Gaussian 09 GINC-KIMIK2132 CBGUSER 000081494 EM64L-G09RevD.01 11-Jun-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 211.98039999999992 0 1 AuxInfo=1/0/N:11,10,8,9,7,6,1,5,4,3,2/CRV:3.3,4.3,5.3,6.3,10.1,11.1/rA:18BrO1O1NNC3C3C3C3CCHHHHHHH/rB:;;;;s2s4s5;s3s4;s5;s1s7s8;s4;s5;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13520.inp" -scrdir="/scratch/" chk=000081494.chk nprocshared=8 mem=31GB #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 000081494 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 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 3 0 0 2 2 0 0 0 0 0 0 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 (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 1 2 3 4 4 4 5 5 5 7 8 8 10 10 10 11 11 11 9 6 7 6 7 10 6 8 11 9 9 12 13 14 15 16 17 18 1.8648 1.2348 1.2303 1.4194 1.4053 1.4595 1.4039 1.376 1.4602 1.4862 1.3345 1.0859 1.0946 1.0925 1.0946 1.0947 1.0947 1.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 6 6 8 2 2 4 3 3 4 5 5 9 1 1 7 4 4 4 13 13 14 5 5 5 16 16 17 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 7 10 10 8 11 11 4 5 5 4 9 9 9 12 12 7 8 8 13 14 15 14 15 15 16 17 18 17 18 18 125.5643 116.3854 118.0198 122.3105 118.8493 118.8402 122.508 123.0262 114.4658 124.6993 120.3587 114.9418 123.5476 115.2452 121.2068 118.7441 122.1496 119.1059 109.1865 112.3005 108.3834 109.2241 108.3555 109.3096 108.8675 108.8987 112.126 109.5479 108.7034 108.6701 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 10 10 6 6 10 10 6 6 6 7 7 7 8 8 11 11 6 6 11 11 6 6 6 8 8 8 3 3 4 4 5 5 12 12 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 7 7 7 7 10 10 10 10 10 10 6 6 6 6 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 9 9 2 5 2 5 3 9 3 9 13 14 15 13 14 15 2 4 2 4 9 12 9 12 16 17 18 16 17 18 1 8 1 8 1 7 1 7 177.2921 -2.6218 -0.6505 179.4355 -176.7447 3.1326 1.1675 -178.9551 -51.6867 -172.9875 66.1535 130.209 8.9083 -111.9507 -179.2806 0.6329 0.7233 -179.3632 0.5951 -179.6454 -179.4088 0.3506 -119.8787 120.7323 0.4372 60.1251 -59.264 -179.559 -1.5989 178.1904 178.518 -1.6927 179.7515 -0.0302 0.0059 -179.7759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 94 108 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 18 18 18 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= 3160 NPrTT= 15990 LenC2= 3068 LenP2D= 11124. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 125 RedAO= T EigKep= 1.86D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00894 0.01216 0.01389 0.01451 0.01627 0.01947 0.02145 0.02493 0.02699 0.04354 0.07466 0.07646 0.07712 0.07784 0.13859 0.14714 0.15696 0.16001 0.16003 0.16046 0.16598 0.17717 0.20416 0.22552 0.24741 0.25001 0.25140 0.25270 0.25810 0.27869 0.31177 0.33664 0.34236 0.34279 0.34302 0.34481 0.34620 0.34894 0.35403 0.36909 0.37812 0.41071 0.44337 0.49091 0.58114 0.81876 0.89511 RFO step: Lambda=-1.08987309D-07. 1 2 3 0.00117636 0.00000170 0.00000000 0.00000165 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.65419 2.38516 2.38135 2.66395 2.72683 2.80191 2.68679 2.62255 2.79675 2.77446 2.59472 2.06512 2.08293 2.07700 2.08294 2.08554 2.08557 2.07857 2.20879 2.01806 2.05634 2.12508 2.06310 2.09500 2.14032 2.13320 2.00967 2.11350 2.19638 1.97330 2.13095 2.02580 2.12644 2.06078 2.10382 2.11859 1.91828 1.87387 1.91844 1.93097 1.89173 1.93074 1.92690 1.92699 1.87801 1.91560 1.90793 1.90790 3.14127 -0.00020 -0.00011 -3.14159 -3.14129 0.00039 0.00009 -3.14141 -1.03936 -3.14070 1.04134 2.10242 0.00108 -2.10007 3.14157 -0.00014 0.00032 -3.14139 0.00025 -3.14146 3.14149 -0.00022 -2.08287 2.07894 -0.00198 1.05906 -1.06231 3.13995 -0.00004 3.14142 3.14145 -0.00028 3.14144 -0.00002 -0.00003 -3.14149 -0.00003 0.00008 0.00004 -0.00003 -0.00011 0.00004 -0.00008 0.00002 0.00004 -0.00005 -0.00007 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00004 -0.00001 0.00000 0.00002 -0.00003 -0.00003 0.00001 