.04518 2.14285 2.09137 2.09073 2.10100 2.09145 2.09064 2.10102 2.09774 2.08038 2.10501 2.09796 2.08011 2.10506 2.15965 1.90033 2.22320 -0.00386 3.13525 -0.14781 2.99983 2.98332 -0.15222 0.14708 -3.00134 -2.98407 0.15070 1.57955 -0.54957 -2.57109 -1.57234 2.58172 0.56020 0.03944 -3.11056 -3.10802 0.02516 3.11102 -0.07124 -0.02462 3.07630 -0.03794 3.11125 3.11028 -0.02372 -3.11191 0.06843 0.02297 -3.07988 -3.09738 0.06267 0.05247 -3.07066 -0.00596 3.13573 3.12748 -0.01400 3.09663 -0.06342 -0.05243 3.07071 0.00572 -3.13557 -3.12851 0.01338 3.10830 -0.03589 -1.02596 2.11303 0.95626 -2.18793 0.00479 3.13268 -3.09766 0.03022 -0.00415 -3.13297 3.10016 -0.02866 3.13849 -0.01450 -0.00322 3.12698 -3.13855 0.01370 0.00273 -3.12821 -3.13770 0.01518 0.01769 -3.11262 3.13757 -0.01457 -0.01687 3.11418 -0.00002 -0.00002 0.00001 0.00038 -0.00004 -0.00023 -0.00006 -0.00002 0.00002 0.00000 0.00007 0.00002 0.00009 0.00004 -0.00002 0.00004 -0.00002 -0.00004 0.00002 0.00002 -0.00003 0.00002 -0.00003 0.00001 0.00006 0.00000 0.00006 0.00000 0.00016 0.00002 0.00016 0.00002 -0.00006 0.00002 -0.00007 0.00004 0.00002 -0.00005 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00004 -0.00004 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00004 0.00002 0.00002 -0.00003 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00006 -0.00002 -0.00004 0.00006 -0.00002 -0.00004 0.00002 -0.00008 0.00006 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00007 0.00028 -0.00001 -0.00016 0.00003 0.00003 -0.00002 -0.00011 0.00001 -0.00011 0.00000 -0.00014 0.00011 -0.00014 0.00011 -0.00007 -0.00003 -0.00004 -0.00008 -0.00001 -0.00008 0.00000 -0.00016 -0.00002 -0.00016 -0.00002 0.00002 -0.00004 0.00003 -0.00004 -0.00007 0.00000 0.00000 0.00000 0.00002 -0.00004 0.00002 0.00002 -0.00004 0.00002 -0.00004 -0.00001 0.00005 -0.00004 -0.00001 0.00005 -0.00007 -0.00007 0.00016 0.00000 0.00009 0.00006 -0.00004 -0.00008 -0.00003 0.00000 -0.00006 0.00006 0.00000 -0.00006 0.00006 -0.00005 -0.00012 0.00017 -0.00005 -0.00012 0.00017 -0.00004 0.00008 -0.00004 -0.00004 0.00008 -0.00003 0.00003 -0.00011 0.00007 0.00003 -0.00011 0.00007 -0.00015 -0.00004 0.00019 0.00002 -0.00001 0.00044 0.00028 0.00023 0.00007 -0.00042 -0.00026 -0.00021 -0.00005 0.00012 0.00011 0.00006 -0.00009 -0.00010 -0.00015 0.00016 0.00008 0.00032 0.00023 -0.00007 -0.00003 -0.00023 -0.00018 -0.00020 -0.00010 -0.00035 -0.00025 0.00010 0.00005 0.00025 0.00021 -0.00011 -0.00071 -0.00003 -0.00063 -0.00007 0.00006 -0.00015 -0.00003 0.00013 0.00073 0.00003 0.00063 0.00007 -0.00005 0.00017 0.00004 0.00010 0.00006 0.00018 0.00014 0.00008 0.00004 0.00006 0.00012 0.00002 0.00008 -0.00007 -0.00013 -0.00003 -0.00009 -0.00012 -0.00011 -0.00025 -0.00024 0.00013 0.00012 0.00026 0.00025 0.00012 0.00011 0.00006 0.00005 -0.00013 -0.00012 -0.00007 -0.00006 -0.00014 -0.00013 0.00000 0.00066 -0.00008 -0.00020 -0.00015 -0.00003 0.00004 0.00002 0.00017 0.00008 0.00022 0.00016 -0.00009 0.00017 -0.00008 -0.00015 0.00006 0.00009 -0.00003 0.00005 -0.00003 0.00002 0.00019 0.00002 0.00017 0.00003 0.00034 0.00009 0.00033 0.00008 -0.00043 0.00006 -0.00026 0.00020 0.00006 -0.00014 0.00008 -0.00004 0.00006 -0.00002 0.00000 0.00011 -0.00011 0.00006 0.00014 -0.00020 0.00005 0.00005 -0.00010 -0.00005 -0.00014 -0.00002 0.00021 0.00017 -0.00017 -0.00018 0.00013 0.00006 -0.00014 0.00018 -0.00005 -0.00003 0.00004 -0.00002 0.00000 0.00004 -0.00004 0.00017 -0.00008 -0.00010 0.00018 -0.00007 -0.00012 0.00023 -0.00008 -0.00015 0.00024 -0.00007 -0.00017 0.00019 -0.00039 0.00020 -0.00013 0.00059 0.00002 0.00056 0.00031 0.00085 -0.00007 0.00010 -0.00036 -0.00019 0.00024 0.00011 0.00041 0.00053 0.00039 0.00070 0.00035 0.00016 -0.00017 -0.00036 -0.00022 0.00004 0.00031 0.00058 -0.00026 0.00008 -0.00042 -0.00009 -0.00008 -0.00002 0.00008 0.00015 -0.00055 -0.00065 -0.00036 -0.00046 0.00021 0.00028 0.00003 0.00009 0.00050 0.00061 0.00017 0.00028 -0.00003 -0.00023 0.00029 0.00009 0.00090 0.00166 0.00084 0.00160 0.00083 0.00159 -0.00011 -0.00036 -0.00036 -0.00062 0.00003 0.00037 -0.00002 0.00032 -0.00022 0.00000 -0.00029 -0.00007 0.00019 0.00015 0.00040 0.00036 0.00017 -0.00006 0.00042 0.00020 -0.00020 -0.00015 -0.00054 -0.00049 -0.00016 -0.00015 0.00007 0.00093 -0.00009 -0.00036 -0.00012 -0.00001 0.00003 -0.00009 0.00017 -0.00004 0.00023 0.00002 0.00003 0.00003 0.00004 -0.00023 0.00004 0.00005 -0.00010 0.00005 -0.00011 0.00002 0.00003 0.00000 0.00001 0.00001 0.00037 0.00005 0.00035 0.00005 -0.00050 0.00006 -0.00026 0.00020 0.00008 -0.00018 0.00010 -0.00002 0.00002 0.00001 -0.00004 0.00010 -0.00006 0.00001 0.00013 -0.00014 -0.00002 -0.00002 0.00005 -0.00005 -0.00005 0.00004 0.00017 0.00009 -0.00021 -0.00018 0.00007 0.00012 -0.00014 0.00012 0.00002 -0.00008 -0.00008 0.00015 -0.00005 -0.00008 0.00014 0.00013 0.00000 -0.00014 0.00014 0.00001 -0.00015 0.00027 -0.00019 -0.00007 0.00027 -0.00018 -0.00009 0.00004 -0.00043 0.00039 -0.00011 0.00058 0.00046 0.00084 0.00054 0.00092 -0.00049 -0.00016 -0.00057 -0.00024 0.00036 0.00021 0.00047 0.00044 0.00029 0.00055 0.00052 0.00024 0.00014 -0.00013 -0.00029 0.00002 0.00009 0.00039 -0.00046 -0.00002 -0.00077 -0.00034 0.00001 0.00003 0.00034 0.00035 -0.00066 -0.00136 -0.00039 -0.00109 0.00015 0.00033 -0.00012 0.00007 0.00063 0.00133 0.00020 0.00090 0.00004 -0.00028 0.00046 0.00014 0.00100 0.00172 0.00102 0.00174 0.00091 0.00163 -0.00005 -0.00024 -0.00034 -0.00053 -0.00004 0.00024 -0.00005 0.00023 -0.00034 -0.00010 -0.00054 -0.00030 0.00032 0.00027 0.00066 0.00061 0.00029 0.00005 0.00049 0.00025 -0.00032 -0.00027 -0.00061 -0.00055 3.70261 3.70255 2.40963 2.64484 1.88111 2.34925 2.67125 2.67129 2.76368 2.70488 2.69486 2.70494 2.69504 2.80005 2.68331 2.80009 