Gaussian 09 GINC-KIMIK2033 CBGUSER 000102860 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 159.94559999999996 0 1 AuxInfo=1/0/N:6,5,4,7,1,2,3/CRV:4.3,7.1/rA:14BrOO1CCCC3HHHHHHH/rB:;;s1;s4;s4;s2s3s5;s4;s5;s5;s6;s6;s6;s2;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19812.inp" -scrdir="/scratch/" chk=000102860.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 000102860 1 2 3 4 5 6 7 8 9 10 11 12 13 14 79 16 16 12 12 12 12 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 2 3 4 4 4 5 5 5 6 6 6 4 7 14 7 5 6 8 7 9 10 11 12 13 1.9641 1.3577 0.981 1.2218 1.5273 1.5225 1.095 1.5098 1.0964 1.0976 1.0959 1.0944 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 1 1 1 5 5 6 4 4 4 7 7 9 4 4 4 11 11 12 2 2 3 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 14 5 6 8 6 8 8 7 9 10 9 10 10 11 12 13 12 13 13 3 5 5 111.8824 108.3237 107.9854 105.5407 113.2104 111.1761 110.243 112.5541 110.9747 109.6129 107.1977 108.8087 107.5294 111.0717 111.2402 111.5785 107.3515 107.5377 107.8647 123.6997 110.1781 126.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 1 1 1 6 6 6 8 8 8 1 1 1 5 5 5 8 8 8 4 4 9 9 10 10 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 3 5 7 9 10 7 9 10 7 9 10 11 12 13 11 12 13 11 12 13 2 3 2 3 2 3 -0.6301 -179.0086 -175.2864 -55.148 63.4748 64.9828 -174.8788 -56.256 -59.7574 60.3811 179.0038 57.2346 176.7501 -62.7422 177.1589 -63.3256 57.1821 -57.5969 61.9185 -177.5738 -150.1079 31.5616 87.5967 -90.7338 -28.4112 153.2583 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 71 100 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 14 14 14 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= 1540 NPrTT= 7534 LenC2= 1521 LenP2D= 5752. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T EigKep= 5.05D-03 NBF= 85 NBsUse= 85 1.00D-06 EigRej= -1.00D+00 NBFU= 85 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00394 0.00474 0.02262 0.03658 0.03979 0.04470 0.05147 0.05350 0.05553 0.05860 0.09400 0.09965 0.12940 0.13689 0.15561 0.16027 0.16175 0.16555 0.17513 0.20844 0.23419 0.24445 0.26722 0.29829 0.30757 0.33395 0.33980 0.34139 0.34187 0.34272 0.34489 0.34744 0.46925 0.50992 0.84927 RFO step: Lambda=-6.61462280D-09. 1 2 0.00024313 0.00000004 0.00000004 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 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 3.88709 2.64500 1.88239 2.36338 2.90574 2.88892 2.08086 2.87529 2.09042 2.08798 2.08273 2.09103 2.08620 1.91006 1.86621 1.90229 1.79698 2.00194 1.93660 1.94620 1.95636 1.93439 1.93895 1.87478 1.90289 1.85240 1.93985 1.89732 1.94244 1.88784 1.89277 1.90255 2.13393 1.92812 2.22098 0.01053 -3.11362 -2.96408 -0.86960 1.18536 1.20794 -2.98076 -0.92580 -1.01686 1.07762 3.13258 1.00943 3.08532 -1.10225 3.10064 -1.10665 0.98896 -0.96263 1.11327 -3.07431 -3.00252 0.15760 1.15176 -1.97130 -0.84837 2.31175 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00005 0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00001 -0.00008 -0.00002 0.00004 0.00001 0.00001 0.00004 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00004 -0.00003 0.00007 0.00001 -0.00007 -0.00012 -0.00005 -0.00007 -0.00012 -0.00006 -0.00005 -0.00010 -0.00004 0.00002 0.00001 0.00001 0.00004 0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00042 0.00036 0.00048 0.00042 0.00042 0.00036 -0.00002 -0.00005 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00008 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00004 0.00002 0.00002 -0.00004 0.00003 0.00002 0.00001 -0.00010 0.00005 0.00004 -0.00002 0.00003 0.00006 0.00001 -0.00007 -0.00001 -0.00003 -0.00003 0.00008 -0.00005 -0.00003 -0.00005 0.00004 0.00012 0.00004 0.00006 0.00015 0.00007 0.00005 0.00013 0.00006 0.00015 0.00012 0.00013 0.00016 0.00013 0.00014 0.00014 0.00011 0.00012 0.00004 0.00002 -0.00002 -0.00005 -0.00004 -0.00007 -0.00001 -0.00005 0.00000 0.00003 0.00000 -0.00001 -0.00002 -0.00010 0.00001 -0.00002 0.00001 0.00000 -0.00002 -0.00006 0.00004 -0.00004 0.00003 0.00000 -0.00006 0.00003 -0.00006 0.00000 -0.00006 0.00006 0.00005 0.00002 0.00003 0.00005 0.00001 -0.00007 0.00001 -0.00003 -0.00003 0.00012 -0.00009 0.00005 -0.00004 -0.00003 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00003 