Gaussian 09 GINC-KIMIK2025 CBGUSER 000279499 EM64L-G09RevD.01 22-Mar-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 183.96699999999993 0 1 AuxInfo=1/0/N:9,5,8,6,7,4,1,2,3/E:(4,5)(8,9)/rA:22BrOOCCCCCCHHHHHHHHHHHHH/rB:;;;s4;s2s4;s3s4;s1s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8445.inp" -scrdir="/scratch/" chk=000279499.chk nprocshared=4 mem=7GB #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 000279499 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 16 16 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 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 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 (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 1 2 2 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 8 6 21 7 22 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 1.9676 1.4321 0.981 1.4323 0.9834 1.5449 1.5555 1.5544 1.5332 1.5248 1.1096 1.1108 1.1039 1.1073 1.1069 1.1033 1.11 1.1018 1.0972 1.0952 1.0983 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 6 7 5 5 5 6 6 7 4 4 4 9 9 10 2 2 2 4 4 12 3 3 3 4 4 14 1 1 1 4 4 16 5 5 5 18 18 19 2 3 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 21 22 6 7 8 7 8 8 9 10 11 10 11 11 4 12 13 12 13 13 4 14 15 14 15 15 4 16 17 16 17 17 18 19 20 19 20 20 110.2487 109.6863 109.8878 108.3105 113.5839 108.9649 106.7314 109.2812 114.3033 108.8527 109.6458 109.4512 109.0778 105.1067 111.3521 109.3324 102.6894 111.7433 111.824 109.5147 110.5348 103.2002 109.5657 111.9205 111.2982 110.0229 113.4687 105.6097 105.9382 110.094 112.2942 109.1084 110.81 112.4595 111.6106 107.3532 106.659 107.6664 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 21 21 21 22 22 22 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 4 10 10 10 11 11 11 2 2 2 3 3 3 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 4 12 13 4 14 15 9 10 11 9 10 11 9 10 11 2 12 13 2 12 13 2 12 13 3 14 15 3 14 15 3 14 15 1 16 17 1 16 17 1 16 17 18 19 20 18 19 20 18 19 20 -64.3198 59.644 175.8671 78.5477 -161.6289 -44.4608 66.1206 -56.5831 -171.0587 -174.9491 62.3472 -52.1284 -53.3495 -176.0532 69.4711 67.0344 -55.553 -178.7222 -51.4932 -174.0807 62.7502 -169.391 68.0216 -55.1476 -174.8417 70.7279 -52.8462 -55.3296 -169.76 66.666 60.9476 -53.4828 -177.0569 -50.1061 -168.2178 69.9974 -171.3595 70.5287 -51.2561 70.9507 -47.161 -168.9458 -174.7042 -54.5467 66.5824 -52.3263 67.8312 -171.0397 62.1675 -177.6751 -56.5459 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-06 120 132 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 22 22 22 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= 3160 NPrTT= 15264 LenC2= 3110 LenP2D= 11317. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 117 RedAO= T EigKep= 3.61D-03 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00236 0.00330 0.00435 0.00486 0.00852 0.01250 0.01769 0.03476 0.04031 0.04629 0.04740 0.04785 0.04999 0.05366 0.05393 0.05571 0.05620 0.05724 0.05849 0.06757 0.08918 0.11535 0.11821 0.12671 0.13024 0.14009 0.14248 0.15180 0.15835 0.15936 0.15989 0.16004 0.16028 0.16196 0.16482 0.17873 0.22225 0.22746 0.23567 0.25063 0.27216 0.28434 0.28829 0.30170 0.32551 0.32624 0.32658 0.32854 0.32911 0.33147 0.33268 0.33462 0.33799 0.33967 0.34172 0.35142 0.39017 0.39802 0.50178 0.51087 RFO step: Lambda=-4.14359769D-08. 1 2 0.00078928 0.00000039 0.00000027 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.85766 2.78885 1.87038 2.76644 1.88021 2.94303 2.96237 2.95227 2.91060 2.91768 2.10207 2.09260 2.09229 2.08217 2.08384 2.09696 2.08214 2.08212 2.08809 2.09041 2.08689 1.91448 1.85592 1.93833 1.89379 1.99193 1.89262 1.82822 1.91642 2.02848 1.88431 1.88978 1.90905 1.90011 1.84325 1.96788 1.92800 1.80930 1.93156 1.92709 1.89540 1.96850 1.84527 1.93474 1.91254 1.90699 1.89367 1.99151 1.81184 1.81019 1.92785 1.97753 1.93551 1.92327 1.96325 1.94134 1.87166 1.87227 1.88840 -1.15922 1.01210 3.03969 1.27493 -2.91856 -0.86977 1.20306 -0.94838 -2.93614 -3.00150 1.13025 -0.85750 -0.85861 -3.01005 1.28538 1.40435 -0.76501 -2.86418 -0.67498 -2.84434 1.33967 -2.72047 1.39336 -0.70582 -2.83809 1.39467 -0.67797 -0.73093 -2.78136 1.42918 1.25716 -0.79327 -2.86591 -0.90433 -2.93746 1.16208 -3.02790 1.22215 -0.96149 1.22618 -0.80695 -2.99059 -3.09408 -1.00661 1.11502 -0.95557 1.13190 -3.02966 1.05052 3.13799 -1.02356 -0.00001 0.00000 0.00001 0.00001 0.00004 -0.00001 0.00001 0.00006 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00004 0.00000 0.00003 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00034 0.00010 -0.00001 0.00019 0.00005 -0.00001 0.00014 0.00003 -0.00009 0.00002 0.00001 -0.00003 -0.00005 -0.00003 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00004 -0.00002 0.00002 -0.00002 -0.00013 0.00008 0.00007 0.00002 0.00001 -0.00006 