Gaussian 09 GINC-KIMIK2024 CBGUSER 000155685 EM64L-G09RevD.01 31-Aug-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 167.96759999999995 0 1 AuxInfo=1/0/N:8,7,6,5,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:11BrOC3C3C3C3C3C3HHH/rB:;s2;s2s3;s1s3;s4;s5;s6s7;s6;s7;s8;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18500.inp" -scrdir="/scratch/" chk=000155685.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 000155685 1 2 3 4 5 6 7 8 9 10 11 79 16 12 12 12 12 12 12 1 1 1 78.9183361 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 2 3 3 4 5 6 6 7 7 8 5 3 4 4 5 6 7 8 9 8 10 11 1.8858 1.3592 1.3592 1.4212 1.3891 1.3889 1.3985 1.3984 1.086 1.397 1.087 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 4 2 3 1 1 3 4 4 8 5 5 8 6 6 7 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 5 5 6 6 3 7 7 8 9 9 8 10 10 7 11 11 121.6252 119.5832 121.6375 119.5776 119.1584 120.6147 120.1603 120.1741 119.9191 119.832 119.9348 120.837 119.0708 119.9266 119.9739 119.9308 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 2 2 4 4 2 2 3 3 1 1 3 3 4 4 9 9 5 5 10 10 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 6 1 7 1 7 8 9 8 9 8 10 8 10 7 11 7 11 6 11 6 11 -0.0169 -120.33 62.6184 170.5502 -6.5014 -62.589 120.5605 6.531 -170.3195 -170.4784 4.9182 6.5298 -178.0736 -6.5483 178.1741 170.3049 -4.9727 0.0055 175.2851 -175.4722 -0.1926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 59 100 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 11 11 11 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= 1431 NPrTT= 7302 LenC2= 1423 LenP2D= 5654. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 87 RedAO= T EigKep= 1.11D-03 NBF= 87 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.01683 0.02119 0.02132 0.02142 0.02184 0.02239 0.02970 0.15418 0.16002 0.16024 0.17681 0.20217 0.21674 0.23454 0.24884 0.25284 0.35181 0.35269 0.35286 0.39034 0.41780 0.43234 0.46443 0.47103 0.47892 0.50773 RFO step: Lambda=-5.18287660D-07. 1 2 3 0.00113216 0.00000500 0.00000000 0.00011714 0.00011643 0.00011643 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 3.66816 2.89744 2.93793 2.55165 2.59131 2.60103 2.74748 2.75143 2.06089 2.66631 2.06839 2.06993 2.95621 2.19428 2.94053 2.23864 2.21618 2.13343 1.93357 1.90002 2.23144 2.15173 2.13958 2.06097 2.08263 2.16027 2.06023 2.06269 -0.00650 -0.03661 3.10684 -3.13747 0.00598 -3.13125 0.00829 0.00234 -3.14130 3.14070 -0.00085 -0.00265 3.13898 0.00098 -3.14138 -3.13869 0.00214 -0.00063 -3.14145 3.14093 0.00010 0.00002 0.00008 -0.00022 -0.00035 -0.00001 -0.00004 -0.00007 -0.00001 0.00000 0.00010 0.00000 0.00001 0.00001 0.00003 -0.00025 0.00009 -0.00005 0.00006 -0.00001 -0.00004 0.00000 0.00004 -0.00004 0.00004 0.00000 -0.00004 0.00004 0.00000 0.00002 0.00004 0.00004 0.00000 0.00000 0.00002 0.00004 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00035 -0.00041 0.00007 -0.00082 -0.00012 0.00006 -0.00037 -0.00027 0.00002 0.00052 -0.00005 -0.00002 -0.00112 0.00021 -0.00056 -0.00007 -0.00025 0.00018 0.00007 0.00003 -0.00032 0.00029 -0.00025 0.00029 -0.00004 -0.00007 0.00018 -0.00010 0.00072 0.02202 0.02157 -0.00130 -0.00175 -0.01708 -0.01693 0.00085 0.00100 0.00086 0.00078 0.00128 0.00120 -0.00121 -0.00092 -0.00135 -0.00106 0.00017 -0.00011 0.00026 -0.00003 -0.00012 0.00025 -0.00037 0.00001 0.00012 -0.00004 0.00001 0.00007 -0.00003 0.00000 0.00003 0.00003 0.00041 -0.00016 -0.00054 0.00033 -0.00011 0.00019 -0.00008 -0.00024 0.00014 0.00010 0.00011 0.00006 -0.00017 0.00005 0.00009 -0.00014 0.00094 0.00237 0.00239 -0.00065 -0.00062 0.00074 0.00086 -0.00064 -0.00051 0.00024 0.00014 0.00022 0.00012 0.00021 0.00003 0.00010 -0.00009 -0.00006 0.00013 0.00005 0.00024 0.00022 -0.00009 -0.00021 -0.00109 -0.00005 -0.00003 -0.00031 -0.00015 -0.00001 0.00061 -0.00002 0.00001 -0.00022 0.00019 -0.00061 0.00040 -0.00030 0.00043 -0.00013 -0.00033 -0.00012 