Gaussian 09 GINC-KIMIK2072 CBGUSER 000193830 EM64L-G09RevD.01 21-Oct-2017 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 242.90626099999997 0 1 AuxInfo=1/0/N:11,9,10,1,7,8,4,5,6,3,2/E:(7,8)/CRV:1.3,2.3,3.3,6.1,9.1,11.4/rA:15BrP4OOOO1OO1C3C3C3HHHH/rB:;s2;s2;s2;s2;;;s3;s7s8s9;s1s9;s11;s4;s5;s7;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23548.inp" -scrdir="/scratch/" chk=000193830.chk nprocshared=4 mem=3GB #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 000193830 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 79 31 16 16 16 16 16 16 12 12 12 1 1 1 1 78.9183361 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 0 0 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 2 2 2 3 4 5 7 7 8 9 9 11 11 3 4 5 6 9 13 14 10 15 10 10 11 12 1.8763 1.7101 1.6366 1.64 1.4575 1.3693 0.9992 0.9999 1.3419 1.011 1.2286 1.4978 1.338 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 3 3 3 4 4 5 2 2 2 10 3 3 10 7 7 8 1 1 9 2 2 2 2 2 2 3 4 5 7 9 9 9 10 10 10 11 11 11 4 5 6 5 6 6 9 13 14 15 10 11 11 8 9 9 9 12 12 92.8308 103.61 116.7565 95.0524 116.8971 125.2748 117.2931 116.4119 118.6362 112.1352 111.0739 118.317 130.5481 122.3927 117.475 120.1302 124.2536 114.5582 121.1864 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 4 5 6 3 5 6 3 4 6 2 2 15 15 3 3 11 11 3 3 10 10 2 2 2 2 2 2 2 2 2 3 3 7 7 9 9 9 9 9 9 9 9 3 3 3 4 4 4 5 5 5 9 9 10 10 10 10 10 10 11 11 11 11 9 9 9 13 13 13 14 14 14 10 11 8 9 7 8 7 8 1 12 1 12 -162.9281 101.1776 -40.775 -74.0407 29.8984 163.9195 -96.3852 169.462 41.231 -33.9838 148.5581 2.5545 -177.9848 -174.6384 4.8351 2.4164 -178.1102 175.2887 -4.1996 -1.5893 178.9224 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 64 100 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 15 15 15 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= 3003 NPrTT= 14933 LenC2= 2864 LenP2D= 9860. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 127 RedAO= T EigKep= 1.95D-03 NBF= 127 NBsUse= 127 1.00D-06 EigRej= -1.00D+00 NBFU= 127 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00210 0.00807 0.01276 0.02003 0.02458 0.02722 0.02837 0.03274 0.05242 0.08463 0.12402 0.13254 0.14958 0.15201 0.15914 0.16098 0.16752 0.17333 0.19729 0.21248 0.22986 0.24133 0.25067 0.25438 0.30714 0.32409 0.34222 0.35721 0.43074 0.44596 0.45991 0.47701 0.48177 0.50134 0.55134 0.61138 0.67100 0.90487 1.22406 RFO step: Lambda=-5.15682923D-07. 1 2 3 0.00165970 0.00000566 0.00000000 0.00000573 0.00000042 0.00000042 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 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 3.61928 3.39635 3.20420 3.22307 2.97981 2.66716 1.87519 1.90883 2.60185 1.88254 2.39223 2.81070 2.58375 2.06670 1.75253 1.78538 1.97789 1.74128 2.02997 2.12308 2.11754 1.99294 1.91751 1.91556 1.99582 2.01937 2.26704 2.12322 2.00646 2.15349 2.25333 1.96612 2.06342 -2.84002 1.65405 -0.66275 -1.52921 0.29564 2.61281 -0.88735 -2.68531 1.33990 -1.10668 2.07709 0.02056 -3.11530 -2.99849 0.14894 0.09356 -3.04220 3.02152 -0.09125 -0.06998 3.10043 0.00002 -0.00008 0.00005 -0.00006 -0.00015 0.00017 -0.00002 -0.00014 0.00000 -0.00004 0.00011 -0.00003 -0.00001 0.00000 0.00000 0.00012 -0.00006 -0.00004 0.00008 -0.00008 0.00003 0.00000 -0.00003 0.00002 0.00010 -0.00012 0.00002 0.00000 -0.00009 0.00009 0.00001 -0.00001 -0.00001 0.00005 0.00006 0.00011 -0.00011 0.00000 -0.00008 0.00002 0.00001 0.00000 0.00007 0.00009 -0.00003 0.00002 0.00001 0.00006 -0.00002 0.00002 -0.00001 0.00002 0.00002 0.00004 0.00002 -0.00063 0.00006 0.00012 -0.00054 0.00028 -0.00004 0.00021 -0.00012 -0.00003 0.00008 0.00004 -0.00002 0.00001 -0.00041 0.00075 -0.00059 -0.00011 0.00096 -0.00054 -0.00013 -0.00033 0.00038 0.00019 -0.00005 -0.00012 0.00014 0.00013 -0.00027 0.00014 0.00001 0.00009 -0.00008 -0.00172 -0.00167 -0.00114 -0.00424 -0.00359 -0.00373 0.00216 0.00246 0.00163 -0.00038 0.00037 -0.00033 -0.00027 -0.00066 -0.00060 -0.00155 -0.00150 0.00078 0.00024 0.00168 0.00114 -0.00003 -0.00044 0.00018 0.00006 0.00023 0.00016 0.00004 -0.00025 0.00011 -0.00004 0.00003 -0.00019 -0.00002 -0.00001 -0.00024 