0.00001 0.00017 0.00013 0.00014 0.00019 0.00016 0.00016 0.00014 0.00011 0.00011 0.00046 0.00037 0.00047 0.00037 0.00038 0.00029 3.88708 2.64495 1.88239 2.36341 2.90574 2.88892 2.08084 2.87520 2.09043 2.08796 2.08275 2.09103 2.08619 1.91000 1.86625 1.90225 1.79701 2.00194 1.93654 1.94623 1.95630 1.93439 1.93889 1.87484 1.90294 1.85242 1.93988 1.89737 1.94245 1.88777 1.89278 1.90252 2.13390 1.92824 2.22090 0.01058 -3.11366 -2.96411 -0.86960 1.18535 1.20793 -2.98074 -0.92579 -1.01687 1.07764 3.13259 1.00960 3.08545 -1.10211 3.10084 -1.10649 0.98912 -0.96248 1.11337 -3.07420 -3.00206 0.15797 1.15223 -1.97093 -0.84799 2.31204 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000007 0.000830 0.000243 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.562153e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 2 3 4 4 4 5 5 5 6 6 6 4 7 14 7 5 6 8 7 9 10 11 12 13 2.057 1.3997 0.9961 1.2506 1.5377 1.5288 1.1011 1.5215 1.1062 1.1049 1.1021 1.1065 1.104 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 7 1 1 1 5 5 6 4 4 4 7 7 9 4 4 4 11 11 12 2 2 3 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 14 5 6 8 6 8 8 7 9 10 9 10 10 11 12 13 12 13 13 3 5 5 109.4381 106.9259 108.9933 102.9596 114.7025 110.959 111.5091 112.0911 110.8325 111.0936 107.4169 109.0274 106.1347 111.1452 108.7084 111.2936 108.1653 108.4478 109.0081 122.2652 110.4732 127.2529 -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 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 14 14 1 1 1 6 6 6 8 8 8 1 1 1 5 5 5 8 8 8 4 4 9 9 10 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 3 5 7 9 10 7 9 10 7 9 10 11 12 13 11 12 13 11 12 13 2 3 2 3 2 0.6033 -178.3974 -169.8293 -49.8244 67.9161 69.2101 -170.785 -53.0445 -58.262 61.7429 179.4834 57.8358 176.7758 -63.1544 177.6537 -63.4064 56.6634 -55.1545 63.7854 -176.1447 -172.0317 9.0299 65.9911 -112.9473 -48.6081 -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 0 159.94559999999996 AuxInfo=1/0/N:6,5,4,7,1,2,3/CRV:4.3,7.1/rA:14BrOO1CCCC3HHHHHHH/rB:;;s1;s4;s4;s2s3s5;s4;s5;s5;s6;s6;s6;s2;/rC:;;;;;;;;;;;;;; 0.000000 5.162770 0.000000 4.801316 2.275243 0.000000 1.964124 3.647458 2.918610 0.000000 2.841952 2.353078 2.438476 1.527316 0.000000 2.832409 4.039641 3.354821 1.522511 2.546295 0.000000 4.245291 1.357658 1.221794 2.526112 1.509834 3.094661 0.000000 2.491808 4.098258 2.761559 1.094954 2.177117 2.161155 2.795068 0.000000 2.963221 2.812411 2.936047 2.175689 1.096403 3.494158 2.112011 2.533383 0.000000 3.023243 2.410948 3.249775 2.159370 1.097618 2.765616 2.133769 3.077741 1.769689 0.000000 2.972098 5.113653 4.177691 2.172262 3.496557 1.095868 4.094139 2.498783 4.326483 3.762482 0.000000 3.835794 3.724512 2.808871 2.173230 2.842579 1.094368 2.814463 2.527715 3.856915 3.160968 1.764625 0.000000 3.032467 4.096792 4.000060 2.178619 2.801172 1.095919 3.465067 3.081617 3.786970 2.570284 1.767982 1.770458 0.000000 6.052474 0.980989 2.403546 4.411567 3.233055 4.680375 1.948934 4.728516 3.664076 3.374079 5.721800 4.166259 4.798670 0.000000 4.2545854 0.7245408 0.6814014 -9.89957 -1.05137 -0.96592 -0.78892 -0.71470 -0.66807 -0.59898 -0.53377 -0.47121 -0.45542 -0.43005 -0.40872 -0.39508 -0.37660 -0.35090 -0.33364 -0.33036 -0.32012 -0.29504 -0.25358 -0.24483 -0.24112 -0.05768 -0.03789 0.02845 0.03560 0.04065 0.05630 0.10226 0.11587 0.11910 0.15021 0.15365 0.17011 0.17801 0.18818 0.19448 0.21077 0.24418 0.26773 0.28123 0.28143 0.31275 0.34256 0.36156 0.37907 0.39888 0.40478 0.43630 0.43984 0.45304 0.47221 0.49353 0.51950 0.58978 0.63228 0.67156 0.70237 0.76629 0.80686 0.83845 0.89366 0.93655 0.94190 1.00515 1.04637 1.08888 1.10702 1.13329 1.21907 1.30335 1.55609 1.67340 6.91616 22.36483 22.49509 22.61871 22.63291 41.43696 41.52078 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 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 -18.82614 -18.77833 -10.05116 -9.96604 -9.92926 -9.89957 -1.05137 -0.96592 -0.78892 -0.71470 -0.66807 -0.59898 -0.53377 -0.47121 -0.45542 -0.43005 -0.40872 -0.39508 -0.37660 -0.35090 -0.33364 -0.33036 -0.32012 -0.29504 -0.25358 -0.24483 -0.24112 -0.05768 -0.03789 0.02845 0.03560 0.04065 0.05630 0.10226 0.11587 0.11910 0.15021 0.15365 0.17011 0.17801 0.18818 0.19448 0.21077 