Gaussian 09 GINC-KIMIK2160 CBGUSER 000007748 EM64L-G09RevD.01 14-Apr-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:5,4,7,6,1,3,2/CRV:4.3,6.1/rA:14BrOO1CCC3CHHHHHHH/rB:;;s2;s4;s2s3;s1s6;s4;s4;s5;s5;s5;s7;s7;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1123.inp" -scrdir="/scratch/" chk=000007748.chk nprocshared=12 mem=21GB #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 000007748 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 7 7 7 4 6 6 5 8 9 10 11 12 7 13 14 1.9393 1.4314 1.3688 1.2227 1.514 1.0957 1.0957 1.0936 1.0951 1.0949 1.5032 1.0919 1.0917 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 4 2 2 2 5 5 8 4 4 4 10 10 11 2 2 3 1 1 1 6 6 13 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 6 5 8 9 8 9 9 10 11 12 11 12 12 3 7 7 6 13 14 13 14 14 115.5704 109.0112 109.4596 109.4625 109.7377 109.7471 109.4083 110.9531 110.5983 110.605 108.8441 108.8495 106.8774 125.3716 108.068 126.5604 109.5971 106.8635 107.0935 110.6958 110.6575 111.7784 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 6 6 6 4 4 2 2 2 8 8 8 9 9 9 2 2 2 3 3 3 2 2 2 2 2 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 4 4 4 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 5 8 9 3 7 10 11 12 10 11 12 10 11 12 1 13 14 1 13 14 179.9993 -59.9625 59.9479 0.0073 179.9526 -179.9998 -59.1088 59.098 60.1339 -178.9751 -60.7683 -60.1243 60.7667 178.9735 177.7725 60.1481 -64.3442 -2.283 -119.9074 115.6003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 65 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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= 5637. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T EigKep= 5.23D-03 NBF= 85 NBsUse= 85 1.00D-06 EigRej= -1.00D+00 NBFU= 85 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00581 0.00715 0.01276 0.02102 0.04295 0.04699 0.05496 0.05669 0.05835 0.07126 0.07910 0.10627 0.13568 0.15865 0.15930 0.16000 0.16286 0.16435 0.17914 0.19948 0.22744 0.23133 0.24777 0.26602 0.29456 0.31400 0.33930 0.34163 0.34166 0.34241 0.34349 0.34631 0.34931 0.35446 0.50713 0.92139 RFO step: Lambda=-6.32029074D-07. 1 2 3 0.00163764 0.00000195 0.00000000 0.00001215 0.00001203 0.00001203 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 3.77176 2.83517 2.64035 2.35216 2.88033 2.08807 2.08795 2.08874 2.08467 2.08467 2.88523 2.07934 2.08003 2.02467 1.86325 1.88572 1.88547 1.96854 1.96861 1.88883 1.91265 1.93744 1.93753 1.89041 1.89040 1.89416 2.16921 1.86912 2.24485 1.97054 1.87078 1.86822 1.92323 1.92163 1.90741 -3.14107 -1.01930 1.02039 -0.00504 3.13277 3.14158 -1.05426 1.05419 1.07312 -3.12272 -1.01427 -1.07342 1.01393 3.12238 3.09911 1.00795 -1.09728 -0.04649 -2.13765 2.04030 0.00010 0.00021 -0.00022 -0.00038 -0.00001 -0.00007 -0.00007 -0.00006 0.00004 0.00003 0.00015 -0.00002 -0.00001 0.00003 0.00002 0.00001 0.00000 -0.00005 -0.00005 0.00007 0.00004 0.00005 0.00004 -0.00003 -0.00003 -0.00008 0.00007 0.00006 -0.00013 0.00014 -0.00003 -0.00003 -0.00004 -0.00004 -0.00001 0.00000 -0.00004 0.00005 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00003 -0.00001 -0.00004 0.00002 -0.00003 -0.00006 0.00000 0.00046 0.00056 -0.00008 -0.00040 -0.00003 -0.00024 -0.00025 -0.00025 -0.00004 -0.00005 0.00022 -0.00015 -0.00015 0.00024 0.00003 -0.00014 -0.00016 -0.00013 -0.00014 0.00055 0.00037 0.00016 0.00016 -0.00012 -0.00012 -0.00047 -0.00009 0.00057 -0.00034 0.00059 -0.00001 0.00005 -0.00023 -0.00021 -0.00019 0.00005 -0.00017 0.00029 0.00024 -0.00027 0.00000 0.00019 -0.00019 0.00023 0.00041 0.00004 -0.00024 -0.00006 -0.00043 -0.00041 -0.00063 -0.00011 -0.00095 -0.00117 -0.00065 -0.00002 0.00025 -0.00047 -0.00010 -0.00011 -0.00003 -0.00003 0.00005 0.00016 0.00016 0.00023 0.00009 0.00012 -0.00034 -0.00021 0.00003 -0.00002 -0.00016 -0.00016 0.00053 0.00006 0.00009 0.00009 0.00008 0.00008 -0.00041 0.00061 -0.00034 -0.00027 0.00011 0.00003 -0.00010 0.00007 -0.00005 -0.00006 0.00015 -0.00014 0.00048 -0.00026 -0.00053 0.00001 0.00020 -0.00019 0.00020 0.00039 0.00000 -0.00025 -0.00006 -0.00045 -0.00251 -0.00268 -0.00260 -0.00279 -0.00295 -0.00288 0.00045 0.00080 -0.00055 -0.00050 -0.00014 -0.00027 -0.00027 -0.00021 0.00012 0.00011 0.00045 -0.00006 -0.00003 -0.00010 -0.00018 -0.00011 -0.00018 -0.00030 -0.00031 0.00106 0.00043 0.00025 0.00025 -0.00004 -0.00004 -0.00087 0.00047 0.00018 -0.00065 0.00069 0.00002 -0.00005 -0.00016 -0.00027 -0.00025 0.00021 -0.00032 0.00077 -0.00003 -0.00080 0.00001 0.00039 -0.00038 0.00043 0.00081 0.00004 -0.00050 -0.00012 -0.00089 -0.00293 -0.00330 -0.00272 -0.00374 -0.00412 -0.00353 3.77220 2.83598 2.63980 2.35165 2.88019 2.08780 2.08768 2.08853 2.08478 2.08479 2.88569 2.07928 2.08000 2.02457 1.86307 1.88562 1.88529 1.96823 1.96830 1.88989 1.91307 1.93769 1.93777 1.89037 1.89037 1.89328 2.16968 1.86930 2.24420 1.97124 1.87080 1.86817 1.92307 1.92136 1.90716 -3.14087 -1.01962 1.02116 -0.00506 3.13197 3.14158 -1.05387 1.05381 1.07355 -3.12191 -1.01422 -1.07392 1.01381 3.12149 3.09618 1.00464 -1.10000 -0.05023 -2.14177 2.03677 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000382 0.000083 0.006995 0.001638 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.335944e-07 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 7 7 7 4 6 6 5 8 9 10 11 12 7 13 14 1.9959 1.5003 1.3972 1.2447 1.5242 1.105 1.1049 1.1053 1.1032 1.1032 1.5268 1.1003 1.1007 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 4 2 2 2 5 5 8 4 4 4 10 10 11 2 2 3 1 1 1 6 6 13 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 6 5 8 9 8 9 9 10 11 12 11 12 12 3 7 7 6 13 14 13 14 14 116.0051 106.7563 108.044 108.0296 112.789 112.7932 108.2222 109.5867 111.0073 111.012 108.3128 108.312 108.5271 124.2865 107.0924 128.6207 112.9039 107.1879 107.0413 110.193 110.1014 109.2865 -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 = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 6 6 6 4 4 2 2 2 8 8 8 9 9 9 2 2 2 3 3 2 2 2 2 2 4 4 4 4 4 4 4 4 4 6 6 6 6 6 4 4 4 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 5 8 9 3 7 10 11 12 10 11 12 10 11 12 1 13 14 1 13 -179.9703 -58.4015 58.4638 -0.2886 179.4944 179.999 -60.4047 60.4006 61.4852 -178.9185 -58.1132 -61.5025 58.0938 178.8991 177.5658 57.751 -62.8697 -2.6637 -122.4784 -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 = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 159.94559999999996 AuxInfo=1/0/N:5,4,7,6,1,3,2/CRV:4.3,6.1/rA:14BrOO1CCC3CHHHHHHH/rB:;;s2;s4;s2s3;s1s6;s4;s4;s5;s5;s5;s7;s7;/rC:;;;;;;;;;;;;;; 0.000000 4.053283 0.000000 3.003666 2.303558 0.000000 5.192744 1.431419 2.710463 0.000000 6.442335 2.398531 4.200256 1.513966 0.000000 2.824114 1.368823 1.222706 2.369395 3.665460 0.000000 1.939264 2.325815 2.438042 3.662815 4.705940 1.503151 0.000000 5.351727 2.072340 2.684626 1.095722 2.147828 2.648375 4.013097 0.000000 5.328270 2.072332 2.684540 1.095664 2.147904 2.648287 4.013587 1.788564 0.000000 7.327832 3.355867 4.828570 2.161501 1.093564 4.508596 5.681614 2.496714 2.496765 0.000000 6.590615 2.655849 4.627436 2.158211 1.095089 3.952138 4.797133 3.062379 2.496400 1.780087 0.000000 6.609218 2.655796 4.627409 2.158172 1.094925 3.952128 4.796674 2.496316 3.062325 1.780012 1.759062 0.000000 2.486273 2.601180 3.139885 3.959804 4.809781 