0.00045 -0.00012 0.00034 -0.00022 0.00000 0.00025 -0.00025 0.00165 0.02438 0.02396 -0.00194 -0.00236 -0.01634 -0.01607 0.00022 0.00049 0.00111 0.00092 0.00150 0.00132 -0.00100 -0.00090 -0.00125 -0.00115 0.00012 0.00002 0.00031 0.00021 3.66838 2.89735 2.93772 2.55056 2.59126 2.60100 2.74716 2.75128 2.06088 2.66692 2.06837 2.06995 2.95599 2.19447 2.93992 2.23903 2.21588 2.13386 1.93344 1.89969 2.23132 2.15217 2.13946 2.06131 2.08241 2.16026 2.06048 2.06244 -0.00485 -0.01223 3.13081 -3.13942 0.00362 3.13560 -0.00777 0.00256 -3.14081 -3.14138 0.00007 -0.00115 3.14030 -0.00002 3.14090 -3.13994 0.00099 -0.00051 -3.14144 3.14123 0.00031 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000346 0.000076 0.004772 0.001133 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.744838e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 2 3 3 4 5 6 6 7 7 8 5 3 4 4 5 6 7 8 9 8 10 11 1.9411 1.5333 1.5547 1.3503 1.3713 1.3764 1.4539 1.456 1.0906 1.411 1.0945 1.0954 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 2 4 2 3 1 1 3 4 4 8 5 5 8 6 6 7 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 5 5 6 6 3 7 7 8 9 9 8 10 10 7 11 11 169.3785 125.7232 168.4801 128.2644 126.9778 122.2368 110.7854 108.863 127.8521 123.2848 122.589 118.085 119.326 123.7741 118.0424 118.1835 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 5 2 2 4 4 2 2 3 3 1 1 3 3 4 4 9 9 5 5 10 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 6 1 7 1 7 8 9 8 9 8 10 8 10 7 11 7 11 6 11 6 -0.3724 -2.0977 178.009 -179.764 0.3427 180.5923 0.4752 0.1339 -179.9832 -180.0511 -0.0489 -0.1519 179.8503 0.0559 180.0119 -179.8335 0.1226 -0.0359 -179.9919 179.9619 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 167.96759999999995 AuxInfo=1/0/N:8,7,6,5,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:11BrOC3C3C3C3C3C3HHH/rB:;s2;s2s3;s1s3;s4;s5;s6s7;s6;s7;s8;/rC:;;;;;;;;;;; 0.000000 3.885925 0.000000 2.835234 1.359159 0.000000 4.160791 1.359182 1.421163 0.000000 1.885817 2.399352 1.389096 2.428683 0.000000 4.666668 2.399366 2.428467 1.388926 2.792519 0.000000 2.863233 3.062503 2.416050 2.796891 1.398464 2.420010 0.000000 4.161019 3.062543 2.796896 2.416021 2.420159 1.398408 1.397013 0.000000 5.734318 3.212665 3.411060 2.147863 3.870152 1.086035 3.398344 2.155462 0.000000 2.998338 4.075264 3.405277 3.883608 2.166982 3.398018 1.087031 2.146864 4.284771 0.000000 5.008258 4.072243 3.882873 3.398643 3.403153 2.157097 2.155383 1.086183 2.482674 2.467163 0.000000 3.8374933 0.8997737 0.7562338 -9.95240 -9.94529 -1.10003 -0.82497 -0.77980 -0.70597 -0.66896 -0.59241 -0.55392 -0.49025 -0.47306 -0.46651 -0.41040 -0.40720 -0.38235 -0.37285 -0.33790 -0.29867 -0.28232 -0.26774 -0.23528 -0.16841 -0.14283 -0.11513 -0.04220 -0.01264 0.04244 0.04640 0.05675 0.10506 0.11852 0.12448 0.15009 0.15599 0.17904 0.19670 0.20588 0.22682 0.26777 0.27997 0.30951 0.32095 0.33247 0.33887 0.35055 0.35265 0.36168 0.37476 0.39605 0.40076 0.41363 0.41979 0.43892 0.45101 0.45748 0.49224 0.51942 0.55340 0.56667 0.59433 0.66833 0.70252 0.73051 0.75474 0.85499 0.89151 0.91030 0.94957 0.96840 1.04531 1.09304 1.19028 1.36816 1.62877 7.55549 22.23534 22.47141 22.48726 22.60590 22.61080 22.72977 41.49065 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 O|O|O|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 -18.80155 -9.98861 -9.98694 -9.98370 -9.95335 -9.95240 -9.94529 -1.10003 -0.82497 -0.77980 -0.70597 -0.66896 -0.59241 -0.55392 -0.49025 -0.47306 -0.46651 -0.41040 -0.40720 -0.38235 -0.37285 -0.33790 -0.29867 -0.28232 -0.26774 -0.23528 -0.16841 -0.14283 -0.11513 -0.04220 -0.01264 0.04244 0.04640 0.05675 0.10506 0.11852 0.12448 0.15009 0.15599 0.17904 0.19670 0.20588 0.22682 0.26777 0.27997 0.30951 0.32095 0.33247 0.33887 0.35055 0.35265 0.36168 0.37476 0.39605 0.40076 0.41363 0.41979 0.43892 0.45101 0.45748 0.49224 0.51942 0.55340 0.56667 0.59433 