Gaussian 09 GINC-KIMIK2035 CBGUSER 000278278 EM64L-G09RevD.01 25-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 264.00859999999983 0 1 AuxInfo=1/0/N:15,9,10,12,13,6,11,7,8,14,1,5,4,2,3/CRV:2.3,4.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:24BrOOOO1C3C3C3C3CC3C3CC3CHHHHHHHHH/rB:;;;;;s2;s3s7;s6s7;s6;s1s6;s8s11;s2s3;s4s5s10;s4;s9;s10;s10;s12;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26107.inp" -scrdir="/scratch/" chk=000278278.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 000278278 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 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R25 1 2 2 3 3 4 4 5 6 6 6 7 7 8 9 10 10 10 11 12 13 13 15 15 15 11 7 13 8 13 14 15 14 9 10 11 8 9 12 16 14 17 18 12 19 20 21 22 23 24 1.9078 1.3848 1.4682 1.3867 1.4666 1.3786 1.4526 1.2047 1.422 1.4998 1.3974 1.4302 1.3746 1.3752 1.0874 1.51 1.1197 1.1139 1.4147 1.0895 1.0983 1.098 1.0947 1.0947 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 14 9 9 10 2 2 8 3 3 7 6 6 7 6 6 6 14 14 17 1 1 6 8 8 11 2 2 2 3 3 20 4 4 5 4 4 4 22 22 23 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 13 13 15 10 11 11 8 9 9 7 12 12 7 16 16 14 17 18 17 18 18 6 12 12 11 19 19 3 20 21 20 21 21 5 10 10 22 23 24 23 24 24 106.0969 106.0092 116.7226 118.4341 120.3377 121.2245 109.8871 127.8976 122.2153 109.9653 128.0742 121.9605 116.654 121.4721 121.8701 111.7331 110.1264 111.7096 110.1213 108.0564 104.8575 119.6627 117.1174 123.2181 115.6137 122.2827 122.1033 108.034 107.8256 107.8012 107.927 107.8844 117.07 122.3923 107.7068 129.8542 110.1226 102.6831 108.8671 112.0884 110.7561 111.9985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 7 7 7 13 13 8 8 8 15 15 14 14 14 10 10 11 11 9 9 9 11 11 11 9 9 10 10 2 2 9 9 2 2 8 8 3 3 7 7 6 6 17 17 18 18 1 1 6 6 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 11 11 11 11 7 7 13 13 13 8 8 13 13 13 14 14 15 15 15 9 9 9 9 10 10 10 10 10 10 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 14 14 14 14 14 14 12 12 12 12 8 9 3 20 21 7 12 2 20 21 5 10 22 23 24 7 16 7 16 14 17 18 14 17 18 1 12 1 12 3 12 3 12 6 16 6 16 11 19 11 19 4 5 4 5 4 5 8 19 8 19 0.5213 -179.552 -0.8445 115.5612 -117.1874 -0.5373 179.4356 0.8494 -115.4903 117.1381 2.8015 -179.4581 -52.5233 -172.0584 69.0823 179.0318 -1.6626 -0.2769 179.0287 116.5558 -120.7266 -4.6324 -64.1418 58.5758 174.6699 -179.2965 0.207 1.4143 -179.0822 0.0102 -179.9647 -179.9215 0.1037 -179.7883 0.909 0.1303 -179.1724 179.8505 -0.3339 -0.1795 179.6361 131.7663 -50.7193 9.0458 -173.4398 -104.9499 72.5645 179.542 -0.274 0.0267 -179.7892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 144 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= 5778 NPrTT= 29488 LenC2= 5255 LenP2D= 17925. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 169 RedAO= T EigKep= 4.03D-04 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00137 0.00319 0.00938 0.01487 0.01819 0.01954 0.02009 0.02020 0.02040 0.02055 0.02136 0.02205 0.02254 0.04378 0.05152 0.06318 0.07503 0.10052 0.10180 0.10235 0.10634 0.11488 0.11741 0.13710 0.15522 0.15994 0.16014 0.16035 0.16102 0.17655 0.20985 0.22387 0.23713 0.23858 0.24653 0.24857 0.24925 0.24983 0.25444 0.26319 0.28070 0.31501 0.31630 0.32114 0.32436 0.33291 0.33759 0.33889 0.34275 0.34284 0.34532 0.34925 0.35091 0.35177 0.37294 0.39683 0.40433 0.41353 0.45168 0.45494 0.46573 0.47920 0.48471 0.50481 0.96214 RFO step: Lambda=-2.30907576D-08. 1 2 3 0.00226386 0.00000355 0.00000000 0.00000381 0.00000228 0.00000228 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 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 3.71735 2.67791 2.81125 2.67480 2.81511 2.64161 2.80432 2.35914 2.69815 2.86330 2.67928 2.66538 2.63260 2.63592 2.06582 2.89523 2.08514 2.09103 2.68292 2.06230 2.09036 2.07905 2.08452 2.07636 2.08393 1.83030 1.82827 2.01605 2.08022 2.06414 2.13875 1.92557 2.23117 2.12585 1.92953 2.22803 2.12512 2.06822 2.10041 2.11449 1.97771 1.95650 1.92127 1.87918 1.86407 1.85896 2.09454 2.03286 2.15573 2.02726 2.12709 2.12883 1.87465 1.90279 1.90346 1.90083 1.90163 1.97775 2.15240 1.90890 2.22147 1.92538 1.82853 1.92104 1.94148 1.90561 1.94097 0.15340 -3.02514 -0.24452 1.81257 -2.30292 -0.15366 