Gaussian 09 GINC-KIMIK2131 CBGUSER 000068101 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 423.67899999999986 0 1 AuxInfo=1/0/N:7,8,9,10,11,12,1,2,3,4,5,6/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.1/rA:12BrBrBrBrO1O1C3C3C3C3C3C3/rB:;;;;;s1;s2s7;s3;s4s9;s5s7s9;s6s8s10;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12734.inp" -scrdir="/scratch/" chk=000068101.chk nprocshared=8 mem=31GB #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 000068101 1 2 3 4 5 6 7 8 9 10 11 12 79 79 79 79 16 16 12 12 12 12 12 12 78.9183361 78.9183361 78.9183361 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 3 3 3 3 0 0 0 0 0 0 0 0 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 1 2 3 4 5 6 7 7 8 9 9 10 7 8 9 10 11 12 8 11 12 10 11 12 1.8829 1.8829 1.8828 1.8829 1.2295 1.2295 1.3419 1.4907 1.4906 1.342 1.4907 1.4907 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 1 1 8 2 2 7 3 3 10 4 4 9 5 5 7 6 6 8 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 8 11 11 7 12 12 10 11 11 9 12 12 7 9 9 8 10 10 123.8554 115.2774 120.8672 123.8614 115.2832 120.8553 123.8631 115.2835 120.8534 123.8529 115.2852 120.8619 120.8629 120.8576 118.2795 120.8643 120.853 118.2828 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 1 1 11 11 1 1 8 8 2 2 7 7 3 3 11 11 3 3 10 10 4 4 9 9 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 10 10 10 10 11 11 11 11 12 12 12 12 2 12 2 12 5 9 5 9 6 10 6 10 4 12 4 12 5 7 5 7 6 8 6 8 0.0131 179.9995 -179.9915 -0.0051 0.0116 179.992 -179.9842 -0.0038 -0.002 179.9969 -179.9896 0.0093 0.011 -179.9963 -179.9971 -0.0045 -0.0183 -179.9987 179.9891 0.0087 -0.0122 179.9889 179.9946 -0.0044 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 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 12 12 12 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= 2346 NPrTT= 11218 LenC2= 2302 LenP2D= 8466. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 2.62D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00889 0.00889 0.00889 0.01587 0.01619 0.01940 0.01954 0.02195 0.02271 0.19111 0.19113 0.19116 0.20128 0.23170 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.27467 0.32009 0.32802 0.32926 0.33374 0.53472 0.60722 0.83651 0.91295 RFO step: Lambda=-1.61198610D-05 EMin= 8.89015362D-03 1 2 0.00166924 0.00000080 0.00000075 0.00000040 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3.63697 3.63695 3.63694 3.63696 2.37611 2.37611 2.59322 2.85051 2.85050 2.59323 2.85053 2.85052 2.15401 2.00598 2.12319 2.15404 2.00600 2.12315 2.15405 2.00599 2.12314 2.15401 2.00599 2.12318 2.12317 2.12316 2.03685 2.12318 2.12315 2.03686 -0.00001 -3.14158 -3.14156 0.00006 0.00045 3.14133 -3.14119 -0.00030 -0.00002 -3.14137 3.14155 0.00020 0.00001 -3.14158 3.14158 -0.00002 -0.00046 -3.14134 3.14116 0.00028 0.00002 3.14137 -3.14157 -0.00023 0.00014 0.00014 0.00015 0.00014 0.00069 0.00069 0.00021 -0.00095 -0.00095 0.00020 -0.00095 -0.00095 0.00028 -0.00029 0.00002 0.00027 -0.00030 0.00002 0.00027 -0.00030 0.00003 0.00028 -0.00030 0.00002 0.00002 0.00002 -0.00004 0.00002 0.00002 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00015 -0.00015 -0.00015 -0.00015 0.00017 0.00017 -0.00016 -0.00017 -0.00017 -0.00016 -0.00017 -0.00017 -0.00027 0.00013 0.00014 -0.00027 0.00012 0.00015 -0.00027 0.00012 0.00015 -0.00027 0.00012 0.00014 0.00015 0.00015 -0.00029 0.00014 0.00015 -0.00029 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00075 0.00076 0.00077 0.00076 0.00100 