0.66833 0.70252 0.73051 0.75474 0.85499 0.89151 0.91030 0.94957 0.96840 1.04531 1.09304 1.19028 1.36816 1.62877 7.55549 22.23534 22.47141 22.48726 22.60590 22.61080 22.72977 41.49065 -0.00005 0.00009 -0.00029 -0.00018 -0.00024 -0.00019 -0.00024 0.00348 0.27997 0.38372 0.30806 0.13346 -0.01731 -0.12876 -0.08629 0.02967 -0.10116 -0.03929 -0.11274 -0.00947 -0.04073 -0.01731 0.00029 0.00131 -0.00772 -0.00254 -0.02512 0.02712 0.01844 -0.19489 -0.06730 -0.01823 0.00200 -0.02372 0.00993 0.02310 0.03142 0.00041 -0.03536 -0.08599 0.08469 -0.05661 -0.03968 0.01355 -0.00572 0.04224 -0.00024 0.10244 -0.09604 0.05447 0.00278 -0.03619 0.11589 -0.03343 -0.04188 -0.01657 -0.02305 0.02817 -0.01162 0.00290 0.01859 0.00450 -0.00297 -0.00324 -0.01954 0.15836 -0.02160 0.03373 0.00641 -0.04503 -0.02885 -0.04758 0.02433 -0.03392 0.01601 -0.02181 -0.00755 -0.00118 -0.01915 -2.31752 0.04955 -0.03415 -0.00749 -0.02684 0.01652 0.01719 0.00630 0.00023 0.00092 0.00132 0.00130 0.00115 0.00001 0.00037 -0.00260 0.14500 0.24234 0.24077 0.13083 -0.01101 -0.14060 -0.08998 0.02471 -0.12799 -0.03958 -0.10978 -0.01895 -0.04806 -0.00646 0.00457 0.01827 -0.01553 -0.00627 -0.06716 0.06779 0.04155 -0.56272 -0.20523 -0.01452 0.03922 -0.26352 0.03405 0.28415 -0.10834 0.02049 0.06643 -0.15719 0.44465 -0.46882 -0.33731 0.07401 -0.17692 -0.22093 0.32977 1.14179 -0.66309 0.09244 -0.31025 -0.11314 0.97043 -0.17494 -0.35942 -0.60913 0.05836 0.15086 -0.03865 0.12154 0.40107 -0.14274 -0.16089 0.38944 -0.22437 1.93617 -0.60701 0.07711 0.03305 -0.58706 -0.54123 -1.11766 0.15293 -0.33851 -0.06500 -0.31331 -0.31699 -0.28713 -0.05919 4.95464 -0.15858 0.02391 0.04630 0.07602 -0.04106 -0.05278 -0.01842 0.00001 0.00051 0.00011 -0.00013 -0.00002 0.00003 -0.00011 0.00110 0.08539 0.07840 0.00248 -0.01892 0.00265 0.09410 0.10199 -0.05176 0.17370 0.10416 0.34454 0.04942 0.20382 0.17188 0.02319 0.12782 -0.14439 -0.02241 -0.10160 0.08806 0.07167 -0.43563 -0.12396 -0.02734 0.04948 -0.33025 0.01537 0.06259 0.00982 0.00463 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S 1.21517 0.79103 0.94807 1.38172 1.33664 0.14975 0.51883 0.52177 0.02140 0.02409 0.01694 1.13253 0.85898 0.98040 0.90644 0.98880 1.29283 1.12852 0.22148 0.41850 0.27575 1.17436 0.81378 0.77655 0.50987 0.86738 0.89209 0.77862 -0.11407 0.08453 0.05604 1.17444 0.81376 0.78618 0.51834 0.89310 0.87050 0.75453 -0.04626 0.05457 0.07616 1.17443 0.81401 0.75356 0.62107 0.82243 0.94918 0.79755 -0.06724 0.14020 0.27424 1.17438 0.81410 0.76545 0.49369 0.95118 0.91109 0.75772 0.15562 0.00518 0.21808 1.17440 0.81404 0.76201 0.50470 0.93404 0.91026 0.77316 0.01381 0.08693 0.19955 1.17445 0.81408 0.76610 0.50549 0.91112 0.93186 0.76434 -0.00985 0.13733 0.21285 0.51490 0.23393 0.51281 0.22219 0.51525 0.23021 1.0147 3.7446 -0.3590 3.8962 -50.9347 -53.1754 -57.6099 2.3114 -1.3734 1.8190 2.9720 0.7313 -3.7033 2.3114 -1.3734 1.8190 83.6535 14.7552 3.4906 26.2604 2.8542 -0.6432 25.0288 -0.8979 2.7297 0.2056 -984.4131 -345.8489 -98.3166 4.2230 -10.5730 -2.2566 6.0471 -7.7363 -4.5027 -234.7953 -200.1458 -83.4206 -1.3064 -4.7723 -3.2408 0 0 0 0 0 0 0 0 0 0 0 167.96759999999995 AuxInfo=1/0/N:8,7,6,5,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:11BrOC3C3C3C3C3C3HHH/rB:;s2;s2s3;s1s3;s4;s5;s6s7;s6;s7;s8;/rC:;;;;;;;;;;; 0.000000 4.239976 0.000000 2.974958 1.533261 0.000000 4.251651 1.554686 1.350273 0.000000 1.941107 2.892092 1.371260 2.421931 0.000000 4.944525 2.916349 2.453501 1.376407 3.003491 0.000000 2.982036 3.770397 2.325763 2.688499 1.453903 2.528794 0.000000 4.309366 3.769689 2.702083 2.304397 2.512850 1.455993 1.410953 0.000000 6.035070 3.611208 3.463567 2.219470 4.094060 1.090576 3.521986 2.247692 0.000000 3.079772 4.820845 3.329119 3.782706 2.193221 3.504753 1.094543 2.168315 4.409573 0.000000 5.137249 4.825937 3.796744 3.314561 3.485655 2.195285 2.156496 1.095361 2.570049 2.464397 0.000000 3.1452205 0.8424025 0.6644419 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= 87 87 87 87 87 MxSgAt= 11 MxSgA2= 11. 