2.68329 2.89783 2.08381 2.08330 2.65282 2.06452 2.65291 2.06461 2.63888 2.06775 2.63897 2.06781 2.67657 2.06677 2.67650 2.06677 1.92112 2.11139 2.08679 2.08496 2.09597 2.11942 2.06778 2.09617 2.11920 2.06780 2.12048 2.09786 2.06481 2.12027 2.09791 2.06498 2.13598 2.13589 2.01117 1.98491 1.92657 1.92801 1.89079 1.89256 1.83440 2.10879 2.12084 2.05288 2.10867 2.12095 2.05295 2.09513 2.04490 2.14315 2.09509 2.04510 2.14299 2.09150 2.09074 2.10086 2.09159 2.09065 2.10087 2.09800 2.08019 2.10494 2.09824 2.07994 2.10496 2.15969 1.89990 2.22359 -0.00397 3.13583 -0.14735 3.00067 2.98386 -0.15131 0.14659 -3.00150 -2.98463 0.15046 1.57991 -0.54935 -2.57062 -1.57190 2.58201 0.56075 0.03996 -3.11032 -3.10788 0.02503 3.11073 -0.07123 -0.02453 3.07669 -0.03840 3.11123 3.10950 -0.02405 -3.11190 0.06846 0.02330 -3.07953 -3.09803 0.06131 0.05208 -3.07176 -0.00582 3.13607 3.12736 -0.01394 3.09726 -0.06208 -0.05222 3.07162 0.00575 -3.13586 -3.12805 0.01352 3.10930 -0.03418 -1.02494 2.11477 0.95718 -2.18630 0.00475 3.13244 -3.09801 0.02968 -0.00419 -3.13273 3.10011 -0.02843 3.13814 -0.01460 -0.00376 3.12668 -3.13823 0.01397 0.00339 -3.12760 -3.13741 0.01523 0.01817 -3.11237 3.13725 -0.01484 -0.01748 3.11362 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000382 0.000046 0.004907 0.000879 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.695515e-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 1 2 3 4 4 5 6 6 6 7 7 8 8 9 9 10 10 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 11 21 30 21 7 8 12 9 13 10 14 11 15 11 16 21 22 23 17 24 18 25 19 26 20 27 19 28 20 29 1.9594 1.9594 1.2751 1.3991 0.9955 1.2434 1.4136 1.4136 1.4625 1.4314 1.426 1.4314 1.426 1.4817 1.4199 1.4817 1.4199 1.5336 1.1027 1.1024 1.4039 1.0925 1.4039 1.0925 1.3964 1.0942 1.3965 1.0942 1.4162 1.0937 1.4162 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-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 21 7 7 8 6 6 9 6 6 10 7 7 11 8 8 11 3 3 9 6 6 6 21 21 22 7 7 17 8 8 18 9 9 19 10 10 20 13 13 19 14 14 20 1 1 15 2 2 16 4 4 5 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 30 8 12 12 9 13 13 10 14 14 11 15 15 11 16 16 9 10 10 21 22 23 22 23 23 17 24 24 18 25 25 19 26 26 20 27 27 19 28 28 20 29 29 15 17 17 16 18 18 5 12 12 110.1008 120.9705 119.5792 119.4476 120.0858 121.4438 118.4696 120.1026 121.4202 118.476 121.4967 120.193 118.3086 121.4818 120.1942 118.3226 122.3836 122.379 115.2286 113.7299 110.3873 110.4647 108.3248 108.4305 105.1154 120.8348 121.5114 117.6147 120.8255 121.5144 117.6245 120.0467 117.1687 122.7846 120.0432 117.1804 122.7764 119.8267 119.7902 120.3784 119.8313 119.785 120.3796 120.1915 119.197 120.6084 120.2045 119.1818 120.611 123.7388 108.881 127.38 -DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0001 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 30 30 8 8 12 12 7 7 12 12 7 7 7 8 8 8 6 6 13 13 6 6 9 9 6 6 14 14 6 6 10 10 7 7 15 15 7 7 11 11 8 8 16 16 8 8 11 11 6 6 22 22 23 23 7 7 24 24 8 8 25 25 9 9 26 26 10 10 27 27 13 13 28 28 14 14 29 4 4 6 6 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 10 10 10 10 10 10 10 10 12 12 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 21 21 7 7 7 7 8 8 8 8 12 12 12 12 12 12 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 11 11 11 11 15 15 15 15 11 11 11 11 16 16 16 16 21 21 21 21 21 21 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 5 12 9 13 9 13 10 14 10 14 21 22 23 21 22 23 11 15 11 15 17 24 17 24 11 16 11 16 18 25 18 25 3 10 3 10 19 26 19 26 3 9 3 9 20 27 20 27 4 5 4 5 4 5 19 28 19 28 20 29 20 29 1 17 1 17 2 18 2 18 1 15 1 15 2 16 2 -0.2212 179.6363 -8.4688 171.8776 170.9317 -8.7218 8.4268 -171.964 -170.9745 8.6347 90.5016 -31.4879 -147.3127 -90.0886 147.9219 32.097 2.2598 -178.222 -178.0764 1.4417 178.2485 -4.082 -1.4105 176.259 -2.1738 178.2618 178.2057 -1.3588 -178.2994 3.9205 1.316 -176.4642 -177.4665 3.5909 3.0065 -175.9361 -0.3417 179.6642 179.1916 -0.8024 177.4238 -3.6335 -3.0038 175.9389 0.3276 -179.6552 -179.2504 0.7668 178.0925 -2.0566 -58.7831 121.0678 54.7899 -125.3592 0.2747 179.4891 -177.4831 1.7313 -0.2379 -179.5062 177.6262 -1.6421 179.822 -0.8308 -0.1843 179.1629 -179.8255 0.7849 0.1563 -179.2333 -179.7768 0.8696 1.0134 -178.3401 179.7695 -0.8347 -0.9666 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 401.9733999999998 AuxInfo=1/0/N:17,18,13,14,15,16,12,19,20,9,10,7,8,21,11,1,2,6,4,5,3/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1,21.1/rA:30BrBrO1OO1NC3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s3s9s10;s6;s7;s8;s9;s10;s13;s14;s1s15s17;s2s16s18;s4s5s12;s12;s12;s13;s14;s15;s16;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.615571 0.000000 5.426879 5.427015 0.000000 8.497421 8.384713 7.616880 0.000000 7.242932 7.229939 6.042327 2.272678 0.000000 6.138510 6.138557 4.048138 3.637897 2.695036 0.000000 4.725690 6.975883 3.604793 4.458255 3.291559 1.413567 0.000000 6.975759 4.725972 3.604859 4.408053 3.285067 1.413327 2.480187 0.000000 4.165408 6.659224 2.354028 5.799847 4.371489 2.437758 1.408477 2.879340 0.000000 6.659094 4.165555 2.354008 5.760422 4.366376 2.437711 2.879338 1.408613 2.542789 0.000000 5.328684 5.328674 1.224413 6.394416 4.882617 2.828831 2.492229 2.492214 1.479654 1.479514 0.000000 6.990293 6.991007 5.500645 2.380872 2.410415 1.465739 2.476444 2.476632 3.764070 3.764333 4.287165 0.000000 4.163985 8.359249 4.750321 4.403692 3.524057 2.486841 1.407070 3.775470 2.398223 4.282042 3.759855 2.906167 0.000000 8.359218 4.164168 4.750324 4.301902 3.512184 2.486677 3.775553 1.407080 4.282073 2.398260 3.759774 2.906658 4.949074 0.000000 2.854153 7.791596 2.792820 6.829238 5.378599 3.735167 2.456010 4.279335 1.402219 3.815292 2.482363 