0.00053 0.00015 -0.00027 0.00030 -0.00046 -0.00006 -0.00027 -0.00038 -0.00008 0.00014 -0.00036 0.00017 -0.00004 -0.00011 0.00015 0.00013 -0.00007 -0.00008 0.00002 0.00024 0.00031 -0.00378 -0.00334 -0.00395 -0.00015 0.00005 0.00021 0.00090 0.00207 -0.00015 -0.00013 0.00067 0.00069 -0.00072 -0.00070 -0.00097 -0.00026 0.00042 0.00113 -0.00001 -0.00107 0.00024 0.00018 -0.00031 0.00043 -0.00001 -0.00004 -0.00001 -0.00007 0.00010 -0.00015 -0.00003 0.00000 -0.00066 0.00128 -0.00044 -0.00038 0.00126 -0.00100 -0.00019 -0.00060 0.00000 0.00010 0.00009 -0.00048 0.00031 0.00009 -0.00038 0.00030 0.00014 0.00002 -0.00016 -0.00169 -0.00142 -0.00083 -0.00802 -0.00693 -0.00768 0.00201 0.00250 0.00185 0.00052 0.00244 -0.00047 -0.00040 0.00001 0.00009 -0.00227 -0.00220 -0.00019 -0.00002 0.00211 0.00227 3.61927 3.39528 3.20444 3.22325 2.97950 2.66759 1.87518 1.90879 2.60185 1.88246 2.39233 2.81055 2.58371 2.06671 1.75188 1.78666 1.97744 1.74090 2.03123 2.12209 2.11735 1.99234 1.91751 1.91566 1.99591 2.01889 2.26735 2.12331 2.00608 2.15379 2.25347 1.96614 2.06327 -2.84171 1.65262 -0.66359 -1.53723 0.28872 2.60513 -0.88534 -2.68281 1.34175 -1.10616 2.07954 0.02009 -3.11570 -2.99848 0.14903 0.09128 -3.04439 3.02133 -0.09128 -0.06787 3.10271 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000168 0.000065 0.006565 0.001658 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.095256e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 2 2 2 3 4 5 7 7 8 9 9 11 11 3 4 5 6 9 13 14 10 15 10 10 11 12 1.9152 1.7973 1.6956 1.7056 1.5768 1.4114 0.9923 1.0101 1.3768 0.9962 1.2659 1.4874 1.3673 1.0937 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-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|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 3 3 3 4 4 5 2 2 2 10 3 3 10 7 7 8 1 1 9 2 2 2 2 2 2 3 4 5 7 9 9 9 10 10 10 11 11 11 4 5 6 5 6 6 9 13 14 15 10 11 11 8 9 9 9 12 12 100.4127 102.2948 113.3245 99.7678 116.3088 121.6438 121.3259 114.1872 109.8654 109.7533 114.3519 115.7016 129.892 121.6516 114.9616 123.3859 129.1063 112.6505 118.2255 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 4 5 6 3 5 6 3 4 6 2 2 15 15 3 3 11 11 3 3 10 2 2 2 2 2 2 2 2 2 3 3 7 7 9 9 9 9 9 9 9 3 3 3 4 4 4 5 5 5 9 9 10 10 10 10 10 10 11 11 11 9 9 9 13 13 13 14 14 14 10 11 8 9 7 8 7 8 1 12 1 -162.7209 94.77 -37.9729 -87.6171 16.939 149.7032 -50.8412 -153.857 76.7706 -63.4082 119.0087 1.1782 -178.4936 -171.8009 8.5336 5.3604 -174.3051 173.1205 -5.2284 -4.0094 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.90626099999997 AuxInfo=1/0/N:11,9,10,1,7,8,4,5,6,3,2/E:(7,8)/CRV:1.3,2.3,3.3,6.1,9.1,11.4/rA:15BrP4OOOO1OO1C3C3C3HHHH/rB:;s2;s2;s2;s2;;;s3;s7s8s9;s1s9;s11;s4;s5;s7;/rC:;;;;;;;;;;;;;;; 0.000000 5.440714 0.000000 4.104709 1.710062 0.000000 6.434079 1.636614 2.424718 0.000000 6.285124 1.639971 2.633184 2.416765 0.000000 5.572767 1.457546 2.700554 2.638416 2.752231 0.000000 2.984599 4.143933 3.589869 5.643695 4.540482 4.113079 0.000000 4.620064 2.341411 2.617583 3.932553 2.415456 2.550364 2.253090 0.000000 2.852525 2.635702 1.369346 3.715698 3.491833 3.121045 2.428662 2.366477 0.000000 3.393187 2.826222 2.365035 4.315860 3.287897 3.015158 1.341854 1.228603 1.497778 0.000000 1.876298 3.811194 2.324566 4.616164 4.761347 4.198238 2.992096 3.637102 1.338015 2.576671 0.000000 2.535513 4.146557 2.570027 4.569461 5.183568 4.646073 4.083030 4.487430 2.123225 3.548842 1.095398 0.000000 6.825336 2.265357 2.750840 0.999228 2.426461 3.498040 6.064195 4.320469 4.109635 4.730204 4.984978 4.880977 0.000000 6.348047 2.293676 3.196118 3.370963 0.999872 3.063046 4.197093 2.030121 3.723132 3.107458 5.041185 5.635132 3.425244 0.000000 3.905444 4.572403 4.324936 6.159015 4.762106 4.413851 1.010959 2.383508 3.310049 1.960841 3.993573 5.080098 6.579655 4.224478 0.000000 1.7231270 0.3420699 0.3084522 -18.78571 -18.74867 -10.08692 -10.01593 -9.98424 -6.51048 -4.72688 -4.72589 -4.72550 -1.09239 -1.04604 -0.99968 -0.98959 -0.94510 -0.94045 -0.81291 -0.73127 -0.65593 -0.61538 -0.57443 -0.53659 -0.52188 -0.49392 -0.47226 -0.46659 -0.41710 -0.40469 -0.38947 -0.38261 -0.35354 -0.34528 -0.33565 -0.31973 -0.31563 -0.31369 -0.29388 -0.28232 -0.27092 -0.26999 -0.26134 -0.23527 -0.12356 -0.05854 -0.02007 -0.00977 -0.00051 0.03008 0.03312 0.04131 0.04712 0.05087 0.07994 0.10488 0.11749 0.13493 0.16641 0.18565 0.19803 0.22446 0.24548 0.26228 0.30657 0.32878 0.34251 0.36799 0.37866 0.38743 0.40509 0.42762 0.43328 0.44126 0.45369 0.46474 0.49000 0.50443 0.53997 0.56390 0.58019 0.58612 0.60291 0.61722 0.63570 0.65266 0.69382 0.71730 0.75093 0.75942 0.78913 0.80440 0.81679 0.82889 0.86290 0.87578 0.90474 0.91663 0.93094 0.97146 1.00095 1.02643 1.15146 1.19810 1.40603 1.54479 1.57246 1.59758 1.70933 1.82560 4.60544 4.64467 4.75145 6.20156 7.59711 22.24446 22.47734 22.63961 41.40732 41.43976 41.47086 41.50771 41.53361 41.58889 166.56361 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -76.53467 -18.85752 -18.82181 -18.81570 -18.79504 -18.78571 -18.74867 -10.08692 -10.01593 -9.98424 -6.51048 -4.72688 -4.72589 -4.72550 -1.09239 -1.04604 -0.99968 -0.98959 -0.94510 -0.94045 -0.81291 -0.73127 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75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.21459 0.79675 0.95906 1.38034 1.32637 0.17712 0.48619 0.51029 0.01267 0.01796 0.01414 0.74218 1.22741 0.95248 1.02871 1.03749 0.12965 1.82942 1.83138 1.83401 0.16557 0.16500 0.16469 0.56032 0.58035 0.59965 0.30586 0.23930 0.17812 1.13230 0.85937 0.93506 0.93762 0.99096 1.20303 1.26616 0.23098 0.44405 0.48845 1.13222 0.85963 0.92747 0.93968 1.21898 1.15675 1.11529 0.49091 0.43911 0.40735 1.13221 0.85962 0.92522 0.93646 1.28004 1.11023 1.10201 0.54266 0.37491 0.43042 1.13253 0.85910 0.95927 0.99131 1.19386 1.15315 1.05997 0.46635 0.42439 0.33725 1.13231 0.85938 0.95531 0.87319 1.15688 1.05079 1.25755 0.33967 0.26024 0.48702 1.13242 0.85921 0.96457 0.85424 1.12856 1.23204 1.06524 0.27075 0.40510 0.38978 1.17434 0.81413 0.77560 0.21495 0.81518 0.88658 0.87421 -0.12882 0.04831 0.14017 1.17450 0.81397 0.81023 0.16808 0.81169 0.92039 0.76265 0.04420 0.12396 0.14820 1.17441 0.81409 0.74179 0.80261 0.80893 0.96841 0.80796 -0.04059 0.23078 0.24588 0.50014 0.20196 0.45857 0.12733 0.45261 0.12713 0.45737 0.14046 3.4830 -1.3392 3.2035 4.9180 -82.2026 -68.2391 -83.2950 -4.5447 -8.1735 -2.3283 -4.2904 9.6731 -5.3828 -4.5447 -8.1735 -2.3283 -29.6663 -51.5003 72.8757 -0.6179 -17.8722 38.9799 -10.0989 -10.0818 29.7259 -4.0158 -2272.3322 -495.1149 -332.6516 -137.1793 90.1906 -145.3961 54.4510 151.3989 50.0469 -435.7465 -452.8688 -142.5192 39.8334 19.8155 -44.4743 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.90626099999997 AuxInfo=1/0/N:11,9,10,1,7,8,4,5,6,3,2/E:(7,8)/CRV:1.3,2.3,3.3,6.1,9.1,11.4/rA:15BrP4OOOO1OO1C3C3C3HHHH/rB:;s2;s2;s2;s2;;;s3;s7s8s9;s1s9;s11;s4;s5;s7;/rC:;;;;;;;;;;;;;;; 0.000000 5.582018 0.000000 4.211730 1.797271 0.000000 6.662614 1.695590 2.684545 0.000000 6.542253 1.705578 2.728494 2.601018 0.000000 5.531120 1.576849 2.821495 2.780555 2.866602 0.000000 3.083116 4.645135 3.662394 6.137577 4.827921 4.816904 0.000000 4.811686 3.121876 2.780801 4.616861 2.693810 3.698918 2.308131 0.000000 2.973382 2.803548 1.411398 4.015718 3.597434 3.279393 2.415857 2.426307 0.000000 3.547219 3.329720 2.436288 4.806687 3.497434 3.738435 1.376840 1.265912 1.487360 0.000000 1.915240 3.787570 2.352709 4.761310 4.863623 3.986899 2.953950 3.713928 1.367259 2.586526 0.000000 2.545098 3.876823 2.517567 4.494888 5.178488 4.093028 4.040060 4.539479 2.116569 3.533387 1.093652 0.000000 7.267304 2.288763 3.114686 0.992305 2.540280 3.587852 6.514281 4.799558 4.500901 5.150186 5.359098 5.148052 0.000000 6.148450 2.258358 2.791361 3.464690 1.010108 3.223788 4.064518 1.805658 3.295207 2.814073 4.646036 5.162124 3.444780 0.000000 3.989354 5.158090 4.383670 6.710628 5.058776 5.314603 0.996197 2.382026 3.272032 1.953259 3.939391 5.019670 7.017217 4.176402 0.000000 1.3718721 0.3242431 0.2838643 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= 124 124 124 124 124 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 3003 NPrTT= 14933 LenC2= 2825 LenP2D= 9567. