Gaussian 09 GINC-KIMIK2026 CBGUSER 000230401 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 175.94499999999994 0 1 AuxInfo=1/0/N:6,5,8,7,1,4,3,2/CRV:3.3,4.3,6.1,7.1/rA:11BrOO1O1CCC3C3HHH/rB:;;;s1;s5;s2s3s5;s2s4s6;s5;s6;s6;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30442.inp" -scrdir="/scratch/" chk=000230401.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000230401 1 2 3 4 5 6 7 8 9 10 11 79 16 16 16 12 12 12 12 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 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 1 2 2 3 4 5 5 5 6 6 6 5 7 8 7 8 6 7 9 8 10 11 1.948 1.4109 1.4199 1.1887 1.1898 1.5241 1.531 1.1163 1.5137 1.1114 1.1138 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 1 1 1 6 6 7 5 5 5 8 8 10 2 2 3 2 2 4 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 6 7 9 7 9 9 8 10 11 10 11 11 3 5 5 4 6 6 111.6581 113.3609 108.7857 106.5162 105.3466 112.5259 110.2912 105.803 112.3226 113.8993 110.5526 110.0685 104.2778 119.7635 108.4467 131.7788 118.9141 108.7134 132.3705 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 7 7 1 1 1 7 7 7 9 9 9 1 1 6 6 9 9 5 5 10 10 11 11 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 3 5 4 6 8 10 11 8 10 11 8 10 11 2 3 2 3 2 3 2 4 2 4 2 4 -178.646 0.2851 -179.571 0.8842 -117.0692 122.2255 3.9606 1.7662 -118.9392 122.796 121.9742 1.2689 -116.996 120.5396 -60.7047 -1.3087 177.447 -122.9785 55.7772 -1.6676 178.8717 120.1819 -59.2788 -125.1485 55.3908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 65 100 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= 1406 LenP2D= 5484. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 87 RedAO= T EigKep= 4.57D-03 NBF= 87 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00695 0.02068 0.03384 0.03734 0.04726 0.05414 0.06585 0.08610 0.09178 0.10356 0.12097 0.14851 0.17199 0.23054 0.24184 0.26431 0.27149 0.29799 0.30343 0.31951 0.32162 0.32512 0.33713 0.41766 0.94301 1.05387 RFO step: Lambda=-3.32679519D-08. 1 2 3 0.00331628 0.00000519 0.00000000 0.00000923 0.00000806 0.00000806 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 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 3.84198 2.72297 2.74398 2.32374 2.32079 2.89586 2.90418 2.07452 2.89090 2.09263 2.07787 1.92273 1.94993 1.87774 1.82163 1.83389 2.02802 1.95002 1.83183 1.93213 2.00374 1.88505 1.93021 1.87813 2.13409 1.88836 2.26071 2.12062 1.89144 2.27062 -3.02015 0.11495 -3.08257 0.09000 -1.71833 2.53513 0.40462 0.31268 -1.71704 2.43563 2.47761 0.44789 -1.68262 1.80973 -1.33898 -0.27026 2.86422 -2.48392 0.65056 -0.25522 2.92090 1.80666 -1.30041 -2.42556 0.75056 0.00002 -0.00005 0.00004 0.00004 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 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 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00015 -0.00014 0.00040 0.00007 -0.00008 -0.00008 -0.00013 -0.00006 -0.00005 0.00010 -0.00008 -0.00026 -0.00036 -0.00032 0.00011 -0.00048 0.00044 0.00056 -0.00040 -0.00052 0.00042 -0.00031 0.00058 0.00018 0.00015 -0.00011 -0.00004 -0.00002 -0.00033 0.00032 0.00109 0.00133 0.00099 0.00168 0.00542 0.00627 0.00612 0.00459 0.00543 0.00529 0.00523 0.00608 0.00593 -0.00458 -0.00431 -0.00376 -0.00350 -0.00434 -0.00407 -0.00396 -0.00318 -0.00491 -0.00414 -0.00455 -0.00378 0.00009 -0.00007 0.00008 0.00002 -0.00002 -0.00007 0.00003 -0.00001 0.00001 0.00002 0.00002 