4.927632 2.783197 5.679022 0.000000 7.791390 2.854361 2.792817 6.763765 5.370227 3.734990 4.279208 2.456053 3.815205 1.402120 2.482154 4.927916 5.678842 2.783151 4.951272 0.000000 2.851846 9.286239 4.983660 5.683875 4.707828 3.762680 2.449479 4.924124 2.775993 5.139432 4.255200 4.302158 1.399358 6.194316 2.403433 6.496357 0.000000 9.286115 2.852085 4.983611 5.566612 4.694253 3.762433 4.924075 2.449453 5.139370 2.775941 4.255013 4.302605 6.194181 1.399276 6.496438 2.403388 7.357058 0.000000 1.889079 9.038297 4.181920 6.778123 5.518611 4.249510 2.836624 5.128228 2.416682 4.955096 3.761627 5.141449 2.418521 6.501580 1.390533 6.194338 1.389413 7.488096 0.000000 9.038060 1.889344 4.181789 6.680005 5.506774 4.249287 5.128101 2.836640 4.954959 2.416544 3.761342 5.141871 6.501380 2.418507 6.194305 1.390413 7.487998 1.389486 7.358958 0.000000 7.471333 7.433225 6.302042 1.356868 1.224275 2.419724 3.241957 3.221410 4.523478 4.508418 5.084949 1.501853 3.411030 3.372198 5.600558 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-0.19959 -0.00894 -0.28208 -0.19152 -0.04444 0.70869 -0.43445 -0.00112 0.08532 0.18562 -0.06284 0.27205 0.03383 -0.00074 0.11661 0.00047 0.07803 0.00240 -0.08339 -0.16951 -0.20430 0.00049 -0.30840 0.00136 0.04204 -0.26457 0.01211 -0.08681 -0.12078 -0.05447 -0.49433 0.03471 -0.07441 0.07989 -0.19187 -0.47522 0.02991 -0.35621 -0.04351 -0.13789 -0.17127 0.06028 0.02236 -0.03515 -0.03538 0.04662 -0.16762 -0.09268 -0.00997 -0.01778 0.16299 0.01410 0.00361 -0.19669 -0.03465 -0.20473 0.05121 -0.00126 0.16745 0.00866 -0.03819 0.14699 0.24248 0.01899 0.03042 0.05483 -0.16611 0.00858 -0.09053 0.08477 0.07367 -0.01657 -0.00109 -0.02687 -0.02012 -0.04482 -0.10407 -0.16226 -0.02582 -0.71689 -0.25553 -0.61868 0.53478 0.98199 0.06330 1.72582 -0.30569 0.06440 -0.23888 0.04425 -0.41485 0.11402 -0.00680 0.00695 -0.07096 -0.04394 0.01553 -0.04904 -0.25883 0.00140 0.01536 0.09176 -0.03050 -0.02566 -0.01007 0.20236 -0.03919 -0.26198 0.00308 -0.17225 0.35133 0.01349 -0.02127 -0.01490 0.13383 0.37071 -0.27757 -0.05284 -0.03791 -0.00241 -0.02207 0.01576 0.00043 -0.01334 0.00349 -0.06391 -0.03521 0.00157 -0.01787 -0.00952 0.00020 -0.00188 -0.00279 -0.00679 0.00139 0.00049 -0.00094 -0.00327 0.00433 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|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 1.21251 0.79497 1.04657 1.27733 1.35100 0.24717 0.44006 0.53714 0.01560 0.02246 0.01883 1.21252 0.79493 1.05268 1.27114 1.35100 0.25236 0.43492 0.53714 0.01590 0.02216 0.01883 1.13243 0.85925 0.96911 0.85134 1.34331 1.07764 0.98546 0.45165 0.19465 0.34836 1.13227 0.85946 0.95081 0.86448 1.26571 1.02594 1.18953 0.50285 0.21517 0.38390 1.13251 0.85915 0.97727 0.84722 1.00573 1.28509 1.09962 0.35252 0.42013 0.21363 1.15906 0.83114 0.80799 0.74375 0.96308 0.96847 1.17659 0.06727 0.12318 0.38749 1.17431 0.81382 0.76341 0.30721 0.85708 0.93295 0.81203 -0.02954 -0.11288 0.18267 1.17430 0.81382 0.76333 0.30685 0.85915 0.93086 0.81244 -0.03210 -0.10932 0.18281 1.17425 0.81372 0.75085 0.45579 0.92500 0.90697 0.81751 -0.04946 -0.17646 0.23265 1.17425 0.81372 0.75087 0.45626 0.92505 0.90701 0.81742 -0.05032 -0.17475 0.23235 1.17444 0.81360 0.78355 0.32470 0.94069 0.88066 0.72117 0.03110 0.08984 0.17782 1.17418 0.81418 0.73242 0.68982 0.99488 0.78534 0.91651 0.29578 0.06332 0.13601 1.17428 0.81404 0.74894 0.51321 0.90842 0.94010 0.80402 -0.00600 0.17193 0.25900 1.17428 0.81403 0.74893 0.51331 0.90825 0.94032 0.80420 -0.00705 0.17327 0.25917 1.17434 0.81390 0.75443 0.55274 0.90539 0.97379 0.75371 -0.02950 0.19757 0.18558 1.17434 0.81390 0.75444 0.55265 0.90543 0.97386 0.75374 -0.03054 0.19841 0.18551 1.17437 0.81399 0.75605 0.53543 0.94710 0.91702 0.76308 0.10712 -0.02983 0.20464 1.17437 0.81399 0.75603 0.53560 0.94788 0.91626 0.76308 0.11052 -0.03323 0.20452 1.17439 0.81397 0.73996 0.69662 0.83704 0.91620 0.83468 -0.02861 0.03237 0.27244 1.17439 0.81397 0.73994 0.69690 0.83946 0.91370 0.83464 -0.02666 0.03046 0.27236 1.17456 0.81400 0.81154 0.17627 0.73345 0.82314 0.91771 0.18221 0.07282 0.10063 0.50924 0.18999 0.50906 0.18848 0.52088 0.23949 0.52090 0.23788 0.50873 0.19334 0.50873 0.19325 0.51562 0.23081 0.51561 0.23078 0.47420 0.13279 0.1072 7.5709 -1.8350 7.7908 -140.1738 -130.2249 -143.2729 0.2826 0.2063 -1.5740 -2.2833 7.6657 -5.3824 0.2826 0.2063 -1.5740 2.2227 223.7353 -26.4912 2.3549 75.3241 -7.3528 0.5637 34.1527 19.9343 1.3589 -8230.1350 -3062.1582 -337.6460 11.0228 -0.0282 21.6412 233.0985 0.5151 36.4439 -1867.7426 -1487.9379 -618.5766 -4.6541 7.8561 4.6938 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 401.9733999999998 AuxInfo=1/0/N:17,18,13,14,15,16,12,19,20,9,10,7,8,21,11,1,2,6,4,5,3/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1,21.1/rA:30BrBrO1OO1NC3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s3s9s10;s6;s7;s8;s9;s10;s13;s14;s1s15s17;s2s16s18;s4s5s12;s12;s12;s13;s14;s15;s16;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.795264 0.000000 5.519851 5.520546 0.000000 8.637517 8.570390 7.845803 0.000000 7.522805 7.556983 6.409425 2.331468 0.000000 6.211690 6.211602 4.188657 3.703728 2.898564 0.000000 4.798468 7.041751 3.709109 4.549611 3.525803 1.413627 0.000000 7.041549 4.798397 3.708951 4.521007 3.543032 1.413591 2.460327 0.000000 4.255303 6.717516 2.417661 5.927014 4.655860 2.464952 1.431407 2.864457 0.000000 6.717265 4.255397 2.417622 5.904666 4.668797 2.465132 2.864745 1.431411 2.502517 0.000000 5.403817 5.404254 1.275082 6.573917 5.216487 2.914864 2.541765 2.541597 1.481715 1.481731 0.000000 7.051511 7.048594 5.640921 2.387054 2.492598 1.462464 2.485593 2.483898 3.795134 3.794185 4.370222 0.000000 4.242865 8.446697 4.872556 4.448022 3.688685 