0.00001 0.00000 0.00002 -0.00004 0.00000 0.00002 0.00005 -0.00008 -0.00003 -0.00003 -0.00001 0.00010 0.00000 -0.00011 -0.00003 0.00001 0.00009 0.00003 -0.00003 -0.00015 -0.00014 0.00008 0.00012 0.00009 -0.00002 -0.00005 0.00004 0.00002 -0.00002 0.00003 -0.00013 -0.00019 -0.00013 0.00020 0.00015 0.00010 0.00053 0.00058 0.00055 0.00053 0.00058 0.00055 0.00057 0.00061 0.00058 0.00012 0.00021 0.00011 0.00008 0.00017 0.00007 0.00013 0.00022 0.00012 -0.00024 -0.00012 -0.00021 -0.00034 -0.00021 -0.00031 -0.00034 -0.00022 -0.00031 -0.00043 -0.00027 -0.00055 -0.00032 -0.00016 -0.00044 -0.00032 -0.00016 -0.00044 -0.00019 -0.00021 -0.00019 -0.00021 -0.00024 -0.00021 -0.00022 -0.00024 -0.00021 -0.00035 -0.00008 0.00003 -0.00014 0.00003 -0.00005 -0.00008 0.00012 0.00013 -0.00006 0.00001 0.00000 0.00001 -0.00003 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00015 0.00000 0.00018 -0.00006 -0.00007 0.00003 0.00000 -0.00007 0.00000 0.00000 -0.00011 0.00003 -0.00001 0.00010 -0.00001 -0.00023 -0.00005 0.00022 0.00001 0.00005 -0.00002 0.00004 0.00013 0.00009 -0.00012 -0.00013 0.00000 -0.00004 0.00008 -0.00001 -0.00007 0.00005 -0.00001 -0.00003 -0.00004 0.00000 0.00005 0.00004 0.00017 0.00027 0.00019 -0.00058 -0.00045 -0.00051 0.00077 0.00074 0.00068 0.00088 0.00085 0.00078 0.00069 0.00066 0.00060 -0.00009 0.00006 -0.00015 -0.00014 0.00001 -0.00020 -0.00008 0.00007 -0.00013 0.00043 0.00033 0.00050 0.00063 0.00053 0.00070 0.00061 0.00051 0.00068 -0.00063 -0.00057 -0.00057 -0.00081 -0.00075 -0.00075 -0.00082 -0.00076 -0.00076 0.00003 0.00000 -0.00001 0.00005 0.00002 0.00001 0.00018 0.00015 0.00014 -0.00001 0.00002 0.00002 0.00005 0.00008 -0.00006 0.00006 0.00015 0.00004 -0.00004 0.00002 -0.00003 -0.00004 -0.00006 -0.00002 -0.00001 -0.00001 -0.00003 -0.00004 -0.00004 -0.00003 -0.00012 -0.00001 0.00005 0.00002 0.00000 0.00005 0.00001 -0.00013 0.00001 0.00000 -0.00010 -0.00001 -0.00001 0.00012 0.00004 -0.00031 -0.00007 0.00019 0.00000 0.00015 -0.00002 -0.00007 0.00011 0.00010 -0.00003 -0.00010 -0.00003 -0.00020 -0.00006 0.00007 0.00005 0.00014 -0.00002 -0.00009 0.00000 0.00002 0.00004 0.00007 0.00003 0.00007 0.00006 -0.00038 -0.00030 -0.00040 0.00131 0.00132 0.00123 0.00141 0.00142 0.00133 0.00126 0.00127 0.00118 0.00002 0.00026 -0.00005 -0.00006 0.00018 -0.00013 0.00006 0.00029 -0.00001 0.00019 0.00021 0.00029 0.00029 0.00031 0.00039 0.00027 0.00029 0.00037 -0.00106 -0.00084 -0.00112 -0.00113 -0.00091 -0.00119 -0.00114 -0.00092 -0.00120 -0.00016 -0.00021 -0.00019 -0.00017 -0.00022 -0.00020 -0.00004 -0.00009 -0.00007 3.85765 2.78887 1.87039 2.76649 1.88029 2.94297 2.96243 2.95242 2.91064 2.91765 2.10209 2.09257 2.09225 2.08211 2.08382 2.09695 2.08213 2.08209 2.08805 2.09036 2.08686 1.91436 1.85591 1.93838 1.89380 1.99193 1.89267 1.82823 1.91629 2.02849 1.88430 1.88968 1.90904 1.90010 1.84337 1.96792 1.92768 1.80923 1.93175 1.92709 1.89555 1.96848 1.84520 1.93485 1.91265 1.90696 1.89357 1.99148 1.81165 1.81013 1.92792 1.97758 1.93564 1.92324 1.96316 1.94134 1.87168 1.87231 1.88846 -1.15918 1.01217 3.03976 1.27455 -2.91886 -0.87018 1.20437 -0.94706 -2.93491 -3.00008 1.13168 -0.85617 -0.85735 -3.00878 1.28656 1.40437 -0.76475 -2.86423 -0.67504 -2.84416 1.33954 -2.72042 1.39365 -0.70583 -2.83790 1.39488 -0.67768 -0.73064 -2.78105 1.42957 1.25743 -0.79298 -2.86554 -0.90539 -2.93831 1.16096 -3.02904 1.22123 -0.96268 1.22504 -0.80787 -2.99179 -3.09424 -1.00683 1.11482 -0.95574 1.13168 -3.02986 1.05049 3.13790 -1.02363 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000012 0.002580 0.000789 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.029448e-07 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 1 2 2 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 8 6 21 7 22 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 2.0414 1.4758 0.9898 1.4639 0.995 1.5574 1.5676 1.5623 1.5402 1.544 1.1124 1.1074 1.1072 1.1018 1.1027 1.1097 1.1018 1.1018 1.105 1.1062 1.1043 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 6 7 5 5 5 6 6 7 4 4 4 9 9 10 2 2 2 4 4 12 3 3 3 4 4 14 1 1 1 4 4 16 5 5 5 18 18 19 2 3 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 21 22 6 7 8 7 8 8 9 10 11 10 11 11 4 12 13 12 13 13 4 14 15 14 15 15 4 16 17 16 17 17 18 19 20 19 20 20 109.6915 106.3365 111.058 108.506 114.1292 108.4391 104.7493 109.8029 116.2235 107.9628 108.2762 109.3805 108.8681 105.6105 112.7513 110.4661 103.6654 110.6701 110.414 108.5986 112.7867 105.726 110.8524 109.5806 109.2624 108.4994 114.1053 103.811 103.7162 110.4577 113.3041 110.8964 110.1951 112.4858 111.2307 107.2381 107.2731 108.1972 -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 = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 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 21 21 21 22 