Gaussian 09 GINC-KIMIK2076 CBGUSER 000230417 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 207.9883999999999 0 1 AuxInfo=1/0/N:9,7,8,5,6,10,11,4,1,2,3/E:(2,3)(4,5)/CRV:7.3,11.1/rA:24BrOO1CCCCCCCC3HHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s4;s2s3s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17914.inp" -scrdir="/scratch/" chk=000230417.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 000230417 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 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 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 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 4 11 24 11 5 6 10 7 12 13 8 14 15 9 16 17 9 18 19 20 21 11 22 23 2.0384 1.3779 0.9955 1.2083 1.528 1.5281 1.5394 1.5339 1.107 1.1158 1.5339 1.1158 1.107 1.5338 1.1088 1.1067 1.5338 1.1067 1.1088 1.1075 1.1061 1.497 1.118 1.118 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 11 1 1 1 5 5 6 4 4 4 7 7 12 4 4 4 8 8 14 5 5 5 9 9 16 6 6 6 9 9 18 7 7 7 8 8 20 4 4 4 11 11 22 2 2 3 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 24 5 6 10 6 10 10 7 12 13 12 13 13 8 14 15 14 15 15 9 16 17 16 17 17 9 18 19 18 19 19 8 20 21 20 21 21 11 22 23 22 23 23 3 10 10 112.7655 107.9328 107.9331 103.7074 112.741 111.9809 111.977 112.4562 111.1964 108.1418 109.8537 108.9575 105.9893 112.455 108.1432 111.1948 108.9558 109.8531 105.9933 111.3312 110.15 109.4404 109.9083 110.0205 105.8439 111.3303 109.4409 110.1499 110.0209 109.9083 105.844 111.0309 109.8914 109.9168 109.8919 109.9168 106.0733 113.861 110.8199 110.8174 108.7439 108.7348 103.3106 119.5211 108.9735 131.5054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 24 24 1 1 1 6 6 6 10 10 10 1 1 1 5 5 5 10 10 10 1 1 1 5 5 5 6 6 6 4 4 4 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 4 4 22 22 23 23 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 3 10 7 12 13 7 12 13 7 12 13 8 14 15 8 14 15 8 14 15 11 22 23 11 22 23 11 22 23 9 16 17 9 16 17 9 16 17 9 18 19 9 18 19 9 18 19 8 20 21 8 20 21 8 20 21 7 20 21 7 20 21 7 20 21 2 3 2 3 2 3 -0.0082 179.9869 68.2835 -55.3885 -171.3628 -50.8309 -174.5029 69.5229 -178.1874 58.1407 -57.8336 -68.2823 171.3659 55.3868 50.8319 -69.5199 174.501 178.1905 57.8387 -58.1404 -179.9883 -57.024 57.0613 63.8935 -173.1422 -59.0568 -63.8716 59.0927 173.178 53.4369 -68.7501 175.2793 177.8529 55.6659 -60.3047 -66.445 171.368 55.3974 -53.4391 -175.2818 68.7473 66.4427 -55.4001 -171.371 -177.8517 60.3056 -55.6654 -56.041 65.7467 -177.8772 66.2857 -171.9267 -55.5506 -177.5461 -55.7585 60.6176 56.0422 -65.7452 177.8784 177.5478 55.7604 -60.616 -66.2838 171.9289 55.5525 179.8095 -0.1962 55.7182 -124.2875 -56.1095 123.8848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 144 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 24 24 24 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= 4186 NPrTT= 20556 LenC2= 4054 LenP2D= 14404. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 137 RedAO= T EigKep= 2.00D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00284 0.00494 0.00534 0.00611 0.00806 0.01866 0.01882 0.01983 0.02996 0.03577 0.03589 0.03788 0.03988 0.04149 0.04812 0.04818 0.04997 0.05272 0.05465 0.05661 0.06305 0.07399 0.07869 0.08047 0.08085 0.08090 0.08189 0.08437 0.08580 0.09094 0.09979 0.10541 0.12038 0.12276 0.13200 0.15067 0.15910 0.16848 0.19076 0.21253 0.24336 0.25167 0.27183 0.27574 0.27822 0.28027 0.28676 0.29425 0.30009 0.30937 0.31778 0.31800 0.32075 0.32154 0.32728 0.32793 0.32876 0.32924 0.32956 0.32958 0.32997 0.33038 0.36033 0.47060 0.48757 0.90410 RFO step: Lambda=-1.37674727D-06. 1 2 3 0.00184822 0.00000246 0.00000000 0.00000182 0.00000096 0.00000096 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 3.99668 2.64841 1.88291 2.36511 2.91212 2.91208 2.91721 2.92043 2.08940 2.09798 2.92014 2.09803 2.08934 2.92354 2.09150 2.09132 2.92358 2.09133 2.09149 2.09649 2.09128 2.88067 2.08977 2.08978 1.90466 1.86947 1.86912 1.78279 1.96681 1.97971 1.97910 1.98457 1.91669 1.84587 1.93535 1.89954 1.87663 1.98404 1.84618 1.91690 1.90001 1.93526 1.87628 1.94334 1.90995 1.90157 1.91312 1.92508 1.86922 1.94376 1.90206 1.90881 1.92481 1.91344 1.86938 1.93890 1.90845 1.91938 1.90885 1.91938 1.86744 2.00787 1.92737 1.92711 1.87358 1.87447 1.84537 2.12010 1.91278 2.25030 0.00078 3.14042 1.21193 -0.96800 -2.98800 -0.83918 -3.01911 1.24407 -3.11784 0.98542 -1.03459 -1.21213 2.98732 0.96746 0.83919 -1.24454 3.01878 3.11816 1.03442 -0.98544 -3.13954 -1.01574 1.01888 1.13797 -3.02142 -0.98680 -1.13454 0.98926 3.02388 0.91213 -1.20556 3.03918 3.08203 0.96434 -1.07411 -1.14031 3.02519 0.98675 -0.91260 -3.03992 1.20500 1.14022 -0.98710 -3.02537 -3.08231 1.07356 -0.96471 -0.97461 1.13387 -3.10364 1.14122 -3.03347 -0.98780 -3.08797 -0.97948 1.06619 0.97513 -1.13312 3.10415 3.08921 0.98096 -1.06495 -1.13977 3.03517 0.98926 3.14029 -0.00344 0.98761 -2.15612 -0.98988 2.14958 -0.00015 -0.00001 -0.00012 -0.00032 -0.00014 -0.00014 0.00022 0.00003 0.00005 -0.00006 0.00002 -0.00004 0.00005 0.00000 0.00006 0.00004 0.00000 0.00004 0.00006 0.00004 0.00003 0.00016 0.00000 -0.00001 0.00022 -0.00005 -0.00004 0.00003 0.00005 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00002 -0.00002 0.00002 0.00000 0.00000 0.00003 -0.00003 -0.00002 0.00000 0.00002 0.00003 0.00000 -0.00003 -0.00002 0.00002 0.00001 0.00002 0.00000 -0.00002 0.00033 -0.00012 -0.00009 -0.00005 -0.00008 -0.00001 0.00021 -0.00016 -0.00005 -0.00005 0.00005 -0.00004 -0.00003 -0.00002 0.00001 0.00002 0.00002 -0.00003 -0.00002 -0.00001 0.00004 0.00003 0.00003 -0.00001 -0.00002 -0.00002 0.00003 0.00002 0.00003 0.00000 0.00008 -0.00006 0.00003 0.00011 -0.00003 -0.00004 0.00004 -0.00010 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00003 -0.00003 -0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00003 0.00001 0.00003 -0.00001 -0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00006 0.00005 -0.00009 0.00002 -0.00002 0.00009 -0.00257 0.00062 -0.00004 -0.00010 0.00033 0.00031 0.00028 0.00002 0.00008 -0.00014 0.00002 -0.00012 0.00007 0.00005 0.00006 0.00003 0.00006 0.00004 0.00006 0.00007 0.00004 0.00021 -0.00001 -0.00001 0.00019 0.00024 0.00027 0.00053 -0.00047 -0.00018 -0.00022 -0.00009 -0.00006 -0.00007 -0.00005 0.00013 0.00015 -0.00006 -0.00010 -0.00004 0.00010 -0.00003 0.00015 -0.00006 0.00003 -0.00008 0.00006 0.00010 -0.00004 -0.00006 -0.00009 0.00004 0.00009 0.00005 -0.00003 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00076 -0.00028 -0.00024 -0.00003 -0.00008 -0.00020 0.00019 -0.00039 0.00019 -0.00074 0.00069 -0.00059 -0.00042 -0.00053 -0.00081 -0.00064 -0.00075 0.00009 0.00027 0.00016 0.00058 0.00056 0.00046 0.00079 0.00076 0.00067 -0.00010 -0.00013 -0.00022 0.00048 0.00078 0.00023 -0.00003 0.00027 -0.00028 0.00101 0.00131 0.00076 0.00049 0.00044 0.00051 0.00030 0.00025 0.00033 0.00054 0.00049 0.00057 -0.00042 -0.00043 -0.00037 -0.00051 -0.00052 -0.00046 -0.00029 -0.00030 -0.00024 0.00004 0.00005 0.00002 0.00007 0.00009 0.00006 0.00012 0.00013 0.00010 -0.00008 -0.00010 -0.00006 -0.00017 -0.00019 -0.00016 -0.00012 -0.00014 -0.00011 -0.00077 0.00080 -0.00091 0.00067 -0.00063 0.00094 0.00130 -0.00073 -0.00023 -0.00044 -0.00091 -0.00088 0.00029 0.00007 0.00007 0.00005 0.00006 0.00003 0.00007 -0.00006 0.00009 0.00008 -0.00007 0.00008 0.00010 0.00004 0.00005 -0.00007 0.00005 0.00005 0.00119 -0.00062 -0.00066 -0.00016 0.00052 0.00029 0.00040 -0.00011 0.00036 0.00048 -0.00002 -0.00007 -0.00067 -0.00013 0.00052 0.00034 -0.00008 -0.00003 -0.00065 0.00001 0.00014 0.00023 0.00002 0.00010 -0.00050 -0.00002 0.00020 0.00018 0.00009 0.00005 -0.00052 0.00009 0.00011 0.00004 0.00011 0.00005 -0.00041 0.00052 -0.00013 -0.00019 0.00048 0.00031 -0.00112 0.00077 -0.00034 -0.00043 -0.00060 0.00069 -0.00100 -0.00117 -0.00082 -0.00008 -0.00026 0.00009 -0.00140 -0.00158 -0.00123 0.00103 0.00085 0.00116 0.00014 -0.00004 0.00027 0.00140 0.00123 0.00154 -0.00157 -0.00065 -0.00221 -0.00087 0.00004 -0.00152 -0.00226 -0.00135 -0.00290 -0.00034 -0.00046 -0.00006 0.00004 -0.00008 0.00032 -0.00083 -0.00095 -0.00055 0.00023 0.00000 0.00040 0.00075 0.00052 0.00093 -0.00010 -0.00034 0.00007 0.00036 0.00063 0.00022 0.00055 0.00082 0.00041 0.00001 0.00028 -0.00014 -0.00031 -0.00058 -0.00017 0.00000 -0.00027 0.00014 -0.00056 -0.00082 -0.00042 -0.00085 0.00057 -0.00141 0.00002 -0.00050 0.00092 -0.00127 -0.00011 -0.00028 -0.00054 -0.00058 -0.00057 0.00057 0.00008 0.00015 -0.00009 0.00008 -0.00009 0.00015 -0.00001 0.00015 0.00011 -0.00001 0.00012 0.00016 0.00010 0.00009 0.00014 0.00005 0.00004 0.00138 -0.00038 -0.00039 0.00037 0.00004 0.00011 0.00019 -0.00020 0.00030 0.00041 -0.00007 0.00007 -0.00052 -0.00019 0.00042 0.00030 0.00002 -0.00006 -0.00050 -0.00005 0.00016 0.00014 0.00007 0.00019 -0.00054 -0.00007 0.00011 0.00021 0.00018 0.00010 -0.00055 0.00013 0.00011 0.00004 0.00011 0.00004 -0.00044 0.00127 -0.00041 -0.00043 0.00046 0.00023 -0.00131 0.00097 -0.00073 -0.00023 -0.00134 0.00139 -0.00159 -0.00159 -0.00135 -0.00090 -0.00090 -0.00066 -0.00131 -0.00131 -0.00107 0.00161 0.00141 0.00163 0.00092 0.00072 0.00094 0.00130 0.00110 0.00131 -0.00108 0.00012 -0.00199 -0.00090 0.00031 -0.00180 -0.00124 -0.00003 -0.00215 0.00015 -0.00003 0.00045 0.00034 0.00017 0.00065 -0.00029 -0.00046 0.00002 -0.00018 -0.00043 0.00004 0.00024 -0.00001 0.00047 -0.00039 -0.00064 -0.00017 0.00040 0.00069 0.00024 0.00062 0.00091 0.00047 0.00012 0.00041 -0.00004 -0.00039 -0.00067 -0.00023 -0.00018 -0.00046 -0.00002 -0.00068 -0.00096 -0.00052 -0.00162 0.00137 -0.00231 0.00068 -0.00113 0.00186 3.99541 2.64831 1.88264 2.36457 2.91154 2.91151 2.91778 2.92052 2.08955 2.09789 2.92023 2.09794 2.08949 2.92353 2.09165 2.09143 2.92357 2.09145 2.09166 2.09660 2.09137 2.88080 2.08981 2.08983 1.90604 1.86909 1.86873 1.78316 1.96685 1.97982 1.97929 1.98437 1.91699 1.84627 1.93528 1.89961 1.87611 1.98385 1.84660 1.91720 1.90004 1.93520 1.87578 1.94329 1.91012 1.90171 1.91319 1.92527 1.86868 1.94369 1.90217 1.90903 1.92499 1.91354 1.86883 1.93902 1.90856 1.91941 1.90896 1.91942 1.86700 2.00914 1.92697 1.92668 1.87404 1.87470 1.84406 2.12106 1.91205 2.25007 -0.00056 -3.14137 1.21034 -0.96959 -2.98936 -0.84008 -3.02001 1.24341 -3.11915 0.98411 -1.03566 -1.21051 2.98874 0.96909 0.84012 -1.24382 3.01972 3.11946 1.03552 -0.98413 -3.14062 -1.01561 1.01690 1.13707 -3.02111 -0.98860 -1.13579 0.98922 3.02173 0.91227 -1.20559 3.03963 3.08237 0.96451 -1.07346 -1.14059 3.02473 0.98676 -0.91278 -3.04035 1.20504 1.14046 -0.98711 -3.02490 -3.08269 1.07292 -0.96488 -0.97421 1.13456 -3.10340 1.14185 -3.03256 -0.98733 -3.08785 -0.97907 1.06615 0.97474 -1.13380 3.10392 3.08904 0.98050 -1.06497 -1.14044 3.03420 0.98873 3.13867 -0.00207 0.98530 -2.15544 -0.99101 2.15144 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000334 0.000067 0.009294 0.001848 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.848843e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 4 11 24 11 5 6 10 7 12 13 8 14 15 9 16 17 9 18 19 20 21 11 22 23 2.115 1.4015 0.9964 1.2516 1.541 1.541 1.5437 1.5454 1.1057 1.1102 1.5453 1.1102 1.1056 1.5471 1.1068 1.1067 1.5471 1.1067 1.1068 1.1094 1.1067 1.5244 1.1059 1.1059 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0|-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 = 0.0002|-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 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 11 1 1 1 5 5 6 4 4 4 7 7 12 4 4 4 8 8 14 5 5 5 9 9 16 6 6 6 9 9 18 7 7 7 8 8 20 4 4 4 11 11 22 2 2 3 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 24 5 6 10 6 10 10 7 12 13 12 13 13 8 14 15 14 15 15 9 16 17 16 17 17 9 18 19 18 19 19 8 20 21 20 21 21 11 22 23 22 23 23 3 10 10 109.1289 107.1129 107.0926 102.1461 112.6899 113.4291 113.394 113.7074 109.8182 105.7604 110.8872 108.8357 107.5229 113.6773 105.7782 109.8302 108.8626 110.8822 107.5028 111.3451 109.4322 108.9518 109.6137 110.299 107.0987 111.3692 108.9801 109.367 110.2836 109.6319 107.1074 111.0907 109.3464 109.9722 109.3693 109.9725 106.9964 115.0422 110.4304 110.4151 107.3485 107.3992 105.7319 121.4726 109.5944 128.9329 -DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 24 24 1 1 1 6 6 6 10 10 10 1 1 1 5 5 5 10 10 10 1 1 1 5 5 5 6 6 6 4 4 4 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 4 4 22 22 23 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 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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|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.9883999999999 AuxInfo=1/0/N:9,7,8,5,6,10,11,4,1,2,3/E:(2,3)(4,5)/CRV:7.3,11.1/rA:24BrOO1CCCCCCCC3HHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s4;s2s3s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.143220 0.000000 4.929015 2.235840 0.000000 2.038436 3.733835 2.963407 0.000000 2.899697 4.330188 3.147924 1.528042 0.000000 2.899717 4.327426 3.149989 1.528060 2.544621 0.000000 3.354507 5.793613 4.342716 2.545283 1.533924 2.964320 0.000000 3.354498 5.791576 4.344228 2.545291 2.964318 1.533936 2.528568 0.000000 3.971549 6.154773 4.419206 2.964823 2.533208 2.533205 1.533807 1.533806 0.000000 2.830568 2.341096 2.469447 1.539393 2.542741 2.542697 3.915293 3.915268 4.390425 0.000000 4.257348 1.377850 1.208254 2.544628 3.091337 3.091056 4.489027 4.488851 4.781053 1.496998 0.000000 3.014187 4.477030 3.717729 2.187108 1.106962 3.505999 2.175232 3.965913 3.491184 2.796426 3.455849 0.000000 3.900932 3.960396 2.405918 2.154452 1.115794 2.854257 2.170245 3.401222 2.823761 2.749731 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0.03583 -0.00053 0.01029 0.02845 0.00042 -0.00763 -0.08867 -0.00004 -0.00387 0.06987 -0.00175 0.04097 0.04849 0.00005 0.12478 0.05318 -0.00051 0.00040 -0.03736 -0.11395 -0.00029 -0.19785 -0.28711 -0.00147 0.18372 -0.00065 