0.00099 0.00033 -0.00303 -0.00302 0.00032 -0.00304 -0.00304 0.00092 -0.00113 0.00021 0.00091 -0.00114 0.00024 0.00090 -0.00114 0.00024 0.00092 -0.00114 0.00022 0.00022 0.00023 -0.00045 0.00022 0.00024 -0.00045 -0.00002 -0.00011 -0.00020 -0.00029 -0.00195 0.00134 -0.00179 0.00150 0.00054 -0.00105 0.00063 -0.00096 0.00002 0.00009 0.00019 0.00026 0.00196 -0.00133 0.00180 -0.00149 -0.00055 0.00104 -0.00062 0.00097 0.00060 0.00061 0.00062 0.00061 0.00116 0.00116 0.00017 -0.00320 -0.00319 0.00016 -0.00321 -0.00321 0.00065 -0.00101 0.00036 0.00064 -0.00102 0.00038 0.00063 -0.00101 0.00039 0.00065 -0.00101 0.00036 0.00037 0.00037 -0.00074 0.00036 0.00038 -0.00074 -0.00002 -0.00011 -0.00020 -0.00029 -0.00193 0.00133 -0.00177 0.00149 0.00054 -0.00104 0.00062 -0.00095 0.00002 0.00009 0.00019 0.00026 0.00194 -0.00132 0.00179 -0.00147 -0.00055 0.00103 -0.00061 0.00097 3.63757 3.63756 3.63756 3.63757 2.37727 2.37727 2.59339 2.84731 2.84731 2.59339 2.84732 2.84731 2.15467 2.00498 2.12354 2.15468 2.00498 2.12353 2.15468 2.00498 2.12353 2.15467 2.00498 2.12354 2.12354 2.12354 2.03611 2.12354 2.12353 2.03611 -0.00003 3.14150 3.14143 -0.00023 -0.00149 -3.14053 3.14023 0.00119 0.00052 3.14078 -3.14101 -0.00075 0.00003 -3.14149 -3.14142 0.00024 0.00148 3.14052 -3.14024 -0.00119 -0.00053 -3.14079 3.14100 0.00074 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000950 0.000315 0.004070 0.001670 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.224291e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 3 4 5 6 7 7 8 9 9 10 7 8 9 10 11 12 8 11 12 10 11 12 1.9246 1.9246 1.9246 1.9246 1.2574 1.2574 1.3723 1.5084 1.5084 1.3723 1.5084 1.5084 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0007|-DE/DX = 0.0007|-DE/DX = 0.0002|-DE/DX = -0.0009|-DE/DX = -0.0009|-DE/DX = 0.0002|-DE/DX = -0.0009|-DE/DX = -0.0009 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 1 1 8 2 2 7 3 3 10 4 4 9 5 5 7 6 6 8 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 8 11 11 7 12 12 10 11 11 9 12 12 7 9 9 8 10 10 123.4159 114.9344 121.6497 123.4174 114.9351 121.6475 123.4179 114.9348 121.6472 123.4158 114.9348 121.6493 121.6487 121.6483 116.703 121.649 121.6476 116.7033 -DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-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 1 1 11 11 1 1 8 8 2 2 7 7 3 3 11 11 3 3 10 10 4 4 9 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 10 10 10 10 11 11 11 11 12 12 12 2 12 2 12 5 9 5 9 6 10 6 10 4 12 4 12 5 7 5 7 6 8 6 -0.0004 180.001 180.0021 0.0036 0.0257 -180.0149 180.0233 -0.0173 -0.0012 180.013 -180.0025 0.0116 0.0007 -179.9993 -180.001 -0.001 -0.0262 180.0144 -180.0246 0.016 0.0012 -180.013 180.0012 -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 0 423.67899999999986 AuxInfo=1/0/N:7,8,9,10,11,12,1,2,3,4,5,6/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.1/rA:12BrBrBrBrO1O1C3C3C3C3C3C3/rB:;;;;;s1;s2s7;s3;s4s9;s5s7s9;s6s8s10;/rC:;;;;;;;;;;;; 0.000000 3.440000 0.000000 5.686400 6.646043 0.000000 6.645957 5.686500 3.440000 0.000000 2.996164 5.226228 2.996164 5.226173 0.000000 5.226173 2.996259 5.226173 2.996164 5.330200 0.000000 1.882938 2.856845 4.254185 4.765908 2.369432 3.572992 0.000000 2.856819 1.882882 4.766045 4.254257 3.573121 2.369402 1.341900 0.000000 4.254257 4.766132 1.882799 2.856819 2.369402 3.573121 2.559300 2.889895 0.000000 4.765959 4.254257 2.856873 1.882882 3.573085 2.369348 2.889671 2.559300 1.342000 0.000000 2.857389 4.247607 2.857389 4.247540 