22 22 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 4 10 10 10 11 11 2 2 2 3 3 3 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 4 12 13 4 14 15 9 10 11 9 10 11 9 10 11 2 12 13 2 12 13 2 12 13 3 14 15 3 14 15 3 14 15 1 16 17 1 16 17 1 16 17 18 19 20 18 19 20 18 19 -66.4182 57.9888 174.1617 73.0481 -167.2211 -49.8344 68.9301 -54.3381 -168.2282 -171.9731 64.7587 -49.1314 -49.1947 -172.4629 73.647 80.4632 -43.8318 -164.1056 -38.6738 -162.9687 76.7574 -155.8716 79.8335 -40.4404 -162.6105 79.9086 -38.845 -41.8794 -159.3603 81.8861 72.03 -45.4509 -164.2045 -51.8142 -168.3043 66.5824 -173.4861 70.0238 -55.0894 70.255 -46.2351 -171.3484 -177.2777 -57.6746 63.8859 -54.7501 64.853 -173.5865 60.1906 179.7937 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 183.96699999999993 AuxInfo=1/0/N:9,5,8,6,7,4,1,2,3/E:(4,5)(8,9)/rA:22BrOOCCCCCCHHHHHHHHHHHHH/rB:;;;s4;s2s4;s3s4;s1s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.402684 0.000000 4.051270 3.249870 0.000000 2.936801 2.468264 2.455560 0.000000 3.255412 3.024904 3.785743 1.544922 0.000000 4.293609 1.432059 2.878185 1.555464 2.537953 0.000000 3.419181 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-1.13728 -0.14560 0.01058 -1.58250 0.01123 0.21481 0.16507 0.03509 -0.85778 0.10828 0.35270 0.56657 0.22931 0.26684 0.04536 0.06350 0.14607 -0.11040 0.08431 0.37912 0.29326 -0.08962 0.36778 -0.01209 -0.00091 0.01734 -0.02157 -0.00464 0.01887 -0.03066 0.03131 -0.01456 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 H 1S 2S 11 H 1S 2S 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 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 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 H 1S|2S|11 H 1S|2S|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 1.21132 0.76862 1.08364 1.33012 1.25346 0.30601 0.51620 0.45235 0.02449 0.03222 0.02796 1.13229 0.85954 0.94286 0.89512 1.12109 1.16583 1.17512 0.35941 0.39723 0.37778 1.13229 0.85954 0.94298 0.89621 1.11794 1.12183 1.22145 0.34496 0.36004 0.43907 1.17438 0.81397 0.73038 0.45261 0.84162 0.87913 0.85996 -0.02396 -0.06993 0.00748 1.17427 0.81419 0.72011 0.63627 0.91531 0.85773 0.89152 0.20988 0.04019 0.15440 1.17439 0.81416 0.74016 0.63686 0.76668 0.95970 0.86799 0.08634 0.31148 0.10750 1.17439 0.81414 0.74127 0.63164 0.98002 0.75785 0.85506 0.24280 0.06228 0.10813 1.17440 0.81408 0.71704 0.87711 0.77751 0.95668 0.87519 0.10097 0.33462 0.18059 1.17419 0.81434 0.72298 0.69099 0.93080 0.88453 0.91237 0.23562 0.14848 0.20325 0.51654 0.30729 0.50845 0.24115 0.51861 0.26515 0.51492 0.25364 0.51260 0.25238 0.51654 0.27504 0.50238 0.18159 0.51213 0.20405 0.51319 0.25993 0.51758 0.26880 0.51260 0.23895 0.49204 0.16640 0.48954 0.15149 -2.7218 2.0197 0.1095 3.3911 -73.7743 -69.3806 -62.0797 -1.4644 1.7738 -1.0528 -5.3628 -0.9690 6.3318 -1.4644 1.7738 -1.0528 -74.7168 -22.4738 -4.9446 -34.4209 -0.8604 -15.6281 -21.7890 -11.2425 1.2975 -1.2031 -1205.8804 -822.1154 -263.7551 -118.3209 24.3477 -45.3396 -13.4950 15.7533 8.6593 -336.6448 -232.8381 -170.6705 1.2201 2.8320 -27.3186 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 183.96699999999993 AuxInfo=1/0/N:9,5,8,6,7,4,1,2,3/E:(4,5)(8,9)/rA:22BrOOCCCCCCHHHHHHHHHHHHH/rB:;;;s4;s2s4;s3s4;s1s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.526424 0.000000 4.339516 2.854462 0.000000 3.017915 2.534716 2.520990 0.000000 3.358785 3.253920 3.832788 1.557384 0.000000 4.367295 1.475794 2.816995 1.567619 2.576299 0.000000 3.494402 2.798092 1.463937 1.562276 2.531932 2.539171 0.000000 2.041386 3.764852 3.121368 1.540223 2.599789 2.461529 2.538384 0.000000 3.738526 4.154453 5.134300 2.633308 1.543971 3.233861 3.957254 3.095533 0.000000 4.412688 2.899459 4.009047 2.175164 1.112367 2.743120 2.778457 3.527869 2.181983 0.000000 3.002669 4.121006 4.091628 2.175622 1.107356 3.514005 2.650352 2.944791 2.171613 1.768202 0.000000 4.722080 2.132252 3.917373 2.215544 2.711778 1.107193 3.495825 2.876132 2.815889 2.882927 3.780121 0.000000 4.555048 2.039691 2.687379 2.208260 3.517570 1.101837 2.923188 2.537381 4.112674 3.804652 4.353030 1.793904 0.000000 2.928209 3.895629 2.057712 2.193489 2.934114 3.475103 1.102719 2.662210 4.301954 3.386712 2.644967 4.355410 3.770435 0.000000 4.321317 2.738344 2.128608 2.194510 2.595749 2.957334 1.109664 3.481670 4.123911 2.406500 2.665673 3.827711 3.566943 1.795511 0.000000 2.540698 3.950159 2.724023 2.184626 3.538807 2.774443 2.674353 1.101821 4.167837 4.345060 3.847134 3.395607 2.421499 2.760288 3.752032 0.000000 2.539267 4.140895 4.060382 2.220136 2.954222 2.684756 3.521718 1.101810 2.885899 3.899561 3.471320 2.677607 2.731168 3.738039 4.371350 1.814940 0.000000 4.477768 4.893612 5.995522 3.571081 2.186943 4.183291 4.716814 4.135230 1.104972 2.487054 2.511490 