0.00003 -0.00007 -0.00008 0.00002 0.00003 0.00002 0.00007 0.00002 0.00002 0.00000 0.00003 0.00000 -0.00007 0.00006 -0.00003 -0.00004 0.00001 -0.00004 0.00003 0.00006 0.00007 0.00003 -0.00011 0.00007 0.00001 0.00009 -0.00005 -0.00011 -0.00003 0.00008 0.00002 0.00010 -0.00011 -0.00011 -0.00001 0.00000 -0.00010 -0.00010 0.00010 -0.00006 0.00015 -0.00001 0.00008 -0.00008 0.00024 -0.00021 0.00048 0.00009 -0.00010 -0.00015 -0.00011 -0.00007 -0.00004 0.00011 -0.00006 -0.00024 -0.00042 -0.00040 0.00013 -0.00048 0.00047 0.00063 -0.00041 -0.00049 0.00044 -0.00028 0.00060 0.00010 0.00022 -0.00015 -0.00007 0.00001 -0.00038 0.00036 0.00115 0.00140 0.00103 0.00157 0.00549 0.00628 0.00621 0.00454 0.00533 0.00526 0.00530 0.00609 0.00602 -0.00469 -0.00442 -0.00377 -0.00350 -0.00443 -0.00416 -0.00386 -0.00324 -0.00477 -0.00415 -0.00447 -0.00385 3.84221 2.72276 2.74446 2.32383 2.32069 2.89570 2.90407 2.07445 2.89086 2.09275 2.07781 1.92249 1.94951 1.87734 1.82176 1.83341 2.02849 1.95066 1.83142 1.93164 2.00417 1.88477 1.93081 1.87823 2.13431 1.88821 2.26064 2.12062 1.89106 2.27098 -3.01900 0.11635 -3.08154 0.09157 -1.71284 2.54142 0.41083 0.31722 -1.71171 2.44089 2.48292 0.45399 -1.67660 1.80504 -1.34340 -0.27403 2.86072 -2.48835 0.64639 -0.25908 2.91766 1.80189 -1.30456 -2.43003 0.74671 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000013 0.009722 0.003317 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.745054e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 2 3 4 5 5 5 6 6 6 5 7 8 7 8 6 7 9 8 10 11 2.0331 1.4409 1.452 1.2297 1.2281 1.5324 1.5368 1.0978 1.5298 1.1074 1.0996 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 7 1 1 1 6 6 7 5 5 5 8 8 10 2 2 3 2 2 4 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 6 7 9 7 9 9 8 10 11 10 11 11 3 5 5 4 6 6 110.1643 111.7229 107.5864 104.372 105.0741 116.1967 111.7282 104.9561 110.7029 114.8058 108.0053 110.5929 107.6089 122.2742 108.1952 129.5293 121.5024 108.3717 130.0968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 7 7 1 1 1 7 7 7 9 9 9 1 1 6 6 9 9 5 5 10 10 11 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 7 7 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 3 5 4 6 8 10 11 8 10 11 8 10 11 2 3 2 3 2 3 2 4 2 4 2 -173.0417 6.5863 -176.6183 5.1565 -98.4531 145.2525 23.1832 17.9151 -98.3793 139.5514 141.9568 25.6624 -96.407 103.6897 -76.7181 -15.4847 164.1075 -142.318 37.2742 -14.6232 167.3552 103.5139 -74.5078 -138.9744 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 175.94499999999994 AuxInfo=1/0/N:6,5,8,7,1,4,3,2/CRV:3.3,4.3,6.1,7.1/rA:11BrOO1O1CCC3C3HHH/rB:;;;s1;s5;s2s3s5;s2s4s6;s5;s6;s6;/rC:;;;;;;;;;;; 0.000000 3.805948 0.000000 3.360238 2.251359 0.000000 4.956638 2.250615 4.470721 0.000000 1.947959 2.387774 2.486375 3.599607 0.000000 2.910667 2.384643 3.603084 2.476762 1.524122 0.000000 2.838895 1.410857 1.188703 3.444521 1.531007 2.429415 0.000000 3.876496 1.419886 3.450294 1.189785 2.422980 1.513708 2.342064 0.000000 2.505388 3.162916 2.860544 4.355618 1.116280 2.207398 2.185274 3.219255 0.000000 3.688767 3.140976 4.320763 2.870874 2.201133 1.111418 3.199250 2.169748 2.374023 0.000000 2.855129 3.170522 4.382228 2.846085 2.222371 1.113788 3.242278 2.165382 2.971154 1.756803 0.000000 2.6058622 0.9129656 0.7258935 -10.01341 -9.97176 -1.08729 -1.04428 -0.99510 -0.82717 -0.75011 -0.67124 -0.61106 -0.55242 -0.50155 -0.46137 -0.45480 -0.42797 -0.42261 -0.41589 -0.40778 -0.36332 -0.35698 -0.31310 -0.29932 -0.28281 -0.27464 -0.25870 -0.11535 -0.08440 -0.04302 0.02037 0.02994 0.03605 0.06000 0.06841 0.08332 0.11133 0.13021 0.16560 0.19050 0.19633 0.21258 0.22214 0.26320 0.27103 0.29768 0.30767 0.31449 0.32873 0.34668 0.35979 0.37848 0.41557 0.42208 0.44886 0.46621 0.48411 0.52748 0.56284 0.62091 0.65382 0.66113 0.74622 0.75675 0.76890 0.78765 0.82440 0.87495 0.88611 0.94199 1.02099 1.07334 1.07899 1.28048 1.56302 1.62445 1.63694 6.55790 22.29368 22.40178 22.48332 22.59556 41.44703 41.48558 41.48939 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|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 -18.84813 -18.80786 -18.80693 -10.07347 -10.07228 -10.01341 -9.97176 -1.08729 -1.04428 -0.99510 -0.82717 -0.75011 -0.67124 -0.61106 -0.55242 -0.50155 -0.46137 -0.45480 -0.42797 -0.42261 -0.41589 -0.40778 -0.36332 -0.35698 -0.31310 -0.29932 -0.28281 -0.27464 -0.25870 -0.11535 -0.08440 -0.04302 0.02037 0.02994 0.03605 0.06000 0.06841 0.08332 0.11133 0.13021 0.16560 0.19050 0.19633 0.21258 0.22214 0.26320 0.27103 0.29768 0.30767 0.31449 0.32873 0.34668 0.35979 0.37848 0.41557 0.42208 0.44886 0.46621 0.48411 0.52748 0.56284 0.62091 0.65382 0.66113 0.74622 0.75675 0.76890 0.78765 0.82440 0.87495 0.88611 0.94199 1.02099 1.07334 1.07899 1.28048 1.56302 1.62445 1.63694 6.55790 22.29368 22.40178 22.48332 22.59556 41.44703 41.48558 41.48939 0.00007 0.00011 -0.00003 -0.00047 -0.00004 0.00004 -0.00026 0.00767 -0.00610 0.00178 0.34989 0.42043 -0.21256 0.10050 0.07756 0.10330 -0.03673 0.05931 0.01242 -0.08109 -0.06331 0.04345 0.01618 -0.03959 0.00066 0.00555 0.00109 0.00149 -0.00005 0.12930 0.06217 -0.10754 -0.01994 0.04198 -0.02324 -0.05638 0.00350 0.03297 0.02857 0.00850 -0.08950 -0.01645 0.00460 0.01451 0.05669 -0.05356 0.01487 -0.01080 -0.01775 -0.06172 0.00968 -0.06355 -0.03305 0.13584 0.04157 0.00422 -0.01837 -0.06576 -0.03310 0.02739 0.04775 -0.00793 -0.00847 0.04273 0.02578 -0.01268 0.02212 0.00561 -0.09061 -0.01257 0.01298 -0.07344 -0.00801 0.01447 -0.04118 0.01208 0.02053 -0.03478 -0.00423 -2.22144 0.04164 -0.02849 -0.00996 0.02761 -0.00682 0.00787 -0.01055 -0.00016 -0.00014 0.00007 0.00123 -0.00001 0.00190 0.00046 -0.00188 0.00051 -0.00130 0.19199 0.27955 -0.16886 0.08628 0.06889 0.11130 -0.04063 0.07097 0.01769 -0.10679 -0.07447 0.06255 0.01839 -0.08143 0.01543 0.00563 -0.01617 -0.00811 -0.00122 0.37950 0.16945 -0.31467 -0.10572 0.14185 -0.13812 -0.15216 0.10873 -0.02972 0.19529 -0.03239 -0.33705 -0.21111 0.01374 0.15814 0.13593 -0.35724 0.26272 -0.17049 -0.01259 -0.30868 -0.24081 -0.20847 0.08183 1.33479 -0.23606 0.12451 0.03327 -0.64157 0.68088 0.24199 0.10355 -0.04591 -0.13632 0.03464 -0.02963 -0.07553 0.20245 0.46354 -0.30108 0.01345 -0.04347 -0.37524 0.03080 -0.02398 -0.26505 0.30314 -0.06671 0.12778 0.04087 3.68209 -0.10610 0.08128 -0.03069 -0.00196 0.00907 -0.01234 0.01081 -0.00003 -0.00002 0.00004 0.00006 -0.00006 -0.00050 0.00024 -0.00261 0.00053 -0.00061 -0.06076 -0.02061 -0.01109 0.01317 0.04030 0.11606 0.01693 0.03776 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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 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S 1.21593 0.77446 1.22482 1.21157 1.21602 0.39921 0.40242 0.38731 0.02249 0.02120 0.01819 1.13246 0.85914 0.96620 0.87447 