Gaussian 09 GINC-KIMIK2066 CBGUSER 000095063 EM64L-G09RevD.01 21-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 287.8923999999999 0 1 AuxInfo=1/0/N:8,9,12,11,7,10,5,6,2,1,3,4/CRV:1.3,2.3,5.3,6.3,7.3,8.3/rA:18BrBrOOC3C3C3C3C3C3CCHHHHHH/rB:;;;s3;s4s5;;s5s7;s6;s1s7s9;s3s4;s2s7;s8;s9;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29385.inp" -scrdir="/scratch/" chk=000095063.chk nprocshared=4 mem=3GB #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 000095063 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 79 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 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 R19 1 2 3 3 4 4 5 5 6 7 7 7 8 9 9 11 11 12 12 10 12 5 11 6 11 6 8 9 8 10 12 13 10 14 15 16 17 18 1.8982 1.9439 1.3608 1.4422 1.3608 1.4423 1.3761 1.3798 1.3798 1.397 1.406 1.4958 1.0849 1.397 1.085 1.0961 1.0959 1.0919 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 3 3 6 4 4 5 8 8 10 5 5 7 6 6 10 1 1 7 3 3 3 4 4 15 2 2 2 7 7 17 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 11 6 8 8 5 9 9 10 12 12 7 13 13 10 14 14 7 9 9 4 15 16 15 16 16 7 17 18 17 18 18 101.0271 101.0069 112.3083 125.9351 121.7567 112.3357 125.9224 121.7418 120.6 117.8393 121.5607 117.6451 120.6048 121.75 117.6544 120.4842 121.8614 121.2378 118.1602 120.602 113.3219 108.6756 108.6756 108.6717 108.6759 108.7321 109.4265 108.4194 105.9875 114.669 111.2896 106.6448 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 5 5 5 11 11 6 6 6 3 3 8 8 3 3 6 6 4 4 5 5 10 10 12 12 8 8 12 12 8 8 8 10 10 10 6 6 14 14 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 5 5 11 11 11 6 6 11 11 11 6 6 6 6 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 12 12 10 10 10 10 6 8 4 15 16 5 9 3 15 16 4 9 4 9 7 13 7 13 10 14 10 14 5 13 5 13 1 9 1 9 2 17 18 2 17 18 1 7 1 7 0.0296 179.9962 -0.0636 120.849 -120.9815 -0.0506 -179.9852 0.0714 -120.8434 120.9891 0.0145 179.9522 -179.9537 -0.016 -179.9374 -0.0495 0.0262 179.9142 179.9293 -0.0512 0.0005 -179.98 -0.0218 -179.9084 179.9169 0.0303 -179.997 0.0073 0.0666 -179.9291 -90.0072 147.9417 26.7927 89.9309 -32.1202 -153.2693 -179.9922 0.0037 -0.012 179.9838 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 101 108 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= 3403 NPrTT= 16893 LenC2= 3305 LenP2D= 11888. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 134 RedAO= T EigKep= 3.89D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00642 0.01070 0.01569 0.02055 0.02094 0.02183 0.02227 0.02246 0.02250 0.02333 0.02344 0.05274 0.07340 0.07553 0.09395 0.11508 0.11880 0.12715 0.15638 0.16002 0.16029 0.16210 0.17796 0.21573 0.22985 0.23509 0.24824 0.25000 0.25024 0.25110 0.30275 0.32637 0.34112 0.34182 0.34371 0.34848 0.35376 0.35738 0.36856 0.37996 0.40995 0.43004 0.44955 0.47624 0.48387 0.49376 0.51769 0.55870 RFO step: Lambda=-4.80205185D-07. 1 2 3 0.00219821 0.00000433 0.00000000 0.00000400 0.00000188 0.00000188 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.70882 3.91608 2.67225 2.81312 2.66377 2.82067 2.66873 2.62720 2.63728 2.70880 2.68731 2.81950 2.06592 2.68181 2.06197 2.08378 2.08420 2.07413 2.07553 1.84370 1.84252 1.92799 2.23122 2.12396 1.93261 2.22245 2.12812 2.06763 2.06689 2.14863 2.06744 2.11917 2.09644 2.03103 2.12470 2.12746 2.10502 2.02995 2.14818 1.87782 1.90400 1.90407 1.89905 1.89947 1.97692 1.95285 1.79640 1.79328 1.98858 1.97080 1.94453 -0.00956 3.13768 0.01494 2.07234 -2.04299 