3.731343 5.134715 5.001879 4.683576 5.217554 3.957403 0.000000 4.466423 3.867020 5.342676 2.918824 2.216738 2.947882 4.373061 3.388590 1.106195 2.586880 3.113036 2.193134 3.787387 4.917002 4.555337 4.360984 2.949705 1.780191 0.000000 3.099236 4.876634 5.421836 2.945018 2.199611 3.724711 4.292825 2.835144 1.104335 3.107659 2.516799 3.348647 4.399976 4.428904 4.679422 3.922525 2.451432 1.779093 1.790590 0.000000 5.773184 0.989760 3.480691 2.777637 2.995375 2.035181 3.073115 4.190972 3.876585 2.338604 3.854115 2.396646 2.878027 4.129753 2.701475 4.577801 4.539755 4.426038 3.631287 4.761156 0.000000 5.101242 2.163225 0.994964 2.775152 4.014314 2.551658 1.988081 3.622851 5.267568 3.973060 4.468783 3.638705 2.434931 2.861387 2.298736 3.307176 4.411553 6.107035 5.307078 5.707869 2.872174 0.000000 1.5952208 0.6544190 0.5269342 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= 116 116 116 117 117 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 3160 NPrTT= 15264 LenC2= 3108 LenP2D= 11254. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 117 RedAO= T EigKep= 3.95D-03 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 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= 116 116 116 116 116 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -399.523599484193 -399.565130386907 -0.041530902713 -399.734640185762 -0.169509798856 -399.737821652423 -0.003181466661 -399.740382285682 -0.002560633259 -399.740496000312 -0.000113714629 -399.740504806332 -0.000008806020 -399.740505072601 -0.000000266269 -399.740505114436 -0.000000041836 -399.740505115771 -0.000000001334 -399.740505116320 -0.000000000550 -399.740505116326 -0.000000000005 -399.740505116325 0.000000000001 -399.740505116 13 3.892509572998e+02 -1.899912991195e+03 6.251071237028e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24876898. IVT= 61065 IEndB= 61065 NGot= 939524096 MDV= 915633876 LenX= 915633876 LenY= 915619746 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= 6903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.07085542e+00 7.94596872e-01 4.30849374e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.017975552 0.005171562 -0.007609621 -0.019903442 -0.012847191 -0.008141770 0.005365816 -0.022040012 0.012336077 0.003045338 -0.000027239 -0.006187643 0.001196662 0.000034132 -0.005813846 0.006857518 -0.003182650 0.007471249 0.003223221 0.004049349 -0.004788225 -0.010386149 -0.008659942 0.014504799 0.001881078 0.007728676 -0.000112271 -0.000815184 -0.000899260 -0.001293672 -0.001701964 -0.001490965 0.002329732 0.005105691 0.001751838 0.004221357 0.005171690 0.005714672 0.001561157 -0.003361088 0.007169407 -0.000503710 -0.001557582 0.005538911 -0.003600828 -0.001403023 0.003658918 -0.003253586 0.000319149 0.001384891 -0.000487179 -0.001719118 0.003762189 -0.003146978 -0.004960552 0.000877258 0.004485015 0.003826799 0.000337148 0.001516473 -0.003148916 0.004498522 -0.004299016 -0.005011497 -0.002530212 0.000812487 0.022040012 0.006552933 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -399.748125399951 -399.748143893187 -0.000018493236 -399.748143489290 0.000000403897 -399.748144134342 -0.000000645052 -399.748144139935 -0.000000005594 -399.748144142081 -0.000000002145 -399.748144142112 -0.000000000031 -399.748144142107 0.000000000005 -399.748144142116 -0.000000000010 -399.748144142 9 3.889021224584e+02 -1.887684896275e+03 6.192001677595e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24875940. IVT= 61065 IEndB= 61065 NGot= 939524096 MDV= 915633876 LenX= 915633876 LenY= 915619746 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= 6903 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 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 -18.787717 -18.751995 -9.963727 -9.954818 -9.943052 -9.935903 -9.913502 -9.896924 -0.953342 -0.919637 -0.775791 -0.726019 -0.678722 -0.632202 -0.612517 -0.572817 -0.505399 -0.479591 -0.449111 -0.439556 -0.423862 -0.409553 -0.383837 -0.363483 -0.358328 -0.349896 -0.335893 -0.326734 -0.316542 -0.308458 -0.299922 -0.269915 -0.248127 -0.241456 -0.239574 -0.215867 -0.058808 0.006835 0.034814 0.041455 0.056470 0.064650 0.083160 0.098450 0.106446 0.112756 0.114886 0.133221 0.139793 0.150651 0.155789 0.162312 0.166103 0.171999 0.183210 0.185892 0.202041 0.206892 0.228739 0.233631 0.267147 0.284521 0.287131 0.303739 0.330955 0.345984 0.366292 0.376788 0.386708 0.387632 0.395919 0.417823 0.426806 0.445168 0.448126 0.469254 0.488172 0.518928 0.528635 0.555585 0.569917 0.642852 0.653491 0.699515 0.790150 0.820942 0.849221 0.885685 0.913404 0.923716 0.952423 0.974224 0.990203 1.017113 1.046299 1.063958 1.094223 1.098905 1.135221 1.147862 1.173159 1.197101 1.225147 1.242570 1.272676 1.371132 1.608466 1.760520 6.713744 22.423461 22.564610 