1.02772 1.18394 1.20444 0.14369 0.35457 0.44732 1.13249 0.85913 0.98451 0.82440 1.19820 1.17084 1.02988 0.28963 0.28033 0.32918 1.13249 0.85914 0.98396 0.82156 1.09875 1.26526 1.03669 0.18579 0.39709 0.33244 1.17438 0.81410 0.71837 0.79371 0.86955 0.83097 0.90253 0.11252 0.10365 0.28342 1.17420 0.81422 0.72759 0.63988 0.84327 0.91930 0.94640 0.02174 0.16928 0.23824 1.17456 0.81400 0.80652 0.20506 0.81234 0.89718 0.76813 0.04700 0.08844 0.13449 1.17458 0.81400 0.80863 0.22737 0.87455 0.83339 0.76370 0.03574 0.12408 0.13374 0.49954 0.15590 0.49989 0.21310 0.49535 0.20211 0.3457 -3.6846 2.7717 4.6236 -66.3236 -57.6373 -49.9689 -0.0679 -0.6998 0.7261 -8.3470 0.3393 8.0077 -0.0679 -0.6998 0.7261 -39.8391 41.6146 11.7131 -25.8242 7.6650 5.2901 -17.1762 14.6114 3.3366 2.5972 -949.4974 -552.3864 -117.3953 98.1561 24.5938 105.8071 4.7350 37.0043 -9.9157 -237.4967 -152.4401 -106.4319 8.2809 3.5314 35.1882 0 0 0 0 0 0 0 0 0 0 0 175.94499999999994 AuxInfo=1/0/N:6,5,8,7,1,4,3,2/CRV:3.3,4.3,6.1,7.1/rA:11BrOO1O1CCC3C3HHH/rB:;;;s1;s5;s2s3s5;s2s4s6;s5;s6;s6;/rC:;;;;;;;;;;; 0.000000 3.694742 0.000000 3.523917 2.341077 0.000000 4.710213 2.341013 4.629656 0.000000 2.033086 2.412691 2.505897 3.628627 0.000000 2.964456 2.418465 3.629895 2.503732 1.532422 0.000000 2.895404 1.440934 1.229670 3.530490 1.536825 2.436207 0.000000 3.708526 1.452049 3.535861 1.228108 2.428708 1.529798 2.372177 0.000000 2.539010 3.294038 2.798329 4.545073 1.097791 2.244718 2.194567 3.356312 0.000000 3.875357 3.018959 4.103220 2.924929 2.185046 1.107375 3.020291 2.147986 2.450486 0.000000 2.939273 3.276498 4.532822 2.803302 2.229620 1.099561 3.343801 2.175453 2.885862 1.781016 0.000000 2.1972831 0.9642791 0.7527001 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= 86 86 86 86 86 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 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= 1402 LenP2D= 5463. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 87 RedAO= T EigKep= 5.28D-03 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= 86 86 86 86 86 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 1 1 -392.604202922361 -392.382410427547 0.221792494814 -392.655285374939 -0.272874947391 -392.809146158565 -0.153860783626 -392.812588743971 -0.003442585406 -392.815667306605 -0.003078562634 -392.815820910370 -0.000153603766 -392.815860386681 -0.000039476311 -392.815869636706 -0.000009250025 -392.815870049145 -0.000000412439 -392.815870070144 -0.000000020998 -392.815870071379 -0.000000001235 -392.815870071433 -0.000000000054 -392.815870071438 -0.000000000005 -392.815870071 14 3.828366295187e+02 -1.594513316260e+03 4.793591003978e+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. 1.36004554e-01 -1.44961777e+00 1.09045536e+00 1 2 3 4 5 6 7 8 9 10 11 35 8 8 8 6 6 6 6 1 1 1 0.015200405 -0.014343328 -0.012251968 -0.003825315 0.010064558 -0.005617078 0.058749829 0.041801537 -0.008203389 -0.070704036 -0.002417043 -0.009061703 -0.001385188 0.006307197 0.021236244 -0.007229145 -0.019668037 0.006726949 -0.037339906 -0.031101194 0.010800941 0.047017770 -0.003207753 0.008734075 -0.002049144 0.001049378 -0.009781730 0.000149466 0.004180158 -0.003306957 0.001415265 0.007334528 0.000724617 0.070704036 0.022714176 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -392.826126402473 -392.826215015158 -0.000088612685 -392.826215078309 -0.000000063151 -392.826215195288 -0.000000116979 -392.826215782101 -0.000000586812 -392.826215825840 -0.000000043739 -392.826215827899 -0.000000002059 -392.826215828198 -0.000000000299 -392.826215828218 -0.000000000020 -392.826215828222 -0.000000000004 -392.826215828 10 3.823329019804e+02 -1.583541856036e+03 4.742037716423e+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 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 -18.856347 -18.815248 -18.813819 -10.080753 -10.078496 -10.019897 -9.976350 -1.067357 -1.023593 -0.983590 -0.817296 -0.748136 -0.672881 -0.603634 -0.551933 -0.495053 -0.463954 -0.455034 -0.425744 -0.416183 -0.410941 -0.408015 -0.366508 -0.354788 -0.313356 -0.295113 -0.282496 -0.276297 -0.263648 -0.137867 -0.095678 -0.052831 0.019108 0.024901 0.031894 0.051918 0.062060 0.082949 0.103565 0.110775 0.157839 0.168675 0.186847 0.213446 0.236574 0.244502 0.264799 0.289398 0.304162 0.314896 0.330184 0.334689 0.350681 0.376229 0.415883 0.421017 0.439190 0.443458 0.477578 0.504342 0.530338 0.641495 0.649492 0.665022 0.724315 0.739971 0.772081 0.787837 0.839691 0.850786 0.883176 0.931754 1.033828 1.068399 1.107617 1.225711 1.566585 1.615070 1.641743 6.356550 22.281813 22.385461 22.476259 22.575761 41.441542 41.478796 41.483460 29.114786 29.116420 29.116454 15.956998 15.957255 15.958237 15.954946 2.464751 2.707543 2.833023 1.202535 1.023295 1.775378 1.844069 1.538923 1.125308 1.734625 1.668631 1.752331 1.963330 1.487432 2.211848 2.303440 1.477617 2.444647 1.837662 0.917116 1.306909 2.370941 1.797334 2.143333 1.995847 1.797722 0.500406 0.591682 1.365816 1.714585 1.200306 1.697735 1.628601 1.693762 1.526399 1.169667 1.639461 1.413017 2.713226 1.510110 1.670411 1.630184 1.424409 1.556709 1.684725 1.962814 1.108983 1.177513 1.817059 1.316689 2.076803 2.990841 2.547382 2.901219 2.569715 2.265083 2.280408 2.800653 2.650576 2.631028 2.610650 2.608689 2.629512 3.064148 3.030457 2.593526 3.170440 2.666701 2.757070 5.097998 5.095399 5.345597 3.119446 57.402156 57.403266 57.395804 57.375694 105.850266 105.844699 105.841527 3.823329019804D+02 PT683.500S Thu Jan 4 11:48:41 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Br O O O C C C C H H H 0.106377 -0.193945 -0.098583 -0.113165 -0.603195 -0.494117 0.252288 0.210226 0.344559 0.287017 0.302539 0.00000 -10.01990 -9.97635 -1.06736 -1.02359 -0.98359 -0.81730 -0.74814 -0.67288 -0.60363 -0.55193 -0.49505 -0.46395 -0.45503 -0.42574 -0.41618 -0.41094 -0.40802 -0.36651 -0.35479 -0.31336 -0.29511 -0.28250 -0.27630 -0.26365 -0.13787 -0.09568 -0.05283 0.01911 0.02490 0.03189 0.05192 0.06206 0.08295 0.10356 0.11078 0.15784 0.16868 0.18685 0.21345 0.23657 0.24450 0.26480 0.28940 0.30416 0.31490 0.33018 0.33469 0.35068 0.37623 0.41588 0.42102 0.43919 0.44346 0.47758 0.50434 0.53034 0.64150 0.64949 0.66502 0.72432 0.73997 0.77208 0.78784 0.83969 0.85079 0.88318 0.93175 1.03383 1.06840 1.10762 1.22571 1.56658 1.61507 1.64174 6.35655 22.28181 22.38546 22.47626 22.57576 41.44154 41.47880 41.48346 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|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 -18.85635 -18.81525 -18.81382 -10.08075 -10.07850 -10.01990 -9.97635 -1.06736 -1.02359 -0.98359 -0.81730 -0.74814 -0.67288 -0.60363 -0.55193 -0.49505 -0.46395 -0.45503 -0.42574 -0.41618 -0.41094 -0.40802 -0.36651 -0.35479 -0.31336 -0.29511 -0.28250 -0.27630 -0.26365 -0.13787 -0.09568 -0.05283 0.01911 0.02490 0.03189 0.05192 0.06206 0.08295 0.10356 0.11078 0.15784 0.16868 0.18685 0.21345 0.23657 0.24450 0.26480 0.28940 0.30416 0.31490 0.33018 0.33469 0.35068 0.37623 0.41588 0.42102 0.43919 0.44346 0.47758 0.50434 0.53034 0.64150 0.64949 0.66502 0.72432 0.73997 0.77208 0.78784 0.83969 0.85079 0.88318 0.93175 1.03383 1.06840 1.10762 1.22571 1.56658 1.61507 1.64174 6.35655 22.28181 22.38546 22.47626 22.57576 41.44154 41.47880 41.48346 0.00010 0.00010 -0.00005 -0.00050 -0.00003 0.00004 -0.00024 0.00799 -0.00509 0.00222 0.31836 0.45867 -0.20991 0.08194 0.05818 0.10267 -0.04821 0.03579 0.02403 0.00480 -0.08621 0.02301 0.01895 -0.04489 0.00081 0.00351 0.00023 0.00271 -0.00009 0.11860 0.05530 -0.09615 0.03508 -0.00220 0.00239 -0.04672 0.02013 0.01677 -0.04266 0.03184 -0.05263 -0.02497 -0.05494 -0.03043 0.06339 -0.01138 -0.03639 -0.01253 -0.05827 0.02256 -0.00866 0.04375 -0.05984 0.12775 0.05360 -0.01327 -0.02368 -0.02022 0.05879 -0.01125 -0.07355 0.02070 0.00732 0.02676 0.04499 -0.03142 -0.01083 0.00916 0.09739 -0.03676 0.01558 -0.06831 0.02734 -0.02711 -0.02046 -0.00113 0.02660 -0.03760 0.01106 -2.19795 0.04180 -0.03255 -0.00939 0.02357 -0.01047 0.01317 -0.00108 -0.00012 -0.00016 0.00002 0.00115 -0.00024 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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 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S 1.21795 0.76990 1.27391 1.22586 1.13659 0.45463 0.43354 0.34176 0.02341 0.02024 0.01806 1.13254 0.85908 0.96937 0.88832 1.01680 1.16741 1.19757 0.17915 0.34887 0.44004 1.13259 0.85905 0.98823 0.84782 1.15217 1.17894 1.02972 0.29544 0.29616 0.34808 1.13258 0.85906 0.98765 0.84446 1.06234 1.25297 1.04901 0.20547 0.40785 0.33710 1.17447 0.81409 0.72471 0.78287 0.88710 0.82304 0.85330 0.13816 0.10159 0.27048 1.17422 0.81422 0.73020 0.64124 0.83871 0.93261 0.93092 0.02542 0.20307 0.20438 1.17466 0.81402 0.80686 0.23744 0.79439 0.89036 0.74473 0.04456 0.07657 0.14560 1.17469 0.81401 0.80931 0.25921 0.85318 0.80076 0.76510 0.03231 0.12212 0.13151 0.50579 0.14943 0.50054 0.21353 0.50124 0.19162 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Br O O O C C C C H H H 0.084161 -0.199139 -0.128180 -0.138499 -0.569792 -0.494996 0.270792 0.237809 0.344773 0.285931 0.307140 0.00000 1.44949553e-01 -1.37558664e+00 1.22276970e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3684 -3.4964 3.1080 4.6925 -65.7282 -58.2341 -50.4293 -1.3021 -2.4471 -0.3990 -7.5977 -0.1036 7.7012 -1.3021 -2.4471 -0.3990 -34.9264 41.7267 24.4416 -24.6601 10.2864 12.6250 -13.4653 13.8933 6.7356 0.7921 -894.1423 -555.6241 -164.9779 67.6612 16.2553 78.5542 -30.2582 32.4722 -37.2279 -233.3316 -152.3037 -112.7092 -7.9354 1.5941 22.4985 0 -392.8262158 5.706E-9 2.806E-5 -5.6486691,-0.0770159,5.725685,-0.9680471,-1.8193881,-0.2966243 C01 [X(C4H3Br1O3)] 0.1449496 -1.3755866 1.2227697 @ 0.000009923 -0.000004730 -0.000010269 0.000072065 0.000014369 -0.000001532 0.000035100 0.000013642 0.000004498 0.000022154 -0.000001755 0.000000954 -0.000022403 0.000008405 0.000032490 0.000029273 0.000033775 -0.000005227 -0.000091818 0.000000939 -0.000011802 -0.000034201 -0.000055998 -0.000029871 0.000002214 -0.000006398 -0.000007110 -0.000011310 0.000001890 0.000002727 -0.000010998 -0.000004140 0.000025143 175.94499999999994 