2.147515 1.091908 4.556077 4.194582 5.824118 4.648932 4.972250 0.000000 2.489399 2.633429 3.117956 3.983413 4.849530 2.146877 1.091697 4.201165 4.577033 5.858628 5.024075 4.689974 1.807927 0.000000 8.1491359 0.5966696 0.5619906 -9.89862 -1.04545 -0.96503 -0.78009 -0.72628 -0.66257 -0.58645 -0.52494 -0.47307 -0.46974 -0.43467 -0.42110 -0.37628 -0.37045 -0.36601 -0.35505 -0.32770 -0.31330 -0.27306 -0.24910 -0.24536 -0.24139 -0.05463 -0.04427 0.04202 0.04634 0.05065 0.08083 0.09196 0.10863 0.12817 0.13806 0.16012 0.16047 0.17477 0.17790 0.19200 0.20505 0.24088 0.24623 0.26534 0.26865 0.29244 0.29431 0.30559 0.35152 0.36380 0.37302 0.41564 0.45381 0.45654 0.47466 0.49134 0.52611 0.58500 0.65876 0.68964 0.75721 0.82065 0.84720 0.86132 0.88835 0.93568 0.98929 1.03358 1.05691 1.06312 1.08554 1.10077 1.22692 1.25391 1.63914 1.69753 6.47754 22.35950 22.48387 22.57652 22.61849 41.49472 41.51749 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 -18.82125 -18.77533 -10.04415 -9.96477 -9.96153 -9.89862 -1.04545 -0.96503 -0.78009 -0.72628 -0.66257 -0.58645 -0.52494 -0.47307 -0.46974 -0.43467 -0.42110 -0.37628 -0.37045 -0.36601 -0.35505 -0.32770 -0.31330 -0.27306 -0.24910 -0.24536 -0.24139 -0.05463 -0.04427 0.04202 0.04634 0.05065 0.08083 0.09196 0.10863 0.12817 0.13806 0.16012 0.16047 0.17477 0.17790 0.19200 0.20505 0.24088 0.24623 0.26534 0.26865 0.29244 0.29431 0.30559 0.35152 0.36380 0.37302 0.41564 0.45381 0.45654 0.47466 0.49134 0.52611 0.58500 0.65876 0.68964 0.75721 0.82065 0.84720 0.86132 0.88835 0.93568 0.98929 1.03358 1.05691 1.06312 1.08554 1.10077 1.22692 1.25391 1.63914 1.69753 6.47754 22.35950 22.48387 22.57652 22.61849 41.49472 41.51749 -0.00004 -0.00004 -0.00029 0.00005 -0.00012 -0.00008 0.00885 0.01455 0.41912 0.22377 0.33258 0.16233 0.07000 0.02332 0.00340 0.00068 0.05593 0.08639 -0.00463 -0.03724 0.09018 -0.00086 0.00482 -0.00006 -0.00541 -0.00079 -0.01757 0.02621 -0.19144 0.05423 -0.00161 0.00230 -0.06290 -0.00284 -0.00852 0.04277 0.00086 -0.00186 0.00741 0.00196 -0.01932 0.00132 -0.00452 0.00204 -0.00167 -0.00015 -0.01635 -0.00214 -0.04616 -0.00026 -0.11674 -0.04578 0.00455 -0.12508 0.01682 -0.00170 0.01956 -0.03256 0.06439 -0.08821 -0.01154 0.00337 -0.03295 -0.00343 -0.04196 -0.00809 -0.08866 -0.03137 0.02357 0.06856 0.00229 -0.00688 0.01311 -0.00610 -0.01126 0.00690 0.00003 -0.01805 -2.20820 0.03020 0.01478 -0.01737 0.00473 0.01177 0.00003 -0.00009 0.00034 0.00068 0.00223 0.00010 0.00029 -0.00288 0.00024 0.23529 0.14554 0.24915 0.13979 0.06249 0.02734 0.00345 0.00015 0.09148 0.10018 -0.00597 -0.04951 0.12154 -0.00185 -0.00638 0.00167 0.00632 -0.00214 -0.02689 0.07178 -0.52951 0.25231 -0.00432 -0.06398 -0.13551 -0.04205 -0.09378 0.13068 -0.05827 -0.00586 0.03334 -0.00220 -0.03449 0.00894 0.01686 0.03818 0.28964 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0.00005 0.00000 -0.00035 -0.00031 -0.00005 -0.00006 0.00498 0.00064 0.06618 -0.00993 -0.07957 -0.07680 -0.05037 -0.12313 0.10406 0.15005 0.00443 0.05719 -0.12636 0.00017 0.05840 -0.04492 -0.00660 0.00518 0.05430 -0.08465 0.00256 -0.09461 -0.02565 -0.03730 0.00118 0.00103 -0.01892 0.02815 -0.01089 -0.05564 -0.07911 -0.02626 0.02060 0.06473 -0.00804 -0.07860 0.01974 -0.03436 0.01074 -0.00658 0.02215 -0.09265 0.06404 0.00395 -0.03034 0.01332 -0.03932 -0.08659 -0.02055 0.01310 0.02469 -0.04101 0.09995 -0.20189 -0.05473 0.10022 0.07524 -0.13711 0.21941 -0.24062 0.13226 0.10619 -0.04924 0.52848 0.25152 -0.71515 0.10201 -0.84010 -0.74229 0.01919 0.03065 -0.06746 0.08874 0.02232 0.00290 0.00933 -0.00051 -0.00263 0.00287 0.00000 0.00015 0.00131 0.00394 