3.02178 0.24450 -1.81387 2.30409 0.00151 3.11440 -1.04601 -3.13702 1.05797 -3.12212 0.00781 0.00648 3.13641 1.73684 -2.41495 -0.34917 -1.39119 0.74021 2.80599 -3.12908 0.00130 -0.00093 3.12944 0.00036 3.11044 -3.10690 0.00318 -3.10961 0.04374 -0.00879 -3.13862 3.10883 -0.03399 0.00452 -3.13831 2.81369 -0.35804 0.63976 -2.53197 -1.35104 1.76042 3.12400 -0.01636 -0.00674 3.13609 0.00000 0.00003 -0.00001 0.00003 -0.00001 -0.00004 0.00000 -0.00003 -0.00001 0.00003 0.00000 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 0.00005 -0.00007 0.00004 -0.00002 0.00011 -0.00004 0.00000 0.00004 0.00000 -0.00002 0.00007 -0.00003 -0.00002 0.00000 -0.00001 -0.00003 0.00001 0.00003 0.00000 0.00008 -0.00009 0.00002 0.00000 0.00001 -0.00031 -0.00032 -0.00008 -0.00003 0.00000 0.00003 -0.00010 0.00008 0.00000 -0.00009 0.00007 0.00000 -0.00001 -0.00004 0.00005 -0.00005 0.00006 -0.00006 0.00000 -0.00003 0.00009 0.00001 -0.00003 0.00002 -0.00001 0.00005 -0.00003 -0.00017 0.00002 0.00005 0.00000 0.00005 0.00004 -0.00002 0.00001 0.00001 0.00004 -0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00218 0.00168 -0.00345 -0.00354 -0.00344 -0.00212 -0.00169 0.00343 0.00351 0.00343 -0.00011 -0.00018 -0.00034 -0.00032 -0.00031 0.00013 0.00016 0.00001 0.00005 -0.00077 -0.00076 -0.00065 -0.00065 -0.00064 -0.00053 0.00024 0.00005 0.00012 -0.00007 -0.00003 -0.00044 0.00043 0.00003 0.00051 0.00047 -0.00005 -0.00008 -0.00045 -0.00044 0.00003 0.00004 -0.00133 -0.00140 -0.00137 -0.00144 -0.00146 -0.00153 -0.00026 -0.00027 -0.00007 -0.00008 -0.00001 0.00009 -0.00002 0.00008 -0.00001 -0.00008 0.00003 0.00000 -0.00002 0.00007 -0.00002 -0.00006 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00005 0.00003 0.00011 0.00002 -0.00001 -0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00002 -0.00009 -0.00003 -0.00008 0.00009 0.00007 0.00005 -0.00005 0.00004 0.00001 0.00000 -0.00002 0.00002 -0.00005 0.00005 -0.00003 0.00001 -0.00005 0.00006 -0.00003 0.00008 -0.00005 -0.00004 0.00003 0.00003 -0.00002 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00001 0.00010 -0.00007 -0.00006 0.00004 0.00000 -0.00005 -0.00008 -0.00010 -0.00072 -0.00070 -0.00073 0.00011 -0.00002 0.00009 -0.00004 -0.00091 -0.00088 -0.00089 -0.00089 -0.00086 -0.00086 0.00006 0.00004 0.00003 0.00002 0.00008 0.00007 0.00004 0.00003 -0.00017 -0.00004 -0.00013 0.00001 0.00008 0.00000 0.00010 0.00001 -0.00046 -0.00047 -0.00043 -0.00044 -0.00056 -0.00058 -0.00015 -0.00006 -0.00013 -0.00005 0.00004 0.00014 -0.00009 0.00012 -0.00003 0.00002 -0.00001 0.00000 0.00001 0.00007 -0.00004 0.00002 -0.00003 -0.00002 0.00000 -0.00002 -0.00005 0.00000 0.00001 0.00000 0.00008 -0.00010 -0.00001 0.00000 0.00000 -0.00028 -0.00030 0.00004 -0.00001 -0.00001 0.00001 -0.00013 0.00010 0.00001 -0.00010 0.00009 0.00000 -0.00001 -0.00002 0.00003 -0.00014 0.00003 -0.00014 0.00010 0.00004 0.00014 -0.00003 0.00000 0.00003 -0.00002 0.00003 -0.00001 -0.00023 0.00007 0.00003 0.00001 0.00001 0.00010 -0.00005 0.00008 -0.00004 0.00000 0.00002 0.00005 -0.00005 -0.00001 -0.00001 0.00213 0.00167 -0.00345 -0.00352 -0.00334 -0.00219 -0.00175 0.00347 0.00351 0.00338 -0.00020 -0.00028 -0.00106 -0.00102 -0.00105 0.00024 0.00014 0.00010 0.00000 -0.00168 -0.00164 -0.00154 -0.00153 -0.00150 -0.00139 0.00030 0.00010 0.00016 -0.00005 0.00004 -0.00037 0.00047 0.00006 0.00034 0.00043 -0.00017 -0.00008 -0.00036 -0.00044 0.00013 0.00005 -0.00179 -0.00188 -0.00180 -0.00188 -0.00202 -0.00211 -0.00041 -0.00033 -0.00021 -0.00013 3.71739 2.67805 2.81115 2.67492 2.81507 2.64164 2.80431 2.35914 2.69817 2.86336 2.67924 2.66539 2.63257 2.63591 2.06582 2.89522 2.08509 2.09102 2.68292 2.06230 2.09044 2.07895 2.08452 2.07636 2.08392 1.83003 1.82796 2.01609 2.08021 2.06413 2.13877 1.92544 2.23127 2.12586 1.92943 2.22813 2.12512 2.06821 2.10039 2.11452 1.97756 1.95652 1.92114 1.87927 1.86411 1.85910 2.09451 2.03286 2.15576 2.02724 2.12712 2.12882 1.87442 1.90286 1.90349 1.90084 1.90163 1.97785 2.15235 1.90898 2.22144 1.92538 1.82856 1.92109 1.94143 1.90559 1.94096 0.15553 -3.02347 -0.24798 1.80904 -2.30626 -0.15586 3.02003 0.24797 -1.81036 2.30746 0.00131 3.11413 -1.04707 -3.13804 1.05693 -3.12189 0.00795 0.00658 3.13642 1.73515 -2.41659 -0.35071 -1.39272 0.73872 2.80460 -3.12877 0.00139 -0.00078 3.12939 0.00041 3.11007 -3.10643 0.00324 -3.10927 0.04417 -0.00896 -3.13870 3.10847 -0.03443 0.00464 -3.13826 2.81189 -0.35992 0.63796 -2.53385 -1.35306 1.75831 3.12359 -0.01669 -0.00695 3.13595 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000010 0.008968 0.002264 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.194314e-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 R22 R23 R24 R25 1 2 2 3 3 4 4 5 6 6 6 7 7 8 9 10 10 10 11 12 13 13 15 15 15 11 7 13 8 13 14 15 14 9 10 11 8 9 12 16 14 17 18 12 19 20 21 22 23 24 1.9671 1.4171 1.4876 1.4154 1.4897 1.3979 1.484 1.2484 1.4278 1.5152 1.4178 1.4105 1.3931 1.3949 1.0932 1.5321 1.1034 1.1065 1.4197 1.0913 1.1062 1.1002 1.1031 1.0988 1.1028 -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 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 7 8 14 9 9 10 2 2 8 3 3 7 6 6 7 6 6 6 14 14 17 1 1 6 8 8 11 2 2 2 3 3 20 4 4 5 4 4 4 22 22 23 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 13 13 15 10 11 11 8 9 9 7 12 12 7 16 16 14 17 18 17 18 18 6 12 12 11 19 19 3 20 21 20 21 21 5 10 10 22 23 24 23 24 24 104.8687 104.7519 115.5112 119.1877 118.2665 122.5414 110.327 127.8366 121.8023 110.5539 127.657 121.7605 118.5005 120.3446 121.1515 113.3144 112.0989 110.0809 107.669 106.8035 106.5108 120.0083 116.4744 123.5144 116.1534 121.8736 121.973 107.4096 109.0221 109.0604 108.9094 108.9551 113.317 123.3234 109.3721 127.2811 110.316 104.7673 110.0675 111.2385 109.1831 111.2095 -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 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 13 13 7 7 7 13 13 8 8 8 15 15 14 14 14 10 10 11 11 9 9 9 11 11 11 9 9 10 10 2 2 9 9 2 2 8 8 3 3 7 7 6 6 17 17 18 18 1 1 6 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 11 11 11 7 7 13 13 13 8 8 13 13 13 14 14 15 15 15 9 9 9 9 10 10 10 10 10 10 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 14 14 14 14 14 14 12 12 12 8 9 3 20 21 7 12 2 20 21 5 10 22 23 24 7 16 7 16 14 17 18 14 17 18 1 12 1 12 3 12 3 12 6 16 6 16 11 19 11 19 4 5 4 5 4 5 8 19 8 8.7892 -173.3276 -14.0102 103.8524 -131.9477 -8.8043 173.1352 14.0088 -103.9269 132.0145 0.0864 178.4422 -59.9318 -179.7381 60.6175 -178.8846 0.4474 0.3713 179.7032 99.5134 -138.3664 -20.0059 -79.7092 42.411 160.7715 -179.2829 0.0744 -0.0535 179.3037 0.0209 178.2151 -178.012 0.1822 -178.1676 2.5061 -0.5034 -179.8297 178.123 -1.9477 0.2588 -179.8118 161.2123 -20.5144 36.6557 -145.071 -77.4089 100.8645 178.992 -0.9373 -0.3862 -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 0 0 264.00859999999983 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AuxInfo=1/0/N:15,9,10,12,13,6,11,7,8,14,1,5,4,2,3/CRV:2.3,4.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:24BrOOOO1C3C3C3C3CC3C3CC3CHHHHHHHHH/rB:;;;;;s2;s3s7;s6s7;s6;s1s6;s8s11;s2s3;s4s5s10;s4;s9;s10;s10;s12;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.129834 0.000000 5.416219 2.399670 0.000000 4.207125 7.191328 7.814398 0.000000 4.039745 5.711912 6.294608 2.330236 0.000000 2.944410 3.781443 4.218727 3.726398 2.945187 0.000000 4.730865 1.417089 2.322651 5.974967 4.597555 2.424380 0.000000 4.189727 2.320812 1.415443 6.420084 5.026229 2.818283 1.410456 0.000000 4.270825 2.524054 3.643151 4.725168 3.613296 1.427801 1.393111 2.449721 0.000000 3.244767 5.059871 5.731426 2.392106 2.494578 1.515191 3.808441 4.333358 2.538596 0.000000 1.967136 4.166973 3.749644 4.426103 3.582983 1.417813 2.764104 2.388953 2.442574 2.572378 0.000000 2.894018 3.643669 2.522210 5.793122 4.631081 2.499741 2.450758 1.394870 2.878832 3.893218 1.419738 0.000000 6.483503 1.487648 1.489691 8.202614 6.575457 4.670914 2.302857 2.301410 3.668889 6.100542 4.628054 3.668775 0.000000 3.614489 5.873640 6.498362 1.397881 1.248404 2.545707 4.661377 5.127139 3.471808 1.532091 3.335566 4.619034 6.847503 0.000000 5.173897 8.239700 8.834796 1.483984 2.738903 4.961356 7.070717 7.482756 5.886363 3.772391 5.553972 6.844566 9.199442 2.437857 0.000000 5.137538 2.834187 4.492284 4.743181 3.774981 2.193343 2.170587 3.443167 1.093187 2.745348 3.440364 3.971968 4.209904 3.596163 5.870201 0.000000 2.905580 5.840184 6.266551 2.460065 3.268877 2.184320 