0.00002 0.00000 -0.00003 0.00003 -0.00004 0.00000 0.00003 0.00005 -0.00006 0.00001 -0.00003 0.00000 -0.00003 0.00001 0.00003 0.00002 -0.00002 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00009 0.00017 0.00015 -0.00049 0.00017 -0.00041 0.00022 0.00013 -0.00014 -0.00017 -0.00007 -0.00003 -0.00003 -0.00008 -0.00006 -0.00005 0.00000 -0.00015 0.00006 0.00009 0.00005 0.00006 -0.00011 -0.00014 0.00005 0.00009 0.00013 -0.00028 0.00015 -0.00020 -0.00006 0.00026 0.00006 -0.00013 0.00007 -0.00001 0.00002 -0.00031 -0.00010 0.00013 0.00026 -0.00014 -0.00011 0.00008 0.00009 0.00006 0.00003 0.00007 -0.00004 0.00006 -0.00005 0.00006 0.00001 0.00007 0.00002 -0.00275 -0.00264 -0.00278 -0.00276 -0.00265 -0.00279 -0.00007 0.00004 -0.00021 -0.00010 -0.00001 0.00006 0.00014 0.00021 -0.00026 -0.00021 -0.00022 -0.00040 -0.00035 -0.00036 -0.00009 -0.00003 -0.00004 0.00002 0.00004 -0.00002 -0.00003 -0.00010 -0.00014 0.00005 -0.00002 -0.00015 -0.00001 0.00001 0.00006 -0.00006 0.00003 0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00005 -0.00001 0.00008 -0.00008 0.00002 0.00006 -0.00008 -0.00005 0.00003 0.00002 -0.00005 0.00004 0.00001 -0.00004 0.00000 0.00004 0.00015 -0.00015 0.00000 -0.00011 -0.00007 -0.00006 0.00005 0.00008 0.00012 -0.00006 -0.00004 -0.00013 0.00007 0.00009 0.00006 0.00024 0.00025 0.00004 0.00006 -0.00027 -0.00030 -0.00007 -0.00010 -0.00037 -0.00032 -0.00038 -0.00055 -0.00049 -0.00055 -0.00006 -0.00008 -0.00008 -0.00010 -0.00002 -0.00002 0.00000 0.00000 -0.00013 -0.00016 -0.00013 -0.00015 -0.00017 -0.00015 0.00010 0.00014 0.00013 0.00017 0.00000 -0.00004 0.00001 -0.00003 -0.00012 0.00014 0.00015 0.00001 -0.00050 0.00018 -0.00035 0.00016 0.00017 -0.00011 -0.00016 -0.00007 -0.00004 -0.00003 -0.00010 -0.00006 -0.00006 -0.00005 -0.00015 0.00014 0.00001 0.00007 0.00012 -0.00019 -0.00019 0.00009 0.00011 0.00008 -0.00024 0.00016 -0.00025 -0.00006 0.00030 0.00022 -0.00028 0.00007 -0.00012 -0.00006 -0.00037 -0.00005 0.00021 0.00037 -0.00020 -0.00015 -0.00005 0.00017 0.00015 0.00009 0.00030 0.00021 0.00010 0.00001 -0.00020 -0.00028 0.00000 -0.00008 -0.00312 -0.00296 -0.00316 -0.00330 -0.00314 -0.00334 -0.00013 -0.00004 -0.00030 -0.00020 -0.00003 0.00004 0.00014 0.00020 -0.00039 -0.00036 -0.00036 -0.00055 -0.00052 -0.00051 0.00001 0.00011 0.00009 0.00020 0.00005 -0.00006 -0.00003 -0.00013 3.65407 2.38530 2.38150 2.66395 2.72633 2.80209 2.68643 2.62271 2.79692 2.77434 2.59457 2.06505 2.08289 2.07696 2.08284 2.08548 2.08551 2.07852 2.20863 2.01820 2.05636 2.12515 2.06323 2.09481 2.14012 2.13328 2.00978 2.11358 2.19615 1.97346 2.13070 2.02574 2.12675 2.06100 2.10353 2.11865 1.91816 1.87381 1.91807 1.93092 1.89194 1.93112 1.92670 1.92684 1.87796 1.91576 1.90808 1.90799 3.14158 0.00001 -0.00001 -3.14158 -3.14149 0.00011 0.00010 -3.14148 -1.04248 3.13953 1.03818 2.09911 -0.00206 -2.10341 3.14144 -0.00018 0.00003 -3.14159 0.00022 -3.14142 -3.14156 -0.00001 -2.08326 2.07858 -0.00233 1.05851 -1.06284 3.13944 -0.00003 3.14153 3.14155 -0.00008 3.14148 -0.00008 -0.00006 3.14157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000027 0.005842 0.001176 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.287028e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 4 4 4 5 5 5 7 8 8 10 10 10 11 11 11 9 6 7 6 7 10 6 8 11 9 9 12 13 14 15 16 17 18 1.9337 1.2622 1.2602 1.4097 1.443 1.4827 1.4218 1.3878 1.48 1.4682 1.3731 1.0928 1.1022 1.0991 1.1022 1.1036 1.1036 1.0999 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 7 6 6 8 2 2 4 3 3 4 5 5 9 1 1 7 4 4 4 13 13 14 5 5 5 16 16 17 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 7 10 10 8 11 11 4 5 5 4 9 9 9 12 12 7 8 8 13 14 15 14 15 15 16 17 18 17 18 18 126.5542 115.6262 117.8197 121.7583 118.207 120.0347 122.6312 122.2232 115.1456 121.0947 125.8435 113.0618 122.0942 116.0696 121.8362 118.0741 120.5399 121.386 109.9093 107.3648 109.9185 110.6367 