2.476861 1.425967 3.767154 2.455259 4.289001 3.828578 2.886148 0.000000 8.446707 4.242735 4.872648 4.388840 3.722425 2.476603 3.767121 1.426035 4.288873 2.455403 3.828631 2.882643 4.941559 0.000000 2.922554 7.890400 2.843931 6.948809 5.654382 3.761596 2.471736 4.283724 1.419933 3.803640 2.491415 4.951584 2.825551 5.707166 0.000000 7.890120 2.922752 2.844142 6.910657 5.675394 3.761705 4.283985 2.471741 3.803734 1.419916 2.491596 4.949953 5.707227 2.825729 4.975729 0.000000 2.924413 9.389711 5.087291 5.733628 4.881486 3.758371 2.460973 4.919460 2.828535 5.143640 4.309519 4.285914 1.403866 6.197974 2.443237 6.531893 0.000000 9.389621 2.924137 5.087420 5.664955 4.918709 3.758183 4.919468 2.460961 5.143550 2.828551 4.309583 4.282565 6.197932 1.403914 6.531839 2.443299 7.374943 0.000000 1.959423 9.136513 4.239868 6.863952 5.746126 4.252437 2.839153 5.119516 2.439633 4.940882 3.778720 5.139980 2.440107 6.512102 1.396419 6.217327 1.416184 7.510605 0.000000 9.136311 1.959385 4.240126 6.806497 5.777014 4.252384 5.119644 2.839122 4.940905 2.439629 3.778883 5.137370 6.512077 2.440183 6.217326 1.396479 7.510606 1.416158 7.376824 0.000000 7.627349 7.615837 6.535084 1.399095 1.243355 2.509148 3.350630 3.345133 4.663722 4.659591 5.273888 1.533587 3.471793 3.461229 5.732734 5.725861 4.805774 4.794007 5.786825 5.776721 0.000000 6.691586 7.981147 6.060708 2.618173 3.175391 2.116196 2.624224 3.346539 3.994269 4.510364 4.825457 1.102684 2.555245 3.896876 4.938188 5.754181 3.862799 5.276757 4.879510 6.061382 2.152012 0.000000 7.979461 6.692813 6.059570 2.588697 3.196791 2.116948 3.346055 2.625652 4.509043 3.994765 4.824649 1.102406 3.897066 2.557470 5.752473 4.938969 5.276104 3.864834 6.059915 4.880929 2.153182 1.750767 0.000000 5.064597 8.934699 5.856234 3.636910 3.286150 2.749201 2.203483 4.147812 3.459538 4.952749 4.735830 2.573137 1.092474 5.098539 3.916454 6.349218 2.141527 6.449848 3.414544 6.977314 2.902760 2.039361 3.599728 0.000000 8.935011 5.064539 5.856438 3.563609 3.327035 2.748783 4.147759 2.203630 4.952717 3.459812 4.735991 2.568466 5.098603 1.092538 6.349325 3.916784 6.450022 2.141731 6.977525 3.414764 2.891077 3.597582 2.041434 5.019037 0.000000 3.073279 7.891182 2.465675 7.959467 6.565898 4.615291 3.442925 4.887799 2.152292 4.108088 2.643079 5.902058 3.918990 6.287919 1.094204 5.054043 3.452265 6.928477 2.191347 6.395088 6.704992 5.952891 6.632695 5.010083 7.047117 0.000000 7.891088 3.073486 2.466260 7.926830 6.583676 4.615606 4.888339 3.443042 4.108531 2.152434 2.643582 5.900921 6.288219 3.919210 5.054367 1.094235 6.928789 3.452296 6.395365 2.191344 6.699291 6.634791 5.953355 7.047201 5.010473 4.893288 0.000000 3.024055 10.443980 6.157435 6.022337 5.372555 4.640127 3.449133 5.888310 3.922057 6.208801 5.402839 4.919962 2.166226 7.101942 3.432993 7.605701 1.093660 8.334673 2.183616 8.547276 5.278918 4.341834 5.921683 2.453855 7.244663 4.361341 8.020044 0.000000 10.444007 3.023643 6.157619 5.940266 5.415540 4.639869 5.888293 3.449124 6.208740 3.922091 5.402938 4.916131 7.101897 2.166217 7.605714 3.433079 8.334704 1.093664 8.547343 2.183608 5.265671 5.921911 4.343962 7.244465 2.453997 8.019821 4.361375 9.257148 0.000000 9.147957 9.086022 8.503333 0.995488 2.433808 4.466233 5.246090 5.222004 6.595130 6.575500 7.246469 3.270922 5.070594 5.020477 7.570597 7.536355 6.282137 6.221328 7.434730 7.382991 1.976306 3.537258 3.518605 4.227220 4.167207 8.577538 8.547868 6.491493 6.417811 0.000000 0.2911610 0.0877911 0.0686770 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= 227 227 227 227 227 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 10153 NPrTT= 51798 LenC2= 9270 LenP2D= 30409. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 230 RedAO= T EigKep= 4.84D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 227 227 227 227 227 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -882.730653008566 -882.011155159989 0.719497848577 -880.614538783327 1.396616376662 -882.862016111382 -2.247477328054 -883.075686976314 -0.213670864933 -883.087799266473 -0.012112290158 -883.099170065239 -0.011370798767 -883.100016011784 -0.000845946545 -883.100089156532 -0.000073144748 -883.100217062412 -0.000127905880 -883.100274266791 -0.000057204379 -883.100300819041 -0.000026552249 -883.100309281283 -0.000008462242 -883.100309467658 -0.000000186375 -883.100309508042 -0.000000040384 -883.100309509979 -0.000000001937 -883.100309510276 -0.000000000296 -883.100309510250 0.000000000025 -883.100309510 18 8.623459087590e+02 -5.092068586450e+03 1.825208216800e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206045. IVT= 180070 IEndB= 180070 NGot= 939524096 MDV= 586481132 LenX= 586481132 LenY= 586427791 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 4.21598458e-02 2.97861003e+00 -7.21935276e-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 35 35 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.022846262 -0.012297264 0.003628538 0.022533400 -0.012600199 0.003611727 -0.000593782 -0.073385659 0.004551038 0.000884436 0.021053363 -0.021961313 -0.001137340 -0.009625025 0.036156134 -0.001127455 0.007419307 -0.011180902 0.007691190 0.002742562 0.001006343 -0.007572765 0.002885542 0.000975076 0.016272687 -0.005764475 0.000299877 -0.016423175 -0.005348240 0.000321342 0.000241485 0.042545067 -0.002727559 0.000984819 -0.007871945 -0.003039977 -0.004769236 0.013261497 -0.003801561 0.004846904 0.013275216 -0.004032464 -0.004811946 -0.005168430 0.001716253 0.004673671 -0.005310182 0.001708772 -0.000319473 0.017428161 -0.002907350 0.000730517 0.017306759 -0.002892139 0.011522146 -0.003824391 -0.000855798 -0.011399040 -0.003524352 -0.000792123 0.000720134 -0.002546054 -0.005651854 -0.005118454 -0.001782642 -0.002250749 0.004795761 -0.001129410 -0.002281287 0.000948937 0.005379966 -0.000118272 -0.000812482 0.005468311 -0.000153815 0.005942168 -0.004313131 -0.000148635 -0.006011553 -0.004241798 -0.000150496 -0.004070910 0.002187495 0.000504628 0.004091350 0.002112809 0.000494138 0.000134268 0.005667143 0.009972429 0.073385659 0.012380355 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -883.117276522564 -883.117830369501 -0.000553846937 -883.117757100062 0.000073269439 -883.117844840620 -0.000087740559 -883.117846542991 -0.000001702371 -883.117847395532 -0.000000852540 -883.117847474860 -0.000000079329 -883.117847478852 -0.000000003992 -883.117847479410 -0.000000000558 -883.117847479476 -0.000000000066 -883.117847479471 0.000000000005 -883.117847479 11 8.612949848337e+02 -5.045231278401e+03 1.802274641847e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206045. IVT= 180070 IEndB= 180070 NGot= 939524096 MDV= 586481132 LenX= 586481132 LenY= 586427791 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 -18.847465 -18.805901 -18.747930 -14.089728 -10.075901 -9.995914 -9.991998 -9.990126 -9.990067 -9.975091 -9.974982 -9.944577 -9.944452 -9.942106 -9.941978 -9.941562 -9.941475 -9.933810 -9.933682 -1.054876 -0.977496 -0.945617 -0.934087 -0.822384 -0.814761 -0.769901 -0.767413 -0.739600 -0.719873 -0.715530 -0.702188 -0.672647 -0.620791 -0.610683 -0.599181 -0.573744 -0.553422 -0.533454 -0.507304 -0.500171 -0.498552 -0.462750 -0.448616 -0.446836 -0.444817 -0.440052 -0.423573 -0.415002 -0.414728 -0.407827 -0.407623 -0.381727 -0.375636 -0.374468 -0.365067 -0.359201 -0.345054 -0.344177 -0.339538 -0.334254 -0.328126 -0.314184 -0.294343 -0.273066 -0.264646 -0.261919 -0.261472 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0.829702 0.835989 0.850543 0.859192 0.896212 0.900689 0.936166 0.948074 0.960490 0.961317 0.969622 0.989080 0.995810 1.020059 1.021822 1.067082 1.067776 1.090671 1.127044 1.160952 1.169129 1.190609 1.200450 1.230028 1.288357 1.318388 1.342661 1.418295 1.436487 1.532123 1.575249 1.672563 1.697278 7.514352 7.887901 22.233548 22.341800 22.405385 22.479949 22.544157 22.550177 22.550282 22.556428 22.638147 22.666609 22.671243 22.685803 22.712551 22.764908 22.765299 31.517131 41.413911 41.497026 41.559918 29.116165 29.116770 29.117436 22.045722 15.957454 15.955663 15.953962 15.954465 15.954941 15.956600 15.956649 15.954487 15.954507 15.953891 15.953943 15.951785 15.951830 15.953058 15.953056 2.513749 2.837740 2.392371 2.064055 1.434214 1.453527 1.218904 0.991018 1.194849 1.738556 1.545862 1.460172 1.612466 1.554181 1.890541 1.580506 1.507548 1.603712 1.269402 1.558885 1.406040 1.591733 1.274778 1.674842 1.432081 1.932147 1.336660 1.640662 1.260364 1.442083 1.241690 1.441060 1.417944 2.162813 1.843665 0.996885 1.383537 1.369179 1.570136 1.421196 1.154465 1.695180 2.390187 0.944411 2.228957 1.149649 0.751649 0.764363 1.169999 1.493312 1.028604 2.356765 1.545811 1.652692 2.194818 1.523671 1.516155 1.447246 1.454425 1.695262 1.735088 1.653148 0.428323 0.351820 0.467980 0.641213 0.396246 1.341907 0.350830 1.427323 1.498960 1.168278 1.573288 1.644527 1.803538 1.771266 2.299164 1.749389 1.472340 1.152072 1.351324 1.671111 1.226785 1.225070 1.550630 1.153878 1.870374 1.474531 1.725479 1.745077 1.823323 1.344569 1.315067 1.623153 1.968606 2.107521 1.527367 1.657182 1.359110 1.331910 1.839319 1.527660 1.452514 1.552139 1.770312 1.970371 2.004993 1.273672 1.527019 1.555579 1.678015 1.898527 1.500995 1.705183 1.652730 2.082050 2.261095 2.119538 2.026149 1.578107 1.692638 1.556863 1.856950 2.248207 1.903557 1.530184 2.644390 1.519453 1.646881 1.818541 1.833765 2.156084 1.956731 2.219495 2.166402 2.092693 2.154401 2.155558 2.471747 3.027672 2.105738 2.448228 2.907903 2.291447 2.719373 2.500403 2.505463 2.324093 2.323514 2.444214 2.313573 2.389033 2.247893 2.543868 2.259463 2.612948 2.544337 2.697634 2.692250 2.794028 2.397049 2.581455 2.837220 2.827918 2.685281 2.991145 2.765124 3.038496 2.932828 2.958400 2.649628 2.718424 2.840103 2.851601 2.837370 3.007374 2.816877 3.119864 2.993336 3.000639 2.729989 2.792789 3.010085 2.801405 2.966410 2.929022 4.446397 4.565978 5.166215 5.156113 3.380956 3.470143 57.404285 57.403219 57.402722 57.407044 57.393308 57.397158 57.396888 57.411228 57.408255 57.397801 57.403587 57.399705 57.390574 57.386021 57.380024 80.069832 105.854270 105.841661 105.843171 8.612949848337D+02 PT2237.600S Thu Jul 6 20:49:12 2017 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 Br Br O O O N C C C C C C C C C C C C C C C H H H H H H H H H 0.036362 0.036428 -0.213183 -0.390129 -0.192881 -0.228023 0.298943 0.297853 0.149173 0.148125 0.062430 -0.602430 -0.327939 -0.328711 -0.281964 -0.281749 -0.188972 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41.41391 41.49703 41.55992 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 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 -18.84747 -18.80590 -18.74793 -14.08973 -10.07590 -9.99591 -9.99200 -9.99013 -9.99007 -9.97509 -9.97498 -9.94458 -9.94445 -9.94211 -9.94198 -9.94156 -9.94148 -9.93381 -9.93368 -1.05488 -0.97750 -0.94562 -0.93409 -0.82238 -0.81476 -0.76990 -0.76741 -0.73960 -0.71987 -0.71553 -0.70219 -0.67265 -0.62079 -0.61068 -0.59918 -0.57374 -0.55342 -0.53345 -0.50730 -0.50017 -0.49855 -0.46275 -0.44862 -0.44684 -0.44482 -0.44005 -0.42357 -0.41500 -0.41473 -0.40783 -0.40762 -0.38173 -0.37564 -0.37447 -0.36507 -0.35920 -0.34505 -0.34418 -0.33954 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0.00305 -0.00721 -0.00001 0.00547 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|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 1.21451 0.78766 1.02637 