0.00922 -3.13523 -0.01482 -2.07542 2.04608 0.00021 -3.13871 3.13656 -0.00236 3.13851 -0.01996 0.00313 3.12785 -3.13838 0.00312 0.00007 3.14157 -0.00170 -3.12664 -3.13534 0.02290 3.13226 -0.00055 -0.01768 3.13270 -1.55610 2.69833 0.45704 1.59384 -0.43492 -2.67621 -3.13181 0.00135 0.00987 -3.14015 -0.00003 0.00007 -0.00002 -0.00019 -0.00011 -0.00002 0.00008 0.00008 0.00005 -0.00009 0.00019 0.00005 0.00001 0.00001 0.00003 0.00002 0.00007 0.00001 0.00002 0.00008 0.00006 -0.00007 0.00006 0.00001 -0.00003 0.00006 -0.00003 0.00005 -0.00001 -0.00005 -0.00001 -0.00001 0.00002 0.00005 -0.00005 0.00000 0.00005 0.00003 -0.00007 -0.00004 0.00003 0.00004 0.00001 0.00001 -0.00005 0.00000 0.00002 0.00002 -0.00002 0.00000 -0.00002 -0.00003 -0.00002 0.00005 0.00005 0.00003 0.00003 0.00002 -0.00005 -0.00006 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00066 0.00088 -0.00041 -0.00052 -0.00067 -0.00016 -0.00032 0.00005 0.00005 -0.00015 0.00018 -0.00025 -0.00003 -0.00008 0.00005 0.00005 0.00012 -0.00002 0.00007 0.00006 0.00000 -0.00005 -0.00005 0.00010 0.00006 0.00009 -0.00014 0.00021 -0.00004 -0.00018 -0.00008 -0.00004 0.00013 0.00032 -0.00028 -0.00003 0.00013 0.00028 -0.00040 -0.00009 0.00029 0.00030 0.00014 0.00012 -0.00074 -0.00062 -0.00018 -0.00042 0.00063 0.00071 -0.00036 -0.00095 -0.00070 0.00150 0.00178 0.00124 0.00095 0.00080 -0.00150 -0.00188 -0.00113 -0.00001 0.00014 -0.00023 -0.00009 -0.00018 0.00003 0.00009 0.00030 0.00017 0.00013 0.00000 -0.00004 -0.00002 -0.00022 -0.00014 -0.00035 0.00004 -0.00007 0.00017 0.00006 0.00159 0.00183 0.00111 0.00146 0.00170 0.00097 -0.00002 0.00008 0.00002 0.00012 0.00007 0.00083 0.00011 -0.00036 -0.00007 0.00007 0.00030 0.00001 0.00003 -0.00012 0.00030 -0.00005 0.00001 -0.00002 0.00002 -0.00005 0.00013 -0.00006 -0.00007 0.00018 0.00005 -0.00021 0.00018 0.00002 -0.00004 0.00013 -0.00009 0.00007 -0.00001 -0.00006 0.00000 -0.00001 0.00001 0.00009 -0.00013 0.00004 0.00017 -0.00008 -0.00010 -0.00004 0.00011 0.00018 -0.00010 -0.00008 -0.00007 0.00020 -0.00005 0.00003 -0.00018 -0.00011 0.00013 -0.00228 -0.00175 0.00354 0.00346 0.00356 0.00217 0.00164 -0.00350 -0.00355 -0.00336 0.00007 0.00056 -0.00042 0.00007 -0.00036 -0.00067 0.00022 -0.00009 0.00045 0.00057 -0.00013 -0.00001 -0.00045 -0.00014 -0.00041 -0.00010 -0.00036 0.00041 -0.00040 0.00037 0.00039 0.00043 0.00050 0.00043 0.00046 0.00053 0.00062 -0.00012 0.00050 -0.00024 -0.00059 0.00171 -0.00030 -0.00088 -0.00074 -0.00008 -0.00001 0.00006 0.00009 -0.00026 0.00048 -0.00030 -0.00003 -0.00009 0.00007 0.00000 0.00025 -0.00008 -0.00001 0.00023 0.00005 -0.00026 0.00013 0.00013 0.00001 0.00021 -0.00023 0.00029 -0.00005 -0.00024 -0.00009 -0.00005 0.00013 0.00040 -0.00041 0.00001 0.00030 0.00020 -0.00050 -0.00014 0.00040 0.00048 0.00004 0.00004 -0.00081 -0.00042 -0.00023 -0.00039 0.00046 0.00061 -0.00022 -0.00322 -0.00245 0.00504 0.00523 0.00480 0.00312 0.00243 -0.00501 -0.00543 -0.00449 0.00006 0.00070 -0.00065 -0.00001 -0.00053 -0.00064 0.00032 0.00021 0.00063 0.00071 -0.00013 -0.00005 -0.00046 -0.00036 -0.00056 -0.00045 -0.00033 0.00034 -0.00023 0.00044 0.00199 0.00226 0.00161 0.00189 0.00216 0.00151 0.00060 -0.00004 0.00052 -0.00012 3.70823 3.91779 2.67196 2.81224 2.66303 2.82059 2.66872 2.62726 2.63737 2.70854 2.68779 2.81920 2.06589 2.68172 2.06204 2.08378 2.08445 2.07405 2.07552 1.84393 1.84257 1.92773 2.23135 2.12409 1.93263 2.22266 2.12789 2.06792 2.06684 2.14840 2.06736 