4.541590 4.865975 3.376825 1.103408 2.814496 4.198004 6.800253 2.142666 3.914891 3.669489 0.000000 4.308740 5.066108 6.154997 2.759415 3.050892 2.161367 4.010253 4.824675 2.629583 1.106524 3.452249 4.646919 6.292708 2.133515 4.113168 2.395940 1.770842 0.000000 2.993475 4.498152 2.842707 6.492334 5.382925 3.489125 3.447224 2.178139 3.970148 4.773457 2.201706 1.091323 4.219359 5.402851 7.470859 5.063286 4.929404 5.610862 0.000000 6.954592 2.123539 2.123875 8.501613 6.648965 5.190850 2.923617 2.921655 4.199812 6.581246 5.148681 4.197805 1.106172 7.112070 9.356587 4.678587 7.370644 6.803018 4.687101 0.000000 7.278059 2.119545 2.119984 9.096309 7.583164 5.487046 3.122161 3.120226 4.447260 6.899117 5.445308 4.446932 1.100185 7.771069 10.158937 4.901991 7.536091 7.012434 4.910484 1.843215 0.000000 5.917385 8.160390 8.977801 2.134407 2.720932 5.241246 7.117544 7.675650 5.935923 4.123532 5.994770 7.214101 9.177512 2.729475 1.103083 5.768808 4.506098 4.276446 7.922301 9.248768 10.148482 0.000000 5.773879 9.161246 9.764870 2.059301 3.803434 5.765035 7.974631 8.386789 6.740343 4.448864 6.347570 7.691134 10.157419 3.316574 1.098763 6.685092 4.377761 4.699447 8.287996 10.368314 11.086882 1.817192 0.000000 4.857741 8.371727 8.702312 2.131044 2.728037 5.100997 7.159844 7.389516 6.111291 4.139210 5.438710 6.642542 9.182082 2.730494 1.102766 6.261935 4.268080 4.707738 7.144111 9.274683 10.184743 1.797861 1.816616 0.000000 0.6973705 0.2767434 0.2115472 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= 165 165 165 165 165 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 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 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= 5778 NPrTT= 29488 LenC2= 5230 LenP2D= 17760. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 169 RedAO= T EigKep= 4.58D-04 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 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= 166 166 166 166 166 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -699.613625812936 -699.588344025629 0.025281787308 -699.765900526309 -0.177556500680 -699.762178076463 0.003722449846 -699.832994772935 -0.070816696472 -699.843837996740 -0.010843223805 -699.844322017914 -0.000484021173 -699.844501068810 -0.000179050897 -699.844507316549 -0.000006247739 -699.844507756637 -0.000000440088 -699.844507804940 -0.000000048303 -699.844507813130 -0.000000008190 -699.844507813705 -0.000000000575 -699.844507813790 -0.000000000085 -699.844507813795 -0.000000000005 -699.844507813810 -0.000000000015 -699.844507814 16 6.886222617688e+02 -3.506716412999e+03 1.180861779243e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=105746519. IVT= 106309 IEndB= 106309 NGot= 939524096 MDV= 836233993 LenX= 836233993 LenY= 836204991 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= 14365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 3.15002883e-01 -9.18172343e-02 -4.67080289e-01 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 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.011873275 0.017762471 0.003798193 0.007783092 -0.014644439 -0.005309362 0.009883863 0.011464797 0.007067560 -0.006181930 0.006040697 -0.016130850 0.013830814 -0.036785163 0.058234334 -0.000936567 -0.012989386 -0.007919210 0.000304459 0.018806571 0.008773788 -0.006687784 -0.018373394 -0.009833784 -0.004340320 0.001839075 0.000153055 -0.000650459 -0.000436288 -0.019474253 0.009785129 -0.000004538 0.002288270 -0.003974579 0.007390338 0.002748688 0.006660916 -0.002363296 0.000407902 -0.013202490 0.027720190 -0.052185891 -0.005232144 0.002114624 -0.002651587 -0.001179757 -0.002462354 -0.001548558 -0.000899542 -0.005094142 0.009757376 0.002875351 0.002633110 0.005303994 0.000292478 0.001085775 0.000475404 0.007519457 -0.001129424 -0.000103891 0.007140380 -0.002082949 0.001930912 -0.003365149 -0.003817568 0.004127334 -0.005921399 0.001120841 0.003635314 -0.001630545 0.002204453 0.006455263 0.058234334 0.013036916 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -699.858628769545 -699.858761239736 -0.000132470191 -699.858760700352 0.000000539384 -699.858761871229 -0.000001170877 -699.858762476604 -0.000000605375 -699.858762758538 -0.000000281934 -699.858762761483 -0.000000002945 -699.858762762309 -0.000000000826 -699.858762762351 -0.000000000042 -699.858762762372 -0.000000000021 -699.858762762 10 6.878615835824e+02 -3.470874869901e+03 1.163438419736e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=105746519. IVT= 106309 IEndB= 106309 NGot= 939524096 MDV= 836233993 LenX= 836233993 LenY= 836204991 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= 14365 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V -18.821573 -18.820645 -18.810524 -18.764295 -10.033535 -10.026457 -9.983636 -9.981082 -9.969710 -9.952158 -9.941166 -9.932112 -9.928780 -9.928744 -1.039403 -1.011299 -0.955775 -0.934189 -0.815160 -0.758212 -0.736499 -0.691357 -0.686376 -0.648264 -0.613873 -0.579402 -0.563556 -0.513134 -0.482987 -0.473483 -0.469812 -0.455229 -0.447652 -0.434291 -0.417033 -0.412151 -0.410636 -0.382475 -0.378212 -0.373824 -0.365770 -0.345040 -0.334814 -0.332488 -0.323823 -0.318360 -0.310911 -0.304207 -0.260952 -0.259300 -0.257446 -0.232578 -0.228653 -0.193485 -0.056678 -0.052695 -0.045402 -0.044361 0.018984 0.034259 0.038001 0.047616 0.051058 0.055658 0.069506 0.084605 0.097562 0.107042 0.115429 0.128835 0.138142 0.152955 0.162487 0.165538 0.169866 0.172819 0.179560 0.188301 0.197047 0.209025 0.224721 0.229621 0.237783 0.242133 0.245476 0.258730 0.272162 0.274677 0.295093 0.298190 0.306963 0.316880 0.325710 0.331622 0.346003 0.349877 0.366788 0.376148 0.380625 0.385151 0.403943 0.410791 0.420454 0.424204 0.428349 0.444325 0.451405 0.467344 0.482846 0.492133 0.504978 0.519180 0.532352 0.550273 0.573493 0.603840 0.608875 0.652673 0.682655 0.705706 0.729763 0.741004 0.746454 0.762972 0.792818 0.804745 0.826842 0.833851 0.838339 0.844248 0.853224 0.889612 0.925156 0.942376 0.966004 0.981513 0.998406 1.012781 1.039840 1.052997 1.072070 1.076637 1.103313 1.113519 1.144004 1.164484 1.171375 1.290202 1.356203 1.380910 1.655118 1.707745 1.726738 1.748621 7.894839 22.254867 22.412546 22.448529 22.494936 22.506583 22.555041 22.633445 22.652071 22.675518 22.769250 41.495670 41.516151 41.535096 41.541879 29.116380 29.116396 29.116127 29.116873 15.957772 15.959590 15.953808 15.953684 15.956914 15.958608 15.956004 15.954134 15.954071 15.954783 2.304962 2.493716 2.814897 2.826504 1.435470 0.999068 1.519746 1.580175 1.635732 1.662207 1.834333 1.541026 1.802091 1.874938 1.360907 1.253329 1.797303 1.418204 1.419589 1.377605 1.280286 1.912077 1.424145 1.534281 1.299797 1.600087 1.271939 1.503031 2.260143 1.641162 1.641112 2.200463 1.859509 1.579945 2.062315 1.093564 1.118571 2.151558 1.654987 1.864876 1.717663 1.507596 1.905636 1.900828 2.102613 1.184477 1.752101 0.703848 1.151988 1.208183 1.585425 1.918505 1.389179 1.155424 1.517523 1.535177 1.389414 1.508973 1.322774 1.288264 1.411039 1.550925 2.291324 1.390181 2.033615 1.509766 1.312205 1.145481 1.645592 1.420540 1.430370 1.525755 1.555191 1.754030 1.962966 1.253273 1.433197 1.552351 1.501438 2.015886 2.002363 1.471335 1.998852 2.164158 1.782924 2.224134 1.696407 2.231027 1.686414 1.541711 1.871743 1.821307 1.856334 1.629427 1.986279 1.595469 2.588900 1.587136 2.122498 2.702413 2.152600 3.525329 2.346418 2.307748 2.517175 2.187669 2.511943 2.489430 2.672948 2.378721 2.676052 2.501231 2.491303 2.765225 2.538291 2.713327 2.800772 2.742270 2.925907 2.940098 2.708087 2.852959 2.903786 2.769221 2.573433 2.891397 2.616707 2.691260 2.939300 2.789805 3.097666 2.663460 2.799585 2.758585 2.806420 2.893154 5.085714 5.346115 5.343561 5.532029 3.487546 57.404111 57.401698 57.392255 57.395675 57.398675 57.403707 57.401976 57.386023 57.397222 57.383828 105.849342 105.845138 105.838642 105.841218 6.878615835824D+02 PT2549.700S 2018-03-25T15:40:25.000+02:00 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 23 24 Br O O O O C C C C C C C C C C H H H H H H H H H 0.032252 -0.248673 -0.244575 -0.246852 -0.182655 0.714309 0.199594 0.173364 -0.552951 -0.704413 -0.432537 -0.296305 -0.216898 0.241291 -0.508115 0.269538 0.278568 0.248168 0.274406 0.243074 0.242089 0.241184 0.231631 0.244505 0.00000 -10.02646 -9.98364 -9.98108 -9.96971 -9.95216 -9.94117 -9.93211 -9.92878 -9.92874 -1.03940 -1.01130 -0.95578 -0.93419 -0.81516 -0.75821 -0.73650 -0.69136 -0.68638 -0.64826 -0.61387 -0.57940 -0.56356 -0.51313 -0.48299 -0.47348 -0.46981 -0.45523 -0.44765 -0.43429 -0.41703 -0.41215 -0.41064 -0.38247 -0.37821 -0.37382 -0.36577 -0.34504 -0.33481 -0.33249 -0.32382 -0.31836 -0.31091 -0.30421 -0.26095 -0.25930 -0.25745 -0.23258 -0.22865 -0.19348 -0.05668 -0.05270 -0.04540 -0.04436 0.01898 0.03426 0.03800 0.04762 0.05106 0.05566 0.06951 0.08461 0.09756 0.10704 0.11543 0.12883 0.13814 0.15296 0.16249 0.16554 0.16987 0.17282 0.17956 0.18830 0.19705 0.20902 0.22472 0.22962 0.23778 0.24213 0.24548 0.25873 0.27216 0.27468 0.29509 0.29819 0.30696 0.31688 0.32571 0.33162 0.34600 0.34988 0.36679 0.37615 0.38062 0.38515 0.40394 0.41079 0.42045 0.42420 0.42835 0.44432 0.45141 0.46734 0.48285 0.49213 0.50498 0.51918 0.53235 0.55027 0.57349 0.60384 0.60888 0.65267 0.68266 0.70571 0.72976 0.74100 0.74645 0.76297 0.79282 0.80475 0.82684 0.83385 0.83834 0.84425 0.85322 0.88961 0.92516 0.94238 0.96600 0.98151 0.99841 1.01278 1.03984 1.05300 1.07207 1.07664 1.10331 1.11352 1.14400 1.16448 1.17137 1.29020 1.35620 1.38091 1.65512 1.70775 1.72674 1.74862 7.89484 22.25487 22.41255 22.44853 22.49494 22.50658 22.55504 22.63344 22.65207 22.67552 22.76925 41.49567 41.51615 41.53510 41.54188 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82157 -18.82064 -18.81052 -18.76430 -10.03354 -10.02646 -9.98364 -9.98108 -9.96971 -9.95216 -9.94117 -9.93211 -9.92878 -9.92874 -1.03940 -1.01130 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0.07858 0.01174 0.16780 0.01069 0.08951 0.02836 -0.19056 -0.27967 -0.20359 -0.24328 0.05322 0.07222 0.04622 -0.06488 0.25715 -0.17103 0.05906 0.01449 0.60690 0.22607 0.27261 0.12551 -0.04597 -0.04693 0.01195 0.70430 -0.50235 -1.21453 -0.00379 0.00577 0.33216 -0.00993 -0.32222 0.16313 -0.43677 -1.63519 0.83818 0.15610 0.79936 0.67115 -0.67680 -0.03595 -0.13349 0.12599 0.00588 0.17606 -0.09845 0.51590 0.19719 -0.04216 0.05586 -0.02078 0.00004 0.01667 -0.00856 -0.14984 -0.10040 0.00792 -0.00266 -0.00713 -0.00485 0.00648 0.05841 -0.00102 -0.00420 -0.00224 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.21409 0.78892 1.19031 1.11632 1.35507 0.38656 0.32888 0.55030 0.02040 0.02052 0.02317 1.13242 0.85925 0.95461 0.91061 0.97537 1.16427 1.26452 0.19401 0.38678 0.42103 1.13242 0.85924 0.95504 0.91028 1.02596 1.05877 1.31863 0.26021 0.27261 0.46569 1.13242 0.85927 0.95374 0.89103 0.98515 1.25194 1.17349 0.16040 0.46901 0.38621 1.13254 0.85914 0.97796 0.85496 1.29135 1.01424 1.06900 0.43593 0.35620 0.22932 1.17436 0.81404 0.75168 0.36660 0.89228 0.88198 0.81485 -0.09820 -0.37110 0.10373 1.17437 0.81395 0.77178 0.30471 0.86645 0.83501 0.86634 -0.04386 0.02756 0.18365 1.17437 0.81395 0.77180 0.32392 0.76427 0.94787 0.85378 -0.01430 -0.00026 0.18066 1.17431 0.81407 0.74651 0.55632 0.88932 0.92691 0.82167 0.12713 0.20456 0.24892 1.17419 0.81410 0.72036 0.74517 0.86815 0.95106 0.88905 0.09827 0.28374 0.16332 1.17449 0.81391 0.73715 0.75713 0.84655 0.82454 0.85499 0.10620 0.02998 0.25747 1.17430 0.81410 0.74812 0.52983 0.88307 0.93437 0.82583 0.00539 0.15647 0.21760 1.17463 0.81398 0.77794 0.62110 0.85829 0.67617 0.95640 0.08686 0.05940 0.17828 1.17469 0.81400 0.80740 0.24345 0.81320 0.72853 0.87853 0.03656 0.16916 0.05821 1.17437 0.81435 0.75182 0.67297 0.81319 0.97023 0.84568 0.13771 0.19446 0.12859 0.51064 0.22744 0.50313 0.21303 0.50711 0.23250 0.50742 0.21817 0.51371 0.24863 0.51431 0.24137 0.50994 0.24917 0.51305 0.25259 0.50965 0.24359 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 O O C C C C C C C C C C H H H H H H H H H 0.005457 -0.262853 -0.258831 -0.262654 -0.220639 0.669779 0.200042 0.183933 -0.509734 -0.707422 -0.402409 -0.289074 -0.203054 0.276270 -0.503365 0.261914 0.283831 0.260393 0.274414 0.237662 0.244325 0.240895 0.234362 0.246759 0.00000 -2.37872259e-03 -5.18950534e-01 -2.91937059e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0060 -1.3190 -0.7420 1.5134 -72.7580 -96.8545 -98.2378 -1.0410 1.8765 2.0289 16.5254 -7.5711 -8.9543 -1.0410 1.8765 2.0289 13.0147 -60.8004 3.5234 8.3346 -56.1615 32.8698 18.7364 -23.2027 4.7031 -9.7529 -3320.0554 -1204.4777 -320.0530 11.0740 -83.1166 123.8732 3.7046 50.2312 -8.9266 -893.2533 -753.4017 -257.2366 -40.3230 28.5202 19.9984 0 -699.8587628 7.257E-9 1.572E-5 12.2862401,-5.6289187,-6.6573214,-0.7739592,1.3951286,1.5084247 C01 [X(C10H9Br1O4)] -0.0023787 -0.5189505 -0.2919371 @ -0.000002625 -0.000004099 0.000000886 0.000035527 0.000013702 -0.000000517 0.000024272 -0.000019427 -0.000018821 0.000033182 -0.000024817 0.000038123 -0.000007209 0.000005117 -0.000024597 0.000025790 0.000008159 0.000013835 -0.000029412 0.000034110 0.000007454 -0.000032960 -0.000014704 -0.000008434 -0.000012656 -0.000004020 0.000001466 -0.000060037 -0.000022098 -0.000010801 0.000019980 0.000005095 -0.000003990 -0.000013696 0.000005225 -0.000004957 0.000011948 -0.000013549 0.000016186 -0.000007243 0.000011974 -0.000011756 -0.000005994 0.000002661 0.000004893 0.000005644 0.000003437 0.000003120 0.000007327 0.000004221 0.000004182 0.000015919 0.000003864 0.000001974 0.000000922 -0.000003478 -0.000003631 -0.000001972 0.000004113 0.000000550 -0.000007453 0.000005364 -0.000003411 -0.000002658 0.000005914 -0.000004788 0.000001445 0.000000248 0.000004603 0.000001958 -0.000007011 -0.000001567 264.00859999999983 AuxInfo=1/0/N:15,9,10,12,13,6,11,7,8,14,1,5,4,2,3/CRV:2.3,4.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:24BrOOOO1C3C3C3C3CC3C3CC3CHHHHHHHHH/rB:;;;;;s2;s3s7;s6s7;s6;s1s6;s8s11;s2s3;s4s5s10;s4;s9;s10;s10;s12;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000278278 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H9BrO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.00859999999983 0 1 AuxInfo=1/0/N:15,9,10,12,13,6,11,7,8,14,1,5,4,2,3/CRV:2.3,4.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:24BrOOOO1C3C3C3C3CC3C3CC3CHHHHHHHHH/rB:;;;;;s2;s3s7;s6s7;s6;s1s6;s8s11;s2s3;s4s5s10;s4;s9;s10;s10;s12;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26905.inp" -scrdir="/scratch/" chk=000278278-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 000278278 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 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000103 0.000036 0.083580 0.032068 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.289815e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 919.7160668670 169 391 169 54 54 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 0 264.00859999999983 AuxInfo=1/0/N:15,9,10,12,13,6,11,7,8,14,1,5,4,2,3/CRV:2.3,4.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:24BrOOOO1C3C3C3C3CC3C3CC3CHHHHHHHHH/rB:;;;;;s2;s3s7;s6s7;s6;s1s6;s8s11;s2s3;s4s5s10;s4;s9;s10;s10;s12;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.129835 0.000000 5.416219 2.399671 0.000000 4.207125 7.191328 7.814398 0.000000 4.039745 5.711913 6.294608 2.330236 0.000000 2.944410 3.781443 4.218727 3.726398 2.945187 0.000000 4.730865 1.417089 2.322651 5.974966 4.597556 2.424381 0.000000 4.189728 2.320812 1.415443 6.420084 5.026230 2.818284 1.410456 0.000000 4.270826 2.524054 3.643151 4.725167 3.613296 1.427801 1.393112 2.449721 0.000000 3.244767 5.059871 5.731426 2.392106 2.494578 1.515191 3.808440 4.333358 2.538596 0.000000 1.967136 4.166974 3.749644 4.426103 3.582983 1.417813 2.764105 2.388954 2.442575 2.572378 0.000000 2.894018 3.643669 2.522211 5.793122 4.631081 2.499741 2.450757 1.394871 2.878833 3.893218 1.419738 0.000000 6.483504 1.487648 1.489692 8.202614 6.575457 4.670914 2.302857 2.301410 3.668890 6.100542 4.628054 3.668776 0.000000 3.614489 5.873641 6.498363 1.397881 1.248404 2.545707 4.661378 5.127139 3.471808 1.532091 3.335566 4.619034 6.847504 0.000000 5.173897 8.239700 8.834796 1.483984 2.738903 4.961355 7.070717 7.482757 5.886362 3.772391 5.553972 6.844566 9.199443 2.437856 0.000000 5.137537 2.834187 4.492284 4.743180 3.774981 2.193343 2.170587 3.443167 1.093186 2.745347 3.440364 3.971968 4.209904 3.596162 5.870200 0.000000 2.905580 5.840184 6.266551 2.460064 3.268877 2.184320 4.541590 4.865975 3.376824 1.103408 2.814496 4.198004 6.800253 2.142666 3.914890 3.669489 0.000000 4.308741 5.066108 6.154998 2.759415 3.050892 2.161367 4.010253 4.824675 2.629582 1.106525 3.452249 4.646919 6.292709 2.133515 4.113168 2.395939 1.770842 0.000000 2.993474 4.498152 2.842707 6.492333 5.382924 3.489124 3.447223 2.178140 3.970148 4.773456 2.201706 1.091323 4.219359 5.402851 7.470859 