0.34477 -0.23490 0.00557 -0.50491 -0.21235 -0.50085 0.18541 0.09255 -0.00008 -0.26834 -0.55923 -0.01222 0.42291 0.00699 -0.65155 -0.00081 0.00250 -0.00223 0.01840 -0.00024 -0.03909 0.02259 -0.00844 0.11516 -0.00082 -0.43448 -0.46861 -0.00417 -0.01118 -0.00508 -0.00220 0.00000 0.00015 -0.00055 0.00000 -0.00002 -0.02334 0.01781 0.00031 -0.00004 -0.00073 0.00036 0.00150 0.00017 0.00021 0.00011 0.00012 0.00000 0.01132 -0.00219 -0.00846 0.01342 0.02494 0.00000 -0.03298 -0.08099 -0.00005 -0.04803 0.03461 0.04006 -0.00001 -0.00702 -0.04124 -0.00024 0.02530 -0.01449 -0.00013 0.10130 -0.00544 -0.00016 -0.00029 0.04196 0.00004 -0.00003 0.00507 -0.02031 -0.00007 -0.00283 -0.00002 -0.03752 0.00112 0.10421 1.03563 0.83685 -0.00127 -0.32825 0.25630 0.22657 -0.30732 -0.00005 -0.00017 0.00415 -0.15299 0.00387 0.51844 -0.27244 -0.39050 0.32261 -0.00061 -0.33886 0.01378 -0.32510 -0.00300 -0.33538 -0.00079 -0.15526 0.00074 -0.33463 0.00209 0.00105 -0.22115 0.30732 -0.00379 -0.00755 -0.01503 -0.00065 -0.45054 0.01660 0.00084 0.13740 0.34478 -0.00586 0.35527 0.35951 -0.00168 0.05350 0.05892 -0.00104 0.00069 -0.04879 0.12689 -0.00007 -0.19900 0.13260 -0.00344 0.21642 -0.00033 -0.97324 0.42021 -0.01660 1.39753 0.38682 1.22735 -0.64648 0.02102 0.00083 0.29864 -0.23080 -0.00495 0.04981 0.00184 -0.19684 0.00142 0.00088 -0.00104 0.03538 0.00016 -0.07210 -0.34238 0.36313 -0.33889 -0.00084 0.18998 0.37595 -0.20360 0.00491 0.04708 0.03334 0.00007 -0.06378 0.00254 -0.00011 -0.00291 0.00061 -0.00252 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 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.21292 0.76367 1.28277 1.02283 1.34949 0.48116 0.26805 0.54616 0.03713 0.02189 0.04798 1.13231 0.85943 0.94940 0.88228 1.00700 1.19501 1.26433 0.21327 0.39980 0.51320 1.13244 0.85923 0.97241 0.83583 1.30513 1.08609 1.02382 0.44307 0.19133 0.36160 1.17460 0.81389 0.72714 0.67428 0.83708 0.72520 0.92122 0.04587 0.11928 0.06945 1.17426 0.81417 0.72061 0.64294 0.89499 0.91182 0.86854 0.10761 0.17272 0.14156 1.17426 0.81417 0.72062 0.64295 0.89197 0.90916 0.87420 0.10084 0.16797 0.15319 1.17427 0.81423 0.72140 0.62649 0.86289 0.90995 0.89424 0.09469 0.16739 0.13448 1.17427 0.81423 0.72140 0.62650 0.86484 0.91126 0.89095 0.10251 0.17064 0.12331 1.17428 0.81428 0.72324 0.61594 0.91752 0.88965 0.85756 0.19203 0.15637 0.05257 1.17423 0.81407 0.72397 0.66890 0.86080 0.88678 0.94697 0.02636 0.15271 0.25145 1.17460 0.81395 0.81070 0.20786 0.82870 0.91272 0.72020 0.07440 0.11078 0.17259 0.51297 0.25226 0.50484 0.24319 0.50490 0.24339 0.51296 0.25219 0.51142 0.26409 0.51511 0.28148 0.51511 0.28148 0.51142 0.26410 0.51386 0.28751 0.51560 0.27634 0.49782 0.21232 0.49782 0.21233 0.47054 0.15125 -1.2687 1.2749 -0.0659 1.7998 -69.2929 -83.9697 -74.0334 1.0604 0.4426 -0.2163 6.4724 -8.2044 1.7320 1.0604 0.4426 -0.2163 -86.7886 58.8591 15.6783 -13.5618 39.8479 2.8044 -17.3892 20.4558 6.2224 1.3250 -1416.9544 -896.9585 -400.0930 -69.6305 -19.9231 44.3579 -6.2208 -37.2137 -5.9264 -427.8568 -342.6035 -214.1488 -11.6295 -12.9780 15.4986 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.9883999999999 AuxInfo=1/0/N:9,7,8,5,6,10,11,4,1,2,3/E:(2,3)(4,5)/CRV:7.3,11.1/rA:24BrOO1CCCCCCCC3HHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s4;s2s3s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.217972 0.000000 5.026137 2.315617 0.000000 2.114952 3.795194 2.994630 0.000000 2.960720 4.437852 3.220457 1.541027 0.000000 2.960331 4.434867 3.219136 1.541006 2.565450 0.000000 3.440002 5.915148 4.424141 2.584219 1.545427 2.989256 0.000000 3.439040 5.912653 4.422994 2.583628 2.988539 1.545273 2.551366 0.000000 4.065812 6.284584 4.500198 3.003508 2.553870 2.554129 1.547069 1.547093 0.000000 2.868798 2.391822 2.507584 1.543721 2.578685 2.578149 3.965258 3.964476 4.443032 0.000000 4.339500 1.401481 1.251560 2.588240 3.180893 3.178308 4.592651 4.590581 4.889512 1.524383 0.000000 3.037470 4.552908 3.774060 2.180046 1.105664 3.512920 2.197557 3.985404 3.518360 2.803487 3.514332 0.000000 3.946098 4.065435 2.463134 2.129952 1.110202 2.850770 2.174572 3.403454 2.828896 2.763217 2.781561 1.787238 0.000000 3.945912 4.061979 2.461482 2.130194 2.851280 1.110230 3.404536 2.174809 2.829595 2.762763 2.778523 3.852839 2.687935 0.000000 3.036825 4.548393 3.772451 2.180156 3.512977 1.105630 3.986063 2.197332 3.518472 2.802982 3.510741 4.333879 3.852480 1.787003 0.000000 2.996475 6.491567 5.272860 2.906118 2.179767 3.407447 1.106773 2.836211 2.183552 4.324145 5.237115 2.500713 3.087768 4.089416 4.223701 0.000000 4.410390 6.473360 4.875395 3.521005 2.173476 