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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= 1431 NPrTT= 7302 LenC2= 1415 LenP2D= 5561. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 87 RedAO= T EigKep= 8.06D-04 NBF= 87 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 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= 87 87 87 87 87 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 1 1 -318.289446093512 -318.300147571509 -0.010701477996 -318.187381095800 0.112766475709 -318.190125792371 -0.002744696571 -318.152823707776 0.037302084595 -318.372849397613 -0.220025689837 -318.376331245436 -0.003481847823 -318.377746957424 -0.001415711987 -318.378115091269 -0.000368133845 -318.378146581964 -0.000031490695 -318.378157919735 -0.000011337771 -318.378158327115 -0.000000407380 -318.378159798017 -0.000001470901 -318.378160081017 -0.000000283000 -318.378160408984 -0.000000327967 -318.378160421317 -0.000000012333 -318.378160422452 -0.000000001134 -318.378160422617 -0.000000000165 -318.378160422621 -0.000000000004 -318.378160423 19 3.090745951831e+02 -1.351569132227e+03 4.169265290502e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=8278009. IVT= 42323 IEndB= 42323 NGot= 939524096 MDV= 932153068 LenX= 932153068 LenY= 932145058 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= 3828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 3.99211867e-01 1.47324867e+00 -1.41235402e-01 1 2 3 4 5 6 7 8 9 10 11 35 8 6 6 6 6 6 6 1 1 1 -0.028078683 -0.001635964 -0.000807316 0.029303033 -0.123999968 0.157546354 -0.027916309 0.022121091 -0.067532391 -0.000158755 0.026682194 -0.067848811 -0.009844499 0.029630914 -0.006197501 0.033712125 0.040387955 -0.013962814 -0.024472851 -0.000755786 -0.002275330 0.021383925 -0.002006667 -0.011388355 0.007577795 0.002677816 0.001632031 -0.005007174 0.002273800 0.006046587 0.003501394 0.004624613 0.004787547 0.157546354 0.042051277 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -318.479401018436 -318.479479861370 -0.000078842935 -318.479478331767 0.000001529603 -318.479480759120 -0.000002427353 -318.479480775510 -0.000000016390 -318.479480856814 -0.000000081304 -318.479480857438 -0.000000000624 -318.479480857505 -0.000000000066 -318.479480857510 -0.000000000006 -318.479480857508 0.000000000002 -318.479480858 10 3.081105652228e+02 -1.322234009940e+03 4.029286037526e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=8278009. IVT= 42323 IEndB= 42323 NGot= 939524096 MDV= 932153068 LenX= 932153068 LenY= 932145058 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= 3828 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 O O O 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 -18.841133 -9.995946 -9.990783 -9.989842 -9.954319 -9.943755 -9.943040 -0.997148 -0.816035 -0.769720 -0.702797 -0.678222 -0.570263 -0.563654 -0.478764 -0.450119 -0.429869 -0.417090 -0.405856 -0.379689 -0.351561 -0.319315 -0.305676 -0.294667 -0.268836 -0.243339 -0.209904 -0.067780 -0.066485 -0.063307 -0.060761 -0.034801 0.045460 0.047212 0.055139 0.069534 0.102110 0.118565 0.136832 0.171252 0.191180 0.220130 0.231095 0.259070 0.280314 0.313111 0.317763 0.326223 0.329759 0.331266 0.356475 0.359117 0.366532 0.370748 0.395492 0.407610 0.434892 0.452922 0.461412 0.463989 0.500484 0.528789 0.561989 0.583538 0.609242 0.661228 0.692400 0.706840 0.765811 0.862548 0.885367 0.909534 0.945541 1.009349 1.023874 1.104768 1.198989 1.369170 1.617101 7.751239 22.208811 22.464107 22.521300 22.601991 22.612892 22.729232 41.449778 29.118548 15.958450 15.952476 15.953054 15.956954 15.956864 15.957335 2.369887 1.458213 0.993080 1.451003 1.916448 1.884577 1.535977 1.370686 1.325744 1.438838 1.484466 1.189299 1.379019 1.587460 1.236588 1.789651 1.074521 