2.11913 2.09658 2.03143 2.12428 2.12747 2.10531 2.03015 2.14768 1.87769 1.90440 1.90455 1.89910 1.89951 1.97611 1.95243 1.79617 1.79288 1.98904 1.97141 1.94431 -0.01279 3.13522 0.01998 2.07758 -2.03819 0.01233 -3.13279 -0.01983 -2.08085 2.04160 0.00027 -3.13801 3.13591 -0.00238 3.13798 -0.02060 0.00345 3.12806 -3.13776 0.00383 -0.00006 3.14153 -0.00216 -3.12700 -3.13590 0.02245 3.13194 -0.00021 -0.01790 3.13314 -1.55411 2.70059 0.45865 1.59572 -0.43276 -2.67470 -3.13121 0.00131 0.01039 -3.14027 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000194 0.000046 0.008147 0.002199 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.131370e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 3 4 4 5 5 6 7 7 7 8 9 9 11 11 12 12 10 12 5 11 6 11 6 8 9 8 10 12 13 10 14 15 16 17 18 1.9626 2.0723 1.4141 1.4886 1.4096 1.4926 1.4122 1.3903 1.3956 1.4334 1.4221 1.492 1.0932 1.4192 1.0911 1.1027 1.1029 1.0976 1.0983 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 5 6 3 3 6 4 4 5 8 8 10 5 5 7 6 6 10 1 1 7 3 3 3 4 4 15 2 2 2 7 7 17 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 11 6 8 8 5 9 9 10 12 12 7 13 13 10 14 14 7 9 9 4 15 16 15 16 16 7 17 18 17 18 18 105.6362 105.5686 110.4656 127.8394 121.6942 110.7306 127.337 121.9322 118.4664 118.4243 123.1076 118.4558 121.4198 120.1174 116.3693 121.7362 121.8945 120.6087 116.3077 123.0818 107.5913 109.0912 109.0951 108.8078 108.8316 113.2694 111.8902 102.9259 102.7472 113.9372 112.9185 111.4134 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 11 5 5 5 11 11 6 6 6 3 3 8 8 3 3 6 6 4 4 5 5 10 10 12 12 8 8 12 12 8 8 8 10 10 10 6 6 14 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 5 5 11 11 11 6 6 11 11 11 6 6 6 6 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 12 12 10 10 10 6 8 4 15 16 5 9 3 15 16 4 9 4 9 7 13 7 13 10 14 10 14 5 13 5 13 1 9 1 9 2 17 18 2 17 18 1 7 1 -0.548 179.7756 0.8561 118.7366 -117.0549 0.528 -179.6353 -0.8492 -118.9129 117.232 0.012 -179.835 179.7117 -0.1354 179.8233 -1.1437 0.1796 179.2126 -179.8161 0.1789 0.0039 179.9989 -0.0972 -179.1433 -179.6417 1.3122 179.4654 -0.0313 -1.0128 179.4906 -89.1578 154.6029 26.1865 91.3202 -24.9191 -153.3355 -179.4393 0.0774 0.5657 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287.8923999999999 AuxInfo=1/0/N:8,9,12,11,7,10,5,6,2,1,3,4/CRV:1.3,2.3,5.3,6.3,7.3,8.3/rA:18BrBrOOC3C3C3C3C3C3CCHHHHHH/rB:;;;s3;s4s5;;s5s7;s6;s1s7s9;s3s4;s2s7;s8;s9;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.965805 0.000000 6.000528 5.791970 0.000000 5.279615 6.506175 2.409844 0.000000 4.651038 4.721876 1.360797 2.273548 0.000000 4.121743 5.226177 2.273144 1.360845 1.376134 0.000000 2.889301 2.819620 3.669109 4.105071 2.375788 2.753140 0.000000 4.195540 3.563380 2.441238 3.574439 1.379843 2.407590 1.396992 0.000000 2.838610 4.796393 3.573962 2.441082 2.407356 1.379774 2.434749 2.828252 0.000000 1.898220 3.615901 4.104795 3.669095 2.752953 2.375828 1.405968 2.434744 1.396970 0.000000 6.281074 6.765353 1.442225 1.442319 2.163923 2.163718 4.482797 3.521409 3.521133 4.482669 0.000000 3.192355 1.943868 4.917294 5.598400 3.736507 4.248739 1.495815 2.478053 3.813869 2.532925 5.892366 0.000000 5.062733 3.621523 2.735975 4.419342 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-0.05415 -0.11855 -0.18769 -0.02303 -0.33053 0.31500 -0.24305 -0.12831 -0.02942 0.06037 0.04499 -0.26510 -0.15718 -0.53115 -0.75438 -1.38424 -0.18577 -0.14346 -0.91396 -0.81817 -0.50711 -0.32161 0.09905 -0.35226 1.44491 -0.68485 -0.50053 -0.60673 0.59055 0.31576 -0.23741 -0.55617 0.07671 0.50391 -0.07213 -0.02203 -0.55060 0.51039 0.17359 -0.04788 -0.29575 0.08284 0.17623 -0.51451 -0.54407 -0.27727 0.76140 -0.21254 0.14853 -0.00648 0.11962 -0.67553 -0.18997 0.13256 -0.34436 0.18800 0.02047 -0.08520 0.10376 -0.28179 0.42053 0.21219 0.91235 -1.21302 -0.10239 0.65195 -0.68803 -0.81537 -0.68640 1.52234 -1.06211 -1.60201 -0.36401 1.06298 0.12703 0.01398 0.07981 0.17314 -0.08860 -0.71378 -0.06661 -0.00530 0.00021 0.00184 -0.16274 0.06828 -0.02818 0.01343 0.01119 -0.01074 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.21282 0.79824 1.12201 1.19212 1.35939 0.30573 0.36582 0.54183 0.01347 0.01961 0.01895 1.21313 0.77029 1.29888 1.33185 1.03129 0.48809 0.51102 0.24714 0.02939 0.02559 0.02187 1.13234 0.85926 0.95482 0.89249 0.98894 1.12888 1.32691 0.15544 0.32677 0.44601 1.13234 0.85926 0.95515 0.89248 1.01764 1.09717 1.32908 0.19335 0.28171 0.44980 1.17425 0.81389 0.77646 0.24629 0.86309 0.89075 0.87268 -0.05364 0.03458 0.19206 1.17425 0.81390 0.77670 0.25025 0.81120 0.94873 0.86568 -0.04407 0.03155 0.19162 1.17431 0.81400 0.75293 0.32525 0.90177 0.89952 0.81747 -0.17878 -0.38668 0.18699 1.17426 0.81404 0.74617 0.54365 0.90464 0.94924 0.81084 0.07895 0.21249 0.23750 1.17425 0.81406 0.74767 0.51194 0.89729 0.95348 0.81557 -0.03377 0.18714 0.21581 1.17439 0.81394 0.73565 0.73385 0.84680 0.87898 0.85005 0.05645 0.04846 0.28126 1.17445 0.81398 0.77330 0.60280 0.85782 0.67114 1.03054 0.05849 0.05982 0.21741 1.17430 0.81409 0.71480 0.92818 0.89470 0.95987 0.80015 0.15972 0.33654 0.15041 0.51357 0.21338 0.51131 0.21184 0.51918 0.23913 0.51907 0.23780 0.51019 0.17965 0.51402 0.18791 2.8831 -0.3343 1.5171 3.2750 -85.5724 -89.3751 -87.9354 -1.7705 -5.7686 -2.3044 2.0552 -1.7475 -0.3078 -1.7705 -5.7686 -2.3044 228.8683 -8.9875 22.1261 50.1143 -2.5635 21.9601 57.1676 -10.0758 11.2977 8.2115 -2899.3339 -1089.9638 -247.5031 -90.2172 -133.0493 0.8671 -61.7707 -77.9961 -38.8866 -723.2169 -513.8888 -229.0800 -14.4218 -36.0617 11.6886 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287.8923999999999 AuxInfo=1/0/N:8,9,12,11,7,10,5,6,2,1,3,4/CRV:1.3,2.3,5.3,6.3,7.3,8.3/rA:18BrBrOOC3C3C3C3C3C3CCHHHHHH/rB:;;;s3;s4s5;;s5s7;s6;s1s7s9;s3s4;s2s7;s8;s9;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.155939 0.000000 6.131428 6.029189 0.000000 5.401087 6.759133 2.405638 0.000000 4.735974 4.904883 1.414096 2.321787 0.000000 4.185635 5.438325 2.321761 1.409606 1.412232 0.000000 2.952341 2.970864 3.781287 4.211796 2.426244 2.815841 0.000000 4.282144 3.728254 2.518831 3.637912 1.390256 2.447501 1.433438 0.000000 2.886989 5.015696 3.645726 2.514143 2.454983 1.395589 2.497878 2.880803 0.000000 1.962623 3.804200 4.173780 3.744606 2.773825 2.391865 1.422061 2.453614 1.419155 0.000000 6.494679 7.090981 1.488641 1.492633 2.313109 2.311784 4.684660 3.677982 3.680669 4.646333 0.000000 3.266124 2.072299 5.029459 5.700409 3.781178 4.307611 1.492015 2.513342 3.875310 2.562461 6.087452 0.000000 5.148041 3.734780 2.833685 4.492121 2.170858 3.443492 2.196033 1.093238 3.973970 3.449026 4.222911 2.717141 0.000000 2.984120 5.812597 4.498325 2.831043 3.449847 2.177219 3.488412 3.971945 1.091148 2.200213 4.226075 4.761219 5.065105 0.000000 7.150609 7.941513 2.122679 2.122533 3.046242 3.043203 5.373032 4.349644 4.349811 5.334797 1.102691 6.747944 4.821978 4.818613 