22.580615 22.590113 22.648794 22.663817 41.457494 41.518400 29.118870 29.118631 15.959096 15.957931 15.959059 15.958860 15.958061 15.957302 2.507714 2.568226 1.227540 0.896512 1.392878 1.494108 1.421552 1.484147 1.453796 1.405021 1.188716 1.025890 1.441863 1.155220 1.223609 1.107107 1.269415 1.282090 1.190379 1.477356 1.476037 1.170760 1.705769 1.942989 1.469141 1.065938 1.222689 2.196786 1.382330 1.356737 0.463688 0.382118 0.675349 1.245684 1.369324 1.232429 1.332451 1.267998 1.395090 1.243425 1.373316 1.284317 1.393945 1.193670 1.304072 1.416863 1.250176 1.288201 1.477337 1.181446 1.164618 1.270149 1.512448 1.504462 1.383549 1.711827 1.804816 2.169204 1.866145 1.747329 2.194452 1.355588 1.957662 1.635206 1.855609 1.691545 1.626191 2.124228 1.625325 1.540342 1.563180 2.019131 1.821626 2.530102 2.343294 2.332636 2.750463 3.148677 2.960377 2.922815 3.032921 3.003806 2.992378 2.899779 2.662193 3.091722 2.605264 2.830087 2.673351 2.633221 2.704249 2.695090 2.630214 2.673268 2.720219 2.736376 3.198117 2.891857 4.734613 4.844313 3.190769 57.409467 57.398145 57.396614 57.400446 57.389827 57.375614 105.851463 105.847651 3.889021224584D+02 PT942.500S 2018-03-22T16:36:32.000+01:00 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 Br O O C C C C C C H H H H H H H H H H H H H -0.006393 -0.426264 -0.436296 0.334386 -0.413871 -0.465250 -0.367599 -0.808196 -0.717555 0.176169 0.250396 0.216243 0.231445 0.235016 0.208420 0.316029 0.283819 0.226886 0.213623 0.248454 0.341567 0.358972 0.00000 -9.93590 -9.91350 -9.89692 -0.95334 -0.91964 -0.77579 -0.72602 -0.67872 -0.63220 -0.61252 -0.57282 -0.50540 -0.47959 -0.44911 -0.43956 -0.42386 -0.40955 -0.38384 -0.36348 -0.35833 -0.34990 -0.33589 -0.32673 -0.31654 -0.30846 -0.29992 -0.26992 -0.24813 -0.24146 -0.23957 -0.21587 -0.05881 0.00683 0.03481 0.04145 0.05647 0.06465 0.08316 0.09845 0.10645 0.11276 0.11489 0.13322 0.13979 0.15065 0.15579 0.16231 0.16610 0.17200 0.18321 0.18589 0.20204 0.20689 0.22874 0.23363 0.26715 0.28452 0.28713 0.30374 0.33096 0.34598 0.36629 0.37679 0.38671 0.38763 0.39592 0.41782 0.42681 0.44517 0.44813 0.46925 0.48817 0.51893 0.52863 0.55558 0.56992 0.64285 0.65349 0.69951 0.79015 0.82094 0.84922 0.88569 0.91340 0.92372 0.95242 0.97422 0.99020 1.01711 1.04630 1.06396 1.09422 1.09891 1.13522 1.14786 1.17316 1.19710 1.22515 1.24257 1.27268 1.37113 1.60847 1.76052 6.71374 22.42346 22.56461 22.58061 22.59011 22.64879 22.66382 41.45749 41.51840 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 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 -18.78772 -18.75200 -9.96373 -9.95482 -9.94305 -9.93590 -9.91350 -9.89692 -0.95334 -0.91964 -0.77579 -0.72602 -0.67872 -0.63220 -0.61252 -0.57282 -0.50540 -0.47959 -0.44911 -0.43956 -0.42386 -0.40955 -0.38384 -0.36348 -0.35833 -0.34990 -0.33589 -0.32673 -0.31654 -0.30846 -0.29992 -0.26992 -0.24813 -0.24146 -0.23957 -0.21587 -0.05881 0.00683 0.03481 0.04145 0.05647 0.06465 0.08316 0.09845 0.10645 0.11276 0.11489 0.13322 0.13979 0.15065 0.15579 0.16231 0.16610 0.17200 0.18321 0.18589 0.20204 0.20689 0.22874 0.23363 0.26715 0.28452 0.28713 0.30374 0.33096 0.34598 0.36629 0.37679 0.38671 0.38763 0.39592 0.41782 0.42681 0.44517 0.44813 0.46925 0.48817 0.51893 0.52863 0.55558 0.56992 0.64285 0.65349 0.69951 0.79015 0.82094 0.84922 0.88569 0.91340 0.92372 0.95242 0.97422 0.99020 1.01711 1.04630 1.06396 1.09422 1.09891 1.13522 1.14786 1.17316 1.19710 1.22515 1.24257 1.27268 1.37113 1.60847 1.76052 6.71374 22.42346 22.56461 22.58061 22.59011 22.64879 22.66382 41.45749 41.51840 -0.00005 -0.00002 -0.00025 0.00007 0.00006 -0.00017 -0.00007 0.00009 0.00196 0.00423 0.25080 0.47037 0.13606 -0.00861 -0.25332 -0.01295 0.08467 0.01131 0.01309 -0.04020 0.00290 0.04515 -0.03106 0.00289 0.02707 0.04520 0.07651 -0.01180 -0.00522 -0.00869 0.01555 0.00135 0.00047 -0.00238 -0.00130 0.00260 -0.17661 0.02525 -0.02547 0.00478 -0.01371 0.01624 0.05857 0.03128 0.01063 0.00284 0.02083 -0.00870 -0.02943 -0.04622 0.01982 -0.00343 0.00712 -0.02853 -0.00699 -0.03961 -0.03718 0.00218 -0.00594 0.04468 -0.02976 -0.00830 0.02587 0.03501 0.04983 -0.04142 -0.05433 -0.00241 -0.06713 0.02244 -0.13403 0.05171 0.02021 -0.00808 -0.03930 -0.03098 -0.02454 -0.05508 -0.01253 0.00247 -0.00977 0.00087 0.01865 -0.07003 -0.04530 0.02709 0.01044 0.02160 0.02785 0.03013 0.04890 0.00478 0.03671 0.03802 -0.02081 0.04934 0.01285 -0.00092 -0.01369 -0.03051 0.00524 -0.00697 -0.00209 0.03946 0.03912 0.03210 0.00327 0.00232 -2.23933 0.01450 0.02674 0.00594 -0.01675 0.01196 0.00617 0.00609 0.00535 0.00028 -0.00003 0.00087 0.00164 -0.00018 0.00015 0.00024 -0.00014 -0.00236 0.00319 0.14001 0.29785 0.09689 -0.00678 -0.20278 -0.01114 0.08129 0.01422 0.01950 -0.04716 0.01382 0.05773 -0.03948 0.00648 0.03245 0.06729 