0.24418 0.26773 0.28123 0.28143 0.31275 0.34256 0.36156 0.37907 0.39888 0.40478 0.43630 0.43984 0.45304 0.47221 0.49353 0.51950 0.58978 0.63228 0.67156 0.70237 0.76629 0.80686 0.83845 0.89366 0.93655 0.94190 1.00515 1.04637 1.08888 1.10702 1.13329 1.21907 1.30335 1.55609 1.67340 6.91616 22.36483 22.49509 22.61871 22.63291 41.43696 41.52078 0.00002 0.00000 -0.00037 0.00003 -0.00018 -0.00030 0.00085 0.00154 0.33965 0.40252 -0.23926 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0.23886 -0.09756 -0.06145 -0.11450 -0.07889 0.01427 0.01654 0.00000 0.00007 -0.00017 -0.00024 -0.00006 -0.00048 0.00081 0.00004 0.03036 -0.01453 0.09579 -0.06205 -0.07144 -0.03510 0.00235 0.00535 -0.15384 0.10018 -0.05337 0.10223 0.00689 0.05004 0.16923 0.03047 0.02044 0.05834 0.00221 -0.03016 0.05591 -0.00748 -0.00512 -0.00365 0.02771 -0.03412 0.00573 0.03235 -0.08056 0.04783 -0.01989 0.05633 0.04062 -0.04700 -0.10343 0.01742 -0.06663 -0.01273 -0.06871 0.08200 0.02660 -0.00214 -0.02265 -0.02077 0.00698 -0.04710 -0.01381 0.03301 0.01792 0.04183 0.06187 -0.02001 0.02487 -0.27390 -0.05025 0.07995 -0.00708 0.08410 -0.01823 -0.08291 0.00885 0.00204 0.45522 0.78169 0.76297 0.72922 -0.49412 -0.09492 -0.14456 -0.06670 0.13309 0.01294 0.01693 0.01511 0.00258 -0.00224 -0.00580 0.00025 -0.00033 0.00043 0.00006 -0.00074 0.00434 0.00070 0.01100 -0.00585 0.00076 0.01001 -0.01198 -0.02960 -0.02375 -0.00416 0.02127 -0.08087 0.05368 -0.03024 0.07229 -0.00072 0.03814 0.12232 -0.01752 0.01677 0.08521 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0.04084 0.01240 -0.01510 -0.00068 -0.11211 0.02435 0.01308 0.13341 0.00404 0.04292 -0.38733 0.18477 0.28298 0.77876 0.10275 -0.97210 -0.06971 -0.62871 0.18447 0.04812 0.03698 0.05096 0.00741 0.02152 0.01014 0.00472 0.00174 0.00256 -0.00004 0.00016 -0.00025 0.00015 -0.00015 0.00403 0.00099 -0.00154 0.00185 0.00359 0.00717 -0.01049 -0.02439 0.03284 0.00606 -0.00770 0.01970 0.03754 0.10295 -0.03010 0.06347 0.12048 -0.09814 -0.02055 -0.04928 -0.00272 0.02522 -0.04699 -0.05897 -0.02189 0.07216 -0.17478 0.15167 -0.36039 -0.64972 0.49208 0.37734 -0.54130 -0.84791 -0.34925 -1.61136 -1.31264 0.23627 0.20221 -0.09763 0.44311 0.54668 -0.22108 -0.17490 0.14563 0.01373 -0.09484 -0.15959 0.00931 -0.66809 0.52078 0.21722 0.50999 0.49658 -0.04067 -0.06735 -0.14306 0.21381 -0.20569 0.26412 -0.58019 -0.91505 0.96349 0.21098 -1.18777 -1.01585 -0.31591 2.03678 0.06532 0.36150 -0.26151 -0.25902 -0.12661 0.17648 -0.01868 -0.09511 -0.13655 -0.05904 -0.00902 -0.01418 0.00031 -0.00003 0.00037 0.00002 0.00007 -0.00001 0.09106 -0.09031 -0.01979 0.06712 0.06947 0.18028 -0.10405 -0.05737 -0.01635 -0.06865 0.00117 -0.04431 -0.06282 -0.10655 0.05664 0.03290 0.04631 0.00167 -0.00881 -0.00897 0.01752 -0.01539 0.02694 0.17550 0.02844 -0.03513 -0.06912 0.01622 0.02028 0.03652 0.01875 -0.04801 -0.04586 0.05456 0.05755 -0.04109 -0.01446 0.01470 0.03139 0.02634 0.01879 0.00489 0.06569 -0.07272 -0.02904 0.06599 -0.06160 0.04369 0.05286 0.05982 0.03696 0.16128 0.01702 -0.16321 0.12118 0.17590 -0.36480 -0.16450 0.44985 0.13970 0.21444 0.73683 0.45845 0.70846 -0.10190 -0.01684 -0.14808 0.36528 0.08175 -0.06949 -0.49552 0.39203 0.00228 -0.01412 0.00572 -0.00025 0.00133 -0.02537 0.01074 0.00041 -0.00007 -0.00060 0.00030 0.00157 0.00013 0.00799 0.00842 -0.01027 0.02801 0.02747 0.08302 -0.05771 -0.03824 -0.01459 -0.02691 0.01053 -0.03653 -0.04724 -0.06758 0.05524 0.03149 0.03580 0.00454 -0.00058 -0.01297 0.04083 -0.04126 0.10083 1.23813 0.19267 -0.25611 -0.56738 -0.02554 0.04562 0.50568 0.04439 -0.47156 -0.38820 0.59021 0.43046 0.00071 -0.05647 -0.15502 0.02481 0.17159 0.09410 -0.11009 -0.04888 -0.84705 0.00525 0.07151 0.13978 0.20612 0.28843 0.23482 0.01789 0.08935 0.30472 0.12191 0.01818 0.16897 0.38860 0.62074 -1.62898 -0.20437 -1.07144 -0.89375 0.02654 -0.04850 0.32112 -0.28228 0.00226 0.08685 0.11790 -0.67428 0.28144 -0.34084 -0.24539 0.00583 -0.04451 0.04734 -0.05018 -0.00558 0.00073 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 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 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 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.21237 0.76968 1.05354 1.25317 1.36075 0.26790 0.44590 0.54469 