0.000000 7.128488 7.468947 2.122893 2.123003 3.034340 3.031527 5.356702 4.336270 4.335583 5.318045 1.102912 6.733705 4.804909 4.805914 1.842077 0.000000 2.788405 2.552780 5.894695 6.271934 4.577823 4.867148 2.181666 3.426806 4.163180 2.761183 6.834987 1.097583 3.742945 4.879643 7.447191 7.537358 0.000000 4.293442 2.550520 5.095356 6.159805 4.031849 4.829064 2.169958 2.663528 4.639186 3.444852 6.318367 1.098321 2.449267 5.598237 6.887400 6.994362 1.814177 0.000000 0.6119834 0.3135725 0.2176683 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= 132 132 132 132 132 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 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= 3403 NPrTT= 16893 LenC2= 3298 LenP2D= 11779. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 134 RedAO= T EigKep= 4.65D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -484.878574460491 -484.904733023113 -0.026158562622 -484.998908119419 -0.094175096307 -485.001117173733 -0.002209054314 -485.019336025604 -0.018218851871 -485.019566722648 -0.000230697044 -485.019596907074 -0.000030184427 -485.019602114427 -0.000005207352 -485.019602383460 -0.000000269033 -485.019602524224 -0.000000140764 -485.019602527249 -0.000000003025 -485.019602528096 -0.000000000847 -485.019602528143 -0.000000000047 -485.019602528139 0.000000000004 -485.019602528 14 4.661065063134e+02 -2.373377882577e+03 7.963204746709e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214717. IVT= 74062 IEndB= 74062 NGot= 402653184 MDV= 361668588 LenX= 361668588 LenY= 361650191 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.13429319e+00 -1.31529009e-01 5.96863865e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.016479925 0.014939740 -0.000602327 -0.018214389 -0.009123093 -0.025990422 0.014623363 -0.013727326 0.000651936 0.016135584 0.009888171 -0.003454869 -0.040551732 -0.018089337 0.007211015 -0.034917809 0.025788977 -0.000253432 -0.025302215 0.000712582 0.008400936 0.007681179 -0.006878126 0.001503051 0.001149245 0.015407509 -0.002896385 0.007680572 -0.007675374 0.001281216 0.074985985 -0.012168854 -0.007063100 0.011310429 -0.000715439 0.023886583 -0.002087241 -0.005115475 0.000646337 0.000519391 0.004970899 -0.000835294 0.003136763 0.000806188 0.006114894 0.001608740 -0.001296955 -0.006652233 -0.002972688 0.006589703 -0.002390777 0.001694749 -0.004313792 0.000442870 0.074985985 0.016219286 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -485.041738831125 -485.041765801148 -0.000026970023 -485.041765357201 0.000000443947 -485.041766232185 -0.000000874983 -485.041766280171 -0.000000047986 -485.041766299623 -0.000000019452 -485.041766300476 -0.000000000854 -485.041766300577 -0.000000000100 -485.041766300579 -0.000000000003 -485.041766300577 0.000000000002 -485.041766301 10 4.651167228752e+02 -2.341846111006e+03 7.812132782197e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214717. IVT= 74062 IEndB= 74062 NGot= 402653184 MDV= 361668588 LenX= 361668588 LenY= 361650191 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= 9045 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 O O O O O O O O O O O O O O O O O O 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 -18.834189 -18.831112 -10.036718 -9.997228 -9.992834 -9.981956 -9.962101 -9.952060 -9.942488 -9.939917 -1.050971 -0.968203 -0.826459 -0.767976 -0.754857 -0.712622 -0.700876 -0.654965 -0.614090 -0.589060 -0.566695 -0.494024 -0.482931 -0.480721 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0.28994 -0.65738 0.26793 0.13929 -0.28224 -0.32165 0.02810 -0.06264 -0.28767 -0.19598 0.26660 0.07536 0.98417 -0.97964 -0.21297 0.84166 -0.64324 0.81066 -0.56068 1.21143 -1.96110 -0.73639 0.43630 1.06511 0.23228 0.02788 0.11281 0.09361 -0.05298 -0.69229 -0.06879 -0.00555 -0.00554 0.00437 -0.13771 0.05908 -0.03099 0.01609 0.00628 -0.01424 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.21488 0.79083 1.12010 1.17950 1.35840 0.32269 0.37586 0.55051 0.01274 0.01772 0.01896 1.21565 0.76892 1.27088 1.31703 1.05314 0.49667 0.52239 0.30743 0.03039 0.02907 0.02178 1.13241 0.85925 0.95459 0.90928 0.95446 1.13017 1.32094 0.17921 0.35828 0.46136 1.13242 0.85924 0.95544 0.90858 0.98708 1.09742 1.31973 0.21441 0.31564 0.46485 1.17437 0.81396 0.77278 0.30293 0.83745 0.87401 0.85809 -0.05318 0.01948 0.19905 1.17438 0.81395 0.77466 0.31410 0.78567 0.93374 0.84336 -0.03514 -0.00145 0.19841 1.17435 0.81405 0.75331 0.35629 0.89464 0.88599 0.81588 -0.17145 -0.37277 0.18794 1.17431 0.81407 0.74681 0.56278 0.88984 0.94335 0.80162 0.07744 0.19583 0.24132 1.17430 0.81410 0.74856 0.52685 0.88026 0.95066 0.81264 -0.01973 0.17505 0.22194 1.17451 0.81393 0.73943 0.74061 0.82445 0.86142 0.83526 0.08174 0.03966 0.27152 1.17463 0.81398 0.77903 0.62305 0.83313 0.63792 1.01807 0.05948 0.05411 0.20781 1.17442 0.81410 0.72203 0.90742 0.88563 0.95270 0.76111 0.15208 0.31267 0.18362 0.50904 0.22305 0.50685 0.21431 0.51379 0.24133 0.51363 0.24047 0.50659 0.19158 0.51105 0.19761 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br Br O O C C C C C C C C H H H H H H 0.037828 -0.033343 -0.259955 -0.254828 0.201067 0.198308 0.661768 -0.447374 -0.284635 -0.382535 -0.201218 -0.865784 0.267917 0.278836 0.244876 0.245902 0.301829 0.291341 0.00000 1.41034395e+00 -4.08818098e-02 6.53973108e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5847 -0.1039 1.6622 3.9527 -85.6700 -90.0169 -88.7173 -2.8282 -6.7477 -2.6776 2.4647 -1.8822 -0.5826 -2.8282 -6.7477 -2.6776 257.7082 -4.7809 22.1387 53.5190 0.3963 23.0461 61.7525 -9.3801 11.8207 9.6519 -3081.5966 -1155.5653 -258.3519 -131.1604 -150.7917 -20.3674 -71.6614 -88.4272 -47.4611 -778.7007 -550.1094 -242.3030 -17.8203 -40.3893 5.6677 0 -485.0417663 4.413E-9 1.013E-4 1.8324702,-1.3993411,-0.4331291,-2.1027161,-5.0167686,-1.9907005 C01 [X(C8H6Br2O2)] 1.4103439 -0.0408818 0.6539731 @ 0.000024046 -0.000018561 -0.000012700 -0.000027166 -0.000023252 -0.000064670 0.000122387 0.000266794 0.000061180 -0.000099994 -0.000097919 0.000139458 0.000013034 -0.000155869 -0.000040131 0.000212471 0.000167845 -0.000110827 0.000193134 -0.000214688 0.000020898 -0.000182498 0.000028365 0.000017090 -0.000086449 -0.000096533 0.000014326 -0.000100269 0.000272571 0.000003613 -0.000218717 -0.000141129 0.000024355 -0.000032178 -0.000015593 -0.000022527 0.000014985 -0.000008827 0.000003143 0.000027189 0.000024423 -0.000014266 0.000076131 -0.000000409 -0.000033997 0.000056014 -0.000000606 -0.000054554 0.000010131 0.000003782 0.000026210 -0.000002253 0.000009606 0.000043397 287.8923999999999 AuxInfo=1/0/N:8,9,12,11,7,10,5,6,2,1,3,4/CRV:1.3,2.3,5.3,6.3,7.3,8.3/rA:18BrBrOOC3C3C3C3C3C3CCHHHHHH/rB:;;;s3;s4s5;;s5s7;s6;s1s7s9;s3s4;s2s7;s8;s9;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000095063 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H6Br2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 