1.229500 4.100700 1.490685 2.464832 1.490720 2.464780 0.000000 4.247473 2.857389 4.247607 2.857488 4.100700 1.229500 2.464642 1.490634 2.464884 1.490720 2.871200 0.000000 0.4101514 0.1921242 0.1308371 -10.01418 -10.01361 -10.01360 -1.02861 -1.02640 -0.86544 -0.84545 -0.79825 -0.79622 -0.76980 -0.70997 -0.66772 -0.59051 -0.58319 -0.53177 -0.46920 -0.45568 -0.44013 -0.43798 -0.41382 -0.41227 -0.40563 -0.39475 -0.37258 -0.34031 -0.30767 -0.30354 -0.30213 -0.29622 -0.28075 -0.27589 -0.27089 -0.26625 -0.25353 -0.25028 -0.18780 -0.09709 -0.09049 -0.07951 -0.06671 -0.05403 -0.01643 0.02311 0.02396 0.02726 0.03579 0.04103 0.04206 0.04760 0.05271 0.05515 0.06735 0.06869 0.07133 0.09646 0.11521 0.16032 0.17220 0.20034 0.23688 0.24561 0.25799 0.28347 0.31200 0.32453 0.32532 0.32549 0.32813 0.34862 0.34988 0.35559 0.36219 0.36251 0.38813 0.39311 0.39315 0.41003 0.42649 0.43324 0.43475 0.43785 0.44073 0.44304 0.47291 0.47642 0.48798 0.49954 0.51553 0.53092 0.58211 0.63669 0.63912 0.71515 0.74547 0.74898 0.77067 0.81085 0.84137 0.84527 0.93853 0.96401 0.97187 1.02452 1.02497 1.06482 1.61567 1.74799 6.21607 8.16732 8.97811 9.21967 22.20746 22.44474 22.51001 22.52536 22.65271 22.72710 41.49033 41.54351 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81020 -18.81020 -10.05044 -10.05041 -10.01421 -10.01418 -10.01361 -10.01360 -1.02861 -1.02640 -0.86544 -0.84545 -0.79825 -0.79622 -0.76980 -0.70997 -0.66772 -0.59051 -0.58319 -0.53177 -0.46920 -0.45568 -0.44013 -0.43798 -0.41382 -0.41227 -0.40563 -0.39475 -0.37258 -0.34031 -0.30767 -0.30354 -0.30213 -0.29622 -0.28075 -0.27589 -0.27089 -0.26625 -0.25353 -0.25028 -0.18780 -0.09709 -0.09049 -0.07951 -0.06671 -0.05403 -0.01643 0.02311 0.02396 0.02726 0.03579 0.04103 0.04206 0.04760 0.05271 0.05515 0.06735 0.06869 0.07133 0.09646 0.11521 0.16032 0.17220 0.20034 0.23688 0.24561 0.25799 0.28347 0.31200 0.32453 0.32532 0.32549 0.32813 0.34862 0.34988 0.35559 0.36219 0.36251 0.38813 0.39311 0.39315 0.41003 0.42649 0.43324 0.43475 0.43785 0.44073 0.44304 0.47291 0.47642 0.48798 0.49954 0.51553 0.53092 0.58211 0.63669 0.63912 0.71515 0.74547 0.74898 0.77067 0.81085 0.84137 0.84527 0.93853 0.96401 0.97187 1.02452 1.02497 1.06482 1.61567 1.74799 6.21607 8.16732 8.97811 9.21967 22.20746 22.44474 22.51001 22.52536 22.65271 22.72710 41.49033 41.54351 0.00005 0.00002 -0.00010 -0.00032 0.00025 -0.00026 -0.00034 -0.00021 0.01611 -0.01361 0.13983 -0.20490 -0.27524 0.27371 0.24437 -0.21536 -0.12001 0.13843 0.08867 -0.01385 0.09620 0.00000 -0.08897 -0.09382 -0.00004 0.02861 0.03225 -0.05092 0.00000 0.00000 0.00000 -0.01051 0.00000 -0.01223 -0.00523 -0.00763 0.00000 -0.01423 0.00000 -0.00232 -0.00001 -0.10087 -0.00016 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-0.00004 0.19517 -0.00008 0.29021 0.00041 -0.00038 3.10122 0.00013 3.65139 -0.00062 0.94047 -0.00224 -0.01088 -6.21740 -0.00151 0.02452 -0.01789 0.00041 0.00022 -0.17714 -2.36875 0.03738 1.60941 -0.00116 -0.00630 -0.00097 0.00069 -8.63923 0.02039 -0.76185 0.00589 -0.00178 -0.00159 0.00069 0.00078 0.00049 -1.16557 0.00337 0.00006 1.37654 0.01444 0.00129 -5.39743 -0.01090 -0.00202 0.00486 0.01758 -7.63721 0.00743 -4.72440 21.17686 -2.96310 0.06797 0.00161 0.00014 0.00076 -0.00281 2.00056 0.00232 -2.38508 -0.00008 0.57932 -0.00049 -0.00008 0.00305 0.00001 0.00004 0.00000 0.00124 -0.00320 0.00418 -0.00495 0.00008 0.00143 0.00702 -0.00116 0.03619 0.02495 0.03186 0.00001 0.00012 0.05161 -0.03141 0.00000 -0.02026 -0.00001 -0.02439 -0.00002 -0.03644 0.00002 0.13727 0.00072 -0.00009 0.05857 0.14157 -0.00005 -0.00002 0.00001 0.00000 -0.02847 -0.00002 0.00001 0.00001 0.00890 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.04365 -0.00006 0.00004 -0.00002 0.21564 0.00004 -0.00004 -0.19751 -0.24107 0.00004 -0.00008 0.00000 0.23564 0.00001 -0.00004 -0.22359 0.00006 -0.00001 -0.00001 0.13817 0.39411 0.00020 -1.53673 0.00004 -0.00022 -0.00026 -0.46161 2.76619 -0.00340 -0.00189 0.00202 -0.25462 0.49085 -0.00019 0.00077 -0.00536 -0.34837 0.00052 1.43557 -0.01002 0.00066 -0.65634 -0.00640 -2.67326 0.00203 -0.00083 0.00008 -0.78191 -0.00022 1.65909 0.00204 0.00012 0.18166 0.86320 -0.00417 0.47085 -0.00004 0.00024 0.00001 1.19447 -1.48577 0.00001 -0.00152 2.77392 -0.00059 -0.00139 0.01011 0.66530 2.80602 2.00147 -1.92788 -0.47389 -0.00020 1.61682 0.00070 0.08126 -0.00002 -0.07772 0.21788 0.00016 0.41401 0.23256 0.23245 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.06261 0.00000 -0.00001 -0.07449 -0.00010 -0.00002 0.00001 -0.00003 0.08835 0.00006 0.00004 -0.07521 -0.00002 -0.00001 -0.00001 -0.02038 -0.00002 -0.00001 -0.00003 -0.07037 0.00001 0.00001 0.00007 0.40384 0.00004 -0.00005 -0.00479 0.00026 -0.00019 -0.00026 -0.51990 -0.00057 0.00012 -0.00009 -0.16876 0.00008 0.00015 0.00001 0.00002 0.00001 -0.00016 -0.00007 0.00011 -0.00006 0.48131 0.00007 -0.00010 -0.00038 0.00010 -0.81047 -0.00445 0.00135 0.00178 1.35741 0.00018 0.00089 0.00098 0.00019 0.00006 -0.00014 0.38219 0.00001 0.00033 0.00052 0.00047 0.00177 1.04643 -0.00010 -0.00003 0.00227 -1.96477 0.00062 -0.00007 0.00018 0.00009 0.00018 -1.00542 0.00258 -1.63387 -0.00028 -0.00018 0.00057 0.00134 0.00005 -0.00003 -0.00131 0.00005 -0.00035 -0.00019 -0.00026 -0.00004 -0.00004 -0.00021 -0.00006 0.00045 0.00000 -0.00001 0.00003 -0.00001 0.00000 -0.00001 -0.00003 0.00000 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 4 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 1.21655 0.80054 1.05300 1.25484 1.33917 0.23475 0.37981 0.50845 0.01567 0.00969 0.01321 1.21655 0.80056 1.05298 1.25486 1.33918 0.23473 0.37980 0.50843 0.01567 0.00969 0.01321 1.21655 0.80057 1.05302 1.25485 1.33917 0.23472 0.37977 0.50842 0.01567 0.00969 0.01321 1.21655 0.80056 1.05298 1.25488 1.33917 0.23472 0.37981 0.50844 0.01567 0.00969 0.01321 1.13254 0.85905 0.98361 0.86339 1.36306 1.07756 0.92685 0.41661 0.17514 0.32430 1.13254 0.85905 0.98361 0.86339 1.36307 1.07757 0.92684 0.41662 0.17514 0.32430 1.17446 0.81381 0.73970 0.73424 0.83134 0.91871 0.81737 0.00089 0.04350 0.26345 1.17446 0.81381 0.73969 0.73421 0.83136 0.91872 0.81740 0.00083 0.04357 0.26346 1.17446 0.81381 0.73969 0.73423 0.83136 0.91869 0.81737 0.00086 0.04366 0.26349 1.17446 0.81381 0.73970 0.73427 0.83134 0.91867 0.81736 0.00087 0.04364 0.26348 1.17449 0.81378 0.79236 0.27441 0.91197 0.88097 0.72775 -0.25650 0.09445 0.13777 1.17449 0.81378 0.79236 0.27440 0.91198 0.88097 0.72776 -0.25654 0.09446 0.13777 -0.0002 0.0001 0.0001 0.0002 -93.3199 -116.3568 -102.4351 -0.0022 0.0003 0.0011 10.7174 -12.3196 1.6022 -0.0022 0.0003 0.0011 -0.0096 0.0042 0.0093 -0.0030 -0.0003 0.0023 -0.0023 0.0006 0.0029 -0.0035 -2923.0942 -1964.5142 -129.9809 -0.0096 0.0059 0.0013 -0.0013 0.0026 -0.0108 -719.0023 -564.1262 -323.3800 -0.0010 0.0024 0.0024 0 0 0 0 0 0 0 0 0 0 0 0 423.67899999999986 AuxInfo=1/0/N:7,8,9,10,11,12,1,2,3,4,5,6/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.1/rA:12BrBrBrBrO1O1C3C3C3C3C3C3/rB:;;;;;s1;s2s7;s3;s4s9;s5s7s9;s6s8s10;/rC:;;;;;;;;;;;; 