108.3881 110.6235 110.4031 110.4084 107.602 109.7556 109.3162 109.3147 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 10 10 6 6 10 10 6 6 6 7 7 7 8 8 11 11 6 6 11 11 6 6 6 8 8 8 3 3 4 4 5 5 12 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 6 6 6 6 7 7 7 7 10 10 10 10 10 10 6 6 6 6 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 9 2 5 2 5 3 9 3 9 13 14 15 13 14 15 2 4 2 4 9 12 9 12 16 17 18 16 17 18 1 8 1 8 1 7 1 179.9818 -0.0114 -0.0065 -179.9997 -179.9827 0.0226 0.0054 -179.9893 -59.5511 180.0512 59.6641 120.4596 0.0618 -120.3253 179.9988 -0.008 0.0185 -179.9883 0.0141 -179.9925 -180.006 -0.0125 -119.3398 119.1145 -0.1132 60.6795 -60.8661 179.9061 -0.0024 179.9898 179.9919 -0.0158 179.9911 -0.001 -0.002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 211.98039999999992 AuxInfo=1/0/N:11,10,8,9,7,6,1,5,4,3,2/CRV:3.3,4.3,5.3,6.3,10.1,11.1/rA:18BrO1O1NNC3C3C3C3CCHHHHHHH/rB:;;;;s2s4s5;s3s4;s5;s1s7s8;s4;s5;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.964361 0.000000 3.059278 4.662691 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0.04331 0.32788 0.14949 0.03512 -0.13766 0.08764 -0.22237 0.12302 -0.35833 -0.35184 0.04961 -0.09496 0.50538 -0.00892 0.79765 -0.04412 -0.88136 -0.40443 0.11614 0.01115 0.04439 -0.01278 0.06927 0.01289 0.00009 0.01441 0.01135 -0.00091 0.00853 0.00900 0.00110 0.00209 0.00056 0.00000 -0.00002 -0.00058 0.00008 -0.00043 0.00105 -0.00009 0.00172 0.00282 0.00033 -0.00376 -0.00491 -0.00625 -0.00252 -0.01612 0.00053 0.00029 -0.00090 -0.00833 -0.00234 0.00254 0.04849 0.00170 -0.00113 -0.00070 0.05648 0.06930 -0.10059 -0.01926 0.09081 -0.03515 -0.00344 -0.01474 -0.00102 0.00117 0.01728 0.04411 -0.00995 -0.02997 -0.00087 -0.00298 -0.00227 0.00328 0.15700 0.02984 -0.21582 0.01479 0.07676 -0.39766 -0.12786 0.10376 -1.28441 -0.50138 0.31274 -0.02534 -0.51565 -0.28650 0.40207 0.04204 1.61033 0.18499 -0.03392 -0.47318 -0.08814 -0.92298 0.83152 -0.05614 0.22628 -0.15816 0.84388 -0.07951 -0.11221 0.46714 0.47036 0.51440 -0.16082 -0.32779 -0.00349 -0.26660 0.01960 -0.22014 0.28359 0.27500 -0.52807 -0.78811 -0.25215 0.03891 -0.07131 -0.15262 -0.03114 0.17621 0.18112 0.12403 -1.08645 -0.09370 0.53695 1.00651 0.69669 0.19604 -0.26106 0.25893 0.53128 -0.11074 0.27311 -1.05695 0.13575 -2.23027 0.06365 1.13590 0.62957 0.12915 0.20897 -0.14452 0.10533 -0.36320 -0.06197 0.04006 -0.10800 -0.08343 0.01583 -0.06745 0.02899 -0.01710 -0.00241 0.00050 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.21263 0.80300 0.97930 1.32380 1.36611 0.18906 0.45280 0.53238 0.00963 0.02778 0.01932 1.13247 0.85922 0.97144 0.84582 1.07022 1.27161 1.06072 0.23743 0.40252 0.38873 1.13248 0.85919 0.97346 0.84893 1.13826 1.23601 1.02305 0.28530 0.34884 0.36933 1.15920 0.83100 0.82877 0.69293 0.96918 0.97616 1.14825 0.02767 0.12996 0.43500 1.15911 0.83113 0.82645 0.66887 0.98017 0.97274 1.16473 0.05039 0.06867 0.41848 1.17438 0.81443 0.78936 0.11596 0.87138 0.85150 0.80809 0.06145 0.11873 0.15508 1.17443 0.81405 0.79032 0.17586 0.84651 0.91196 0.77257 0.03979 0.04716 0.14876 1.17431 0.81410 0.76381 0.39119 0.85606 0.97582 0.79998 -0.05525 0.13719 0.19652 1.17427 0.81406 0.72801 0.71871 0.83889 0.90350 0.88175 -0.08016 0.06047 0.29376 1.17419 0.81437 0.73565 0.69706 0.98771 0.75572 0.97188 0.18689 0.07573 0.21601 1.17419 0.81435 0.73548 0.70916 0.87567 0.87296 0.96681 0.15157 0.14053 0.19566 0.51464 0.21823 0.51079 0.23432 0.50599 0.21893 0.51202 0.23440 0.51413 0.24014 0.51413 0.24075 0.50454 0.20694 -2.4894 3.3845 0.1282 4.2033 -86.3690 -63.0975 -72.7396 -1.4014 0.0628 -0.3203 -12.3002 10.9712 1.3291 -1.4014 0.0628 -0.3203 -66.9763 -35.3902 -0.8855 -41.7650 20.6055 1.0133 -27.7566 -15.6819 0.7381 -0.1881 -1714.5004 -974.9429 -90.5299 -99.1371 -1.3292 -105.0506 -2.2146 -1.0752 0.7016 -455.0778 -299.8237 -188.4628 -1.9779 0.3985 -38.5931 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.98039999999992 