0.00046 0.00016 -0.01211 -0.00769 -0.01385 -0.00337 -0.01120 -0.02079 -0.02105 -0.05474 0.05233 0.05296 0.01588 0.04691 -0.05714 -0.01788 0.06866 -0.04567 0.00237 0.03856 0.05889 -0.13979 0.00542 -0.30571 -0.08159 -0.49258 0.23862 0.01942 0.08947 0.12094 -0.11563 -1.00825 -1.21680 -0.42826 0.31113 1.14919 -0.10758 -1.37008 0.08800 -0.34106 -0.07646 -0.07518 0.07712 -1.10651 0.48177 0.16306 -0.19750 -0.18730 -0.85770 -0.17305 -0.02683 0.18477 0.14585 -0.17857 0.62421 -0.04691 0.33723 -0.28090 -0.20409 -0.16010 -0.22487 0.17378 -1.09074 -0.53206 0.70378 -1.26364 -0.51727 1.48584 -0.37302 1.91444 0.43542 -0.03844 -0.21626 0.13171 -0.20957 -0.12711 -0.01718 -0.13275 0.02655 0.00214 -0.02019 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 1.21281 0.76782 0.98873 1.29728 1.37341 0.21747 0.46876 0.55007 0.02484 0.02180 0.02216 1.13232 0.85935 0.94887 0.87210 0.99469 1.19764 1.26287 0.12040 0.38463 0.46196 1.13251 0.85915 0.97883 0.84554 1.31165 1.07628 1.00142 0.42279 0.19821 0.36457 1.17432 0.81428 0.74988 0.57417 0.77114 0.86197 0.98830 0.00993 0.08750 0.19896 1.17418 0.81434 0.72682 0.67357 0.88529 0.91397 0.93960 0.14093 0.18562 0.22680 1.17454 0.81408 0.80964 0.15149 0.84332 0.89333 0.74184 0.02036 0.05806 0.14738 1.17428 0.81412 0.72137 0.86914 0.76644 0.91402 0.98829 0.09385 0.18237 0.30043 0.51726 0.25236 0.51726 0.25223 0.51119 0.26963 0.51247 0.25784 0.51254 0.25779 0.50688 0.18265 0.50693 0.18215 -3.1683 -2.0145 0.0430 3.7547 -51.4218 -53.8052 -49.5903 -4.1615 0.1087 -0.0944 0.1839 -2.1995 2.0155 -4.1615 0.1087 -0.0944 -103.7572 0.8041 1.2071 -26.7668 8.7408 0.1547 -26.9881 1.2845 0.2342 -0.2531 -1715.1553 -206.7773 -73.9097 37.0263 1.0283 7.7060 0.0914 3.0125 -0.2941 -324.3271 -308.5202 -40.4479 -0.8575 0.8603 3.4491 0 0 0 0 0 0 0 0 0 0 0 0 0 0 159.94559999999996 AuxInfo=1/0/N:5,4,7,6,1,3,2/CRV:4.3,6.1/rA:14BrOO1CCC3CHHHHHHH/rB:;;s2;s4;s2s3;s1s6;s4;s4;s5;s5;s5;s7;s7;/rC:;;;;;;;;;;;;;; 0.000000 4.175813 0.000000 3.200524 2.336859 0.000000 5.404712 1.500309 2.774728 0.000000 6.600149 2.427488 4.261264 1.524206 0.000000 2.947345 1.397213 1.244709 2.457914 3.726529 0.000000 1.995928 2.353149 2.500550 3.761956 4.757434 1.526798 0.000000 5.545935 2.121048 2.716728 1.104956 2.202005 2.706669 4.087401 0.000000 5.525643 2.120816 2.713957 1.104896 2.202010 2.706868 4.093010 1.790323 0.000000 7.518573 3.399492 4.905909 2.162053 1.105313 4.586997 5.752489 2.550376 2.550516 0.000000 6.725878 2.682533 4.681115 2.178464 1.103158 4.006716 4.842426 3.115712 2.549715 1.790228 0.000000 6.742415 2.682572 4.682705 2.178527 1.103162 4.006479 4.837498 2.549876 3.115738 1.790223 1.790897 0.000000 2.548029 2.597684 3.208121 4.031557 4.819311 2.168333 1.100338 4.608010 4.262357 5.854299 4.650486 4.969097 0.000000 2.546161 2.637366 3.180700 4.055988 4.865018 2.167444 1.100702 4.257401 4.634627 5.892130 5.037141 4.692044 1.795091 0.000000 7.6055830 0.5615197 0.5282832 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= 84 84 84 84 84 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 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= 1518 LenP2D= 5598. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T EigKep= 5.87D-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= 84 84 84 84 84 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -319.885401641698 -319.844227925647 0.041173716052 -319.991132960409 -0.146905034763 -319.951760286703 0.039372673706 -320.043295658830 -0.091535372127 -320.061301212802 -0.018005553972 -320.061525112028 -0.000223899226 -320.061532307171 -0.000007195143 -320.061532897558 -0.000000590387 -320.061532936198 -0.000000038641 -320.061532940520 -0.000000004321 -320.061532940599 -0.000000000079 -320.061532940603 -0.000000000005 -320.061532940605 -0.000000000002 -320.061532941 14 3.102114743937e+02 -1.309672067153e+03 3.964546385951e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7630189. IVT= 41783 IEndB= 41783 NGot= 2818572288 MDV= 2811849166 LenX= 2811849166 LenY= 2811841500 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. -1.24649611e+00 -7.92559282e-01 1.69120364e-02 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 0.024254188 0.005185958 -0.000412102 0.005522021 -0.023157337 0.000015694 -0.000867651 0.035144019 0.000036207 -0.028916425 0.015521629 -0.000104035 0.001987792 -0.009446666 -0.000067393 0.006131095 -0.020346730 0.000135733 0.000126694 -0.003833845 -0.000476635 0.002666280 0.006813674 0.003236400 0.002757774 0.006779081 -0.003250247 -0.004445385 0.004492711 -0.000043675 -0.001589038 -0.002570186 -0.005793053 -0.001687520 -0.002599823 0.005867001 -0.003189768 -0.006047454 -0.001537548 -0.002750057 -0.005935032 0.002393652 0.035144019 0.010243693 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -320.068187587971 -320.068668628275 -0.000481040305 -320.068574710606 0.000093917670 -320.068686111500 -0.000111400894 -320.068691285722 -0.000005174222 -320.068691748537 -0.000000462816 -320.068691759796 -0.000000011258 -320.068691760384 -0.000000000589 -320.068691760452 -0.000000000067 -320.068691760454 -0.000000000003 -320.068691760 10 3.097564858792e+02 -1.297354437678e+03 3.906561245938e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7630189. IVT= 41783 IEndB= 41783 NGot= 2818572288 MDV= 2811849166 LenX= 2811849166 LenY= 2811841500 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 -18.818673 -18.776648 -10.047008 -9.972645 -9.968239 -9.905335 -1.021556 -0.945961 -0.768060 -0.719135 -0.662517 -0.582019 -0.519326 -0.464862 -0.456457 -0.427566 -0.415099 -0.373257 -0.366163 -0.365085 -0.351356 -0.327791 -0.316252 -0.270472 -0.248592 -0.247179 -0.242845 -0.063049 -0.059239 0.039473 0.047419 0.050262 0.054253 0.089365 0.101475 0.119591 0.135877 0.151768 0.154093 0.170225 0.172111 0.183249 0.194305 0.236902 0.245948 0.261170 0.266859 0.289777 0.292246 0.297090 0.335665 0.352145 0.374414 0.415207 0.439893 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57.403018 57.404262 57.383255 57.382396 105.849293 105.844175 3.097564858792D+02 PT324.100S 2017-04-14T21:02:15.000+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 0.054858 -0.234818 -0.190950 -0.230444 -0.681133 0.345977 -0.824301 0.230388 0.230510 0.219179 0.229684 0.229668 0.310467 0.310915 0.00000 -9.90534 -1.02156 -0.94596 -0.76806 -0.71914 -0.66252 -0.58202 -0.51933 -0.46486 -0.45646 -0.42757 -0.41510 -0.37326 -0.36616 -0.36508 -0.35136 -0.32779 -0.31625 -0.27047 -0.24859 -0.24718 -0.24285 -0.06305 -0.05924 0.03947 0.04742 0.05026 0.05425 0.08936 0.10148 0.11959 0.13588 0.15177 0.15409 0.17023 0.17211 0.18325 0.19431 0.23690 0.24595 0.26117 0.26686 0.28978 0.29225 0.29709 0.33566 0.35215 0.37441 0.41521 0.43989 0.45801 0.46866 0.47627 0.50937 0.57810 0.66206 0.68512 0.75837 0.81306 0.84203 0.85667 0.88870 0.92926 0.97909 1.02833 1.04695 1.05580 1.07176 1.08577 1.22621 1.24049 1.63478 1.67614 6.25796 22.34939 22.47377 22.56021 22.60662 41.48525 41.51263 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 -18.81867 -18.77665 -10.04701 -9.97265 -9.96824 -9.90534 -1.02156 -0.94596 -0.76806 -0.71914 -0.66252 -0.58202 -0.51933 -0.46486 -0.45646 -0.42757 -0.41510 -0.37326 -0.36616 -0.36508 -0.35136 -0.32779 -0.31625 -0.27047 -0.24859 -0.24718 -0.24285 -0.06305 -0.05924 0.03947 0.04742 0.05026 0.05425 0.08936 0.10148 0.11959 0.13588 0.15177 0.15409 0.17023 0.17211 0.18325 0.19431 0.23690 0.24595 0.26117 0.26686 0.28978 0.29225 0.29709 0.33566 0.35215 0.37441 0.41521 0.43989 0.45801 0.46866 0.47627 0.50937 0.57810 0.66206 0.68512 0.75837 0.81306 0.84203 0.85667 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0.00014 -0.01390 -0.00604 -0.01368 -0.00395 -0.01119 -0.01736 -0.02648 -0.04969 0.06447 0.06420 0.01185 0.05089 0.00246 -0.06524 0.06432 -0.04548 0.00437 0.03806 0.05439 -0.12197 0.04478 0.12400 -0.27456 -0.48233 0.22656 0.04760 0.03838 0.10804 -0.07179 0.46576 -1.49537 -0.53180 0.52903 1.39134 0.27393 -0.87052 0.07986 -0.08368 -0.26762 -0.00907 0.09457 0.27511 -0.93674 0.50710 -0.09218 -0.19337 -0.75621 -0.20479 0.10067 0.24967 -0.03718 -0.12121 0.63084 -0.15717 0.35697 -0.27977 -0.19624 -0.14428 -0.23310 0.12316 -1.16580 -0.33126 -0.47953 -1.20690 1.70376 -0.70290 -0.46218 1.61885 0.35574 -0.05327 -0.24337 0.14799 -0.21981 -0.12909 -0.01309 -0.13942 0.02123 0.00275 -0.02254 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 1.21434 0.76906 0.95248 1.32051 1.37372 0.21004 0.50229 0.55745 0.02318 0.02193 0.02300 1.13243 0.85927 0.95293 0.89504 0.97418 1.17846 1.25651 0.15077 0.39795 0.47282 1.13256 0.85912 0.98058 0.85648 1.30880 1.05803 1.00319 0.43297 0.20379 0.37116 1.17445 0.81424 0.75204 0.60108 0.73928 0.85045 0.98082 0.02169 0.09015 0.19789 1.17421 0.81437 0.72626 0.68312 0.87975 0.90521 0.93737 0.14317 0.17751 0.22855 1.17465 0.81409 0.81053 0.19116 0.82827 0.88023 0.72714 0.01553 0.04912 0.15937 1.17436 0.81416 0.72058 0.87403 0.74046 0.90325 0.98273 0.10131 0.18883 0.27136 0.51261 0.25325 0.51258 0.25293 0.50652 0.27781 0.50857 0.25983 0.50858 0.25999 0.50351 0.19138 0.50338 0.19128 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 0.032007 -0.270361 -0.206677 -0.222093 -0.669521 0.349913 -0.771053 0.234141 0.234496 0.215676 0.231605 0.231422 0.305108 0.305336 0.00000 -1.33131141e+00 -7.83194491e-01 2.38493377e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3839 -1.9907 0.0606 3.9264 -50.8332 -53.9391 -49.8471 -4.2493 0.1208 -0.1038 0.7066 -2.3993 1.6927 -4.2493 0.1208 -0.1038 -111.3874 2.7967 1.5293 -30.1078 9.4188 0.2445 -29.5138 2.2886 0.3548 -0.2537 -1797.2949 -219.2240 -74.5501 52.5438 1.2506 22.0064 -0.0764 3.6141 -0.4877 -346.2711 -326.1312 -42.2798 -0.8491 1.0793 8.9723 0 -320.0686918 7.399E-9 1.384E-4 0.5253301,-1.7838178,1.2584878,-3.1592241,0.089787,-0.0772086 C01 [X(C4H7Br1O2)] -1.3313114 -0.7831945 0.0238493 @ 0.000108535 -0.000001829 -0.000010824 0.000368502 -0.000015895 -0.000019278 0.000032977 -0.000387716 0.000047848 -0.000105988 0.000297878 0.000011807 -0.000004354 0.000232793 0.000003206 -0.000438348 0.000298222 -0.000067784 0.000133993 -0.000003530 0.000008720 -0.000034658 -0.000101070 -0.000013008 -0.000031156 -0.000108226 0.000005968 0.000031728 -0.000064274 -0.000000398 -0.000015376 -0.000080236 0.000011736 -0.000014354 -0.000077426 -0.000010401 -0.000028431 -0.000004393 0.000035854 -0.000003071 0.000015701 -0.000003446 159.94559999999996 AuxInfo=1/0/N:5,4,7,6,1,3,2/CRV:4.3,6.1/rA:14BrOO1CCC3CHHHHHHH/rB:;;s2;s4;s2s3;s1s6;s4;s4;s5;s5;s5;s7;s7;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2120 CBGUSER 000007748 EM64L-G09RevD.01 14-Apr-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:5,4,7,6,1,3,2/CRV:4.3,6.1/rA:14BrOO1CCC3CHHHHHHH/rB:;;s2;s4;s2s3;s1s6;s4;s4;s5;s5;s5;s7;s7;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25672.inp" -scrdir="/scratch/" chk=000007748-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000007748 