1.27658 1.35468 0.25478 0.45589 0.55111 0.01468 0.02256 0.02010 1.21452 0.78767 1.03370 1.26917 1.35477 0.26070 0.44982 0.55115 0.01502 0.02220 0.02009 1.13253 0.85916 0.97346 0.87110 1.33271 1.03842 0.99427 0.46203 0.21711 0.36354 1.13236 0.85939 0.95388 0.88706 1.26522 0.99878 1.18275 0.51240 0.21662 0.40025 1.13257 0.85910 0.98195 0.85350 1.00457 1.29294 1.06972 0.35764 0.43601 0.20394 1.15908 0.83112 0.81089 0.74124 0.96785 0.96492 1.17078 0.07989 0.10583 0.39254 1.17435 0.81384 0.76208 0.34664 0.85139 0.92155 0.80710 -0.02902 -0.11329 0.18829 1.17435 0.81384 0.76203 0.34696 0.85387 0.91908 0.80720 -0.03225 -0.10914 0.18842 1.17429 0.81376 0.74923 0.47477 0.92105 0.89364 0.81266 -0.05461 -0.19516 0.24207 1.17429 0.81376 0.74925 0.47486 0.92104 0.89370 0.81257 -0.05566 -0.19365 0.24183 1.17450 0.81367 0.77993 0.34726 0.93022 0.86559 0.71530 0.04457 0.07435 0.18838 1.17421 0.81419 0.73022 0.70478 0.99447 0.77913 0.90606 0.27731 0.05463 0.13722 1.17431 0.81406 0.74860 0.52555 0.90216 0.93607 0.80042 0.00089 0.15844 0.26353 1.17431 0.81406 0.74855 0.52586 0.90179 0.93634 0.80057 0.00034 0.15900 0.26410 1.17437 0.81392 0.75495 0.56840 0.89933 0.97390 0.74499 -0.03034 0.19185 0.18894 1.17437 0.81392 0.75496 0.56849 0.89940 0.97381 0.74494 -0.03142 0.19307 0.18892 1.17440 0.81402 0.75665 0.55512 0.94655 0.90732 0.75369 0.10241 -0.02662 0.21136 1.17440 0.81401 0.75664 0.55515 0.94747 0.90641 0.75366 0.10640 -0.03045 0.21118 1.17448 0.81398 0.74062 0.71237 0.81105 0.89929 0.82720 -0.00826 0.02649 0.27002 1.17448 0.81398 0.74062 0.71236 0.81427 0.89604 0.82724 -0.00717 0.02533 0.27001 1.17468 0.81401 0.81212 0.21999 0.71575 0.81585 0.89313 0.18941 0.07871 0.08688 0.50617 0.19653 0.50620 0.19564 0.51710 0.24238 0.51708 0.24156 0.50430 0.19518 0.50429 0.19519 0.51192 0.23403 0.51192 0.23397 0.46937 0.13890 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 Br Br O O O N C C C C C C C C C C C C C C C H H H H H H H H H 0.021076 0.021193 -0.244339 -0.408709 -0.191932 -0.224144 0.277066 0.275649 0.168301 0.168001 0.066231 -0.572212 -0.324024 -0.324919 -0.280305 -0.280464 -0.194897 -0.194884 -0.267263 -0.267170 0.199475 0.297296 0.298159 0.240514 0.241360 0.300514 0.300525 0.254055 0.254113 0.391732 0.00000 4.20198843e-02 3.10565103e+00 -8.06087863e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1068 7.8938 -2.0489 8.1560 -142.0389 -131.9159 -145.5457 0.1661 0.1574 -1.6750 -2.2054 7.9176 -5.7122 0.1661 0.1574 -1.6750 2.6138 243.4971 -20.3583 1.3279 82.6277 -5.2869 0.5545 30.1375 15.3130 0.9439 -8456.5412 -3197.5690 -329.6021 21.5628 2.5025 25.6694 195.6495 3.7365 -2.9978 -1944.0931 -1527.6456 -682.6380 -13.4287 6.8094 7.8460 0 -883.1178475 4.933E-9 1.01E-4 -1.6396627,5.886537,-4.2468743,0.123512,0.117024,-1.2452943 C01 [X(C15H9Br2N1O3)] 0.0420199 3.105651 -0.8060879 @ 0.000008416 0.000030789 -0.000016108 -0.000007242 0.000028113 -0.000014584 -0.000000401 -0.000016032 -0.000020492 0.000004045 0.000387747 -0.000177080 0.000024223 0.000070121 -0.000221632 -0.000005178 -0.000061235 -0.000005411 0.000095550 -0.000039165 0.000031398 -0.000092466 -0.000043143 -0.000002355 -0.000071042 0.000043683 -0.000053156 0.000064668 0.000040264 -0.000047739 0.000001953 -0.000053352 0.000095575 -0.000030430 0.000110737 0.000074585 -0.000070865 0.000076816 -0.000000645 0.000090636 0.000068167 0.000004569 0.000097231 -0.000016511 -0.000017666 -0.000093956 -0.000013811 -0.000016988 0.000084762 0.000128745 -0.000038954 -0.000082711 0.000131786 -0.000034517 -0.000104646 -0.000182876 0.000032108 0.000097850 -0.000187378 0.000034074 -0.000037739 -0.000483321 0.000420027 0.000000132 -0.000005058 -0.000031753 0.000011265 -0.000005706 -0.000027300 -0.000002129 0.000019511 -0.000018538 0.000013343 0.000008780 0.000000085 0.000001922 -0.000002673 0.000008715 -0.000002099 -0.000003765 0.000012602 -0.000020037 0.000011875 0.000016752 0.000020469 0.000008673 0.000020931 0.000004474 -0.000051783 -0.000006504 401.9733999999998 AuxInfo=1/0/N:17,18,13,14,15,16,12,19,20,9,10,7,8,21,11,1,2,6,4,5,3/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1,21.1/rA:30BrBrO1OO1NC3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s3s9s10;s6;s7;s8;s9;s10;s13;s14;s1s15s17;s2s16s18;s4s5s12;s12;s12;s13;s14;s15;s16;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000127217 EM64L-G09RevD.01 6-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C15H9Br2NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 401.9733999999998 0 1 AuxInfo=1/0/N:17,18,13,14,15,16,12,19,20,9,10,7,8,21,11,1,2,6,4,5,3/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1,21.1/rA:30BrBrO1OO1NC3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s3s9s10;s6;s7;s8;s9;s10;s13;s14;s1s15s17;s2s16s18;s4s5s12;s12;s12;s13;s14;s15;s16;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2561.inp" -scrdir="/scratch/" chk=000127217-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 000127217 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 79 79 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000477 0.000101 0.115690 0.020104 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.341195e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1498.5438264126 230 530 230 72 72 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 30 30 30 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 0 401.9733999999998 AuxInfo=1/0/N:17,18,13,14,15,16,12,19,20,9,10,7,8,21,11,1,2,6,4,5,3/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1,21.1/rA:30BrBrO1OO1NC3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s3s9s10;s6;s7;s8;s9;s10;s13;s14;s1s15s17;s2s16s18;s4s5s12;s12;s12;s13;s14;s15;s16;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.795263 