AuxInfo=1/0/N:11,10,8,9,7,6,1,5,4,3,2/CRV:3.3,4.3,5.3,6.3,10.1,11.1/rA:18BrO1O1NNC3C3C3C3CCHHHHHHH/rB:;;;;s2s4s5;s3s4;s5;s1s7s8;s4;s5;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.061763 0.000000 3.190459 4.700435 0.000000 4.227078 2.345041 2.355501 0.000000 4.199877 2.351238 4.135126 2.389989 0.000000 4.799666 1.262173 3.673612 1.409699 1.421786 0.000000 2.926940 3.693026 1.260157 1.442975 2.876099 2.548028 0.000000 2.884944 3.610336 3.653152 2.752918 1.387794 2.454491 2.478033 0.000000 1.933714 4.128171 2.431116 2.428476 2.415815 2.866025 1.468179 1.373069 0.000000 5.432433 2.745266 2.795418 1.482707 3.732893 2.448195 2.505509 4.235287 3.798902 0.000000 5.355030 2.804312 5.615080 3.749430 1.479978 2.490172 4.356038 2.484425 3.760872 4.938361 0.000000 3.023331 4.459410 4.578414 3.844113 2.110261 3.412323 3.482342 1.092815 2.159301 5.325746 2.625960 0.000000 6.095041 2.713179 3.554504 2.127535 4.057697 2.728415 3.232959 4.717472 4.424483 1.102238 5.107538 5.778672 0.000000 5.286846 3.821022 2.251319 2.092652 4.482146 3.352771 2.494529 4.698624 3.948689 1.099100 5.807971 5.781444 1.810218 0.000000 6.094357 2.714738 3.553118 2.127656 4.058398 2.729382 3.232235 4.717710 4.424171 1.102242 5.108667 5.778963 1.787840 1.810078 0.000000 5.508524 3.555426 6.090614 4.382875 2.132405 3.216359 4.849679 2.801170 4.101763 5.604012 1.103623 2.679843 5.923590 6.431383 5.645959 0.000000 5.510235 3.553292 6.090631 4.381894 2.132481 3.215042 4.849683 2.802518 4.102699 5.602433 1.103634 2.682372 5.642826 6.429819 5.923247 1.805374 0.000000 6.248670 2.272029 6.034710 3.894452 2.093976 2.493023 4.810056 3.368698 4.509570 4.820999 1.099932 3.683484 4.851727 5.810041 4.852480 1.797474 1.797466 0.000000 1.3768122 0.5038825 0.3706406 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= 123 123 123 123 123 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 3160 NPrTT= 15990 LenC2= 3064 LenP2D= 11073. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 125 RedAO= T EigKep= 2.00D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 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= 123 123 123 123 123 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -505.283922383238 -504.903668384670 0.380253998568 -505.332470166601 -0.428801781931 -505.562226046894 -0.229755880292 -505.561748207824 0.000477839070 -505.560299354222 0.001448853602 -505.565386318582 -0.005086964360 -505.565465047624 -0.000078729042 -505.565468921539 -0.000003873915 -505.565468969630 -0.000000048091 -505.565469018133 -0.000000048503 -505.565469022284 -0.000000004151 -505.565469022550 -0.000000000266 -505.565469022590 -0.000000000039 -505.565469022594 -0.000000000005 -505.565469023 15 4.950748272563e+02 -2.367963554843e+03 7.713383932755e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=32079086. IVT= 67211 IEndB= 67211 NGot= 4160749568 MDV= 4129670608 LenX= 4129670608 LenY= 4129654542 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= 7875 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -9.79398504e-01 1.33155509e+00 5.04488460e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 0.024175660 0.008886745 0.000007692 -0.033478194 -0.013334712 -0.000097292 0.027822999 -0.040341426 -0.000457909 -0.002294637 0.005111548 0.002219996 -0.006394303 -0.008140650 0.000411829 0.028830223 0.003270474 0.000534645 -0.000782065 0.041652293 0.000198297 -0.015576099 0.028952395 0.000150973 -0.005346911 -0.033003630 0.000194727 -0.010054543 -0.008527827 -0.001402421 -0.001951587 0.008500093 -0.000258640 -0.000465916 0.005779767 -0.000014176 -0.004282381 -0.001833687 0.002835726 0.007196356 0.004462401 -0.000098594 -0.003338912 -0.005200547 -0.004125729 -0.001996638 0.005281871 -0.004561060 -0.001776836 0.005276114 0.004524589 -0.000286217 -0.006791224 -0.000062653 0.041652293 0.013523982 