0.02463 0.02977 0.03253 1.13231 0.85942 0.95423 0.86507 1.02949 1.22870 1.21665 0.21560 0.44858 0.44143 1.13249 0.85920 0.97545 0.83610 1.28424 1.05123 1.06368 0.42529 0.26699 0.32339 1.17445 0.81412 0.72568 0.73338 0.75399 0.85365 0.95849 0.08808 0.10569 0.25469 1.17421 0.81415 0.73114 0.61909 0.84073 0.90699 0.96006 0.04427 0.13739 0.19834 1.17421 0.81434 0.72674 0.67721 0.94356 0.89391 0.89263 0.23465 0.14412 0.15381 1.17460 0.81399 0.81255 0.19917 0.88695 0.81051 0.76330 0.11409 0.12497 0.12604 0.51358 0.17093 0.50802 0.21311 0.50764 0.22793 0.51136 0.24032 0.51222 0.23853 0.51126 0.25208 0.47766 0.14099 1.8768 -0.0192 1.1775 2.2157 -51.0927 -53.0699 -52.7243 3.6676 1.9017 -3.0278 1.2030 -0.7743 -0.4287 3.6676 1.9017 -3.0278 132.8322 -20.0748 3.0197 22.2554 -6.4629 11.3938 27.0194 -5.6659 0.9178 -6.1227 -1138.3314 -282.0455 -156.5364 56.1350 5.8533 53.9716 7.4350 -20.2917 11.9504 -260.8044 -244.7751 -75.1023 -4.3928 -6.8173 20.4689 0 0 0 0 0 0 0 0 0 0 0 0 0 0 159.94559999999996 AuxInfo=1/0/N:6,5,4,7,1,2,3/CRV:4.3,7.1/rA:14BrOO1CCCC3HHHHHHH/rB:;;s1;s4;s4;s2s3s5;s4;s5;s5;s6;s6;s6;s2;/rC:;;;;;;;;;;;;;; 0.000000 5.294120 0.000000 4.887941 2.322106 0.000000 2.056961 3.762274 2.895032 0.000000 2.904672 2.400823 2.486564 1.537652 0.000000 2.935138 4.374088 3.251704 1.528753 2.581898 0.000000 4.319588 1.399673 1.250649 2.537560 1.521540 3.175247 0.000000 2.541559 4.117345 2.793760 1.101143 2.188193 2.187239 2.790804 0.000000 2.952413 2.682010 3.120087 2.190413 1.106205 3.526639 2.132222 2.554407 0.000000 3.135560 2.573403 3.232519 2.192736 1.104911 2.810072 2.152231 3.108881 1.767439 0.000000 3.073926 5.426215 4.070059 2.183433 3.532274 1.102135 4.162928 2.516340 4.354314 3.820531 0.000000 3.933226 4.065379 2.616331 2.155612 2.849754 1.106527 2.868729 2.536060 3.878412 3.167291 1.788718 0.000000 3.128807 4.523871 3.897584 2.186689 2.836661 1.103972 3.568058 3.107252 3.806100 2.615660 1.789832 1.799693 0.000000 6.172226 0.996119 2.401748 4.496232 3.273211 4.981475 1.969598 4.716468 3.573114 3.515039 6.002985 4.477746 5.200235 0.000000 3.9847247 0.7076906 0.6395333 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= 85 85 85 85 85 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 1540 NPrTT= 7534 LenC2= 1520 LenP2D= 5725. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T EigKep= 5.11D-03 NBF= 85 NBsUse= 85 1.00D-06 EigRej= -1.00D+00 NBFU= 85 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= 85 85 85 85 85 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -319.887527389465 -319.858020684340 0.029506705125 -320.011433521986 -0.153412837646 -319.942901176177 0.068532345809 -320.064196836085 -0.121295659909 -320.082257729119 -0.018060893034 -320.082358439468 -0.000100710349 -320.082404667700 -0.000046228232 -320.082406698505 -0.000002030805 -320.082406776916 -0.000000078411 -320.082406785226 -0.000000008311 -320.082406785445 -0.000000000219 -320.082406785449 -0.000000000004 -320.082406785454 -0.000000000004 -320.082406785 14 3.101418177387e+02 -1.313515757795e+03 3.984057853549e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7629679. IVT= 41273 IEndB= 41273 NGot= 939524096 MDV= 932801484 LenX= 932801484 LenY= 932793818 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= 3655 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 7.38383858e-01 -7.54317635e-03 4.63269484e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 8 8 6 6 6 6 1 1 1 1 1 1 1 -0.020887821 0.013928773 -0.002352835 0.010910196 0.018309554 0.020177372 0.011973217 -0.036108136 -0.025824398 0.013628665 -0.012270017 0.000060130 -0.002215173 0.001178375 0.005218127 -0.002348734 -0.003870575 0.003190572 -0.024842776 0.018212032 0.006216526 0.000847089 -0.000536306 -0.004383965 -0.001264398 0.005176911 -0.003997510 -0.000085054 0.003592178 0.002404727 -0.003661512 -0.002609072 -0.001347016 0.007303499 -0.003448876 -0.002175189 -0.000830312 0.003527266 0.004806994 0.011473114 -0.005082105 -0.001993535 0.036108136 0.011309765 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -320.088494840949 -320.088511365989 -0.000016525040 -320.088511320368 0.000000045621 -320.088511425324 -0.000000104956 -320.088511469668 -0.000000044344 -320.088511471812 -0.000000002144 -320.088511471898 -0.000000000086 -320.088511471909 -0.000000000011 -320.088511471907 0.000000000001 -320.088511472 9 3.097432962352e+02 -1.303492939972e+03 3.936598366526e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7629679. IVT= 41273 IEndB= 41273 NGot= 939524096 MDV= 932801484 LenX= 932801484 LenY= 932793818 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= 3655 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 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 -18.826975 -18.785639 -10.057829 -9.975031 -9.939725 -9.903941 -1.034387 -0.954719 -0.777079 -0.710749 -0.668598 -0.589989 -0.530803 -0.469375 -0.451293 -0.431080 -0.401812 -0.396195 -0.374971 -0.352154 -0.335313 -0.331970 -0.314970 -0.292711 -0.254440 -0.244584 -0.242362 -0.069772 -0.061202 0.023856 0.035505 0.040144 0.051241 0.094803 0.110507 0.116119 0.139265 0.153513 0.161705 0.167168 0.184930 0.189487 0.205599 0.227371 0.261631 0.274877 0.284006 0.310124 0.329987 0.356056 0.380324 0.389087 0.401710 0.424170 0.436606 0.456533 0.474684 0.477264 0.512219 0.593788 0.630818 0.648461 0.693823 0.775489 0.787423 0.839828 0.877993 0.923700 0.942913 1.018949 1.042026 1.083704 1.095298 1.122505 1.203229 1.309127 1.546130 1.669706 6.601060 22.348723 22.480845 22.611753 22.619531 41.434830 41.510716 29.116058 29.117137 15.958241 15.960813 15.955283 15.956469 2.511874 2.853797 1.126309 1.027582 1.350438 1.699159 1.497665 1.469582 1.151809 2.173133 1.428357 1.131112 1.413710 2.122100 1.316302 1.141540 1.114504 2.377539 2.007207 0.778167 1.115760 2.173045 1.473979 1.461033 0.329480 0.351769 0.574260 1.163444 1.026603 1.247630 2.235419 1.082305 1.264773 1.378304 1.196855 1.197160 1.272577 1.515305 1.364449 1.592200 1.373809 1.265768 1.363045 2.151965 1.906479 1.923215 1.330537 1.855584 2.278805 1.198159 2.659804 1.676085 1.879740 2.634740 2.473387 2.355330 2.384099 2.676061 2.847228 2.743233 3.023210 2.992649 2.931128 2.878498 2.650787 2.608602 2.624535 2.614559 2.559667 2.761467 4.861730 5.197164 3.146612 57.397930 57.406717 57.393077 57.372439 105.854773 105.842571 3.097432962352D+02 PT439.700S 2017-07-30T11:50:40.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br O O C C C C H H H H H H H 0.005065 -0.391471 -0.218047 -0.462222 -0.426365 -0.655155 0.173817 0.315496 0.278868 0.264430 0.248318 0.249254 0.236664 0.381348 0.00000 -9.90394 -1.03439 -0.95472 -0.77708 -0.71075 -0.66860 -0.58999 -0.53080 -0.46938 -0.45129 -0.43108 -0.40181 -0.39619 -0.37497 -0.35215 -0.33531 -0.33197 -0.31497 -0.29271 -0.25444 -0.24458 -0.24236 -0.06977 -0.06120 0.02386 0.03551 0.04014 0.05124 0.09480 0.11051 0.11612 0.13927 0.15351 0.16171 0.16717 0.18493 0.18949 0.20560 0.22737 0.26163 0.27488 0.28401 0.31012 0.32999 0.35606 0.38032 0.38909 0.40171 0.42417 0.43661 0.45653 0.47468 0.47726 0.51222 0.59379 0.63082 0.64846 0.69382 0.77549 0.78742 0.83983 0.87799 0.92370 0.94291 1.01895 1.04203 1.08370 1.09530 1.12250 1.20323 1.30913 1.54613 1.66971 6.60106 22.34872 22.48084 22.61175 22.61953 41.43483 41.51072 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 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 -18.82698 -18.78564 -10.05783 -9.97503 -9.93973 -9.90394 -1.03439 -0.95472 -0.77708 -0.71075 -0.66860 -0.58999 -0.53080 -0.46938 -0.45129 -0.43108 -0.40181 -0.39619 -0.37497 -0.35215 -0.33531 -0.33197 -0.31497 -0.29271 -0.25444 -0.24458 -0.24236 -0.06977 -0.06120 0.02386 0.03551 0.04014 0.05124 0.09480 0.11051 0.11612 0.13927 0.15351 0.16171 0.16717 0.18493 0.18949 0.20560 0.22737 0.26163 0.27488 0.28401 0.31012 0.32999 0.35606 0.38032 0.38909 0.40171 0.42417 0.43661 0.45653 0.47468 0.47726 0.51222 0.59379 0.63082 0.64846 0.69382 0.77549 0.78742 0.83983 0.87799 0.92370 0.94291 1.01895 1.04203 1.08370 1.09530 1.12250 1.20323 1.30913 1.54613 1.66971 6.60106 22.34872 22.48084 22.61175 22.61953 41.43483 41.51072 0.00001 -0.00002 -0.00035 0.00004 -0.00016 -0.00030 0.00078 0.00142 0.29932 0.44748 -0.23597 -0.11208 -0.11152 -0.07910 0.01990 -0.02276 -0.00686 0.07012 -0.05182 -0.00421 -0.00723 -0.01286 -0.05560 -0.00418 0.00396 0.00182 0.00134 0.04836 -0.16253 0.01177 0.00948 -0.00798 -0.01460 0.08099 0.02265 0.00273 0.02546 0.02465 -0.00377 0.04430 -0.01293 -0.02265 0.04785 -0.02725 0.02067 -0.00807 0.04473 0.05181 -0.01147 0.05182 -0.05122 -0.09034 0.13396 -0.04168 0.00631 -0.01154 -0.03730 0.00247 0.02291 -0.02534 -0.06226 -0.10156 -0.00335 -0.00175 0.03136 0.05156 -0.02880 -0.03701 -0.02101 -0.02636 0.00600 -0.03545 -0.00296 -0.02523 0.02546 0.05936 -0.00449 -0.00825 -2.22489 0.04684 0.00623 0.02150 0.01438 0.00248 0.00126 0.00035 -0.00005 0.00114 0.00166 0.00007 0.00080 -0.00107 0.00379 0.16332 0.29497 -0.17020 -0.09021 -0.11352 -0.08492 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-0.09431 -0.02284 -0.01694 -0.00271 0.00617 0.00803 -0.03063 -0.00969 0.01209 -0.02207 -0.00627 0.01160 -0.05987 0.05131 0.01385 -0.04315 -0.10368 0.01168 -0.11306 -0.01895 -0.03579 -0.07798 -0.00664 -0.03914 0.01979 -0.04464 0.03335 0.00087 -0.05247 -0.03913 -0.03845 -0.02259 -0.06104 -0.03333 -0.00140 0.03662 0.03738 -0.04340 -0.03197 -0.05049 -0.07431 0.02558 0.18330 0.03756 0.01620 -0.38599 0.24655 0.16545 -0.71030 -0.07637 -0.88613 0.52562 -0.63051 0.17154 0.02514 -0.03637 0.03862 0.00559 0.02057 0.00957 0.00358 0.00061 0.00273 -0.00027 0.00019 -0.00010 0.00021 -0.00009 0.00381 0.00182 -0.00528 0.00244 0.00546 0.00898 -0.01372 -0.02485 0.03112 -0.00518 0.01374 -0.05614 0.00113 0.09299 -0.05487 0.05221 0.14073 -0.07141 -0.01389 -0.04891 -0.00567 0.02444 -0.02604 -0.04592 0.01752 0.08661 -0.17056 0.18495 -0.29605 -0.72101 0.16195 -0.10199 -0.61343 -0.93296 -0.29156 -1.97806 -0.37984 0.31562 -0.40518 -0.04472 0.21602 0.58536 -0.18425 0.28596 -0.08006 -0.05529 0.18005 -0.05476 0.23139 -0.61596 -0.45219 -0.30222 0.01123 0.65797 0.01665 -0.09372 -0.03798 -0.25591 0.22880 0.29269 -0.50139 -0.78477 0.69404 -1.25872 0.25141 1.13629 0.28302 1.79181 -0.99037 0.43127 -0.13878 -0.08163 0.29430 0.16624 -0.01926 -0.09073 -0.13147 -0.04900 0.00491 -0.02758 0.00032 -0.00001 0.00034 0.00002 0.00007 0.00000 0.08984 -0.09220 -0.02246 0.05540 0.06179 0.16595 -0.11347 -0.07934 0.01034 0.07094 0.05508 -0.02236 -0.05855 -0.12388 0.00386 0.02766 0.04182 0.00453 -0.00635 -0.01024 0.01228 -0.00867 0.02776 0.18555 0.02440 -0.03633 -0.06302 0.02230 -0.00082 0.04090 -0.04922 -0.04905 0.01036 -0.07105 0.01022 0.03816 -0.01779 0.02910 0.02612 0.00864 0.03641 -0.01616 -0.05589 0.02234 -0.09943 0.01838 -0.00291 0.04101 0.05504 -0.04621 -0.11625 0.04972 0.14747 -0.12310 0.10166 0.12446 0.43126 0.15500 0.36497 0.01943 0.63383 0.23705 -0.58030 -0.71376 -0.36788 0.14186 -0.15926 -0.12470 0.02988 0.08007 -0.47339 -0.41957 0.00302 -0.01405 0.00439 -0.00086 0.00081 -0.02583 0.01209 0.00041 -0.00004 -0.00050 0.00048 0.00159 0.00023 0.00959 0.00357 -0.01289 0.02506 0.02582 0.07692 -0.06144 -0.05274 0.00616 0.03289 0.03581 -0.02426 -0.04111 -0.08480 0.00559 0.02868 0.03608 0.00654 0.00799 -0.01467 0.03197 -0.02321 0.08959 1.22507 0.15465 -0.25110 -0.46946 -0.03812 -0.23166 0.43384 -0.53184 -0.31835 0.05630 -0.54829 0.35184 0.10273 -0.09167 0.13278 -0.02828 -0.02728 0.19423 -0.21040 -0.28789 -0.64587 -0.32713 0.01310 0.11136 0.35561 0.31958 -0.18798 -0.05070 -0.06209 0.33557 0.30244 0.07470 0.21701 -0.47094 -0.53939 -1.26548 0.03690 -1.53404 -0.57981 0.28477 0.01561 -0.38916 0.28162 0.03142 -0.06831 0.07694 -0.62860 0.19202 0.33062 -0.25132 0.00182 -0.05130 0.04365 -0.04993 -0.00631 0.00155 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 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 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 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.21406 0.76786 1.06403 1.23370 1.35422 0.30607 0.45166 0.55926 0.02392 0.03085 0.03406 1.13238 0.85936 0.95546 0.88947 0.99833 1.19812 1.24646 0.20821 0.42762 0.49246 1.13255 0.85915 0.97784 0.85386 1.29661 1.05052 1.02634 0.43884 0.24378 0.35545 1.17456 0.81410 0.73023 0.73340 0.72899 0.83289 0.95427 0.11341 0.09854 0.22794 1.17424 0.81416 0.72982 0.63328 0.83190 0.90876 0.95167 0.04208 0.14071 0.20563 1.17423 0.81436 0.72649 0.68735 0.94148 0.88512 0.89092 0.22498 0.14066 0.15956 1.17472 0.81400 0.81339 0.23258 0.87260 0.81897 0.72122 0.10496 0.09366 0.16299 0.51114 0.18698 0.50240 0.21202 0.50322 0.22278 0.50856 0.24535 0.50459 0.23963 0.50798 0.25985 0.47159 0.14655 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br