0.10400 -0.00985 -0.00309 -0.00914 0.02362 0.00029 -0.01589 -0.01227 0.01172 -0.00189 -0.44870 0.07536 -0.07429 0.01238 0.05332 0.09600 0.10422 0.16680 0.02636 -0.08213 0.02839 -0.04154 -0.21948 -0.10691 -0.01420 -0.18915 0.06464 -0.12366 -0.09425 -0.22037 -0.02796 -0.08830 -0.00853 0.14636 -0.32707 0.02727 0.17068 0.07430 0.14664 -0.14830 -0.37707 0.12159 -0.42505 0.19863 -0.74796 0.49709 -0.08337 0.02856 0.11614 -0.09150 -0.10861 0.09485 0.21213 0.36131 -0.43217 0.09228 0.00224 -0.25291 -0.24534 0.05620 -0.00247 0.07999 -0.00056 0.11932 0.05368 -0.38154 0.17963 0.18073 0.04988 0.10687 0.12159 0.00093 -0.08164 -0.13157 0.13728 -0.02793 -0.06680 0.17284 0.12309 0.02270 -0.01227 0.02879 3.55951 -0.06100 -0.03616 -0.06386 0.03629 0.00510 0.01009 -0.02343 -0.01530 -0.00002 -0.00001 0.00000 -0.00062 0.00005 0.00017 0.00013 -0.00003 -0.00049 -0.00249 -0.05253 -0.05048 0.00033 -0.00092 -0.05060 -0.00080 0.05139 0.01348 0.00045 -0.07545 0.00235 0.07210 -0.05559 -0.03029 0.07870 0.22564 0.33491 -0.07196 -0.08462 -0.00885 0.10618 -0.08051 0.17474 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-0.34886 -0.06545 -0.02284 -0.22525 -0.11927 -0.26180 0.33173 -0.11031 -0.20922 0.06566 -0.75513 0.50357 -1.06225 0.83819 -0.20874 0.99136 -0.67081 -1.01152 -0.02395 0.88750 0.83602 0.04962 -0.14880 -0.13839 -0.11923 -0.06412 0.11876 -0.13332 0.42166 0.14956 -0.13652 -0.21561 -0.07294 -0.00920 -0.00683 0.02709 -0.00755 0.01802 0.02984 0.01429 -0.03684 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 H 1S 2S 11 H 1S 2S 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 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 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 H 1S|2S|11 H 1S|2S|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 1.21312 0.76785 1.06534 1.32796 1.26013 0.31362 0.52901 0.47536 0.02436 0.03291 0.02836 1.13235 0.85950 0.94446 0.91045 1.12020 1.15448 1.16204 0.37072 0.42452 0.37327 1.13235 0.85949 0.94548 0.90852 1.09674 1.09569 1.24665 0.31300 0.37397 0.46961 1.17441 0.81397 0.73083 0.45631 0.83110 0.87820 0.85666 -0.01551 -0.05612 -0.00848 1.17431 0.81420 0.72187 0.64326 0.91297 0.84957 0.88838 0.18315 0.05042 0.16618 1.17444 0.81415 0.73936 0.65363 0.77484 0.91864 0.87982 0.10724 0.24743 0.13403 1.17442 0.81416 0.73898 0.64292 0.97280 0.74443 0.86086 0.24900 0.06042 0.12195 1.17449 0.81406 0.72384 0.86721 0.75489 0.95440 0.86564 0.11598 0.31865 0.19354 1.17423 0.81436 0.72230 0.69891 0.92690 0.87385 0.90775 0.23204 0.14888 0.20503 0.51459 0.31127 0.51050 0.24446 0.51591 0.26682 0.51496 0.23647 0.51402 0.24759 0.51588 0.28943 0.50668 0.18190 0.51147 0.20460 0.50989 0.26514 0.51232 0.28233 0.50995 0.24370 0.48719 0.16566 0.47718 0.15243 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 Br O O C C C C C C H H H H H H H H H H H H H -0.038001 -0.451989 -0.441487 0.338626 -0.404315 -0.443583 -0.379945 -0.782694 -0.704254 0.174136 0.245047 0.217269 0.248569 0.238387 0.194689 0.311420 0.283927 0.224976 0.205344 0.246342 0.347150 0.370385 0.00000 -1.21287906e+00 1.04185278e+00 -3.37590060e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0828 2.6481 -0.0858 4.0649 -71.1972 -73.2428 -62.3610 -1.9861 2.6677 0.0406 -2.2635 -4.3091 6.5727 -1.9861 2.6677 0.0406 -88.1162 -6.5001 -6.7437 -30.5967 -5.4584 -18.3408 -22.1465 -9.1075 -1.8455 -4.0653 -1214.6065 -904.9228 -270.3342 -139.6877 26.0734 -90.5429 -8.3849 16.6270 8.5039 -349.0991 -244.1696 -182.9080 8.4464 6.4915 -40.1230 0 -399.7481441 2.632E-9 1.815E-5 -1.682892,-3.2037226,4.8866146,-1.4765968,1.9833336,0.0301736 C01 [X(C6H13Br1O2)] -1.2128791 1.0418528 -0.033759 @ 0.000000870 -0.000015152 0.000016157 -0.000018049 0.000000776 0.000012702 0.000051288 -0.000012411 -0.000009991 -0.000044952 0.000049845 -0.000003827 0.000000307 0.000008103 0.000003844 0.000034986 0.000009834 0.000028063 0.000021183 -0.000018253 -0.000032539 -0.000000705 -0.000001078 0.000032910 0.000012802 0.000023232 0.000011651 -0.000009956 0.000006021 0.000009062 0.000003358 -0.000003865 0.000019798 -0.000034761 -0.000025474 -0.000015325 -0.000006536 -0.000002229 -0.000030630 -0.000005888 -0.000012707 -0.000005331 0.000015848 0.000013533 -0.000011306 0.000008007 -0.000002574 -0.000006567 0.000000845 0.000000678 -0.000011146 0.000006925 -0.000011945 0.000015992 0.000006105 -0.000009913 -0.000013896 -0.000007727 -0.000007654 0.000003476 0.000003072 0.000012934 -0.000014242 -0.000037020 -0.000001701 0.000001146 183.96699999999993 AuxInfo=1/0/N:9,5,8,6,7,4,1,2,3/E:(4,5)(8,9)/rA:22BrOOCCCCCCHHHHHHHHHHHHH/rB:;;;s4;s2s4;s3s4;s1s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000279499 EM64L-G09RevD.01 22-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C6H13BrO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 