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 127 RedAO= T EigKep= 2.08D-03 NBF= 127 NBsUse= 127 1.00D-06 EigRej= -1.00D+00 NBFU= 127 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= 124 124 124 124 124 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -921.418951965431 -921.165872848283 0.253079117148 -921.666141513778 -0.500268665495 -921.730664603080 -0.064523089302 -921.871482111128 -0.140817508048 -921.893573652742 -0.022091541614 -921.895181445707 -0.001607792965 -921.895502315735 -0.000320870028 -921.895560103123 -0.000057787388 -921.895561385515 -0.000001282392 -921.895561791364 -0.000000405849 -921.895561914429 -0.000000123065 -921.895561919730 -0.000000005301 -921.895561921097 -0.000000001367 -921.895561921156 -0.000000000059 -921.895561921173 -0.000000000016 -921.895561921179 -0.000000000006 -921.895561921 17 9.108715561811e+02 -3.720402895972e+03 1.113884913142e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=34153259. IVT= 68491 IEndB= 68491 NGot= 402653184 MDV= 369548438 LenX= 369548438 LenY= 369531868 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= 8128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.37030622e+00 -5.26892980e-01 1.26034031e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 15 8 8 8 8 8 8 6 6 6 1 1 1 1 0.021314118 0.001921417 -0.005380183 -0.016671483 0.056130888 0.086096319 0.010615148 0.018899117 0.004635237 -0.033002014 0.032161468 0.005728743 -0.022441169 -0.028205017 0.044981261 -0.006754475 -0.065281980 -0.124958716 0.025570345 -0.019927930 -0.003845409 -0.021866176 -0.035116605 0.016266770 0.002701380 -0.022690056 0.006995110 0.034784807 0.025609505 -0.008609972 0.009523762 0.015951096 -0.005720547 -0.000963080 -0.002758212 0.001116874 0.000727527 -0.004318609 -0.010798974 -0.002052043 0.014365090 -0.005268326 -0.001486645 0.013259827 -0.001238187 0.124958716 0.031167749 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -921.945090697110 -921.945155970735 -0.000065273625 -921.945142997270 0.000012973465 -921.945157989428 -0.000014992158 -921.945158291469 -0.000000302042 -921.945158415560 -0.000000124090 -921.945158421927 -0.000000006367 -921.945158423190 -0.000000001263 -921.945158423262 -0.000000000073 -921.945158423271 -0.000000000009 -921.945158423276 -0.000000000005 -921.945158423 11 9.096430213621e+02 -3.632972534202e+03 1.070876706881e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=34153259. IVT= 68491 IEndB= 68491 NGot= 402653184 MDV= 369548438 LenX= 369548438 LenY= 369531868 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= 8128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.545325 -18.855374 -18.830783 -18.818713 -18.815100 -18.807412 -18.773607 -10.089492 -10.025292 -9.998348 -6.513863 -4.730311 -4.730109 -4.729718 -1.067754 -1.017929 -0.985056 -0.974153 -0.952634 -0.908054 -0.807575 -0.733993 -0.653105 -0.617458 -0.563730 -0.525174 -0.518941 -0.485231 -0.462686 -0.451124 -0.424704 -0.405688 -0.388875 -0.378719 -0.363817 -0.351877 -0.332380 -0.323378 -0.315652 -0.309302 -0.297080 -0.284415 -0.276231 -0.271238 -0.268296 -0.246809 -0.135791 -0.093108 -0.063407 -0.019284 -0.009889 -0.004381 0.011741 0.031335 0.041544 0.047495 0.065923 0.076691 0.099951 0.102954 0.138017 0.176436 0.194404 0.216816 0.233175 0.252412 0.302173 0.318426 0.342407 0.358710 0.363496 0.373755 0.402494 0.406475 0.413397 0.428511 0.435225 0.442883 0.451151 0.485295 0.505272 0.553609 0.567213 0.583334 0.592685 0.606671 0.611448 0.650047 0.660927 0.700347 0.725458 0.741259 0.761561 0.773636 0.794602 0.807836 0.840044 0.877423 0.892492 0.921575 0.950869 0.975874 0.998860 1.036623 1.060996 1.142668 1.356489 1.484622 1.533883 1.558239 1.676988 1.741382 4.564861 4.612879 4.656187 6.088329 7.542362 22.226861 22.476672 22.604971 41.373842 41.416039 41.445051 41.447708 41.496383 41.532200 166.424041 106.133751 29.115543 29.116858 29.117409 29.117106 29.116952 29.118536 15.957421 15.957808 15.956651 15.610221 14.677699 14.679414 14.672948 2.496953 2.498563 2.745372 2.765541 2.786572 2.867183 0.921567 1.630786 1.769022 2.232819 1.996399 1.871979 