0.781744 1.015751 1.918647 2.290961 1.474075 1.663085 1.813553 2.436379 0.408837 0.340890 0.391372 1.551788 1.243239 1.265650 1.207377 0.945069 1.184570 0.975033 1.149817 1.237801 1.338960 1.294885 1.756807 1.453630 1.327262 1.864032 1.281317 1.671460 1.316782 1.447720 1.461873 2.045812 1.733317 1.226126 2.198479 1.305393 2.143004 2.103105 2.457165 2.689883 2.601182 2.420692 2.616916 2.600148 2.210204 2.817660 2.788885 2.904397 3.009451 2.983455 3.010923 2.636620 2.600367 2.800848 5.301825 3.442666 57.392453 57.403668 57.395972 57.397014 57.387267 57.386273 105.840862 3.081105652228D+02 PT679.800S 2017-08-31T17:38:27.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Br O C C C C C C H H H 0.074599 -0.204231 0.160834 0.104686 -0.279428 -0.246504 -0.172906 -0.207770 0.251178 0.265001 0.254540 0.00000 -9.94375 -9.94304 -0.99715 -0.81603 -0.76972 -0.70280 -0.67822 -0.57026 -0.56365 -0.47876 -0.45012 -0.42987 -0.41709 -0.40586 -0.37969 -0.35156 -0.31931 -0.30568 -0.29467 -0.26884 -0.24334 -0.20990 -0.06778 -0.06649 -0.06331 -0.06076 -0.03480 0.04546 0.04721 0.05514 0.06953 0.10211 0.11857 0.13683 0.17125 0.19118 0.22013 0.23110 0.25907 0.28031 0.31311 0.31776 0.32622 0.32976 0.33127 0.35647 0.35912 0.36653 0.37075 0.39549 0.40761 0.43489 0.45292 0.46141 0.46399 0.50048 0.52879 0.56199 0.58354 0.60924 0.66123 0.69240 0.70684 0.76581 0.86255 0.88537 0.90953 0.94554 1.00935 1.02387 1.10477 1.19899 1.36917 1.61710 7.75124 22.20881 22.46411 22.52130 22.60199 22.61289 22.72923 41.44978 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 O|O|O|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 -18.84113 -9.99595 -9.99078 -9.98984 -9.95432 -9.94375 -9.94304 -0.99715 -0.81603 -0.76972 -0.70280 -0.67822 -0.57026 -0.56365 -0.47876 -0.45012 -0.42987 -0.41709 -0.40586 -0.37969 -0.35156 -0.31931 -0.30568 -0.29467 -0.26884 -0.24334 -0.20990 -0.06778 -0.06649 -0.06331 -0.06076 -0.03480 0.04546 0.04721 0.05514 0.06953 0.10211 0.11857 0.13683 0.17125 0.19118 0.22013 0.23110 0.25907 0.28031 0.31311 0.31776 0.32622 0.32976 0.33127 0.35647 0.35912 0.36653 0.37075 0.39549 0.40761 0.43489 0.45292 0.46141 0.46399 0.50048 0.52879 0.56199 0.58354 0.60924 0.66123 0.69240 0.70684 0.76581 0.86255 0.88537 0.90953 0.94554 1.00935 1.02387 1.10477 1.19899 1.36917 1.61710 7.75124 22.20881 22.46411 22.52130 22.60199 22.61289 22.72923 41.44978 -0.00003 0.00030 -0.00046 -0.00018 -0.00024 -0.00021 -0.00018 0.00466 0.21462 0.44364 0.31103 0.02216 0.13237 -0.03996 -0.07406 -0.00420 -0.12259 0.08420 -0.00038 -0.05611 -0.00891 0.00001 0.00995 -0.00002 -0.00328 0.00004 -0.00008 0.10578 0.00703 0.01790 -0.15096 -0.07558 0.00022 -0.01290 -0.00084 0.00007 0.01105 -0.02161 0.01021 -0.08323 -0.06985 -0.10624 0.00072 0.00003 -0.01122 0.00077 0.02682 0.12109 0.00088 0.09300 -0.13147 -0.06049 0.04837 -0.00012 -0.00049 -0.01133 -0.01601 0.00011 -0.02067 -0.00069 -0.00480 0.03488 -0.00193 -0.01302 -0.02821 -0.11241 -0.00212 -0.09312 -0.09079 0.03591 0.04122 0.03255 -0.01673 -0.02480 0.00267 -0.03392 0.01722 -0.01096 -0.00564 -2.33702 0.04506 -0.00042 0.05130 0.01552 -0.04491 0.02074 0.00573 -0.00015 -0.00054 0.00181 0.00197 0.00027 0.00098 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0.00056 0.00001 0.00029 0.00041 0.00134 0.00239 0.00074 -0.00894 0.00482 0.00316 -0.00268 0.00520 -0.01712 -0.00426 0.03508 0.03960 0.08081 0.05618 -0.00082 -0.13288 -0.13926 -0.00019 -0.04134 0.00047 -0.04455 0.00025 -0.00040 0.10762 0.00906 0.00780 0.07762 -0.14342 -0.00104 0.11591 -0.09294 0.00069 -0.95956 0.06764 -0.83847 -0.15358 0.97283 0.29100 -0.46354 0.00193 0.06943 0.00790 -2.05490 0.43653 0.01046 0.16652 0.33030 0.30073 1.94551 -0.03203 -0.00620 0.01596 -0.27285 -0.00405 -1.47888 -0.06017 -0.55613 1.82405 2.66716 -0.59485 0.82047 0.05205 0.02064 1.05312 1.25871 -1.09187 0.31277 0.31844 0.05414 0.82647 0.17837 3.34129 0.42229 -3.33888 -0.63045 -0.42641 -0.08857 -0.08829 -0.01942 -0.02006 -0.00684 -0.03884 -0.05551 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 10 H 1S 2S 11 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S 1.21532 0.79288 0.91774 1.37743 1.36080 0.16917 0.52347 0.54333 0.00944 0.02352 0.01969 1.13295 0.85863 1.00723 0.94776 0.96951 0.89443 1.35872 0.30048 0.27676 0.49494 1.17433 0.81398 0.76003 0.41948 0.95756 0.77390 0.83079 -0.22366 0.05184 0.15975 1.17443 0.81393 0.76895 0.42390 0.95242 0.75761 0.81975 -0.11163 0.01314 0.18167 1.17448 0.81407 0.73655 0.69961 0.78819 0.89713 0.85446 -0.07032 0.16213 0.28129 1.17439 0.81420 0.75250 0.53233 0.95430 0.85352 0.80234 0.14823 0.05842 0.24771 1.17443 0.81417 0.75717 0.51203 0.91580 0.89643 0.78104 0.01369 0.07948 0.23569 1.17445 0.81421 0.75854 0.51280 0.89670 0.92058 0.76886 -0.02615 0.11859 0.24913 0.50894 0.23431 0.51015 0.23740 0.51225 0.24741 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Br O C C C C C C H H H 0.047214 -0.241428 0.281995 0.205834 -0.337586 -0.337944 -0.179918 -0.187716 0.256756 0.252456 0.240337 0.00000 5.74957393e-01 1.09295792e+00 -1.40305565e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4614 2.7780 -0.0357 3.1392 -50.2562 -54.7403 -57.5064 2.1637 -0.3676 0.0056 3.9114 -0.5726 -3.3388 2.1637 -0.3676 0.0056 92.9312 21.7258 -10.5166 26.2971 2.9943 -3.7309 27.7710 -3.7203 -2.6659 -0.3959 -1053.6238 -446.0804 -73.8042 6.6537 28.7329 4.1223 -2.9569 39.2183 -3.8413 -262.9942 -216.5991 -94.4224 -1.7957 11.8464 -4.1061 0 -318.4794809 6.494E-9 1.625E-4 2.9080416,-0.4257477,-2.4822939,1.6086608,-0.2733284,0.0041743 C01 [X(C6H3Br1O1)] 0.5749574 1.0929579 -0.0140306 @ -0.000018028 -0.000034569 0.000025531 0.000189981 0.000113150 -0.000054799 0.000319053 0.000086396 0.000352835 -0.000615573 -0.000080097 -0.000264168 0.000052347 0.000084130 -0.000174984 0.000114785 -0.000088249 0.000160870 -0.000147143 -0.000073674 -0.000005880 0.000113705 -0.000012107 -0.000013403 -0.000002621 -0.000017906 -0.000007850 0.000010710 0.000009491 -0.000011492 -0.000017215 0.000013436 -0.000006661 167.96759999999995 AuxInfo=1/0/N:8,7,6,5,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:11BrOC3C3C3C3C3C3HHH/rB:;s2;s2s3;s1s3;s4;s5;s6s7;s6;s7;s8;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2119 CBGUSER 000155685 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(C6H3BrO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 167.96759999999995 0 1 AuxInfo=1/0/N:8,7,6,5,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:11BrOC3C3C3C3C3C3HHH/rB:;s2;s2s3;s1s3;s4;s5;s6s7;s6;s7;s8;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1695.inp" -scrdir="/scratch/" chk=000155685-Freq.chk nprocshared=8 mem=21GB #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 000155685 1 2 3 4 5 6 7 8 9 10 11 79 16 12 12 12 12 12 12 1 1 1 78.9183361 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 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 (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| 0.000616 0.000162 0.007530 0.002038 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.238760e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 292.7153577836 87 199 87 27 27 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 11 11 11 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 167.96759999999995 AuxInfo=1/0/N:8,7,6,5,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:11BrOC3C3C3C3C3C3HHH/rB:;s2;s2s3;s1s3;s4;s5;s6s7;s6;s7;s8;/rC:;;;;;;;;;;; 0.000000 4.239975 0.000000 2.974958 1.533261 0.000000 4.251650 1.554686 1.350273 0.000000 1.941106 2.892092 1.371261 2.421931 0.000000 4.944525 2.916349 2.453501 1.376407 3.003491 0.000000 2.982036 3.770398 2.325764 2.688499 1.453903 2.528794 0.000000 4.309366 3.769689 2.702083 2.304397 2.512850 1.455992 1.410953 0.000000 6.035070 3.611209 3.463567 2.219470 4.094060 1.090576 3.521986 2.247692 0.000000 3.079772 4.820845 3.329119 3.782707 2.193220 3.504753 1.094543 2.168315 4.409574 0.000000 5.137249 4.825937 3.796744 3.314562 3.485655 2.195285 2.156496 1.095362 2.570050 2.464397 0.000000 C6H3BrO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 167.96759999999995 AuxInfo=1/0/N:8,7,6,5,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:11BrOC3C3C3C3C3C3HHH/rB:;s2;s2s3;s1s3;s4;s5;s6s7;s6;s7;s8;/rC:;;;;;;;;;;; 3.1452197 0.8424027 0.6644420 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= 1431 NPrTT= 7302 LenC2= 1415 LenP2D= 5561. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 87 RedAO= T EigKep= 8.06D-04 NBF= 87 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 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= 87 87 87 87 87 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 1 1 -318.398853633743 -318.403400820415 -0.004547186672 -318.451125272080 -0.047724451666 -318.313494237192 0.137631034888 -318.465047260594 -0.151553023402 -318.478855316072 -0.013808055478 -318.479463710363 -0.000608394291 -318.479475066626 -0.000011356262 -318.479477016223 -0.000001949598 -318.479477360485 -0.000000344262 -318.479477371920 -0.000000011435 -318.479477373371 -0.000000001451 -318.479477373545 -0.000000000174 -318.479477373553 -0.000000000008 -318.479477373550 0.000000000003 -318.479477374 15 3.081105599763e+02 -1.322234008279e+03 4.029286131456e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=8278323. IVT= 42637 IEndB= 42637 NGot= 2818572288 MDV= 2811200946 LenX= 2811200946 LenY= 2811192936 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= 3828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 11. Will process 12 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111 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= 2818572087 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=8253808. 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= 3828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 34 vectors produced by pass 0 Test12= 4.50D-15 2.78D-09 XBig12= 2.51D+02 1.08D+01. AX will form 34 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 4.50D-15 2.78D-09 XBig12= 1.37D+02 2.79D+00. 33 vectors produced by pass 2 Test12= 4.50D-15 2.78D-09 XBig12= 1.26D+00 2.87D-01. 33 vectors produced by pass 3 Test12= 4.50D-15 2.78D-09 XBig12= 2.93D-03 1.79D-02. 31 vectors produced by pass 4 Test12= 4.50D-15 2.78D-09 XBig12= 7.61D-07 1.61D-04. 8 vectors produced by pass 5 Test12= 4.50D-15 2.78D-09 XBig12= 5.36D-11 1.06D-06. 2 vectors produced by pass 6 Test12= 4.50D-15 2.78D-09 XBig12= 6.10D-15 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 174 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 119.495 -2.692 80.775 -0.010 0.031 29.887 238.796 2.387 204.535 -0.038 0.120 41.588 (Enter /mnt/data/applications/G09/g09/l716.exe) PT140.300S 2017-08-31T17:39:08.000+02:00 -18.84113 -9.99595 -9.99078 -9.98984 -9.95432 -9.94375 -9.94304 -0.99715 -0.81603 -0.76972 -0.70280 -0.67822 -0.57026 -0.56365 -0.47876 -0.45012 -0.42987 -0.41709 -0.40585 -0.37969 -0.35156 -0.31931 -0.30568 -0.29467 -0.26884 -0.24334 -0.20990 -0.06778 -0.06648 -0.06331 -0.06076 -0.03480 0.04548 0.04723 0.05515 0.06954 0.10211 0.11857 0.13683 0.17125 0.19118 0.22013 0.23109 0.25907 0.28031 0.31312 0.31777 0.32622 0.32976 0.33127 0.35647 0.35912 0.36654 0.37075 0.39549 0.40761 0.43489 0.45294 0.46141 0.46399 0.50048 0.52879 0.56199 0.58354 0.60925 0.66123 0.69240 0.70684 0.76581 0.86255 0.88537 0.90954 0.94554 1.00934 1.02388 1.10477 1.19898 1.36917 1.61710 7.75125 22.20881 22.46411 22.52130 22.60199 22.61289 22.72923 41.44978 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Br O C C C C C C H H H 0.047222 -0.241428 0.282003 0.205821 -0.337597 -0.337959 -0.179928 -0.187690 0.256763 0.252464 0.240329 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 Br O C