183.96699999999993 0 1 AuxInfo=1/0/N:9,5,8,6,7,4,1,2,3/E:(4,5)(8,9)/rA:22BrOOCCCCCCHHHHHHHHHHHHH/rB:;;;s4;s2s4;s3s4;s1s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9011.inp" -scrdir="/scratch/" chk=000279499-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 000279499 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 16 16 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 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 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 (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| 0.000168 0.000056 0.019854 0.006820 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.833699e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 479.8344814686 117 263 117 36 36 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 22 22 22 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 0 183.96699999999993 AuxInfo=1/0/N:9,5,8,6,7,4,1,2,3/E:(4,5)(8,9)/rA:22BrOOCCCCCCHHHHHHHHHHHHH/rB:;;;s4;s2s4;s3s4;s1s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.526424 0.000000 4.339517 2.854463 0.000000 3.017915 2.534716 2.520990 0.000000 3.358784 3.253919 3.832788 1.557384 0.000000 4.367295 1.475794 2.816996 1.567619 2.576299 0.000000 3.494402 2.798092 1.463937 1.562276 2.531932 2.539171 0.000000 2.041386 3.764851 3.121368 1.540223 2.599788 2.461528 2.538384 0.000000 3.738526 4.154453 5.134300 2.633309 1.543971 3.233861 3.957254 3.095533 0.000000 4.412688 2.899458 4.009047 2.175164 1.112368 2.743120 2.778457 3.527868 2.181983 0.000000 3.002669 4.121006 4.091628 2.175622 1.107357 3.514005 2.650352 2.944791 2.171613 1.768202 0.000000 4.722080 2.132252 3.917373 2.215543 2.711778 1.107192 3.495825 2.876132 2.815889 2.882926 3.780121 0.000000 4.555048 2.039691 2.687379 2.208260 3.517569 1.101836 2.923188 2.537380 4.112674 3.804651 4.353030 1.793903 0.000000 2.928210 3.895629 2.057712 2.193489 2.934114 3.475103 1.102719 2.662210 4.301954 3.386712 2.644968 4.355410 3.770434 0.000000 4.321317 2.738344 2.128608 2.194509 2.595749 2.957334 1.109664 3.481669 4.123911 2.406500 2.665673 3.827710 3.566942 1.795510 0.000000 2.540698 3.950159 2.724024 2.184626 3.538807 2.774443 2.674353 1.101821 4.167837 4.345061 3.847134 3.395607 2.421499 2.760289 3.752033 0.000000 2.539267 4.140895 4.060382 2.220136 2.954222 2.684756 3.521718 1.101810 2.885900 3.899561 3.471320 2.677607 2.731168 3.738040 4.371350 1.814940 0.000000 4.477767 4.893612 5.995522 3.571080 2.186943 4.183291 4.716814 4.135229 1.104971 2.487054 2.511490 3.731342 5.134715 5.001878 4.683576 5.217554 3.957403 0.000000 4.466423 3.867019 5.342677 2.918824 2.216738 2.947882 4.373061 3.388590 1.106195 2.586879 3.113036 2.193134 3.787387 4.917002 4.555337 4.360984 2.949705 1.780190 0.000000 3.099235 4.876633 5.421836 2.945018 2.199611 3.724711 4.292825 2.835144 1.104335 3.107659 2.516799 3.348646 4.399976 4.428904 4.679422 3.922524 2.451431 1.779093 1.790590 0.000000 5.773184 0.989760 3.480691 2.777636 2.995375 2.035181 3.073115 4.190971 3.876585 2.338603 3.854115 2.396645 2.878027 4.129753 2.701474 4.577801 4.539754 4.426038 3.631287 4.761156 0.000000 5.101242 2.163225 0.994964 2.775151 4.014314 2.551658 1.988081 3.622851 5.267568 3.973060 4.468783 3.638705 2.434931 2.861387 2.298735 3.307176 4.411553 6.107035 5.307078 5.707869 2.872174 0.000000 C6H13BrO2 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 0 183.96699999999993 AuxInfo=1/0/N:9,5,8,6,7,4,1,2,3/E:(4,5)(8,9)/rA:22BrOOCCCCCCHHHHHHHHHHHHH/rB:;;;s4;s2s4;s3s4;s1s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.5952208 0.6544190 0.5269342 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= 3160 NPrTT= 15264 LenC2= 3108 LenP2D= 11254. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 117 RedAO= T EigKep= 3.95D-03 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 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= 116 116 116 116 116 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -399.546021529567 -399.583032569969 -0.037011040402 -399.741537780335 -0.158505210367 -399.745352384284 -0.003814603949 -399.747944486606 -0.002592102322 -399.748083986535 -0.000139499929 -399.748095120306 -0.000011133771 -399.748095444761 -0.000000324455 -399.748095490923 -0.000000046162 -399.748095493716 -0.000000002792 -399.748095494431 -0.000000000715 -399.748095494444 -0.000000000013 -399.748095494440 0.000000000004 -399.748095494 13 3.889022719342e+02 -1.887685149161e+03 6.192003002636e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24876136. IVT= 61261 IEndB= 61261 NGot= 939524096 MDV= 915633680 LenX= 915633680 LenY= 915619550 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= 6903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523755 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24875654. 