0.000000 3.492113 0.000000 5.781064 6.753944 0.000000 6.753923 5.781068 3.492124 0.000000 3.055026 5.332458 3.055024 5.332449 0.000000 5.332453 3.055039 5.332459 3.055016 5.470000 0.000000 1.924603 2.914829 4.307080 4.831454 2.418006 3.654179 0.000000 2.914821 1.924591 4.831487 4.307086 3.654196 2.418008 1.372272 0.000000 4.307095 4.831494 1.924585 2.914817 2.418008 3.654196 2.568201 2.911858 0.000000 4.831460 4.307086 2.914834 1.924597 3.654182 2.418001 2.911813 2.568198 1.372276 0.000000 2.902972 4.329820 2.902969 4.329805 1.257381 4.212620 1.508426 2.516109 1.508433 2.516089 0.000000 4.329798 2.902967 4.329824 2.902977 4.212615 1.257385 2.516078 1.508420 2.516113 1.508430 2.955235 0.000000 0.3958511 0.1860298 0.1265553 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= 122 122 122 122 122 MxSgAt= 12 MxSgA2= 12. 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 12 12 12 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 12 12 12 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= 2346 NPrTT= 11218 LenC2= 2298 LenP2D= 8426. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 3.17D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 122 122 122 122 122 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 1 1 -431.853666909291 -431.675029381898 0.178637527393 -431.983356694521 -0.308327312623 -432.025191172132 -0.041834477611 -432.050663062045 -0.025471889913 -432.052556208237 -0.001893146191 -432.052714175508 -0.000157967271 -432.052710293504 0.000003882004 -432.052715963143 -0.000005669639 -432.052715989869 -0.000000026726 -432.052715989953 -0.000000000084 -432.052715990098 -0.000000000145 -432.052715990106 -0.000000000008 -432.052715990098 0.000000000008 -432.052715990 14 3.954484659307e+02 -2.070512205611e+03 7.023309251021e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31078063. IVT= 66438 IEndB= 66438 NGot= 4160749568 MDV= 4130648006 LenX= 4130648006 LenY= 4130632189 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -6.51803412e-05 5.15747236e-05 4.73013450e-05 1 2 3 4 5 6 7 8 9 10 11 12 35 35 35 35 8 8 6 6 6 6 6 6 0.013963304 0.010208893 0.000001484 0.013973050 -0.010216123 -0.000005308 -0.013998327 0.010230669 -0.000002375 -0.013970028 -0.010222880 0.000001034 0.000009899 0.044676495 0.000010116 0.000012792 -0.044688517 0.000002175 -0.004797682 0.015187225 0.000005466 -0.004828987 -0.015148878 0.000012950 0.004884512 0.015045488 0.000024010 0.004833401 -0.015050110 -0.000011442 -0.000031120 -0.023078333 -0.000037681 -0.000050815 0.023056071 -0.000000431 0.044688517 0.014203795 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -432.060752627634 -432.060809562461 -0.000056934827 -432.060764571842 0.000044990619 -432.060842759673 -0.000078187831 -432.060850085569 -0.000007325895 -432.060850188107 -0.000000102538 -432.060850206741 -0.000000018635 -432.060850206063 0.000000000678 -432.060850207143 -0.000000001080 -432.060850207152 -0.000000000009 -432.060850207165 -0.000000000013 -432.060850207 11 3.947906708796e+02 -2.050371053743e+03 6.926899937000e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31078063. IVT= 66438 IEndB= 66438 NGot= 4160749568 MDV= 4130648006 LenX= 4130648006 LenY= 4130632189 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= 7750 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.815538 -18.815534 -10.057794 -10.057767 -10.023707 -10.023673 -10.023254 -10.023243 -1.014373 -1.012380 -0.855481 -0.834086 -0.791673 -0.790757 -0.765338 -0.707786 -0.672728 -0.587687 -0.581508 -0.522739 -0.467314 -0.446907 -0.439272 -0.432312 -0.413665 -0.407094 -0.404928 -0.390632 -0.365566 -0.336314 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 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0.000032181 0.000209108 -0.000000414 0.000034413 -0.000210032 -0.000000656 -0.000036061 0.000210203 -0.000000518 -0.000033440 -0.000210140 -0.000000760 0.000000779 0.000692020 0.000031698 0.000001801 -0.000688395 0.000009906 -0.000905718 0.000381820 0.000028489 -0.000913824 -0.000377552 0.000006855 0.000920045 0.000375264 0.000027475 0.000908648 -0.000375854 0.000008313 -0.000003949 -0.001458550 -0.000085232 -0.000004875 0.001452107 -0.000025156 423.67899999999986 AuxInfo=1/0/N:7,8,9,10,11,12,1,2,3,4,5,6/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.1/rA:12BrBrBrBrO1O1C3C3C3C3C3C3/rB:;;;;;s1;s2s7;s3;s4s9;s5s7s9;s6s8s10;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000068101 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C6Br4O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 423.67899999999986 0 1 AuxInfo=1/0/N:7,8,9,10,11,12,1,2,3,4,5,6/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.1/rA:12BrBrBrBrO1O1C3C3C3C3C3C3/rB:;;;;;s1;s2s7;s3;s4s9;s5s7s9;s6s8s10;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13185.inp" -scrdir="/scratch/" chk=000068101-Freq.chk nprocshared=8 mem=31GB #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 000068101 1 2 3 4 5 6 7 8 9 10 11 12 79 79 79 79 16 16 12 12 12 12 12 12 78.9183361 78.9183361 78.9183361 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 3 3 3 3 0 0 0 0 0 0 0 0 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| 0.001458 0.000508 0.003397 0.001735 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -8.936022e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 530.8295485358 124 268 124 40 40 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 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 423.67899999999986 AuxInfo=1/0/N:7,8,9,10,11,12,1,2,3,4,5,6/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.1/rA:12BrBrBrBrO1O1C3C3C3C3C3C3/rB:;;;;;s1;s2s7;s3;s4s9;s5s7s9;s6s8s10;/rC:;;;;;;;;;;;; 0.000000 3.492113 0.000000 5.781064 6.753944 0.000000 6.753923 5.781068 3.492124 0.000000 3.055026 5.332458 3.055023 5.332449 0.000000 5.332452 3.055038 5.332459 3.055017 5.470000 0.000000 1.924603 2.914829 4.307080 4.831455 2.418006 3.654180 0.000000 2.914820 1.924591 4.831487 4.307087 3.654196 2.418008 1.372272 0.000000 4.307095 4.831494 1.924584 2.914818 2.418007 3.654197 2.568202 2.911859 0.000000 4.831459 4.307086 2.914834 1.924598 3.654181 2.418002 2.911812 2.568198 1.372276 0.000000 2.902972 4.329820 2.902969 4.329805 1.257381 4.212619 1.508426 2.516109 1.508434 2.516089 0.000000 4.329797 2.902967 4.329824 2.902977 4.212615 1.257385 2.516078 1.508420 2.516113 1.508430 2.955234 0.000000 C6Br4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 423.67899999999986 AuxInfo=1/0/N:7,8,9,10,11,12,1,2,3,4,5,6/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.1/rA:12BrBrBrBrO1O1C3C3C3C3C3C3/rB:;;;;;s1;s2s7;s3;s4s9;s5s7s9;s6s8s10;/rC:;;;;;;;;;;;; 0.3958511 0.1860298 0.1265553 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= 2346 NPrTT= 11218 LenC2= 2298 LenP2D= 8426. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 3.17D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 122 122 122 122 122 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 1 1 -431.864740256213 -431.533662264838 0.331077991375 -431.855486199485 -0.321823934647 -432.052034390549 -0.196548191063 -432.059296498421 -0.007262107873 -432.060509640475 -0.001213142053 -432.060846011044 -0.000336370570 -432.060842243115 0.000003767929 -432.060850092866 -0.000007849751 -432.060850206842 -0.000000113975 -432.060850206936 -0.000000000094 -432.060850207380 -0.000000000445 -432.060850207390 -0.000000000010 -432.060850207379 0.000000000011 -432.060850207 14 3.947906711540e+02 -2.050371072147e+03 6.926900022494e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31078255. IVT= 66630 IEndB= 66630 NGot= 4160749568 MDV= 4130647814 LenX= 4130647814 LenY= 4130631997 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 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= 4160749320 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31022684. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 8.62D-15 2.56D-09 XBig12= 1.46D+03 3.26D+01. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 8.62D-15 2.56D-09 XBig12= 7.15D+02 5.77D+00. 36 vectors produced by pass 2 Test12= 8.62D-15 2.56D-09 XBig12= 7.69D+00 8.41D-01. 36 vectors produced by pass 3 Test12= 8.62D-15 2.56D-09 XBig12= 3.05D-02 3.67D-02. 36 vectors produced by pass 4 Test12= 8.62D-15 2.56D-09 XBig12= 1.73D-05 8.56D-04. 22 vectors produced by pass 5 Test12= 8.62D-15 2.56D-09 XBig12= 7.71D-09 1.83D-05. 2 vectors produced by pass 6 Test12= 8.62D-15 2.56D-09 XBig12= 1.87D-12 2.00D-07. 1 vectors produced by pass 7 Test12= 8.62D-15 2.56D-09 XBig12= 2.59D-15 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 205 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.767 0.000 197.948 -0.001 0.001 44.762 328.093 -0.001 659.614 -0.001 -0.007 62.223 (Enter /mnt/data/applications/G09/g09/l716.exe) PT321.400S Thu Jun 1 16:20:22 2017 -18.81554 -18.81553 -10.05779 -10.05777 -10.02371 -10.02367 -10.02325 -10.02324 -1.01437 -1.01238 -0.85548 -0.83409 -0.79167 -0.79076 -0.76534 -0.70779 -0.67273 -0.58769 -0.58151 -0.52274 -0.46731 -0.44691 -0.43927 -0.43231 -0.41366 -0.40709 -0.40493 -0.39063 -0.36557 -0.33631 -0.30593 -0.30350 -0.30105 -0.29624 -0.28268 -0.27689 -0.27236 -0.26799 -0.25530 -0.25394 -0.19548 -0.11208 -0.09879 -0.09234 -0.07650 -0.07097 -0.03015 0.02342 0.02382 0.02579 0.02806 0.03556 0.04192 0.04657 0.04690 0.05437 0.06420 0.06793 0.07071 0.09437 0.10166 0.15131 0.17499 0.19006 0.22466 0.24466 0.24512 0.25344 0.30322 0.31089 0.32369 0.32499 0.32959 0.34994 0.35106 0.35365 0.35407 0.35494 0.38098 0.38775 0.39298 0.41026 0.42066 0.42153 0.43298 0.43800 0.44048 0.44641 0.45163 0.47225 0.47688 0.48706 0.49220 0.49248 0.58178 0.63582 0.64376 0.71168 0.74230 0.74462 0.75687 0.80864 0.83286 0.84007 0.92922 0.95617 0.96425 1.01154 1.01422 1.06374 1.61747 1.72968 6.02833 7.90985 8.63459 8.97526 22.20093 22.43846 22.49271 22.50841 22.62595 22.69453 41.48425 41.52882 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br Br Br Br O O C C C C C C 0.169500 0.169508 0.169510 0.169500 -0.128319 -0.128323 -0.309993 -0.309999 -0.310013 -0.310000 0.409313 0.409316 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br Br Br Br O O C C C C C C 0.169500 0.169508 0.169510 0.169500 -0.128319 -0.128323 -0.309993 -0.309999 -0.310013 -0.310000 0.409313 0.409316 0.00000 1.20835973e-05 1.58372573e-05 1.41914676e-04 1.95767438e+02 8.60421042e-05 1.97948170e+02 -5.60644024e-04 1.12288350e-03 