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -505.575503019924 -505.575559644544 -0.000056624620 -505.575553099932 0.000006544612 -505.575559849032 -0.000006749101 -505.575560201618 -0.000000352586 -505.575560204576 -0.000000002958 -505.575560205223 -0.000000000647 -505.575560205242 -0.000000000018 -505.575560205255 -0.000000000014 -505.575560205258 -0.000000000003 -505.575560205 10 4.944814476253e+02 -2.352817908336e+03 7.641448118557e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=32079086. IVT= 67211 IEndB= 67211 NGot= 4160749568 MDV= 4129670608 LenX= 4129670608 LenY= 4129654542 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= 7875 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 O O O O O O O O O O O O O O O O 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 -18.762503 -18.757730 -14.091304 -14.074799 -10.057157 -10.031699 -9.992299 -9.979688 -9.957951 -9.933576 -1.001822 -0.969272 -0.917502 -0.874050 -0.792335 -0.725024 -0.688640 -0.668605 -0.606908 -0.594326 -0.535220 -0.489218 -0.462777 -0.451993 -0.423613 -0.421277 -0.399805 -0.396051 -0.377718 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2.548363 2.204457 2.178005 1.094422 1.255640 1.619459 1.659704 1.642387 1.778734 1.469405 1.392815 1.142193 1.482700 1.108558 1.706445 1.205747 1.929588 1.821997 1.123839 1.703185 1.473988 1.622509 1.402129 1.120390 0.811555 2.334003 2.067696 2.451193 1.595777 1.813496 1.495545 2.227015 1.717061 0.615119 0.552475 0.666290 1.669904 1.401070 1.412640 1.333171 1.442484 1.847757 1.684041 0.974254 1.402272 0.937711 2.007142 1.405650 1.446841 1.371377 1.279507 1.907838 1.736536 1.598457 1.443505 1.314713 1.897146 1.989549 2.496537 2.305607 1.334970 2.212573 1.342458 1.752289 1.449731 1.698567 1.425453 1.405164 1.041389 3.294662 1.993595 3.551638 3.203662 2.036593 1.954673 2.218552 2.388116 1.997974 2.635700 2.665884 2.505555 2.558304 2.887091 2.938200 2.765546 2.897187 2.806507 2.699096 2.940260 2.795731 2.759746 2.541111 2.761479 2.539409 2.732729 2.839404 2.786671 2.822470 2.788399 3.929357 4.008753 5.179998 5.215678 3.432928 57.399081 57.398515 57.395229 57.395238 57.391736 57.384848 80.074055 80.073402 105.844725 105.842920 4.944814476253D+02 PT833.700S 2017-06-11T11:23:11.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br O O N N C C C C C C H H H H H H H 0.084190 -0.240180 -0.214826 -0.198111 -0.140738 0.239644 0.278581 -0.053725 -0.333272 -0.615216 -0.636400 0.267127 0.254894 0.275083 0.253578 0.245731 0.245119 0.288520 0.00000 -10.03170 -9.99230 -9.97969 -9.95795 -9.93358 -1.00182 -0.96927 -0.91750 -0.87405 -0.79234 -0.72502 -0.68864 -0.66860 -0.60691 -0.59433 -0.53522 -0.48922 -0.46278 -0.45199 -0.42361 -0.42128 -0.39981 -0.39605 -0.37772 -0.37451 -0.36822 -0.36383 -0.35294 -0.32501 -0.28099 -0.26645 -0.25251 -0.24634 -0.22735 -0.21694 -0.09406 -0.06147 -0.04935 0.03418 0.03676 0.04643 0.05331 0.05388 0.08115 0.08669 0.10060 0.10795 0.12219 0.13719 0.15114 0.16550 0.17089 0.18670 0.19010 0.19054 0.21040 0.22413 0.23980 0.25094 0.26676 0.27488 0.28987 0.29664 0.30673 0.31405 0.33367 0.33574 0.35088 0.36255 0.38351 0.39312 0.40791 0.43155 0.45214 0.45716 0.46164 0.48206 0.49357 0.50958 0.54961 0.57756 0.59185 0.62585 0.63448 0.70587 0.76899 0.77567 0.79092 0.80463 0.81162 0.84036 0.87523 0.88848 0.90533 0.93547 0.94847 1.00275 1.03562 1.06569 1.06966 1.07317 1.12829 1.17174 1.22767 1.24665 1.38470 1.40962 1.65481 1.70030 7.65841 22.27889 22.36833 22.52172 22.52583 22.55417 22.65577 31.43558 31.47125 41.53001 41.55274 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.76250 -18.75773 -14.09130 -14.07480 -10.05716 -10.03170 -9.99230 -9.97969 -9.95795 -9.93358 -1.00182 -0.96927 -0.91750 -0.87405 -0.79234 -0.72502 -0.68864 -0.66860 -0.60691 -0.59433 -0.53522 -0.48922 -0.46278 -0.45199 -0.42361 -0.42128 -0.39981 -0.39605 -0.37772 -0.37451 -0.36822 -0.36383 -0.35294 -0.32501 -0.28099 -0.26645 -0.25251 -0.24634 -0.22735 -0.21694 -0.09406 -0.06147 -0.04935 0.03418 0.03676 0.04643 0.05331 0.05388 0.08115 0.08669 0.10060 0.10795 0.12219 0.13719 0.15114 0.16550 0.17089 0.18670 0.19010 0.19054 0.21040 0.22413 0.23980 0.25094 0.26676 0.27488 0.28987 0.29664 0.30673 0.31405 0.33367 0.33574 0.35088 0.36255 0.38351 0.39312 0.40791 0.43155 0.45214 0.45716 0.46164 0.48206 0.49357 0.50958 0.54961 0.57756 0.59185 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0.03979 -0.45914 0.31703 -0.00223 -0.60875 0.01038 -0.73539 -2.33915 0.71302 1.05575 0.56206 0.07766 0.20235 -0.19192 0.08004 -0.31830 -0.06140 0.03298 -0.13056 0.06418 0.00919 -0.05420 0.02725 -0.02173 -0.00531 -0.00163 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.21483 0.79286 0.96566 1.31953 1.36697 0.20189 0.46670 0.54371 0.00907 0.02697 0.01985 1.13252 0.85918 0.97330 0.85957 1.05070 1.26714 1.06294 0.24694 0.41200 0.39863 1.13254 0.85913 0.97647 0.86363 1.15426 1.19042 1.02668 0.31751 0.33361 0.37687 1.15926 0.83097 0.82949 0.71241 0.95943 0.96967 1.13748 0.04521 0.14221 0.43575 1.15917 0.83110 0.82710 0.68878 0.97224 0.96623 1.15190 0.06121 0.08207 0.41824 1.17443 0.81445 0.79044 0.13054 0.86736 0.84031 0.80130 0.05328 0.11059 0.16149 1.17451 0.81406 0.79075 0.20089 0.82431 0.90765 0.76617 0.03890 0.02978 0.15697 1.17438 0.81414 0.76611 0.42969 0.84125 0.97048 0.78343 -0.04945 0.13577 0.19918 1.17436 0.81411 0.72933 0.71087 0.80893 0.88836 0.88141 -0.03502 0.03218 0.29458 1.17424 0.81436 0.73599 0.70537 0.98838 0.73731 0.96590 0.18418 0.07303 0.21719 1.17423 0.81437 0.73473 0.71696 0.85213 0.88186 0.96126 0.13947 0.14402 0.20002 0.50986 0.21998 0.50795 0.23868 0.50318 0.22315 0.50795 0.23867 0.50976 0.24568 0.50975 0.24561 0.50103 0.20950 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br O O N N C C C C C C H H H H H H H 0.071965 -0.262918 -0.231118 -0.221898 -0.158042 0.255814 0.296014 -0.064976 -0.299095 -0.595946 -0.619047 0.270161 0.253373 0.273671 0.253373 0.244558 0.244643 0.289469 0.00000 -9.94098643e-01 1.44777874e+00 -1.40911201e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5267 3.6799 -0.0358 4.4640 -86.8563 -63.2209 -73.1866 -1.2858 -0.1390 -0.0186 -12.4350 11.2004 1.2346 -1.2858 -0.1390 -0.0186 -71.3570 -31.5649 -2.5600 -45.4003 21.0209 -0.9490 -29.8486 -15.6798 -0.9639 0.3718 -1784.3662 -994.3395 -91.7016 -98.2908 -7.8024 -104.8122 0.3565 -7.8776 0.3774 -468.9974 -312.0794 -191.7795 0.6065 -2.7727 -39.8312 0 -505.5755602 4.416E-9 5.307E-5 -9.2451396,8.3272148,0.9179248,-0.955929,-0.1033323,-0.0138408 C01 [X(C6H7Br1N2O2)] -0.9940986 1.4477787 -0.0140911 @ -0.000040937 0.000022155 0.000001709 -0.000064437 -0.000042679 0.000004980 0.000045531 -0.000013471 0.000001227 0.000044874 0.000054942 -0.000007377 -0.000015068 -0.000137950 0.000011058 0.000143665 0.000121655 -0.000009158 -0.000181930 0.000053001 0.000009689 0.000109254 0.000046944 -0.000003861 -0.000022341 -0.000057832 -0.000004994 0.000003146 -0.000113393 0.000006954 -0.000072181 0.000068090 -0.000006753 -0.000020980 -0.000016389 0.000002986 0.000020414 0.000025583 -0.000010070 0.000001267 0.000012383 0.000000289 0.000017496 0.000027800 0.000004208 0.000011947 -0.000023098 0.000009160 0.000006614 -0.000024711 -0.000009076 0.000013664 -0.000003028 -0.000000970 211.98039999999992 AuxInfo=1/0/N:11,10,8,9,7,6,1,5,4,3,2/CRV:3.3,4.3,5.3,6.3,10.1,11.1/rA:18BrO1O1NNC3C3C3C3CCHHHHHHH/rB:;;;;s2s4s5;s3s4;s5;s1s7s8;s4;s5;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000081494 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H7BrN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 211.98039999999992 0 1 AuxInfo=1/0/N:11,10,8,9,7,6,1,5,4,3,2/CRV:3.3,4.3,5.3,6.3,10.1,11.1/rA:18BrO1O1NNC3C3C3C3CCHHHHHHH/rB:;;;;s2s4s5;s3s4;s5;s1s7s8;s4;s5;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18200.inp" -scrdir="/scratch/" chk=000081494-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 