O O C C C C H H H H H H H -0.039670 -0.407880 -0.234935 -0.408338 -0.432267 -0.645162 0.190906 0.301882 0.285574 0.274000 0.246089 0.255777 0.232161 0.381861 0.00000 7.74996645e-01 -3.67124761e-03 3.43074390e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9698 -0.0093 0.8720 2.1542 -51.9697 -54.7135 -51.5188 4.3138 0.0319 -2.0511 0.7643 -1.9795 1.2152 4.3138 0.0319 -2.0511 137.1908 -22.6819 4.2675 18.9189 -7.4816 7.0804 28.7552 -7.2745 1.4297 -4.7811 -1179.4473 -327.9703 -134.2770 66.7089 -24.1522 55.8634 15.5677 -37.9301 22.5277 -281.4194 -249.8533 -78.6274 -0.9996 -11.0571 20.4406 0 -320.0885115 5.78E-9 1.496E-5 0.5682479,-1.4717057,0.9034578,3.207224,0.0237254,-1.5249596 C01 [X(C4H7Br1O2)] 0.7749966 -0.0036712 0.3430744 @ -0.000011126 -0.000020766 0.000003733 -0.000011129 0.000000520 -0.000012765 0.000002370 -0.000004537 -0.000002278 0.000003447 -0.000012409 0.000008573 0.000029274 -0.000022294 -0.000014927 0.000008988 0.000015930 0.000002820 -0.000016762 0.000061362 0.000008300 0.000002978 -0.000004626 0.000006725 -0.000015563 0.000000649 -0.000006001 -0.000014798 -0.000000368 -0.000007367 0.000012822 -0.000021140 0.000009626 0.000008406 -0.000004498 0.000011442 0.000009736 -0.000007574 0.000000649 -0.000008643 0.000019751 -0.000008531 159.94559999999996 AuxInfo=1/0/N:6,5,4,7,1,2,3/CRV:4.3,7.1/rA:14BrOO1CCCC3HHHHHHH/rB:;;s1;s4;s4;s2s3s5;s4;s5;s5;s6;s6;s6;s2;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000102860 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C4H7BrO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 159.94559999999996 0 1 AuxInfo=1/0/N:6,5,4,7,1,2,3/CRV:4.3,7.1/rA:14BrOO1CCCC3HHHHHHH/rB:;;s1;s4;s4;s2s3s5;s4;s5;s5;s6;s6;s6;s2;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20336.inp" -scrdir="/scratch/" chk=000102860-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 000102860 1 2 3 4 5 6 7 8 9 10 11 12 13 14 79 16 16 12 12 12 12 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000087 0.000030 0.041400 0.010268 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.180243e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 280.0012937175 85 191 85 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 159.94559999999996 AuxInfo=1/0/N:6,5,4,7,1,2,3/CRV:4.3,7.1/rA:14BrOO1CCCC3HHHHHHH/rB:;;s1;s4;s4;s2s3s5;s4;s5;s5;s6;s6;s6;s2;/rC:;;;;;;;;;;;;;; 0.000000 5.294120 0.000000 4.887941 2.322106 0.000000 2.056961 3.762273 2.895032 0.000000 2.904672 2.400822 2.486564 1.537652 0.000000 2.935138 4.374088 3.251704 1.528753 2.581899 0.000000 4.319588 1.399674 1.250648 2.537559 1.521540 3.175247 0.000000 2.541559 4.117346 2.793760 1.101143 2.188193 2.187240 2.790803 0.000000 2.952413 2.682010 3.120087 2.190413 1.106205 3.526640 2.132222 2.554407 0.000000 3.135560 2.573402 3.232519 2.192736 1.104911 2.810072 2.152231 3.108882 1.767440 0.000000 3.073925 5.426215 4.070059 2.183433 3.532274 1.102135 4.162927 2.516340 4.354315 3.820531 0.000000 3.933226 4.065379 2.616331 2.155612 2.849755 1.106528 2.868729 2.536061 3.878412 3.167291 1.788718 0.000000 3.128808 4.523870 3.897584 2.186689 2.836661 1.103972 3.568058 3.107253 3.806101 2.615659 1.789833 1.799693 0.000000 6.172226 0.996120 2.401748 4.496232 3.273211 4.981475 1.969598 4.716468 3.573113 3.515039 6.002985 4.477746 5.200235 0.000000 C4H7BrO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 159.94559999999996 AuxInfo=1/0/N:6,5,4,7,1,2,3/CRV:4.3,7.1/rA:14BrOO1CCCC3HHHHHHH/rB:;;s1;s4;s4;s2s3s5;s4;s5;s5;s6;s6;s6;s2;/rC:;;;;;;;;;;;;;; 3.9847244 0.7076907 0.6395334 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= 1540 NPrTT= 7534 LenC2= 1520 LenP2D= 5725. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T EigKep= 5.11D-03 NBF= 85 NBsUse= 85 1.00D-06 EigRej= -1.00D+00 NBFU= 85 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= 85 85 85 85 85 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -319.898428091604 -319.844228554960 0.054199536644 -320.005120119660 -0.160891564700 -319.912367500062 0.092752619599 -320.075400420576 -0.163032920515 -320.088200242010 -0.012799821434 -320.088435926155 -0.000235684145 -320.088495380955 -0.000059454800 -320.088497766897 -0.000002385942 -320.088497870281 -0.000000103383 -320.088497881279 -0.000000010998 -320.088497881451 -0.000000000172 -320.088497881477 -0.000000000026 -320.088497881480 -0.000000000002 -320.088497881 14 3.097432987252e+02 -1.303492913552e+03 3.936598232280e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=7629819. IVT= 41413 IEndB= 41413 NGot= 939524096 MDV= 932801344 LenX= 932801344 LenY= 932793678 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= 3655 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 939523867 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=7609913. 