AuxInfo=1/0/N:6,5,8,7,1,4,3,2/CRV:3.3,4.3,6.1,7.1/rA:11BrOO1O1CCC3C3HHH/rB:;;;s1;s5;s2s3s5;s2s4s6;s5;s6;s6;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000230401 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(C4H3BrO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 175.94499999999994 0 1 AuxInfo=1/0/N:6,5,8,7,1,4,3,2/CRV:3.3,4.3,6.1,7.1/rA:11BrOO1O1CCC3C3HHH/rB:;;;s1;s5;s2s3s5;s2s4s6;s5;s6;s6;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31130.inp" -scrdir="/scratch/" chk=000230401-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 000230401 1 2 3 4 5 6 7 8 9 10 11 79 16 16 16 12 12 12 12 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 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| 0.000209 0.000057 0.008930 0.003957 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.401630e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 334.1789740573 87 199 87 29 29 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 0 175.94499999999994 AuxInfo=1/0/N:6,5,8,7,1,4,3,2/CRV:3.3,4.3,6.1,7.1/rA:11BrOO1O1CCC3C3HHH/rB:;;;s1;s5;s2s3s5;s2s4s6;s5;s6;s6;/rC:;;;;;;;;;;; 0.000000 3.694742 0.000000 3.523917 2.341076 0.000000 4.710213 2.341014 4.629656 0.000000 2.033086 2.412690 2.505897 3.628627 0.000000 2.964456 2.418465 3.629896 2.503732 1.532422 0.000000 2.895404 1.440933 1.229670 3.530490 1.536825 2.436207 0.000000 3.708525 1.452050 3.535861 1.228109 2.428707 1.529798 2.372177 0.000000 2.539011 3.294037 2.798329 4.545073 1.097791 2.244718 2.194568 3.356312 0.000000 3.875357 3.018959 4.103220 2.924929 2.185046 1.107374 3.020291 2.147986 2.450486 0.000000 2.939272 3.276498 4.532822 2.803302 2.229620 1.099561 3.343801 2.175452 2.885862 1.781017 0.000000 C4H3BrO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 175.94499999999994 AuxInfo=1/0/N:6,5,8,7,1,4,3,2/CRV:3.3,4.3,6.1,7.1/rA:11BrOO1O1CCC3C3HHH/rB:;;;s1;s5;s2s3s5;s2s4s6;s5;s6;s6;/rC:;;;;;;;;;;; 2.1972826 0.9642793 0.7527001 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= 1402 LenP2D= 5463. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 87 RedAO= T EigKep= 5.28D-03 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= 86 86 86 86 86 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 1 1 -392.606245838533 -392.230709353689 0.375536484844 -392.571060035411 -0.340350681722 -392.819861633017 -0.248801597606 -392.821474794016 -0.001613161000 -392.825656083465 -0.004181289449 -392.826094487816 -0.000438404350 -392.826192394556 -0.000097906740 -392.826212866334 -0.000020471778 -392.826213481676 -0.000000615342 -392.826213586085 -0.000000104409 -392.826213587706 -0.000000001622 -392.826213587847 -0.000000000141 -392.826213587864 -0.000000000017 -392.826213587861 0.000000000003 -392.826213588 15 3.823329668427e+02 -1.583542036689e+03 4.742038822008e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=8278149. IVT= 42463 IEndB= 42463 NGot= 939524096 MDV= 932152928 LenX= 932152928 LenY= 932144918 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= 939523895 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=8250837. 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. 33 vectors produced by pass 0 Test12= 4.67D-15 2.78D-09 XBig12= 1.16D+02 5.36D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 4.67D-15 2.78D-09 XBig12= 4.73D+01 1.70D+00. 33 vectors produced by pass 2 Test12= 4.67D-15 2.78D-09 XBig12= 2.97D-01 9.16D-02. 