287.8923999999999 0 1 AuxInfo=1/0/N:8,9,12,11,7,10,5,6,2,1,3,4/CRV:1.3,2.3,5.3,6.3,7.3,8.3/rA:18BrBrOOC3C3C3C3C3C3CCHHHHHH/rB:;;;s3;s4s5;;s5s7;s6;s1s7s9;s3s4;s2s7;s8;s9;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29797.inp" -scrdir="/scratch/" chk=000095063-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000095063 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 79 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 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| 0.000242 0.000098 0.134850 0.039024 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.365503e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 610.4743721113 134 302 134 42 42 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 0 287.8923999999999 AuxInfo=1/0/N:8,9,12,11,7,10,5,6,2,1,3,4/CRV:1.3,2.3,5.3,6.3,7.3,8.3/rA:18BrBrOOC3C3C3C3C3C3CCHHHHHH/rB:;;;s3;s4s5;;s5s7;s6;s1s7s9;s3s4;s2s7;s8;s9;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.155939 0.000000 6.131427 6.029190 0.000000 5.401087 6.759133 2.405637 0.000000 4.735973 4.904883 1.414096 2.321787 0.000000 4.185634 5.438325 2.321761 1.409606 1.412233 0.000000 2.952340 2.970865 3.781288 4.211795 2.426244 2.815841 0.000000 4.282143 3.728254 2.518832 3.637912 1.390256 2.447501 1.433437 0.000000 2.886989 5.015697 3.645726 2.514143 2.454983 1.395589 2.497877 2.880803 0.000000 1.962623 3.804201 4.173781 3.744606 2.773825 2.391865 1.422062 2.453614 1.419155 0.000000 6.494678 7.090981 1.488640 1.492633 2.313109 2.311784 4.684660 3.677982 3.680669 4.646332 0.000000 3.266123 2.072300 5.029459 5.700409 3.781178 4.307610 1.492015 2.513342 3.875309 2.562461 6.087451 0.000000 5.148040 3.734780 2.833685 4.492121 2.170858 3.443492 2.196033 1.093238 3.973970 3.449027 4.222911 2.717141 0.000000 2.984120 5.812598 4.498324 2.831043 3.449847 2.177218 3.488412 3.971945 1.091148 2.200212 4.226075 4.761219 5.065105 0.000000 7.150608 7.941514 2.122679 2.122533 3.046242 3.043203 5.373032 4.349644 4.349811 5.334797 1.102691 6.747944 4.821979 4.818613 0.000000 7.128488 7.468948 2.122893 2.123003 3.034340 3.031528 5.356702 4.336271 4.335583 5.318045 1.102912 6.733705 4.804909 4.805914 1.842077 0.000000 2.788404 2.552780 5.894694 6.271934 4.577823 4.867147 2.181666 3.426805 4.163179 2.761183 6.834986 1.097582 3.742945 4.879643 7.447191 7.537358 0.000000 4.293441 2.550520 5.095357 6.159805 4.031848 4.829064 2.169958 2.663528 4.639186 3.444852 6.318366 1.098321 2.449267 5.598237 6.887400 6.994363 1.814177 0.000000 C8H6Br2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287.8923999999999 AuxInfo=1/0/N:8,9,12,11,7,10,5,6,2,1,3,4/CRV:1.3,2.3,5.3,6.3,7.3,8.3/rA:18BrBrOOC3C3C3C3C3C3CCHHHHHH/rB:;;;s3;s4s5;;s5s7;s6;s1s7s9;s3s4;s2s7;s8;s9;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;; 0.6119834 0.3135725 0.2176683 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= 3403 NPrTT= 16893 LenC2= 3298 LenP2D= 11779. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 134 RedAO= T EigKep= 4.65D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -484.920034863247 -484.934541413958 -0.014506550711 -485.022433036086 -0.087891622128 -485.024566770334 -0.002133734248 -485.041338842424 -0.016772072091 -485.041699563197 -0.000360720772 -485.041736088163 -0.000036524967 -485.041743115336 -0.000007027173 -485.041743412138 -0.000000296802 -485.041743545893 -0.000000133754 -485.041743550250 -0.000000004358 -485.041743551626 -0.000000001376 -485.041743551731 -0.000000000105 -485.041743551738 -0.000000000007 -485.041743552 14 4.651167638782e+02 -2.341846195446e+03 7.812133159044e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214933. IVT= 74278 IEndB= 74278 NGot= 402653184 MDV= 361668372 LenX= 361668372 LenY= 361649975 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= 9045 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= 402652866 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42146286. 