0.000000 5.519851 5.520545 0.000000 8.637517 8.570389 7.845803 0.000000 7.522804 7.556983 6.409424 2.331468 0.000000 6.211691 6.211601 4.188656 3.703728 2.898564 0.000000 4.798469 7.041750 3.709109 4.549610 3.525802 1.413627 0.000000 7.041549 4.798397 3.708951 4.521006 3.543032 1.413590 2.460327 0.000000 4.255303 6.717516 2.417660 5.927014 4.655860 2.464952 1.431407 2.864457 0.000000 6.717266 4.255396 2.417623 5.904665 4.668796 2.465132 2.864746 1.431410 2.502518 0.000000 5.403817 5.404253 1.275082 6.573916 5.216487 2.914864 2.541766 2.541598 1.481715 1.481732 0.000000 7.051512 7.048593 5.640921 2.387053 2.492599 1.462465 2.485592 2.483898 3.795133 3.794184 4.370223 0.000000 4.242866 8.446696 4.872556 4.448021 3.688685 2.476861 1.425967 3.767154 2.455259 4.289001 3.828578 2.886148 0.000000 8.446707 4.242735 4.872649 4.388839 3.722425 2.476602 3.767121 1.426034 4.288874 2.455402 3.828631 2.882643 4.941558 0.000000 2.922554 7.890400 2.843931 6.948809 5.654381 3.761596 2.471737 4.283725 1.419933 3.803641 2.491416 4.951585 2.825551 5.707166 0.000000 7.890120 2.922752 2.844141 6.910656 5.675394 3.761704 4.283985 2.471742 3.803734 1.419916 2.491596 4.949953 5.707227 2.825730 4.975729 0.000000 2.924413 9.389711 5.087290 5.733629 4.881486 3.758372 2.460974 4.919460 2.828534 5.143641 4.309519 4.285914 1.403867 6.197974 2.443236 6.531893 0.000000 9.389621 2.924137 5.087420 5.664955 4.918709 3.758183 4.919468 2.460961 5.143550 2.828550 4.309582 4.282565 6.197932 1.403914 6.531839 2.443299 7.374943 0.000000 1.959423 9.136512 4.239868 6.863952 5.746125 4.252436 2.839153 5.119516 2.439633 4.940882 3.778720 5.139980 2.440107 6.512102 1.396418 6.217327 1.416184 7.510605 0.000000 9.136311 1.959385 4.240126 6.806497 5.777014 4.252383 5.119643 2.839122 4.940905 2.439628 3.778883 5.137370 6.512077 2.440184 6.217326 1.396479 7.510606 1.416158 7.376823 0.000000 7.627350 7.615837 6.535084 1.399094 1.243356 2.509149 3.350630 3.345133 4.663722 4.659590 5.273888 1.533587 3.471792 3.461229 5.732735 5.725862 4.805775 4.794007 5.786825 5.776721 0.000000 6.691585 7.981146 6.060707 2.618173 3.175391 2.116197 2.624223 3.346538 3.994269 4.510363 4.825457 1.102685 2.555244 3.896876 4.938187 5.754181 3.862799 5.276757 4.879509 6.061382 2.152012 0.000000 7.979461 6.692813 6.059570 2.588697 3.196792 2.116948 3.346054 2.625652 4.509043 3.994764 4.824649 1.102406 3.897065 2.557469 5.752473 4.938970 5.276104 3.864834 6.059914 4.880929 2.153182 1.750767 0.000000 5.064598 8.934698 5.856234 3.636910 3.286149 2.749201 2.203483 4.147812 3.459537 4.952748 4.735830 2.573137 1.092474 5.098539 3.916454 6.349218 2.141528 6.449848 3.414544 6.977313 2.902760 2.039361 3.599728 0.000000 8.935011 5.064539 5.856438 3.563609 3.327035 2.748783 4.147759 2.203630 4.952717 3.459811 4.735991 2.568466 5.098603 1.092538 6.349325 3.916785 6.450023 2.141731 6.977525 3.414764 2.891077 3.597582 2.041434 5.019037 0.000000 3.073279 7.891181 2.465675 7.959466 6.565897 4.615290 3.442925 4.887799 2.152292 4.108088 2.643079 5.902058 3.918990 6.287919 1.094203 5.054043 3.452265 6.928476 2.191347 6.395087 6.704992 5.952890 6.632695 5.010082 7.047117 0.000000 7.891088 3.073486 2.466259 7.926829 6.583675 4.615605 4.888339 3.443042 4.108531 2.152434 2.643582 5.900921 6.288218 3.919211 5.054367 1.094235 6.928789 3.452296 6.395364 2.191344 6.699291 6.634790 5.953355 7.047200 5.010473 4.893288 0.000000 3.024055 10.443979 6.157434 6.022337 5.372554 4.640127 3.449133 5.888310 3.922056 6.208801 5.402839 4.919962 2.166226 7.101941 3.432993 7.605701 1.093660 8.334672 2.183616 8.547276 5.278918 4.341833 5.921683 2.453855 7.244663 4.361340 8.020044 0.000000 10.444007 3.023643 6.157618 5.940265 5.415539 4.639868 5.888292 3.449124 6.208740 3.922090 5.402938 4.916130 7.101896 2.166217 7.605714 3.433079 8.334704 1.093664 8.547343 2.183609 5.265671 5.921911 4.343962 7.244464 2.453997 8.019821 4.361375 9.257147 0.000000 9.147957 9.086022 8.503333 0.995488 2.433809 4.466234 5.246090 5.222004 6.595130 6.575500 7.246470 3.270923 5.070594 5.020477 7.570598 7.536356 6.282138 6.221328 7.434730 7.382992 1.976306 3.537258 3.518605 4.227221 4.167207 8.577538 8.547868 6.491493 6.417811 0.000000 C15H9Br2NO3 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 0 401.9733999999998 AuxInfo=1/0/N:17,18,13,14,15,16,12,19,20,9,10,7,8,21,11,1,2,6,4,5,3/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1,21.1/rA:30BrBrO1OO1NC3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s3s9s10;s6;s7;s8;s9;s10;s13;s14;s1s15s17;s2s16s18;s4s5s12;s12;s12;s13;s14;s15;s16;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2911611 0.0877911 0.0686770 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= 10153 NPrTT= 51798 LenC2= 9270 LenP2D= 30409. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 230 RedAO= T EigKep= 4.84D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 227 227 227 227 227 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -882.755060668032 -881.937591103585 0.817469564447 -882.435858128947 -0.498267025362 -880.201956820328 2.233901308619 -883.028808163580 -2.826851343253 -882.982358866345 0.046449297236 -883.084145235502 -0.101786369158 -883.115965708841 -0.031820473338 -883.117481984580 -0.001516275739 -883.117829827100 -0.000347842520 -883.117845792349 -0.000015965249 -883.117849177341 -0.000003384993 -883.117849576449 -0.000000399107 -883.117849698496 -0.000000122047 -883.117849708283 -0.000000009787 -883.117849709352 -0.000000001069 -883.117849709460 -0.000000000108 -883.117849709481 -0.000000000021 -883.117849709 18 8.612949739157e+02 -5.045231326863e+03 1.802274676825e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206417. IVT= 180442 IEndB= 180442 NGot= 939524096 MDV= 586480760 LenX= 586480760 LenY= 586427419 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523562 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359035276. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 91 vectors produced by pass 0 Test12= 1.22D-14 1.08D-09 XBig12= 8.23D+02 1.96D+01. AX will form 91 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.22D-14 1.08D-09 XBig12= 3.83D+02 3.49D+00. 90 vectors produced by pass 2 Test12= 1.22D-14 1.08D-09 XBig12= 1.71D+00 2.03D-01. 90 vectors produced by pass 3 Test12= 1.22D-14 1.08D-09 XBig12= 2.58D-03 6.59D-03. 86 vectors produced by pass 4 Test12= 1.22D-14 1.08D-09 XBig12= 8.70D-07 1.16D-04. 22 vectors produced by pass 5 Test12= 1.22D-14 1.08D-09 XBig12= 1.04D-10 1.07D-06. 3 vectors produced by pass 6 Test12= 1.22D-14 1.08D-09 XBig12= 1.32D-14 9.78D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 472 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 368.483 0.225 232.805 -0.190 -12.779 90.871 617.716 0.836 530.956 -1.036 -52.113 161.957 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2849.100S Thu Jul 6 21:01:26 2017 -18.84747 -18.80590 -18.74793 -14.08973 -10.07590 -9.99592 -9.99200 -9.99013 -9.99007 -9.97509 -9.97498 -9.94458 -9.94445 -9.94211 -9.94198 -9.94156 -9.94148 -9.93381 -9.93368 -1.05488 -0.97750 -0.94562 -0.93409 -0.82238 -0.81476 -0.76990 -0.76741 -0.73960 -0.71987 -0.71553 -0.70219 -0.67265 -0.62079 -0.61068 -0.59918 -0.57374 -0.55342 -0.53345 -0.50730 -0.50017 -0.49855 -0.46275 -0.44862 -0.44684 -0.44482 -0.44005 -0.42357 -0.41500 -0.41473 -0.40783 -0.40762 -0.38173 -0.37564 -0.37447 -0.36507 -0.35920 -0.34505 -0.34418 -0.33954 -0.33425 -0.32813 -0.31418 -0.29434 -0.27306 -0.26465 -0.26192 -0.26147 -0.25812 -0.24910 -0.23600 -0.20917 -0.20383 -0.11326 -0.09128 -0.07305 -0.06244 -0.05553 -0.05146 -0.04500 -0.00423 0.00166 0.04101 0.04257 0.04728 0.05026 0.05198 0.05448 0.05596 0.06314 0.07240 0.08068 0.10066 0.10148 0.10347 0.12178 0.12550 0.13191 0.14079 0.15582 0.15919 0.16791 0.17365 0.17412 0.18786 0.19778 0.20968 0.22331 0.22482 0.23432 0.23919 0.25119 0.25175 0.26133 0.27253 0.27689 0.27995 0.28182 0.29404 0.29932 0.31372 0.31786 0.32092 0.32653 0.33060 0.33117 0.33650 0.34364 0.34452 0.35668 0.36275 0.36354 0.37236 0.38000 0.38383 0.39073 0.39434 0.40009 0.40469 0.40785 0.41495 0.41527 0.43017 0.43516 0.45005 0.45141 0.45338 0.45907 0.46619 0.47281 0.47368 0.48621 0.49534 0.50512 0.53611 0.53870 0.55084 0.55201 0.57792 0.58613 0.58934 0.59536 0.60000 0.61454 0.61898 0.64124 0.66074 0.67253 0.69738 0.70223 0.72035 0.72813 0.75938 0.77994 0.79025 0.81691 0.82433 0.82970 0.83599 0.85054 0.85919 0.89621 0.90069 0.93616 0.94808 0.96049 0.96133 0.96962 0.98908 0.99581 1.02006 1.02181 1.06709 1.06779 1.09067 1.12706 1.16095 1.16912 1.19061 1.20045 1.23002 1.28836 1.31840 1.34265 1.41829 1.43648 1.53212 1.57525 1.67256 1.69728 7.51435 7.88790 22.23355 22.34180 22.40539 22.47995 22.54416 22.55018 22.55028 22.55643 22.63815 22.66661 22.67124 22.68580 22.71255 22.76491 22.76530 31.51713 41.41391 41.49703 41.55992 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 Br Br O O O N C C C C C C C C C C C C C C C H H H H H H H H H 0.021075 0.021190 -0.244340 -0.408711 -0.191932 -0.224147 0.277018 0.275617 0.168332 0.168019 0.066248 -0.572211 -0.324027 -0.324926 -0.280322 -0.280453 -0.194899 -0.194889 -0.267252 -0.267173 0.199474 0.297297 0.298166 0.240524 0.241369 0.300522 0.300525 0.254059 0.254116 0.391732 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 Br Br O O O N C C C C C C C C C C C C C C C 0.021075 0.021190 -0.244340 -0.016979 -0.191932 -0.224147 0.277018 0.275617 0.168332 0.168019 0.066248 0.023252 -0.083503 -0.083557 0.020200 0.020072 0.059160 0.059228 -0.267252 -0.267173 0.199474 0.00000 1.50605403e-02 3.11947303e+00 -7.51925710e-01 3.68482777e+02 2.25077383e-01 2.32804820e+02 -1.89647685e-01 -1.27788362e+01 9.08713864e+01 -3.5221 -0.0002 0.0001 0.0003 2.2877 5.3354 14.6523 31.9911 44.6276 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.5799 31.9807 44.6260 45.4471 72.6343 78.4831 127.9469 151.8896 152.5949 160.9560 190.1444 237.6413 261.5016 288.5518 310.8433 340.7415 344.5539 394.6389 405.3047 411.5980 459.5989 467.3319 476.3924 504.7360 524.8096 542.2175 551.2943 597.7715 632.5657 634.6655 655.9403 667.7939 681.3459 713.3491 721.8182 793.4858 807.7938 809.4227 809.9062 841.0697 848.8515 935.5053 940.1915 947.6220 955.1920 958.0443 1008.4745 1033.4140 1063.2799 1076.1398 1085.7175 1138.9454 1152.0629 1184.6776 1206.9837 1240.1565 1256.3503 1264.4593 1266.9684 1293.2633 1350.9994 1356.5218 1390.4350 1394.5237 1396.7332 1437.8240 1464.1774 1469.4429 1483.3944 1545.9345 1551.9847 1582.2372 1599.4636 1614.2472 1686.3224 3036.9617 3085.4360 3158.1554 3158.9948 3166.0929 3166.6092 3178.3406 3179.1753 3519.9921 9.2101 15.8626 7.4584 10.1786 6.5290 20.3476 8.6719 5.4226 6.2821 9.7894 21.2328 7.9658 8.1177 7.5310 5.7211 6.3965 8.3950 7.0142 3.9072 3.9565 3.3543 7.0959 5.5602 1.6713 5.5251 4.1469 3.7468 5.6097 3.8485 1.6481 6.0283 6.8740 5.3646 6.8942 3.8157 2.1066 1.5572 6.6929 2.4753 4.3616 3.7862 1.3778 1.4281 5.7348 1.4161 1.4037 2.7309 3.2547 3.0016 1.8823 2.5118 2.0192 3.9985 1.2988 1.3699 1.6476 1.6241 1.6631 1.4282 4.0138 2.4274 1.6559 11.6399 7.5397 5.3098 3.3900 3.5945 1.8732 1.3253 10.7715 7.8912 9.3989 7.0419 7.4325 8.7905 1.0615 1.1001 1.0876 1.0878 1.0923 1.0923 1.0968 1.0967 1.0644 0.0012 0.0096 0.0088 0.0124 0.0203 0.0738 0.0836 0.0737 0.0862 0.1494 0.4523 0.2650 0.3271 0.3694 0.3257 0.4376 0.5872 0.6436 0.3782 0.3949 0.4175 0.9131 0.7435 0.2509 0.8966 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