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= 3655 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 43 vectors produced by pass 0 Test12= 3.48D-15 2.22D-09 XBig12= 1.01D+02 6.28D+00. AX will form 43 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 3.48D-15 2.22D-09 XBig12= 4.52D+01 2.39D+00. 42 vectors produced by pass 2 Test12= 3.48D-15 2.22D-09 XBig12= 6.75D-02 4.45D-02. 42 vectors produced by pass 3 Test12= 3.48D-15 2.22D-09 XBig12= 3.01D-05 9.52D-04. 25 vectors produced by pass 4 Test12= 3.48D-15 2.22D-09 XBig12= 2.09D-09 7.02D-06. 3 vectors produced by pass 5 Test12= 3.48D-15 2.22D-09 XBig12= 1.55D-13 6.23D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 197 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 63.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 88.573 -7.615 59.159 0.046 -4.073 43.543 135.878 -22.414 105.379 2.683 -20.126 73.802 (Enter /mnt/data/applications/G09/g09/l716.exe) PT222.900S 2017-07-30T11:51:49.000+02:00 -18.82697 -18.78564 -10.05783 -9.97503 -9.93972 -9.90395 -1.03439 -0.95472 -0.77708 -0.71075 -0.66860 -0.58999 -0.53080 -0.46937 -0.45129 -0.43108 -0.40182 -0.39620 -0.37497 -0.35215 -0.33531 -0.33197 -0.31497 -0.29271 -0.25444 -0.24458 -0.24236 -0.06977 -0.06120 0.02386 0.03550 0.04014 0.05124 0.09480 0.11051 0.11612 0.13927 0.15351 0.16170 0.16715 0.18493 0.18949 0.20560 0.22738 0.26161 0.27487 0.28401 0.31012 0.32991 0.35608 0.38034 0.38911 0.40170 0.42414 0.43661 0.45658 0.47470 0.47727 0.51217 0.59379 0.63082 0.64847 0.69382 0.77546 0.78739 0.83983 0.87799 0.92370 0.94291 1.01896 1.04202 1.08370 1.09529 1.12250 1.20322 1.30914 1.54612 1.66971 6.60104 22.34873 22.48085 22.61176 22.61954 41.43483 41.51072 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br O O C C C C H H H H H H H -0.039669 -0.407856 -0.234910 -0.408294 -0.432200 -0.645229 0.190827 0.301864 0.285550 0.273982 0.246099 0.255793 0.232179 0.381865 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 Br O O C C C C -0.039669 -0.025991 -0.234910 -0.106431 0.127331 0.088842 0.190827 0.00000 -7.91643091e-01 -6.84558543e-02 2.94553120e-01 8.85732839e+01 -7.61455909e+00 5.91592097e+01 4.57509287e-02 -4.07251272e+00 4.35426131e+01 -10.7369 -0.8063 -0.0006 -0.0005 -0.0004 6.5705 42.5184 81.0834 146.3735 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 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 42.4445 81.0559 146.3729 208.4758 247.2026 276.4499 345.1766 439.4607 508.9004 529.4398 636.4892 643.1350 847.5266 880.6991 918.6531 997.7571 1058.1715 1086.5531 1149.6165 1174.4785 1227.7908 1256.8335 1327.6711 1357.6838 1392.1233 1434.0051 1466.4291 1474.2471 1660.3007 2988.6124 3014.0205 3067.2084 3080.4603 3093.3143 3111.9267 3511.6196 6.0891 3.2779 5.7540 10.6956 1.1558 2.3748 2.7927 2.9845 1.9180 4.6580 3.6478 1.4413 4.1459 2.0861 1.7580 1.5258 1.9463 1.9129 2.2439 1.2232 1.2751 1.5964 1.5166 1.7798 1.2178 1.0852 1.0495 1.0485 8.1954 1.0365 1.0615 1.0965 1.0973 1.0926 1.0987 1.0640 0.0065 0.0127 0.0726 0.2739 0.0416 0.1069 0.1960 0.3396 0.2927 0.7693 0.8707 0.3513 1.7546 0.9533 0.8741 0.8950 1.2840 1.3306 1.7473 0.9941 1.1325 1.4857 1.5751 1.9330 1.3906 1.3148 1.3297 1.3426 13.3105 5.4545 5.6817 6.0777 6.1346 6.1596 6.2686 7.7307 1.1464 1.5478 3.4641 0.3034 0.9291 2.6375 4.6408 9.2327 30.4779 73.1857 3.6961 138.0265 1.2045 4.2290 14.8252 120.5469 182.2462 17.0907 16.9422 22.2973 3.3601 5.8856 41.0477 72.5542 26.4403 31.6189 6.5489 20.4366 208.4603 10.5463 8.4209 1.1240 3.1416 10.7837 21.9798 27.0506 35 8 8 6 6 6 6 1 1 1 1 1 1 1 0.00 0.02 -0.03 -0.04 0.22 0.25 0.07 -0.17 -0.32 -0.01 0.00 0.09 0.00 -0.06 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