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= 9045 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. 54 vectors produced by pass 0 Test12= 6.78D-15 1.75D-09 XBig12= 4.57D+02 1.18D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.78D-15 1.75D-09 XBig12= 1.36D+02 2.04D+00. 54 vectors produced by pass 2 Test12= 6.78D-15 1.75D-09 XBig12= 1.02D+00 1.19D-01. 54 vectors produced by pass 3 Test12= 6.78D-15 1.75D-09 XBig12= 1.46D-03 4.96D-03. 49 vectors produced by pass 4 Test12= 6.78D-15 1.75D-09 XBig12= 2.75D-07 4.75D-05. 10 vectors produced by pass 5 Test12= 6.78D-15 1.75D-09 XBig12= 1.78D-11 4.29D-07. 2 vectors produced by pass 6 Test12= 6.78D-15 1.75D-09 XBig12= 1.74D-15 4.26D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 277 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.892 -4.749 126.187 -0.866 -4.831 71.467 348.770 -3.752 246.940 -7.292 -21.185 124.107 (Enter /mnt/data/applications/G09/g09/l716.exe) PT602S 2017-06-21T00:16:59.000+02:00 -18.83418 -18.83110 -10.03671 -9.99722 -9.99283 -9.98195 -9.96211 -9.95205 -9.94249 -9.93992 -1.05097 -0.96820 -0.82646 -0.76797 -0.75486 -0.71263 -0.70088 -0.65497 -0.61409 -0.58906 -0.56669 -0.49403 -0.48293 -0.48071 -0.46435 -0.43246 -0.42306 -0.39737 -0.38908 -0.38088 -0.36330 -0.35508 -0.33860 -0.33738 -0.33643 -0.31292 -0.26762 -0.26447 -0.24253 -0.23682 -0.23574 -0.20347 -0.09024 -0.06171 -0.06013 -0.02359 0.00819 0.02753 0.02786 0.04040 0.04491 0.04943 0.06020 0.06527 0.07223 0.08801 0.09274 0.12459 0.13665 0.14249 0.15773 0.16268 0.16833 0.18864 0.19098 0.21978 0.22817 0.23062 0.24587 0.26007 0.28451 0.29056 0.29608 0.30415 0.32554 0.33411 0.33828 0.34568 0.36198 0.37315 0.38307 0.38638 0.41058 0.41222 0.41536 0.42089 0.43057 0.43363 0.45255 0.45972 0.48141 0.49064 0.50697 0.52153 0.54230 0.58548 0.59306 0.60138 0.67585 0.69985 0.73497 0.76035 0.78908 0.79374 0.81459 0.81865 0.90734 0.92874 0.95013 0.96928 0.98622 1.02932 1.05930 1.07438 1.11080 1.12864 1.13445 1.21065 1.27605 1.35271 1.71940 1.73159 6.25798 7.99225 22.24057 22.43441 22.47568 22.54308 22.57922 22.63615 22.66001 22.75645 41.50580 41.52255 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br Br O O C C C C C C C C H H H H H H 0.037833 -0.033393 -0.260131 -0.254982 0.201050 0.198291 0.661854 -0.447246 -0.284692 -0.382532 -0.200876 -0.865821 0.267931 0.278873 0.244800 0.245848 0.301834 0.291358 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br Br O O C C C C C C C C 0.037833 -0.033393 -0.260131 -0.254982 0.201050 0.198291 0.661854 -0.179315 -0.005819 -0.382532 0.289772 -0.272629 0.00000 1.46012477e+00 -2.58855820e-02 5.35414311e-01 1.89891731e+02 -4.74869341e+00 1.26187185e+02 -8.66303971e-01 -4.83105164e+00 7.14665245e+01 -46.5925 -5.6802 -2.6616 -0.0005 0.0000 0.0004 1.6467 33.1317 61.5080 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 -46.4649 33.1022 61.5040 96.7125 160.9679 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