000081494 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 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 3 0 0 2 2 0 0 0 0 0 0 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 (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| 0.000165 0.000054 0.003024 0.001036 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.348686e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 588.6161100381 125 287 125 40 40 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.98039999999992 AuxInfo=1/0/N:11,10,8,9,7,6,1,5,4,3,2/CRV:3.3,4.3,5.3,6.3,10.1,11.1/rA:18BrO1O1NNC3C3C3C3CCHHHHHHH/rB:;;;;s2s4s5;s3s4;s5;s1s7s8;s4;s5;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.061762 0.000000 3.190459 4.700434 0.000000 4.227078 2.345040 2.355501 0.000000 4.199877 2.351237 4.135126 2.389989 0.000000 4.799666 1.262172 3.673612 1.409699 1.421785 0.000000 2.926940 3.693026 1.260157 1.442975 2.876099 2.548028 0.000000 2.884944 3.610336 3.653152 2.752919 1.387794 2.454491 2.478034 0.000000 1.933713 4.128170 2.431116 2.428477 2.415815 2.866025 1.468179 1.373070 0.000000 5.432433 2.745266 2.795418 1.482707 3.732893 2.448195 2.505508 4.235287 3.798901 0.000000 5.355030 2.804311 5.615080 3.749430 1.479978 2.490172 4.356038 2.484424 3.760872 4.938361 0.000000 3.023331 4.459410 4.578414 3.844114 2.110261 3.412323 3.482342 1.092815 2.159301 5.325746 2.625960 0.000000 6.095041 2.713179 3.554503 2.127535 4.057697 2.728415 3.232959 4.717472 4.424483 1.102237 5.107538 5.778672 0.000000 5.286846 3.821022 2.251319 2.092652 4.482146 3.352771 2.494529 4.698624 3.948689 1.099100 5.807971 5.781445 1.810218 0.000000 6.094357 2.714738 3.553118 2.127655 4.058398 2.729382 3.232235 4.717711 4.424171 1.102243 5.108667 5.778963 1.787841 1.810078 0.000000 5.508524 3.555425 6.090614 4.382874 2.132405 3.216359 4.849679 2.801170 4.101763 5.604012 1.103623 2.679843 5.923589 6.431383 5.645959 0.000000 5.510235 3.553292 6.090632 4.381895 2.132481 3.215042 4.849683 2.802518 4.102700 5.602433 1.103634 2.682373 5.642826 6.429820 5.923248 1.805375 0.000000 6.248669 2.272029 6.034709 3.894451 2.093975 2.493022 4.810056 3.368698 4.509570 4.820999 1.099933 3.683484 4.851726 5.810040 4.852479 1.797474 1.797466 0.000000 C6H7BrN2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.98039999999992 AuxInfo=1/0/N:11,10,8,9,7,6,1,5,4,3,2/CRV:3.3,4.3,5.3,6.3,10.1,11.1/rA:18BrO1O1NNC3C3C3C3CCHHHHHHH/rB:;;;;s2s4s5;s3s4;s5;s1s7s8;s4;s5;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; 1.3768122 0.5038825 0.3706407 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= 3160 NPrTT= 15990 LenC2= 3064 LenP2D= 11073. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 125 RedAO= T EigKep= 2.00D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 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= 123 123 123 123 123 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -505.293881036360 -504.475888018991 0.817993017370 -505.036237238961 -0.560349219970 -505.547920297575 -0.511683058614 -505.555296034257 -0.007375736682 -505.573565526082 -0.018269491826 -505.575299236086 -0.001733710004 -505.575546980926 -0.000247744840 -505.575569503745 -0.000022522819 -505.575575464866 -0.000005961120 -505.575575590756 -0.000000125891 -505.575575624239 -0.000000033482 -505.575575624791 -0.000000000553 -505.575575625064 -0.000000000272 -505.575575625072 -0.000000000009 -505.575575625 15 4.944813202562e+02 -2.352817832026e+03 7.641448261067e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=32079040. IVT= 67165 IEndB= 67165 NGot= 939524096 MDV= 908445182 LenX= 908445182 LenY= 908429116 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= 7875 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523787 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=32052164. 