3.987960 1.106681 3.513088 2.192281 4.746523 5.184649 2.533342 2.471678 4.221995 5.030196 1.780433 0.000000 4.409199 6.470556 4.874727 3.520852 3.987646 2.173712 3.512990 1.106685 2.192108 4.746233 5.182570 5.029861 4.221482 2.472544 2.533338 3.848776 4.357154 0.000000 2.993834 6.487923 5.270936 2.904216 3.405722 2.178789 2.835783 1.106771 2.183806 4.321993 5.234031 4.221898 4.087597 3.087344 2.499588 2.672268 3.848913 1.780535 0.000000 4.860210 6.088784 4.039657 3.380637 2.833469 2.833816 2.182064 2.182381 1.109416 4.606009 4.695065 3.849737 2.656352 2.657233 3.850030 3.094973 2.498989 2.499665 3.095427 0.000000 4.752881 7.390772 5.579861 4.019955 3.511963 3.512111 2.188076 2.188101 1.106656 5.504136 5.996143 4.359266 3.834745 3.835288 4.359199 2.499815 2.539041 2.538377 2.500650 1.781365 0.000000 2.954651 2.593081 3.189106 2.190390 3.528011 2.814917 4.768383 4.270275 5.067039 1.105857 2.133538 3.785135 3.792445 3.105431 2.586183 4.999291 5.655934 4.930413 4.501507 5.299265 6.087542 0.000000 2.956371 2.594902 3.187978 2.190202 2.814295 3.527628 4.270276 4.767639 5.066464 1.105865 2.134212 2.585500 3.104220 3.791595 3.785398 4.503453 4.929635 5.655625 4.997543 5.298209 6.087147 1.763241 0.000000 6.129292 0.996394 2.384755 4.541877 5.034865 5.031912 6.470222 6.467732 6.750930 3.265959 1.967779 5.201920 4.469994 4.466467 5.197485 7.156296 6.935628 6.932821 7.152782 6.400577 7.852472 3.512576 3.513629 0.000000 0.9478554 0.5960448 0.4325755 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= 136 136 136 136 136 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 4186 NPrTT= 20556 LenC2= 4045 LenP2D= 14338. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 137 RedAO= T EigKep= 2.04D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 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= 136 136 136 136 136 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -475.614973809770 -475.611860352054 0.003113457715 -475.824084417943 -0.212224065888 -475.728019181580 0.096065236362 -475.883716993182 -0.155697811602 -475.897400437020 -0.013683443838 -475.897756211363 -0.000355774343 -475.897801186610 -0.000044975247 -475.897804739672 -0.000003553062 -475.897804817456 -0.000000077784 -475.897804821433 -0.000000003977 -475.897804822133 -0.000000000700 -475.897804822150 -0.000000000018 -475.897804822149 0.000000000001 -475.897804822 14 4.650439651997e+02 -2.365259209866e+03 7.941920744712e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=46074847. IVT= 76549 IEndB= 76549 NGot= 402653184 MDV= 357892305 LenX= 357892305 LenY= 357873095 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= 9453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -4.99164585e-01 5.01568592e-01 -2.59316497e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005678975 -0.013433188 0.000168486 -0.024633568 -0.017338042 -0.002028027 0.024420930 0.065873309 0.002857959 -0.014868587 0.004151494 -0.000891425 0.000059790 0.005221377 0.010414653 0.001497117 0.005290148 -0.010097969 0.005755463 0.001462517 0.008274901 0.006706303 0.001667485 -0.007370743 0.006146024 0.004774961 0.000478141 0.005405999 -0.020252731 0.000001508 -0.021401912 -0.041885386 -0.002255861 -0.000898987 -0.002293029 -0.002058445 0.002611304 -0.003401288 -0.003457407 0.002132061 -0.003511450 0.003592944 -0.001163969 -0.002336863 0.001849966 -0.001315024 0.000286971 -0.001233055 -0.000883681 0.000609513 0.000510066 -0.000789465 0.000627260 -0.000609088 -0.001541026 0.000212894 0.001082251 -0.001929074 0.000381190 -0.000113223 0.000959780 -0.000226666 0.000053982 0.001422254 0.006318743 0.003966393 0.001947394 0.006436664 -0.003495547 0.004681899 0.001364116 0.000359540 0.065873309 0.011626691 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -475.904867384433 -475.905114990779 -0.000247606346 -475.905116663779 -0.000001673000 -475.905116985554 -0.000000321775 -475.905117122658 -0.000000137105 -475.905117100664 0.000000021995 -475.905117101652 -0.000000000988 -475.905117101653 -0.000000000001 -475.905117101662 -0.000000000009 -475.905117102 9 4.646552702057e+02 -2.347804630847e+03 7.856731333057e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=46074847. IVT= 76549 IEndB= 76549 NGot= 402653184 MDV= 357892305 LenX= 357892305 LenY= 357873095 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= 9453 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 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 V V V V V V V V V V V V V V -18.824802 -18.784718 -10.056684 -9.978241 -9.935287 -9.903863 -9.903817 -9.892303 -9.892277 -9.890846 -1.033020 -0.952570 -0.787642 -0.723900 -0.701295 -0.677870 -0.653378 -0.578685 -0.559385 -0.526079 -0.486062 -0.459848 -0.437229 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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 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.21383 0.76296 1.28299 1.01919 1.34416 0.49956 0.28731 0.55847 0.03811 0.02246 0.04873 1.13238 0.85935 0.95459 0.89496 1.00065 1.17779 1.26382 0.22309 0.39150 0.51213 1.13254 0.85916 0.97603 0.85865 1.29341 1.06324 1.01937 0.45177 0.20976 0.37493 1.17469 0.81387 0.73290 0.67234 0.82974 0.69360 0.91801 0.03237 0.15236 0.05662 1.17428 0.81417 0.72216 0.64685 0.89243 0.91112 0.86470 0.10746 0.16638 0.14187 1.17428 0.81417 0.72213 0.64692 0.88887 0.90836 0.87110 0.09976 0.16223 0.15393 1.17429 0.81424 0.72187 0.63287 0.85739 0.90988 0.89136 0.09657 0.16201 0.13105 1.17429 0.81424 0.72186 0.63284 0.85949 0.91135 0.88785 0.10388 0.16494 0.12063 1.17430 0.81429 0.72287 0.62582 0.91652 0.88630 0.85119 0.18933 0.15557 0.05562 1.17424 0.81407 0.72611 0.66981 0.85366 0.88426 0.95366 0.02470 0.14525 0.24680 1.17472 0.81396 0.81111 0.24816 0.81612 0.89294 0.70055 0.07762 0.10027 0.18463 0.51300 0.25347 0.50654 0.24724 0.50654 0.24712 0.51302 0.25333 0.51189 0.26411 0.51451 0.28385 0.51451 0.28387 0.51188 0.26423 0.51312 0.29171 0.51493 0.27666 0.50253 0.20778 0.50252 0.20774 0.47171 0.14829 Mulliken charges: 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 Br O O C C C C C C C C H H H H H H H H H H H H H -0.077788 -0.410254 -0.238854 -0.076500 -0.441413 -0.441760 -0.391527 -0.391352 -0.391826 -0.492563 0.179934 0.233533 0.246216 0.246338 0.233653 0.224004 0.201636 0.201628 0.223896 0.195166 0.208409 0.289691 0.289741 0.379994 0.00000 -5.23874245e-01 5.94446296e-01 -2.46922638e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3316 1.5109 -0.0628 2.0149 -69.0699 -85.2083 -74.1108 1.6697 0.4801 -0.2032 7.0598 -9.0786 2.0189 1.6697 0.4801 -0.2032 -85.0482 64.2493 16.0339 -12.5430 41.5417 2.8185 -16.3344 21.3527 6.4955 1.3033 -1463.1446 -943.0823 -403.6594 -71.6295 -21.3477 46.5023 -6.8887 -39.2963 -6.3605 -447.7729 -352.3517 -221.4000 -12.0880 -13.9833 16.0472 0 -475.9051171 8.561E-9 1.099E-4 5.2487719,-6.749743,1.5009711,1.2413548,0.3569325,-0.1510775 C01 [X(C8H13Br1O2)] -0.5238742 0.5944463 -0.0246923 @ 0.000002094 0.000168343 0.000014479 0.000056772 0.000102758 -0.000069034 0.000037223 -0.000340706 -0.000117667 0.000264975 0.000039303 0.000024578 -0.000027316 -0.000073355 -0.000217026 -0.000057334 -0.000107145 0.000209176 -0.000028460 0.000039233 -0.000062327 -0.000038841 0.000031484 0.000057617 -0.000077108 -0.000087715 -0.000015053 -0.000089413 0.000194109 -0.000094806 -0.000270223 0.000416282 0.000278726 -0.000024979 0.000021327 0.000068067 0.000027877 -0.000046924 0.000033438 0.000025769 -0.000044621 -0.000039203 -0.000020573 0.000002659 -0.000063247 0.000051814 -0.000014534 0.000042305 0.000024782 -0.000000233 0.000045095 0.000027958 -0.000018479 -0.000056335 0.000054451 -0.000027783 -0.000037569 0.000008265 0.000062418 -0.000009293 0.000021416 0.000045139 -0.000007108 0.000034456 -0.000112414 0.000074225 0.000019373 -0.000067554 -0.000052104 -0.000022980 -0.000181593 -0.000006934 207.9883999999999 AuxInfo=1/0/N:9,7,8,5,6,10,11,4,1,2,3/E:(2,3)(4,5)/CRV:7.3,11.1/rA:24BrOO1CCCCCCCC3HHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s4;s2s3s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000230417 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H13BrO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 207.9883999999999 0 1 AuxInfo=1/0/N:9,7,8,5,6,10,11,4,1,2,3/E:(2,3)(4,5)/CRV:7.3,11.1/rA:24BrOO1CCCCCCCC3HHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s4;s2s3s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32101.inp" -scrdir="/scratch/" chk=000230417-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000230417 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 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 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| 0.000410 0.000131 0.009890 0.003243 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.412146e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 621.5711008945 137 311 137 42 42 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.9883999999999 AuxInfo=1/0/N:9,7,8,5,6,10,11,4,1,2,3/E:(2,3)(4,5)/CRV:7.3,11.1/rA:24BrOO1CCCCCCCC3HHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s4;s2s3s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.217972 0.000000 5.026138 2.315617 0.000000 2.114953 3.795194 