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| 0.000440 0.000133 0.101642 0.028846 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.106513e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 276.8731406568 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:5,4,7,6,1,3,2/CRV:4.3,6.1/rA:14BrOO1CCC3CHHHHHHH/rB:;;s2;s4;s2s3;s1s6;s4;s4;s5;s5;s5;s7;s7;/rC:;;;;;;;;;;;;;; 0.000000 4.175813 0.000000 3.200524 2.336858 0.000000 5.404711 1.500308 2.774728 0.000000 6.600149 2.427488 4.261264 1.524206 0.000000 2.947345 1.397213 1.244709 2.457913 3.726529 0.000000 1.995928 2.353150 2.500550 3.761957 4.757435 1.526799 0.000000 5.545934 2.121047 2.716727 1.104957 2.202006 2.706669 4.087402 0.000000 5.525643 2.120816 2.713957 1.104896 2.202010 2.706868 4.093011 1.790324 0.000000 7.518573 3.399491 4.905909 2.162053 1.105313 4.586997 5.752489 2.550376 2.550515 0.000000 6.725878 2.682532 4.681115 2.178464 1.103158 4.006716 4.842426 3.115712 2.549714 1.790228 0.000000 6.742415 2.682571 4.682704 2.178527 1.103162 4.006479 4.837499 2.549876 3.115738 1.790222 1.790897 0.000000 2.548029 2.597685 3.208121 4.031557 4.819312 2.168334 1.100338 4.608011 4.262358 5.854299 4.650486 4.969098 0.000000 2.546161 2.637366 3.180699 4.055987 4.865019 2.167443 1.100702 4.257401 4.634628 5.892130 5.037140 4.692045 1.795091 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:5,4,7,6,1,3,2/CRV:4.3,6.1/rA:14BrOO1CCC3CHHHHHHH/rB:;;s2;s4;s2s3;s1s6;s4;s4;s5;s5;s5;s7;s7;/rC:;;;;;;;;;;;;;; 7.6055843 0.5615197 0.5282833 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= 1518 LenP2D= 5598. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 85 RedAO= T EigKep= 5.87D-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= 84 84 84 84 84 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -319.896154381478 -319.826686102226 0.069468279253 -319.987954223560 -0.161268121334 -319.941503457841 0.046450765720 -320.054743037544 -0.113239579703 -320.068400492638 -0.013657455094 -320.068683687523 -0.000283194885 -320.068697502592 -0.000013815069 -320.068697957079 -0.000000454487 -320.068697991497 -0.000000034417 -320.068697996505 -0.000000005009 -320.068697996844 -0.000000000339 -320.068697996853 -0.000000000009 -320.068697996855 -0.000000000002 -320.068697997 14 3.097564311863e+02 -1.297354356456e+03 3.906560866158e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=7629989. IVT= 41583 IEndB= 41583 NGot= 2818572288 MDV= 2811849366 LenX= 2811849366 LenY= 2811841700 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= 2818572059 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=7606895. 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. 44 vectors produced by pass 0 Test12= 3.48D-15 2.22D-09 XBig12= 9.64D+01 4.93D+00. AX will form 44 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 3.48D-15 2.22D-09 XBig12= 3.36D+01 1.31D+00. 42 vectors produced by pass 2 Test12= 3.48D-15 2.22D-09 XBig12= 9.53D-02 5.56D-02. 42 vectors produced by pass 3 Test12= 3.48D-15 2.22D-09 XBig12= 7.43D-05 1.36D-03. 25 vectors produced by pass 4 Test12= 3.48D-15 2.22D-09 XBig12= 8.83D-09 1.31D-05. 3 vectors produced by pass 5 Test12= 3.48D-15 2.22D-09 XBig12= 9.52D-13 1.35D-07. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 198 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 62.