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= 7875 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 55 vectors produced by pass 0 Test12= 5.96D-15 1.75D-09 XBig12= 3.14D+02 1.02D+01. AX will form 55 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.96D-15 1.75D-09 XBig12= 1.32D+02 2.80D+00. 54 vectors produced by pass 2 Test12= 5.96D-15 1.75D-09 XBig12= 7.30D-01 2.56D-01. 54 vectors produced by pass 3 Test12= 5.96D-15 1.75D-09 XBig12= 9.09D-04 3.80D-03. 42 vectors produced by pass 4 Test12= 5.96D-15 1.75D-09 XBig12= 1.98D-07 5.06D-05. 9 vectors produced by pass 5 Test12= 5.96D-15 1.75D-09 XBig12= 2.28D-11 9.51D-07. 2 vectors produced by pass 6 Test12= 5.96D-15 1.75D-09 XBig12= 2.35D-15 7.62D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 270 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 143.770 -8.998 109.448 0.004 -0.007 47.532 285.850 -52.739 218.523 0.004 -0.017 71.051 (Enter /mnt/data/applications/G09/g09/l716.exe) PT562.100S 2017-06-11T11:26:51.000+02:00 -18.76250 -18.75773 -14.09130 -14.07480 -10.05715 -10.03170 -9.99230 -9.97970 -9.95795 -9.93357 -1.00182 -0.96927 -0.91750 -0.87405 -0.79234 -0.72503 -0.68864 -0.66861 -0.60691 -0.59433 -0.53522 -0.48922 -0.46278 -0.45199 -0.42361 -0.42128 -0.39981 -0.39605 -0.37772 -0.37451 -0.36822 -0.36382 -0.35294 -0.32501 -0.28099 -0.26645 -0.25251 -0.24634 -0.22735 -0.21694 -0.09406 -0.06147 -0.04935 0.03423 0.03678 0.04651 0.05343 0.05389 0.08116 0.08671 0.10061 0.10796 0.12220 0.13720 0.15116 0.16551 0.17099 0.18672 0.19012 0.19057 0.21040 0.22418 0.23980 0.25099 0.26679 0.27489 0.28992 0.29667 0.30678 0.31404 0.33368 0.33573 0.35089 0.36245 0.38349 0.39304 0.40793 0.43160 0.45211 0.45723 0.46164 0.48206 0.49356 0.50958 0.54962 0.57749 0.59186 0.62585 0.63442 0.70587 0.76897 0.77573 0.79096 0.80464 0.81157 0.84035 0.87524 0.88846 0.90535 0.93550 0.94847 1.00275 1.03563 1.06569 1.06968 1.07314 1.12833 1.17174 1.22765 1.24667 1.38474 1.40966 1.65483 1.70029 7.65841 22.27889 22.36833 22.52172 22.52583 22.55418 22.65576 31.43558 31.47125 41.53001 41.55274 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br O O N N C C C C C C H H H H H H H 0.072000 -0.262894 -0.231138 -0.222131 -0.158080 0.255862 0.296143 -0.064948 -0.299143 -0.595831 -0.619036 0.270176 0.253355 0.273634 0.253352 0.244559 0.244644 0.289475 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Br O O N N C C C C C C 0.072000 -0.262894 -0.231138 -0.222131 -0.158080 0.255862 0.296143 0.205228 -0.299143 0.184511 0.159642 0.00000 4.66121862e-01 -1.69341648e+00 2.92390257e-04 1.43770491e+02 -8.99752867e+00 1.09447913e+02 3.83454989e-03 -7.34141838e-03 4.75317750e+01 -4.3792 -2.1002 -0.0008 -0.0006 -0.0005 8.2011 70.2670 85.3343 93.4494 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 70.2599 85.3335 93.4434 116.4983 146.3720 160.9132 252.0231 262.9982 305.7783 316.4733 367.3119 393.5984 431.5232 466.6580 510.2049 642.0834 708.2560 724.6601 733.7344 805.2300 893.3090 936.3988 998.6769 1045.7725 1126.9534 1127.9365 1129.7645 1216.7120 1234.8871 1293.0550 1335.1674 1371.2356 1427.7759 1430.1390 1473.2142 1475.0731 1478.9256 1493.1047 1585.8246 1632.6151 1638.3753 2999.8328 3014.2209 3091.1583 3106.6728 3131.4176 3144.5737 3175.4866 4.7038 1.1147 1.1134 4.4404 3.5608 8.3985 8.6698 4.4573 7.9774 3.3255 3.9860 8.4974 3.6005 8.1506 6.1391 4.9372 11.6040 8.9430 10.4252 6.8678 1.3613 4.2006 2.7366 2.9525 1.9167 1.2946 1.3070 5.0490 2.6643 6.5653 1.6244 3.3574 1.2934 1.2447 1.0624 1.0430 1.1107 1.0430 8.2810 8.4187 8.9703 1.0343 1.0330 1.1036 1.1023 1.0994 1.1023 1.0946 0.0137 0.0048 0.0057 0.0355 0.0449 0.1281 0.3244 0.1816 0.4395 0.1962 0.3168 0.7756 0.3950 1.0458 0.9415 1.1993 3.4296 2.7670 3.3068 2.6237 0.6400 2.1701 1.6081 1.9024 1.4342 0.9704 0.9829 4.4038 2.3938 6.4676 1.7062 3.7194 1.5535 1.4999 1.3586 1.3371 1.4313 1.3699 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