2.994629 0.000000 2.960720 4.437852 3.220457 1.541026 0.000000 2.960331 4.434867 3.219136 1.541006 2.565450 0.000000 3.440002 5.915148 4.424141 2.584219 1.545426 2.989256 0.000000 3.439040 5.912653 4.422994 2.583629 2.988539 1.545273 2.551365 0.000000 4.065812 6.284584 4.500198 3.003508 2.553871 2.554129 1.547069 1.547092 0.000000 2.868798 2.391822 2.507584 1.543721 2.578685 2.578149 3.965257 3.964476 4.443033 0.000000 4.339500 1.401481 1.251560 2.588239 3.180892 3.178308 4.592650 4.590581 4.889512 1.524383 0.000000 3.037470 4.552907 3.774061 2.180046 1.105665 3.512920 2.197557 3.985405 3.518361 2.803487 3.514332 0.000000 3.946098 4.065435 2.463134 2.129952 1.110202 2.850771 2.174571 3.403455 2.828897 2.763217 2.781560 1.787237 0.000000 3.945912 4.061979 2.461482 2.130194 2.851280 1.110230 3.404536 2.174809 2.829596 2.762763 2.778523 3.852840 2.687936 0.000000 3.036825 4.548394 3.772452 2.180157 3.512977 1.105630 3.986063 2.197332 3.518472 2.802983 3.510741 4.333880 3.852481 1.787003 0.000000 2.996475 6.491567 5.272860 2.906119 2.179768 3.407448 1.106774 2.836211 2.183553 4.324146 5.237115 2.500714 3.087769 4.089417 4.223701 0.000000 4.410390 6.473360 4.875395 3.521004 2.173476 3.987960 1.106681 3.513087 2.192281 4.746523 5.184648 2.533342 2.471677 4.221995 5.030196 1.780433 0.000000 4.409199 6.470556 4.874727 3.520852 3.987646 2.173713 3.512989 1.106685 2.192108 4.746233 5.182570 5.029861 4.221483 2.472544 2.533337 3.848777 4.357154 0.000000 2.993834 6.487924 5.270937 2.904217 3.405723 2.178789 2.835783 1.106771 2.183806 4.321993 5.234031 4.221899 4.087597 3.087344 2.499588 2.672269 3.848913 1.780534 0.000000 4.860210 6.088784 4.039657 3.380637 2.833469 2.833816 2.182064 2.182381 1.109417 4.606009 4.695064 3.849737 2.656352 2.657233 3.850029 3.094973 2.498989 2.499665 3.095427 0.000000 4.752881 7.390772 5.579861 4.019955 3.511963 3.512111 2.188076 2.188101 1.106656 5.504136 5.996143 4.359267 3.834745 3.835289 4.359199 2.499816 2.539042 2.538377 2.500650 1.781365 0.000000 2.954652 2.593080 3.189107 2.190390 3.528011 2.814917 4.768383 4.270276 5.067040 1.105857 2.133538 3.785135 3.792445 3.105431 2.586185 4.999292 5.655934 4.930414 4.501508 5.299266 6.087542 0.000000 2.956371 2.594903 3.187978 2.190201 2.814294 3.527628 4.270276 4.767638 5.066464 1.105865 2.134212 2.585499 3.104220 3.791594 3.785398 4.503453 4.929634 5.655625 4.997543 5.298209 6.087147 1.763240 0.000000 6.129293 0.996395 2.384756 4.541877 5.034865 5.031912 6.470221 6.467732 6.750930 3.265959 1.967779 5.201920 4.469994 4.466468 5.197486 7.156297 6.935628 6.932821 7.152783 6.400577 7.852472 3.512576 3.513629 0.000000 C8H13BrO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.9883999999999 AuxInfo=1/0/N:9,7,8,5,6,10,11,4,1,2,3/E:(2,3)(4,5)/CRV:7.3,11.1/rA:24BrOO1CCCCCCCC3HHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s4;s2s3s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.9478555 0.5960448 0.4325755 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= 4186 NPrTT= 20556 LenC2= 4045 LenP2D= 14338. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 137 RedAO= T EigKep= 2.04D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 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= 136 136 136 136 136 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -475.626282283832 -475.590666540265 0.035615743567 -475.800878950186 -0.210212409921 -475.611964839366 0.188914110820 -475.879517350562 -0.267552511196 -475.904039487892 -0.024522137330 -475.905020776543 -0.000981288651 -475.905111387148 -0.000090610605 -475.905119482424 -0.000008095276 -475.905119843794 -0.000000361370 -475.905119893539 -0.000000049745 -475.905119894963 -0.000000001424 -475.905119895045 -0.000000000082 -475.905119895048 -0.000000000003 -475.905119895 14 4.646550193625e+02 -2.347804396446e+03 7.856731562939e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=46075075. IVT= 76777 IEndB= 76777 NGot= 939524096 MDV= 894762989 LenX= 894762989 LenY= 894743779 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= 9453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523715 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=46005469. 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= 9453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 73 vectors produced by pass 0 Test12= 5.32D-15 1.33D-09 XBig12= 1.50D+02 5.38D+00. AX will form 73 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.32D-15 1.33D-09 XBig12= 9.80D+01 3.57D+00. 72 vectors produced by pass 2 Test12= 5.32D-15 1.33D-09 XBig12= 1.71D-01 5.09D-02. 