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 94.702 7.985 54.815 -0.308 -0.261 39.051 132.289 24.924 106.155 -0.827 -0.531 58.397 (Enter /mnt/data/applications/G09/g09/l716.exe) PT157.500S 2017-04-14T21:02:52.000+02:00 -18.81868 -18.77665 -10.04701 -9.97264 -9.96824 -9.90534 -1.02156 -0.94596 -0.76806 -0.71914 -0.66252 -0.58202 -0.51933 -0.46486 -0.45646 -0.42757 -0.41510 -0.37326 -0.36616 -0.36509 -0.35136 -0.32779 -0.31625 -0.27047 -0.24859 -0.24718 -0.24285 -0.06305 -0.05924 0.03947 0.04743 0.05026 0.05425 0.08936 0.10147 0.11959 0.13587 0.15177 0.15410 0.17022 0.17211 0.18325 0.19430 0.23691 0.24593 0.26117 0.26686 0.28978 0.29224 0.29710 0.33567 0.35214 0.37440 0.41519 0.43988 0.45800 0.46866 0.47625 0.50937 0.57809 0.66205 0.68511 0.75836 0.81306 0.84203 0.85666 0.88870 0.92925 0.97909 1.02833 1.04694 1.05580 1.07176 1.08577 1.22621 1.24049 1.63479 1.67613 6.25797 22.34939 22.47377 22.56021 22.60662 41.48524 41.51263 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 0.032012 -0.270357 -0.206682 -0.222108 -0.669515 0.349911 -0.771057 0.234144 0.234498 0.215675 0.231607 0.231424 0.305109 0.305338 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 0.032012 -0.270357 -0.206682 0.246535 0.009190 0.349911 -0.160610 0.00000 -1.30259626e+00 -8.30207948e-01 1.89316318e-02 9.47017309e+01 7.98455307e+00 5.48153436e+01 -3.07541012e-01 -2.60860521e-01 3.90508890e+01 -27.9133 -5.0597 -0.0006 -0.0004 0.0003 5.6935 17.2449 59.3769 112.7575 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 -27.5231 58.3571 112.7545 126.9744 191.8155 244.6173 299.4898 373.3401 535.3953 645.0346 665.7236 800.4308 811.1246 878.2161 913.3667 1022.4657 1101.6731 1117.4310 1134.5689 1137.8970 1249.9487 1256.5210 1358.0554 1402.6191 1416.6084 1463.7727 1474.6012 1486.3366 1667.9896 2998.1267 3013.4318 3059.0257 3073.1251 3094.3945 3111.3627 3135.5562 3.5691 2.9242 4.8871 2.0311 8.0914 1.2375 6.6683 3.5513 2.7776 7.0354 5.3409 1.0969 3.9138 1.7497 5.6521 2.3422 3.0948 2.3533 1.3826 1.1959 1.1374 1.4997 1.3516 1.2595 1.0953 1.0397 1.0598 1.0713 10.6021 1.0360 1.0584 1.0570 1.1069 1.0983 1.1028 1.1071 0.0016 0.0059 0.0366 0.0193 0.1754 0.0436 0.3524 0.2916 0.4691 1.7247 1.3946 0.4141 1.5171 0.7951 2.7781 1.4427 2.2130 1.7313 1.0486 0.9123 1.0470 1.3951 1.4687 1.4599 1.2950 1.3125 1.3577 1.3944 17.3792 5.4865 5.6624 5.8275 6.1593 6.1964 6.2898 6.4133 1.4532 0.2546 1.3237 10.3223 1.1512 1.4707 10.9250 4.7066 1.4209 5.9468 25.8531 4.8764 9.3652 13.6616 34.0370 69.2937 312.2260 122.0641 7.3307 3.0753 0.0135 29.2603 1.6448 22.7139 33.5684 12.6966 5.2356 14.1002 153.4157 18.5127 16.8952 8.5817 7.3383 26.7138 42.9650 0.3516 35 8 8 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 0.07 0.00 0.00 0.02 0.00 -0.01 -0.17 0.00 0.00 0.09 -0.01 0.01 0.14 0.00 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14 35 8 8 6 6 6 6 1 1 1 1 1 1 1 78.91834 15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 165.96294 237.29159 3214.03013 3416.23775 0.99999 0.00372 7.2E-4 -0.00371 0.99999 -0.00186 -7.2E-4 0.00186 1.0 asymmetric 1 0.36501 0.02695 0.02535 7.60558 0.56152 0.52828 277725.9 83.96 162.23 182.69 275.98 351.95 430.90 537.15 770.31 928.06 957.83 1151.64 1167.03 1263.56 1314.13 1471.10 1585.06 1607.73 1632.39 1637.18 1798.40 1807.85 1953.94 2018.05 2038.18 2106.04 2121.62 2138.50 2399.86 4313.63 4335.65 4401.25 4421.54 4452.14 4476.55 4511.36 0.105780 0.113571 0.114515 0.071641 -319.962918 -319.955127 -319.954183 -319.997057 71.267 26.284 90.236 0.000 0.000 0.000 0.889 2.981 41.228 0.889 2.981 29.345 69.489 20.322 19.663 1 0.596 1.974 4.512 2 0.607 1.939 3.221 3 0.611 1.926 2.991 4 0.634 1.851 2.210 5 0.660 1.772 1.769 6 0.692 1.675 1.420 7 0.745 1.527 1.066 8 0.890 1.172 0.575 0.111591e-32 -32.952369 -75.875634 0.504722e+16 15.703053 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