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= 6903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 68 vectors produced by pass 0 Test12= 4.23D-15 1.45D-09 XBig12= 1.25D+02 5.02D+00. AX will form 68 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 4.23D-15 1.45D-09 XBig12= 1.74D+01 9.59D-01. 66 vectors produced by pass 2 Test12= 4.23D-15 1.45D-09 XBig12= 4.06D-02 2.45D-02. 66 vectors produced by pass 3 Test12= 4.23D-15 1.45D-09 XBig12= 7.84D-06 2.35D-04. 30 vectors produced by pass 4 Test12= 4.23D-15 1.45D-09 XBig12= 3.22D-10 3.16D-06. 3 vectors produced by pass 5 Test12= 4.23D-15 1.45D-09 XBig12= 2.04D-14 1.89D-08. InvSVY: IOpt=1 It= 1 EMax= 2.73D-15 Solved reduced A of dimension 299 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 86.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 107.831 -1.358 79.861 -6.232 -1.152 72.658 176.149 -3.309 118.339 -18.558 -3.517 120.532 (Enter /mnt/data/applications/G09/g09/l716.exe) PT663.600S 2018-03-22T16:39:32.000+01:00 -18.78771 -18.75199 -9.96373 -9.95481 -9.94305 -9.93590 -9.91350 -9.89692 -0.95334 -0.91964 -0.77579 -0.72602 -0.67872 -0.63220 -0.61251 -0.57282 -0.50540 -0.47959 -0.44911 -0.43954 -0.42386 -0.40955 -0.38383 -0.36348 -0.35833 -0.34989 -0.33589 -0.32673 -0.31654 -0.30846 -0.29992 -0.26991 -0.24812 -0.24145 -0.23957 -0.21586 -0.05880 0.00683 0.03482 0.04145 0.05647 0.06465 0.08317 0.09844 0.10645 0.11276 0.11489 0.13322 0.13979 0.15065 0.15579 0.16232 0.16610 0.17200 0.18321 0.18589 0.20204 0.20689 0.22874 0.23363 0.26714 0.28453 0.28712 0.30375 0.33096 0.34598 0.36629 0.37680 0.38671 0.38760 0.39590 0.41782 0.42680 0.44518 0.44814 0.46924 0.48812 0.51893 0.52864 0.55557 0.56996 0.64285 0.65349 0.69953 0.79016 0.82095 0.84922 0.88569 0.91341 0.92374 0.95240 0.97423 0.99021 1.01711 1.04630 1.06396 1.09422 1.09891 1.13522 1.14786 1.17316 1.19711 1.22514 1.24256 1.27267 1.37114 1.60846 1.76052 6.71377 22.42346 22.56461 22.58061 22.59011 22.64880 22.66382 41.45750 41.51840 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 Br O O C C C C C C H H H H H H H H H H H H H -0.038040 -0.451985 -0.441449 0.338713 -0.404362 -0.443716 -0.380075 -0.782526 -0.704239 0.174149 0.245052 0.217311 0.248573 0.238410 0.194736 0.311403 0.283885 0.224974 0.205349 0.246307 0.347157 0.370374 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Br O O C C C C C C -0.038040 -0.104827 -0.071076 0.338713 0.014839 0.022168 0.053070 -0.187238 -0.027610 0.00000 -7.29127675e-01 1.42223960e+00 -5.89151296e-02 1.07831184e+02 -1.35821103e+00 7.98614203e+01 -6.23217865e+00 -1.15194301e+00 7.26576078e+01 -21.0065 -10.7218 -0.0005 0.0001 0.0003 16.5831 74.1516 96.8163 112.5692 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 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 74.1454 96.7237 112.5501 130.8701 151.6370 185.5085 240.4728 257.6960 269.0255 294.8233 321.1240 348.8476 386.1791 485.0249 567.5240 620.4042 621.7255 741.5670 768.0032 842.0076 874.9535 915.1590 954.3940 973.9769 996.0831 1011.8458 1034.8059 1077.6905 1119.1060 1148.7348 1193.3575 1208.6334 1246.6825 1263.7623 1295.5286 1312.0396 1342.7074 1353.1746 1375.9996 1381.1154 1396.6414 1435.9470 1458.6341 1466.6030 1468.5735 1482.5091 1490.3529 2946.4897 2970.7297 2980.6571 2998.5675 3021.4753 3044.2913 3071.4786 3079.1966 3081.8550 3087.2103 3127.2447 3499.0761 3575.0545 5.2394 3.1688 5.2947 3.0042 1.9186 3.1770 1.5899 2.3613 2.7582 1.5401 2.4129 1.7684 3.9816 2.3943 2.9090 2.1524 1.5608 3.0318 1.2538 2.1125 1.6948 1.7096 3.6971 3.2872 1.9773 1.5982 2.1495 1.9005 1.3902 1.3401 1.4309 1.9842 1.4024 1.3880 1.3079 1.3066 1.5233 1.2547 1.1946 1.1934 1.2061 1.0941 1.0756 1.0708 1.0708 1.0529 1.0471 1.0668 1.0668 1.0372 1.0637 1.0924 1.0563 1.0984 1.0972 1.1000 1.0999 1.1104 1.0653 1.0662 0.0170 0.0175 0.0395 0.0303 0.0260 0.0644 0.0542 0.0924 0.1176 0.0789 0.1466 0.1268 0.3499 0.3319 0.5520 0.4881 0.3555 0.9823 0.4357 0.8824 0.7644 0.8436 1.9841 1.8373 1.1559 0.9641 1.3561 1.3005 1.0258 1.0419 1.2006 1.7078 1.2842 1.3060 1.2934 1.3252 1.6181 1.3536 1.3326 1.3412 1.3861 1.3292 1.3483 1.3570 1.3606 1.3634 1.3703 5.4568 5.5468 5.4291 5.6349 5.8760 5.7676 6.1054 6.1294 6.1556 6.1766 6.3983 7.6849 8.0292 3.4015 0.4274 5.2859 7.0721 1.0845 3.6058 2.1234 3.7662 6.9268 54.3949 0.9524 90.9522 3.0380 4.3545 16.9341 103.5900 110.8668 0.2106 22.8216 18.2653 7.4744 18.2076 60.7645 96.2827 25.5108 5.1674 27.5332 4.6576 41.0075 13.3593 16.5610 5.2537 6.6954 31.9349 13.9717 13.9193 0.2585 19.6880 21.2082 8.6920 18.3743 13.0728 3.0441 4.3665 18.0875 8.3567 12.4742 33.7446 75.5746 21.2408 45.1631 9.3499 16.4898 43.5478 10.4401 31.9897 18.1407 3.7306 26.6179 9.1232 35 8 8 6 6 6 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