1.992497 1.748801 2.016488 1.623826 1.976076 1.610693 2.240295 2.018686 2.328765 2.394582 1.621103 2.220612 2.110627 2.075487 2.352963 2.459264 0.936677 2.157847 2.260194 1.744955 1.921978 2.908997 2.118571 2.336476 2.354308 2.005535 2.071491 0.990863 0.213694 0.557367 1.984710 2.148245 1.949498 2.497944 2.493462 1.784566 1.482795 1.548771 2.247817 1.371213 1.488417 1.675546 2.206117 1.914059 1.947447 1.642046 2.806215 1.901285 2.258380 1.919780 1.329767 1.932081 1.985720 2.952404 2.695635 1.984482 2.553230 2.587858 2.536590 2.392005 2.512960 2.448835 2.532809 2.665067 2.547246 2.674914 2.709732 2.976590 3.036865 2.822715 2.866058 2.560780 2.918928 2.912694 2.875501 2.790613 3.077662 2.914217 3.006323 2.720607 4.798298 4.944733 4.918939 5.048845 5.214802 5.288451 11.450521 11.476070 11.514022 25.371179 3.371316 57.400293 57.381340 57.396638 105.857188 105.853070 105.851135 105.849224 105.842147 105.842685 431.291132 9.096430213621D+02 PT1208.300S 2017-10-21T23:58:18.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Br P O O O O O O C C C H H H H 0.104536 1.428386 -0.487984 -0.687388 -0.693774 -0.577179 -0.372347 -0.301909 0.385358 0.222150 -0.554276 0.297896 0.414097 0.420257 0.402176 0.00000 -18.80741 -18.77361 -10.08949 -10.02529 -9.99835 -6.51386 -4.73031 -4.73011 -4.72972 -1.06775 -1.01793 -0.98506 -0.97415 -0.95263 -0.90805 -0.80757 -0.73399 -0.65310 -0.61746 -0.56373 -0.52517 -0.51894 -0.48523 -0.46269 -0.45112 -0.42470 -0.40569 -0.38887 -0.37872 -0.36382 -0.35188 -0.33238 -0.32338 -0.31565 -0.30930 -0.29708 -0.28442 -0.27623 -0.27124 -0.26830 -0.24681 -0.13579 -0.09311 -0.06341 -0.01928 -0.00989 -0.00438 0.01174 0.03133 0.04154 0.04750 0.06592 0.07669 0.09995 0.10295 0.13802 0.17644 0.19440 0.21682 0.23317 0.25241 0.30217 0.31843 0.34241 0.35871 0.36350 0.37375 0.40249 0.40647 0.41340 0.42851 0.43522 0.44288 0.45115 0.48530 0.50527 0.55361 0.56721 0.58333 0.59269 0.60667 0.61145 0.65005 0.66093 0.70035 0.72546 0.74126 0.76156 0.77364 0.79460 0.80784 0.84004 0.87742 0.89249 0.92157 0.95087 0.97587 0.99886 1.03662 1.06100 1.14267 1.35649 1.48462 1.53388 1.55824 1.67699 1.74138 4.56486 4.61288 4.65619 6.08833 7.54236 22.22686 22.47667 22.60497 41.37384 41.41604 41.44505 41.44771 41.49638 41.53220 166.42404 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -76.54533 -18.85537 -18.83078 -18.81871 -18.81510 -18.80741 -18.77361 -10.08949 -10.02529 -9.99835 -6.51386 -4.73031 -4.73011 -4.72972 -1.06775 -1.01793 -0.98506 -0.97415 -0.95263 -0.90805 -0.80757 -0.73399 -0.65310 -0.61746 -0.56373 -0.52517 -0.51894 -0.48523 -0.46269 -0.45112 -0.42470 -0.40569 -0.38887 -0.37872 -0.36382 -0.35188 -0.33238 -0.32338 -0.31565 -0.30930 -0.29708 -0.28442 -0.27623 -0.27124 -0.26830 -0.24681 -0.13579 -0.09311 -0.06341 -0.01928 -0.00989 -0.00438 0.01174 0.03133 0.04154 0.04750 0.06592 0.07669 0.09995 0.10295 0.13802 0.17644 0.19440 0.21682 0.23317 0.25241 0.30217 0.31843 0.34241 0.35871 0.36350 0.37375 0.40249 0.40647 0.41340 0.42851 0.43522 0.44288 0.45115 0.48530 0.50527 0.55361 0.56721 0.58333 0.59269 0.60667 0.61145 0.65005 0.66093 0.70035 0.72546 0.74126 0.76156 0.77364 0.79460 0.80784 0.84004 0.87742 0.89249 0.92157 0.95087 0.97587 0.99886 1.03662 1.06100 1.14267 1.35649 1.48462 1.53388 1.55824 1.67699 1.74138 4.56486 4.61288 4.65619 6.08833 7.54236 22.22686 22.47667 22.60497 41.37384 41.41604 41.44505 41.44771 41.49638 41.53220 166.42404 -0.00001 0.00013 0.00004 -0.00001 0.00003 0.00001 0.00002 -0.00043 -0.00024 0.00005 -0.00008 -0.00007 -0.00002 0.00001 0.00442 0.00200 -0.00001 0.00926 -0.00102 -0.00456 0.46727 -0.31462 -0.14220 -0.12150 -0.06644 0.05230 -0.05872 -0.08699 0.06715 -0.02220 0.07820 0.08986 -0.02882 0.01864 -0.00710 0.00718 -0.00232 -0.00090 -0.00247 0.00179 0.00355 0.00549 -0.00837 0.00131 -0.00018 -0.00127 0.00183 0.10286 -0.17268 -0.00867 -0.01269 0.01866 -0.02285 -0.02708 -0.00640 -0.01747 0.01451 -0.03132 0.02566 -0.02000 -0.03386 -0.12812 -0.00848 -0.05396 0.03774 -0.01946 -0.07327 -0.16123 -0.05577 0.04422 -0.08432 -0.00301 -0.02842 0.01397 0.01014 -0.01696 