C C C C C 0.047222 -0.241428 0.282003 0.205821 -0.337597 -0.081196 0.072536 0.052640 0.00000 5.94027084e-01 -1.08279562e+00 -6.96771450e-04 1.19495437e+02 -2.69208743e+00 8.07749646e+01 -1.01232248e-02 3.14883376e-02 2.98865785e+01 -2.8446 0.0004 0.0007 0.0008 7.6553 12.0476 94.8761 164.8469 215.4738 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 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 94.8735 164.8467 215.4734 275.5027 357.7003 412.9590 474.8204 560.6302 599.9640 639.5477 748.1432 817.6257 862.1218 907.7341 935.2767 982.5373 1101.9679 1148.2022 1185.9313 1339.0086 1390.4387 1436.8213 1500.8982 1821.6366 3147.7457 3172.6786 3205.8897 5.8073 12.9366 7.8459 8.5121 9.9067 4.4235 5.5833 10.0090 8.4815 4.6992 1.2369 8.9055 1.3213 7.8154 1.3003 3.0068 2.0276 1.8950 1.2615 3.3790 2.1238 3.8533 8.7164 11.0134 1.0872 1.0949 1.0979 0.0308 0.2071 0.2146 0.3807 0.7468 0.4445 0.7416 1.8535 1.7988 1.1325 0.4079 3.5077 0.5786 3.7942 0.6701 1.7102 1.4507 1.4720 1.0453 3.5694 2.4192 4.6869 11.5688 21.5326 6.3469 6.4936 6.6481 0.9765 0.5560 0.1521 1.4875 3.0358 3.1255 0.0444 17.2773 5.5287 6.1412 86.8270 90.4578 3.1959 101.2379 0.8399 19.5777 13.1363 6.5793 1.3052 31.5191 26.7413 11.1081 18.8518 42.2614 2.7207 3.8623 2.6988 35 8 6 6 6 6 6 6 1 1 1 0.00 0.00 0.06 0.00 0.00 0.16 0.00 0.00 -0.42 0.00 0.00 -0.17 0.00 0.00 -0.25 0.00 0.00 0.28 0.00 0.00 -0.17 0.00 0.00 0.08 0.00 0.00 0.70 0.00 0.00 -0.27 0.00 0.00 0.16 0.10 0.15 0.00 -0.65 -0.08 0.00 -0.09 -0.24 0.00 -0.08 -0.04 0.00 0.02 -0.30 0.00 0.04 0.03 0.00 0.12 -0.25 0.00 0.16 -0.07 0.00 0.06 0.14 0.00 0.23 -0.33 0.00 0.28 -0.02 0.00 0.00 0.00 -0.05 0.00 0.00 0.38 0.00 0.00 -0.18 0.00 0.00 -0.39 0.00 0.00 0.18 0.00 0.00 -0.27 0.00 0.00 0.33 0.00 0.00 0.09 0.00 0.00 -0.33 0.00 0.00 0.56 0.00 0.00 0.16 0.18 -0.06 0.00 -0.23 0.13 0.00 0.01 0.17 0.00 -0.03 -0.03 0.00 -0.01 0.19 0.00 -0.21 -0.15 0.00 -0.26 0.13 0.00 -0.31 -0.07 0.00 -0.22 -0.31 0.00 -0.43 0.25 0.00 -0.41 -0.11 0.00 0.13 0.02 0.00 0.33 -0.06 0.00 -0.36 -0.07 0.00 -0.37 0.14 0.00 -0.14 -0.23 0.00 -0.28 0.22 0.00 -0.07 -0.20 0.00 -0.06 0.07 0.00 -0.26 0.39 0.00 0.02 -0.26 0.00 0.14 0.15 0.00 0.00 0.00 0.02 0.00 0.00 0.06 0.00 0.00 0.08 0.00 0.00 0.12 0.00 0.00 -0.44 0.00 0.00 -0.22 0.00 0.00 0.01 0.00 0.00 0.20 0.00 0.00 -0.44 0.00 0.00 0.32 0.00 0.00 0.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.35 0.00 0.00 -0.39 0.00 0.00 0.06 0.00 0.00 0.03 0.00 0.00 -0.27 0.00 0.00 0.25 0.00 0.00 0.03 0.00 0.00 -0.61 0.00 0.00 0.46 -0.05 0.01 0.00 0.06 0.49 0.00 0.08 0.14 0.00 0.07 0.18 0.00 0.26 -0.19 0.00 -0.23 -0.12 0.00 0.03 -0.35 0.00 0.04 -0.32 0.00 -0.23 -0.19 0.00 -0.11 -0.25 0.00 0.27 -0.22 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.24 -0.37 0.00 0.33 0.34 0.00 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0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 0.10 0.00 0.00 -0.12 0.00 0.00 -0.29 0.00 0.00 -0.60 0.00 0.00 0.73 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.04 0.07 0.00 -0.12 0.12 0.00 0.18 0.14 0.00 -0.15 -0.10 0.00 0.03 -0.24 0.00 0.26 0.67 0.00 -0.47 0.09 0.00 0.03 -0.27 0.00 -0.01 0.00 0.00 0.01 0.03 0.00 0.03 -0.09 0.00 -0.06 -0.04 0.00 0.19 -0.14 0.00 0.01 0.04 0.00 -0.01 0.13 0.00 -0.06 0.00 0.00 0.08 0.63 0.00 -0.22 0.29 0.00 -0.58 -0.21 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.13 0.10 0.00 0.05 0.14 0.00 -0.01 -0.06 0.00 0.12 0.00 0.00 0.06 0.00 0.00 -0.06 -0.05 0.00 0.09 -0.42 0.00 0.27 -0.15 0.00 -0.73 -0.33 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.07 0.01 0.00 0.03 -0.04 0.00 -0.04 0.07 0.00 -0.06 0.00 0.00 0.03 -0.05 0.00 -0.05 0.01 0.00 -0.01 0.54 0.00 0.62 -0.46 0.00 -0.28 -0.08 0.00 0.00 0.00 0.00 0.01 0.06 0.00 0.07 -0.17 0.00 -0.12 -0.14 0.00 0.05 0.19 0.00 -0.01 0.26 0.00 0.14 -0.11 0.00 -0.07 -0.04 0.00 -0.13 -0.73 0.00 -0.09 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