4.47624367e+01 -2.6179 -0.0003 0.0001 0.0002 4.2394 7.1727 35.4419 41.8081 67.7529 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 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 35.4419 41.8081 67.7504 122.8267 132.1909 132.6282 164.1704 180.4689 203.1965 285.1103 285.8716 332.5362 332.6265 401.6712 456.3214 534.6156 595.4760 669.0325 721.8502 730.3009 811.3500 829.5003 900.1364 1012.1080 1154.1663 1164.4506 1525.2606 1550.9883 1569.5874 1572.8016 75.8284 17.6189 19.1202 77.9080 40.5838 66.4914 13.4207 56.9074 65.3898 12.3044 16.5790 20.7047 18.0513 12.3729 14.1466 12.0748 13.7714 12.6642 12.1960 12.5968 12.1109 12.8708 12.4706 12.0745 12.0553 12.0131 12.0099 12.5916 13.1898 12.5883 0.0561 0.0181 0.0517 0.6925 0.4178 0.6891 0.2131 1.0920 1.5907 0.5893 0.7983 1.3490 1.1767 1.1762 1.7356 2.0334 2.8771 3.3398 3.7442 3.9584 4.6972 5.2178 5.9532 7.2874 9.4616 9.5973 16.4618 17.8463 19.1451 18.3470 0.0000 2.5043 0.0000 0.0000 0.2452 0.5540 1.0328 0.0000 0.0000 0.0000 0.0000 1.3111 0.5078 0.0000 0.0000 0.0000 148.3720 0.0000 23.1752 0.0000 0.0000 43.4542 0.0000 408.2639 115.2636 0.0000 390.9346 0.0001 268.9978 0.0009 35 35 35 35 8 8 6 6 6 6 6 6 0.00 0.00 0.49 0.00 0.00 -0.49 0.00 0.00 -0.49 0.00 0.00 0.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.00 0.00 -0.11 0.00 0.00 -0.11 0.00 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.00 0.00 0.10 0.00 0.00 0.10 0.00 0.00 0.10 0.00 0.00 -0.60 0.00 0.00 -0.60 0.00 0.00 -0.12 0.00 0.00 -0.12 0.00 0.00 -0.12 0.00 0.00 -0.12 0.00 0.00 -0.31 0.00 0.00 -0.31 0.00 0.00 0.12 0.00 0.00 -0.12 0.00 0.00 0.12 0.00 0.00 -0.12 0.00 0.00 -0.65 0.00 0.00 0.65 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.23 0.00 0.00 0.23 -0.26 0.42 0.00 -0.26 -0.42 0.00 0.26 0.42 0.00 0.26 -0.42 0.00 0.00 -0.06 0.00 0.00 0.06 0.00 0.03 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 0.00 -0.06 0.00 0.00 0.06 0.00 -0.31 0.09 0.00 0.31 0.09 0.00 0.31 0.09 0.00 -0.31 0.09 0.00 0.00 -0.29 0.00 0.00 -0.29 0.00 -0.04 -0.25 0.00 0.04 -0.25 0.00 0.04 -0.25 0.00 -0.04 -0.25 0.00 0.00 -0.29 0.00 0.00 -0.29 0.00 0.05 -0.45 0.00 0.05 0.45 0.00 0.05 0.45 0.00 0.05 -0.45 0.00 -0.09 0.00 0.00 -0.09 0.00 0.00 -0.19 -0.01 0.00 -0.19 0.01 0.00 -0.19 0.01 0.00 -0.19 -0.01 0.00 -0.12 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.05 0.00 0.00 0.05 0.00 0.00 0.05 0.00 0.00 0.30 0.00 0.00 0.30 0.00 0.00 -0.42 0.00 0.00 -0.42 0.00 0.00 -0.42 0.00 0.00 -0.42 0.00 0.00 -0.24 0.00 0.00 -0.24 0.36 0.20 0.00 -0.36 0.20 0.00 0.36 -0.20 0.00 -0.36 -0.20 0.00 -0.17 0.00 0.00 0.17 0.00 0.00 0.13 0.21 0.00 -0.13 0.21 0.00 0.13 -0.21 0.00 -0.13 -0.21 0.00 0.12 0.00 0.00 -0.12 0.00 0.00 0.38 0.23 0.00 0.38 -0.23 0.00 -0.38 0.23 0.00 -0.38 -0.23 0.00 0.00 -0.07 0.00 0.00 0.07 0.00 0.21 0.02 0.00 0.21 -0.02 0.00 -0.21 0.02 0.00 -0.21 -0.02 0.00 0.00 -0.06 0.00 0.00 0.06 0.00 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 0.03 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.50 0.00 0.00 0.50 0.00 0.00 -0.50 0.00 0.00 -0.50 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.08 0.00 -0.01 -0.08 0.00 0.01 0.08 0.00 -0.01 0.08 0.00 -0.61 0.00 0.00 0.61 0.00 0.00 -0.08 0.16 0.01 0.08 0.16 0.01 -0.08 -0.16 -0.01 0.08 -0.16 -0.01 -0.22 0.00 0.00 0.22 0.00 0.00 -0.13 -0.11 0.00 0.12 -0.11 0.00 0.12 -0.11 0.00 -0.13 -0.11 0.00 0.01 0.40 0.00 0.01 0.40 0.00 -0.05 0.25 0.00 0.05 0.25 0.00 0.05 0.25 0.00 -0.05 0.25 0.00 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