33 vectors produced by pass 3 Test12= 4.67D-15 2.78D-09 XBig12= 2.15D-04 1.84D-03. 30 vectors produced by pass 4 Test12= 4.67D-15 2.78D-09 XBig12= 9.16D-08 3.50D-05. 5 vectors produced by pass 5 Test12= 4.67D-15 2.78D-09 XBig12= 1.55D-11 5.26D-07. 2 vectors produced by pass 6 Test12= 4.67D-15 2.78D-09 XBig12= 2.93D-15 6.71D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 169 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 62.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 77.466 5.581 65.380 -3.725 2.046 45.322 136.416 20.604 133.592 -6.456 11.020 77.672 (Enter /mnt/data/applications/G09/g09/l716.exe) PT201.900S Thu Jan 4 11:50:05 2018 -18.85634 -18.81525 -18.81382 -10.08075 -10.07850 -10.01990 -9.97635 -1.06735 -1.02359 -0.98359 -0.81730 -0.74813 -0.67288 -0.60363 -0.55193 -0.49505 -0.46395 -0.45503 -0.42574 -0.41618 -0.41094 -0.40801 -0.36650 -0.35479 -0.31335 -0.29511 -0.28249 -0.27629 -0.26365 -0.13787 -0.09568 -0.05283 0.01910 0.02492 0.03190 0.05193 0.06206 0.08294 0.10357 0.11078 0.15782 0.16869 0.18685 0.21344 0.23651 0.24450 0.26480 0.28942 0.30416 0.31488 0.33016 0.33471 0.35068 0.37623 0.41591 0.42100 0.43921 0.44348 0.47759 0.50434 0.53035 0.64150 0.64949 0.66503 0.72430 0.73999 0.77207 0.78782 0.83969 0.85077 0.88316 0.93175 1.03383 1.06839 1.10763 1.22571 1.56659 1.61506 1.64175 6.35659 22.28181 22.38546 22.47626 22.57576 41.44155 41.47880 41.48346 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Br O O O C C C C H H H 0.084169 -0.199105 -0.128179 -0.138480 -0.569696 -0.495117 0.270755 0.237780 0.344757 0.285960 0.307156 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 Br O O O C C C C 0.084169 -0.199105 -0.128179 -0.138480 -0.224939 0.097999 0.270755 0.237780 0.00000 6.04956692e-01 -9.05056233e-01 1.49112588e+00 7.74661010e+01 5.58066469e+00 6.53800241e+01 -3.72457458e+00 2.04623882e+00 4.53215011e+01 -7.2363 -0.0005 0.0006 0.0007 5.1639 9.0504 50.2870 136.3609 154.4341 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 50.1952 136.3583 154.4319 265.7332 361.9802 470.1786 506.0667 546.7058 587.0105 652.5111 697.8889 777.5751 814.4764 931.3371 1004.4920 1024.0042 1101.7332 1146.9209 1191.9771 1244.7459 1291.7274 1427.1074 1708.5123 1779.9871 3012.3081 3115.4590 3130.5393 7.5792 15.8524 15.1548 3.2481 12.2164 4.3287 3.5106 5.6095 10.2272 7.0486 5.7464 8.6003 11.3769 2.2930 3.2733 2.6311 3.8698 1.2839 1.2118 1.6319 1.4583 1.0744 12.8466 12.7062 1.0678 1.0951 1.0890 0.0113 0.1737 0.2129 0.1351 0.9431 0.5638 0.5297 0.9878 2.0763 1.7682 1.6490 3.0637 4.4466 1.1719 1.9459 1.6255 2.7675 0.9951 1.0144 1.4897 1.4337 1.2892 22.0941 23.7191 5.7087 6.2623 6.2880 3.3995 1.8193 2.0548 6.3225 10.5458 12.7534 1.6637 22.4497 3.4951 71.5915 2.4738 9.4886 244.0737 50.3240 104.9815 116.9768 102.6962 25.7057 11.5831 4.2631 2.6217 28.8689 495.4894 99.3754 0.9332 0.1931 1.1975 35 8 8 8 6 6 6 6 1 1 1 0.12 0.06 0.05 -0.13 0.01 0.05 0.06 -0.11 -0.12 -0.35 0.13 0.16 -0.04 -0.12 -0.11 0.00 -0.17 -0.22 -0.03 -0.08 -0.07 -0.18 0.01 0.01 -0.15 -0.15 -0.04 0.15 -0.46 -0.15 0.02 -0.12 -0.54 -0.03 0.02 0.01 -0.38 0.21 0.56 0.33 -0.12 -0.39 0.26 -0.13 -0.33 -0.03 -0.02 0.01 0.00 -0.05 0.01 -0.02 0.01 0.04 -0.02 -0.01 0.06 -0.03 -0.04 0.02 0.03 -0.08 0.02 0.01 -0.04 -0.04 -0.16 0.18 -0.02 0.32 -0.17 -0.17 0.47 -0.28 -0.11 -0.06 0.04 0.04 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