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-0.03585 -0.03946 0.00379 -0.00886 -0.00613 0.00496 -0.03770 -0.00610 -0.02838 0.44841 0.90766 0.52375 0.45127 0.01339 0.60634 -0.22603 0.12810 0.03993 -0.63133 0.28673 -0.01761 0.70356 0.43944 -0.40595 0.03601 -0.01647 -0.22123 0.02846 -0.61482 -0.23005 -0.30729 0.45931 -0.08977 0.01928 0.04239 -0.04286 -0.15261 -0.19163 -0.31363 -0.12764 0.00406 0.03070 -0.08461 0.09297 -0.20114 0.19080 -0.02015 -0.03779 0.03945 0.14682 0.08550 -0.08403 -1.30847 -0.95089 0.71083 -0.64371 0.50254 -0.43342 0.46089 0.49656 0.84309 0.03837 0.47344 0.05043 0.29231 0.12430 0.01172 -0.21228 -0.14702 0.34634 -0.02520 -0.02599 -0.02595 0.03017 -0.04208 -0.23634 -0.01938 0.08888 0.01317 -0.00215 -0.00778 0.00260 0.00873 -0.00665 0.00026 -0.00732 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.21680 0.79691 0.95720 1.39551 1.29880 0.19214 0.50766 0.48314 0.01133 0.01756 0.01397 0.74228 1.22730 0.95388 1.02815 1.05294 0.22402 1.82759 1.82836 1.83216 0.16624 0.16597 0.16419 0.52676 0.53772 0.59116 0.31663 0.28510 0.16284 1.13244 0.85931 0.94284 0.94561 0.95257 1.22866 1.21968 0.26304 0.47445 0.48673 1.13236 0.85948 0.94080 0.95230 1.18351 1.15156 1.10605 0.46665 0.48848 0.37702 1.13237 0.85946 0.93928 0.95332 1.17259 1.11653 1.14670 0.49143 0.39592 0.47980 1.13278 0.85897 0.97484 1.00177 1.18804 1.17617 0.93541 0.48845 0.48192 0.32519 1.13236 0.85935 0.95770 0.88401 1.12168 1.07462 1.25299 0.33312 0.28218 0.48589 1.13247 0.85926 0.96406 0.87307 1.13367 1.20857 1.05043 0.33972 0.38446 0.37384 1.17442 0.81419 0.77155 0.27019 0.78898 0.87833 0.87089 -0.07500 0.02209 0.11090 1.17462 0.81397 0.81161 0.20586 0.79092 0.90191 0.75495 0.04750 0.12556 0.15342 1.17454 0.81406 0.75097 0.79730 0.78958 0.95561 0.78879 -0.01821 0.23134 0.21043 0.50113 0.20304 0.46400 0.12125 0.44018 0.12572 0.46680 0.13438 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Br P O O O O O O C C C H H H H 0.108970 1.366707 -0.505321 -0.658214 -0.687396 -0.563543 -0.383899 -0.319551 0.373476 0.219690 -0.494425 0.295833 0.414749 0.434105 0.398819 0.00000 1.33486882e+00 -3.32149713e-01 1.08196594e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3929 -0.8442 2.7501 4.4483 -77.9808 -73.1035 -84.6013 -5.5868 -8.7704 0.2126 0.5811 5.4584 -6.0394 -5.5868 -8.7704 0.2126 -25.9952 -64.1539 89.8863 10.8086 -16.8099 45.2047 -5.8301 -9.7717 26.0428 -14.8342 -2337.9940 -576.4367 -465.0499 -82.7342 89.6924 -60.7274 104.5226 163.5625 113.9012 -480.1133 -475.8683 -171.3443 65.1480 50.3010 -22.5406 0 -921.9451584 5.202E-9 7.819E-5 0.4320177,4.0581626,-4.4901803,-4.1536148,-6.5205427,0.1580548 C01 [X(C3H4Br1O6P1)] 1.3348688 -0.3321497 1.0819659 @ 0.000014465 0.000000592 -0.000018678 0.000089330 -0.000022029 -0.000025971 -0.000168668 0.000095024 -0.000037654 0.000062668 0.000094920 0.000099907 0.000051598 -0.000062862 -0.000032383 0.000010884 -0.000063352 0.000173198 -0.000002499 -0.000018336 -0.000022103 -0.000072396 -0.000105431 -0.000000351 0.000162958 -0.000172935 -0.000168608 0.000045621 0.000123902 0.000068012 -0.000048980 0.000029311 0.000023913 0.000008526 0.000008476 0.000023467 -0.000074393 -0.000054106 -0.000058426 -0.000090768 0.000102622 -0.000019661 0.000011654 0.000044203 -0.000004660 242.90626099999997 AuxInfo=1/0/N:11,9,10,1,7,8,4,5,6,3,2/E:(7,8)/CRV:1.3,2.3,3.3,6.1,9.1,11.4/rA:15BrP4OOOO1OO1C3C3C3HHHH/rB:;s2;s2;s2;s2;;;s3;s7s8s9;s1s9;s11;s4;s5;s7;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000193830 EM64L-G09RevD.01 21-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C3H4BrO6P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.90626099999997 0 1 AuxInfo=1/0/N:11,9,10,1,7,8,4,5,6,3,2/E:(7,8)/CRV:1.3,2.3,3.3,6.1,9.1,11.4/rA:15BrP4OOOO1OO1C3C3C3HHHH/rB:;s2;s2;s2;s2;;;s3;s7s8s9;s1s9;s11;s4;s5;s7;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24273.inp" -scrdir="/scratch/" chk=000193830-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000193830 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 79 31 16 16 16 16 16 16 12 12 12 1 1 1 1 78.9183361 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 