72 vectors produced by pass 3 Test12= 5.32D-15 1.33D-09 XBig12= 1.43D-04 1.37D-03. 38 vectors produced by pass 4 Test12= 5.32D-15 1.33D-09 XBig12= 1.63D-08 1.54D-05. 5 vectors produced by pass 5 Test12= 5.32D-15 1.33D-09 XBig12= 1.05D-12 1.23D-07. 1 vectors produced by pass 6 Test12= 5.32D-15 1.33D-09 XBig12= 3.97D-16 3.04D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 333 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 118.117 6.828 115.419 0.002 -0.010 82.615 185.581 30.731 215.527 0.005 -0.052 128.619 (Enter /mnt/data/applications/G09/g09/l716.exe) PT921.900S Thu Jan 4 11:33:00 2018 -18.82480 -18.78471 -10.05669 -9.97825 -9.93530 -9.90387 -9.90382 -9.89231 -9.89228 -9.89085 -1.03302 -0.95257 -0.78765 -0.72390 -0.70130 -0.67787 -0.65338 -0.57869 -0.55939 -0.52608 -0.48607 -0.45985 -0.43723 -0.43614 -0.41842 -0.40107 -0.40089 -0.37882 -0.36959 -0.35193 -0.34361 -0.34097 -0.32777 -0.30568 -0.30180 -0.28901 -0.28033 -0.27380 -0.26986 -0.24903 -0.23698 -0.23319 -0.06830 -0.06523 0.02526 0.03768 0.04124 0.05164 0.09130 0.10377 0.10873 0.11351 0.12182 0.12534 0.13711 0.14657 0.15735 0.15905 0.17043 0.18215 0.19112 0.19362 0.19680 0.20233 0.20863 0.20885 0.21868 0.22934 0.23201 0.25956 0.26891 0.29153 0.29708 0.31927 0.32046 0.32910 0.35504 0.36103 0.36809 0.37138 0.38631 0.40570 0.42493 0.43194 0.43891 0.45584 0.46897 0.47189 0.48894 0.49171 0.50030 0.50624 0.50728 0.54694 0.59687 0.60590 0.67738 0.69850 0.71624 0.73657 0.75287 0.80958 0.82154 0.84507 0.88888 0.89945 0.93515 0.96378 0.98989 1.01788 1.03272 1.05921 1.07733 1.09549 1.11501 1.12995 1.17919 1.18169 1.21844 1.22537 1.28010 1.34260 1.40000 1.43440 1.55209 1.70735 7.05878 22.35831 22.46785 22.56668 22.60646 22.63940 22.65406 22.67559 22.67792 41.43845 41.52386 1-A. Mulliken charges: 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 Br O O C C C C C C C C H H H H H H H H H H H H H -0.077744 -0.410257 -0.238843 -0.076814 -0.441475 -0.441748 -0.391380 -0.391257 -0.391962 -0.492463 0.179907 0.233566 0.246272 0.246356 0.233671 0.223988 0.201623 0.201618 0.223896 0.195208 0.208415 0.289693 0.289741 0.379989 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Br O O C C C C C C C C -0.077744 -0.030268 -0.238843 -0.076814 0.038363 0.038279 0.034231 0.034257 0.011661 0.086970 0.179907 0.00000 6.68474526e-01 4.25932800e-01 -2.47001811e-04 1.18116760e+02 6.82821715e+00 1.15418584e+02 2.25966158e-03 -1.02681266e-02 8.26151096e+01 -12.1231 -0.0001 0.0002 0.0005 1.2532 9.3869 38.6164 92.9567 101.7877 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 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|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 38.5700 92.9526 101.7737 133.7239 160.2929 213.1497 241.8564 263.6833 305.0650 337.4016 346.7442 446.6587 451.4066 485.8776 505.6256 558.9382 641.8616 674.7928 745.8676 772.7030 836.2091 854.5726 861.6706 880.0870 913.5691 953.5576 970.6976 1040.9384 1051.9521 1084.9645 1100.9530 1121.3568 1141.4635 1145.0234 1166.0029 1237.7925 1259.5969 1263.9934 1280.8527 1296.9306 1323.9692 1339.4116 1340.1634 1342.0292 1345.4101 1364.6500 1425.3673 1441.1533 1447.5461 1461.8708 1467.0097 1472.9565 1658.0378 2969.6250 2971.3574 2974.5808 2989.4366 2989.6120 3011.0914 3035.1612 3040.5766 3045.4377 3049.3380 3057.1084 3064.1309 3508.1974 8.3059 3.9340 3.7160 7.2957 2.8080 14.2410 2.7211 1.9199 5.9402 2.0968 1.8209 3.6710 3.2542 1.8641 1.8611 2.8998 1.4074 4.0237 3.1650 1.5188 3.0673 1.9334 2.3344 2.2981 1.3961 2.0307 2.5292 2.4189 2.0712 1.3175 1.4750 2.1184 1.8612 2.6981 1.2097 1.4009 1.4091 1.2912 1.3453 1.5342 1.3904 1.4067 1.7750 1.4719 1.6197 1.5041 1.0921 1.0831 1.0839 1.0841 1.0809 1.0897 7.9413 1.0615 1.0621 1.0619 1.0637 1.0606 1.0611 1.0974 1.0976 1.0978 1.1030 1.1033 1.0986 1.0640 0.0073 0.0200 0.0227 0.0769 0.0425 0.3812 0.0938 0.0787 0.3257 0.1406 0.1290 0.4315 0.3907 0.2593 0.2803 0.5338 0.3416 1.0795 1.0374 0.5343 1.2637 0.8319 1.0212 1.0487 0.6865 1.0879 1.4041 1.5443 1.3504 0.9138 1.0533 1.5694 1.4288 2.0842 0.9690 1.2646 1.3172 1.2154 1.3004 1.5205 1.4360 1.4869 1.8783 1.5619 1.7274 1.6504 1.3073 1.3253 1.3381 1.3650 1.3706 1.3930 12.8627 5.5152 5.5249 5.5358 5.6008 5.5853 5.6681 5.9562 5.9786 5.9989 6.0428 6.0753 6.0770 7.7153 0.5465 0.9157 1.4457 1.6302 0.4583 1.3254 6.4899 0.0210 2.8648 0.7343 4.6899 13.2056 0.0024 18.0098 27.0877 51.7882 132.1392 6.8687 17.0558 0.3081 2.5888 5.2879 0.0395 26.6044 9.4083 7.0431 33.8442 300.6229 16.4134 2.3808 0.0514 18.8332 1.1233 19.1251 0.0020 3.5306 10.0200 2.3368 7.1202 0.7419 2.3573 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