0 0 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000219 0.000089 0.067994 0.023818 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.960150e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 730.5076411449 127 287 127 46 46 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.90626099999997 AuxInfo=1/0/N:11,9,10,1,7,8,4,5,6,3,2/E:(7,8)/CRV:1.3,2.3,3.3,6.1,9.1,11.4/rA:15BrP4OOOO1OO1C3C3C3HHHH/rB:;s2;s2;s2;s2;;;s3;s7s8s9;s1s9;s11;s4;s5;s7;/rC:;;;;;;;;;;;;;;; 0.000000 5.582018 0.000000 4.211731 1.797272 0.000000 6.662614 1.695590 2.684545 0.000000 6.542253 1.705578 2.728494 2.601019 0.000000 5.531120 1.576849 2.821496 2.780555 2.866602 0.000000 3.083116 4.645135 3.662394 6.137576 4.827920 4.816904 0.000000 4.811686 3.121876 2.780801 4.616861 2.693810 3.698919 2.308131 0.000000 2.973383 2.803547 1.411397 4.015718 3.597434 3.279393 2.415857 2.426307 0.000000 3.547219 3.329720 2.436288 4.806687 3.497434 3.738435 1.376840 1.265912 1.487361 0.000000 1.915240 3.787570 2.352709 4.761310 4.863623 3.986899 2.953950 3.713928 1.367259 2.586526 0.000000 2.545099 3.876823 2.517567 4.494887 5.178489 4.093028 4.040060 4.539479 2.116569 3.533387 1.093653 0.000000 7.267305 2.288763 3.114687 0.992305 2.540280 3.587852 6.514281 4.799558 4.500901 5.150186 5.359098 5.148052 0.000000 6.148450 2.258359 2.791360 3.464690 1.010107 3.223788 4.064518 1.805658 3.295207 2.814073 4.646037 5.162125 3.444779 0.000000 3.989353 5.158090 4.383669 6.710628 5.058776 5.314603 0.996197 2.382026 3.272032 1.953259 3.939391 5.019670 7.017218 4.176403 0.000000 C3H4BrO6P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.90626099999997 AuxInfo=1/0/N:11,9,10,1,7,8,4,5,6,3,2/E:(7,8)/CRV:1.3,2.3,3.3,6.1,9.1,11.4/rA:15BrP4OOOO1OO1C3C3C3HHHH/rB:;s2;s2;s2;s2;;;s3;s7s8s9;s1s9;s11;s4;s5;s7;/rC:;;;;;;;;;;;;;;; 1.3718720 0.3242431 0.2838643 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= 3003 NPrTT= 14933 LenC2= 2825 LenP2D= 9567. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 127 RedAO= T EigKep= 2.08D-03 NBF= 127 NBsUse= 127 1.00D-06 EigRej= -1.00D+00 NBFU= 127 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= 124 124 124 124 124 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -921.454338430077 -921.039649687752 0.414688742325 -921.530642684829 -0.490992997077 -920.402747320756 1.127895364074 -921.891996134710 -1.489248813954 -921.911882537186 -0.019886402476 -921.940313728842 -0.028431191656 -921.944265077587 -0.003951348745 -921.945135887064 -0.000870809477 -921.945178706388 -0.000042819324 -921.945183465372 -0.000004758984 -921.945183978152 -0.000000512780 -921.945184092744 -0.000000114591 -921.945184108763 -0.000000016020 -921.945184111325 -0.000000002562 -921.945184111562 -0.000000000237 -921.945184111605 -0.000000000042 -921.945184111602 0.000000000003 -921.945184112 18 9.096430337637e+02 -3.632972531864e+03 1.070876672844e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=34153463. IVT= 68695 IEndB= 68695 NGot= 402653184 MDV= 369548234 LenX= 369548234 LenY= 369531664 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= 8128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 402652903 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=34089608. 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= 8128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 7.76D-15 2.08D-09 XBig12= 3.64D+02 1.31D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.76D-15 2.08D-09 XBig12= 1.31D+02 2.33D+00. 45 vectors produced by pass 2 Test12= 7.76D-15 2.08D-09 XBig12= 9.34D-01 1.53D-01. 45 vectors produced by pass 3 Test12= 7.76D-15 2.08D-09 XBig12= 1.97D-03 5.71D-03. 43 vectors produced by pass 4 Test12= 7.76D-15 2.08D-09 XBig12= 7.31D-07 9.45D-05. 10 vectors produced by pass 5 Test12= 7.76D-15 2.08D-09 XBig12= 7.26D-11 7.19D-07. 3 vectors produced by pass 6 Test12= 7.76D-15 2.08D-09 XBig12= 1.77D-14 2.68D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 236 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.829 -8.779 85.758 8.611 1.605 55.198 289.246 -48.976 165.895 26.695 -1.557 116.005 (Enter /mnt/data/applications/G09/g09/l716.exe) PT396.100S 2017-10-22T00:00:06.000+02:00 -76.54533 -18.85537 -18.83079 -18.81872 -18.81509 -18.80742 -18.77361 -10.08949 -10.02529 -9.99834 -6.51386 -4.73031 -4.73011 -4.72972 -1.06775 -1.01793 -0.98506 -0.97415 -0.95264 -0.90806 -0.80757 -0.73399 -0.65310 -0.61746 -0.56373 -0.52517 -0.51894 -0.48523 -0.46268 -0.45112 -0.42471 -0.40569 -0.38888 -0.37872 -0.36382 -0.35188 -0.33238 -0.32338 -0.31566 -0.30930 -0.29708 -0.28441 -0.27623 -0.27124 -0.26830 -0.24681 -0.13579 -0.09311 -0.06341 -0.01928 -0.00989 -0.00438 0.01174 0.03133 0.04151 0.04752 0.06592 0.07668 0.09995 0.10295 0.13802 0.17645 0.19441 0.21680 0.23316 0.25241 0.30217 0.31844 0.34241 0.35872 0.36347 0.37377 0.40251 0.40640 0.41340 0.42850 0.43523 0.44289 0.45114 0.48531 0.50526 0.55359 0.56721 0.58332 0.59268 0.60666 0.61145 0.65004 0.66091 0.70034 0.72545 0.74124 0.76161 0.77363 0.79460 0.80784 0.84005 0.87741 0.89248 0.92161 0.95087 0.97588 0.99886 1.03664 1.06100 1.14270 1.35648 1.48459 1.53388 1.55822 1.67697 1.74139 4.56484 4.61289 4.65620 6.08833 7.54232 22.22687 22.47668 22.60497 41.37383 41.41604 41.44504 41.44770 41.49639 41.53219 166.42404 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Br P O O O O O O C C C H H H H 0.108947 1.366563 -0.505280 -0.658175 -0.687358 -0.563503 -0.383880 -0.319565 0.373520 0.219593 -0.494361 0.295808 0.414756 0.434112 0.398821 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Br P O O O O O O C C C 0.108947 1.366563 -0.505280 -0.243418 -0.253246 -0.563503 0.014941 -0.319565 0.373520 0.219593 -0.198553 0.00000 1.04646823e+00 9.59454604e-01 -1.02313050e+00 1.50829278e+02 -8.77924776e+00 8.57575500e+01 8.61080698e+00 1.60500302e+00 5.51982711e+01 -7.2416 -4.4682 -0.0018 0.0007 0.0013 6.0669 27.9882 59.7143 84.5636 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.7341 59.6997 84.5589 112.2690 159.0285 182.2573 188.3013 213.9819 241.9870 279.8171 310.2248 326.9115 332.6016 365.6511 400.5417 487.5877 552.6920 605.3598 610.8654 685.8605 707.2779 715.6617 743.7495 781.7953 828.5251 845.0097 984.9803 1050.5462 1120.2271 1123.8424 1167.0736 1251.5837 1375.2319 1565.7633 1602.6957 3189.4704 3276.0009 3512.0849 3577.1382 10.6885 10.8280 11.8933 8.3815 5.4192 10.2784 5.5485 5.4788 2.2627 9.6253 3.4687 5.0231 3.5559 9.8548 7.2250 6.7321 6.7777 1.4962 4.7406 4.7134 11.5503 1.1606 8.1889 14.0858 1.4364 4.5980 1.5557 3.9282 2.5479 3.1768 1.2016 1.2932 3.1936 9.9704 8.4063 1.0919 1.0653 1.0643 1.0660 0.0048 0.0227 0.0501 0.0622 0.0807 0.2012 0.1159 0.1478 0.0781 0.4440 0.1967 0.3163 0.2318 0.7763 0.6829 0.9430 1.2198 0.3231 1.0422 1.3063 3.4043 0.3502 2.6689 5.0725 0.5810 1.9344 0.8893 2.5543 1.8838 2.3640 0.9643 1.1936 3.5586 14.4017 12.7220 6.5442 6.7364 7.7346 8.0366 0.9487 6.6936 0.7157 1.8858 21.4472 10.1552 8.6615 19.7788 44.2694 5.5700 12.3913 31.1027 40.1123 20.3477 79.4748 33.1730 9.7014 130.8036 11.6452 36.6956 208.8424 203.3505 41.6048 181.2776 57.7049 135.9194 97.5388 360.2708 45.7903 108.4771 451.5173 0.8722 60.4500 75.5077 339.1512 10.5364 339.7654 61.1550 103.0946 35 15 8 8 8 8 8 8 6 6 6 1 1 1 1 -0.06 -0.01 0.10 0.03 -0.07 0.02 -0.03 0.09 -0.07 -0.04 0.09 -0.12 0.06 0.05 0.35 0.12 -0.38 -0.05 0.07 0.10 -0.41 0.03 0.09 -0.04 -0.01 0.07 -0.09 0.03 0.08 -0.17 -0.05 0.03 0.02 -0.08 0.02 0.09 -0.05 0.23 -0.04 0.13 0.00 0.30 0.10 0.11 -0.45 -0.09 -0.06 0.07 0.14 0.02 -0.05 -0.03 0.14 -0.26 0.09 -0.11 0.21 -0.11 -0.09 0.01 0.47 0.16 -0.09 -0.06 0.02 0.13 -0.05 0.02 0.02 -0.02 0.08 -0.18 -0.04 0.04 -0.01 -0.05 0.04 -0.20 -0.06 0.07 -0.34 -0.13 -0.19 0.34 -0.22 0.00 -0.02 -0.08 -0.01 0.26 -0.01 0.03 -0.02 0.01 -0.04 0.04 -0.01 -0.04 -0.01 -0.12 0.08 0.03 0.15 0.07 0.16 0.07 -0.18 0.00 -0.07 -0.10 0.44 0.06 0.12 -0.60 -0.02 -0.02 0.00 -0.01 0.00 -0.10 -0.01 -0.01 0.04 0.00 -0.02 0.07 -0.10 0.15 0.05 0.32 -0.05 -0.15 -0.07 -0.08 0.32 -0.01 0.13 0.04 0.00 0.03 -0.03 -0.02 -0.19 -0.09 -0.26 0.19 0.06 0.09 0.09 0.01 0.13 0.03 -0.06 0.02 -0.23 -0.05 0.02 -0.20 0.13 -0.01 -0.20 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