5.063286 4.929404 5.610862 0.000000 6.954592 2.123539 2.123875 8.501613 6.648966 5.190850 2.923616 2.921655 4.199812 6.581246 5.148682 4.197806 1.106172 7.112070 9.356587 4.678587 7.370643 6.803018 4.687102 0.000000 7.278059 2.119545 2.119984 9.096309 7.583165 5.487047 3.122161 3.120226 4.447261 6.899117 5.445308 4.446932 1.100185 7.771070 10.158937 4.901992 7.536091 7.012434 4.910485 1.843214 0.000000 5.917385 8.160390 8.977801 2.134407 2.720932 5.241245 7.117544 7.675650 5.935922 4.123532 5.994769 7.214101 9.177512 2.729474 1.103082 5.768807 4.506097 4.276446 7.922301 9.248768 10.148482 0.000000 5.773880 9.161246 9.764870 2.059302 3.803434 5.765035 7.974631 8.386789 6.740342 4.448864 6.347570 7.691134 10.157420 3.316574 1.098763 6.685091 4.377761 4.699447 8.287995 10.368314 11.086882 1.817192 0.000000 4.857741 8.371727 8.702311 2.131044 2.728036 5.100996 7.159844 7.389516 6.111290 4.139210 5.438709 6.642542 9.182083 2.730494 1.102767 6.261935 4.268079 4.707738 7.144110 9.274683 10.184743 1.797861 1.816617 0.000000 C10H9BrO4 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 0 264.00859999999983 AuxInfo=1/0/N:15,9,10,12,13,6,11,7,8,14,1,5,4,2,3/CRV:2.3,4.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:24BrOOOO1C3C3C3C3CC3C3CC3CHHHHHHHHH/rB:;;;;;s2;s3s7;s6s7;s6;s1s6;s8s11;s2s3;s4s5s10;s4;s9;s10;s10;s12;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.6973704 0.2767433 0.2115472 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= 5778 NPrTT= 29488 LenC2= 5230 LenP2D= 17760. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 169 RedAO= T EigKep= 4.58D-04 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 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= 166 166 166 166 166 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -699.635076615277 -699.560825912148 0.074250703129 -699.768943060642 -0.208117148494 -699.672368432464 0.096574628177 -699.836906502345 -0.164538069881 -699.857661620357 -0.020755118012 -699.858561667447 -0.000900047090 -699.858747951994 -0.000186284547 -699.858764781059 -0.000016829065 -699.858767488625 -0.000002707565 -699.858767587816 -0.000000099191 -699.858767605092 -0.000000017276 -699.858767607755 -0.000000002663 -699.858767607962 -0.000000000207 -699.858767607970 -0.000000000008 -699.858767607983 -0.000000000013 -699.858767608 16 6.878616059172e+02 -3.470874917770e+03 1.163438477377e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=105746795. IVT= 106585 IEndB= 106585 NGot= 939524096 MDV= 836233717 LenX= 836233717 LenY= 836204715 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= 14365 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= 939523683 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=105647592. 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= 14365 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= 8.28D-15 1.33D-09 XBig12= 3.42D+02 8.69D+00. AX will form 73 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.28D-15 1.33D-09 XBig12= 1.19D+02 1.84D+00. 72 vectors produced by pass 2 Test12= 8.28D-15 1.33D-09 XBig12= 7.04D-01 1.02D-01. 72 vectors produced by pass 3 Test12= 8.28D-15 1.33D-09 XBig12= 9.02D-04 3.16D-03. 61 vectors produced by pass 4 Test12= 8.28D-15 1.33D-09 XBig12= 9.20D-08 3.29D-05. 9 vectors produced by pass 5 Test12= 8.28D-15 1.33D-09 XBig12= 1.01D-11 2.38D-07. 3 vectors produced by pass 6 Test12= 8.28D-15 1.33D-09 XBig12= 1.42D-15 2.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 362 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.698 -18.061 127.775 11.397 9.175 82.411 328.609 -43.582 247.958 40.918 28.734 152.063 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1124.100S 2018-03-25T15:45:20.000+02:00 -18.82157 -18.82065 -18.81052 -18.76429 -10.03353 -10.02645 -9.98363 -9.98109 -9.96971 -9.95216 -9.94116 -9.93212 -9.92878 -9.92874 -1.03940 -1.01130 -0.95578 -0.93419 -0.81516 -0.75821 -0.73650 -0.69136 -0.68638 -0.64826 -0.61387 -0.57940 -0.56356 -0.51313 -0.48299 -0.47348 -0.46981 -0.45523 -0.44765 -0.43429 -0.41703 -0.41215 -0.41063 -0.38247 -0.37821 -0.37382 -0.36577 -0.34504 -0.33481 -0.33249 -0.32382 -0.31836 -0.31091 -0.30420 -0.26095 -0.25930 -0.25745 -0.23258 -0.22865 -0.19349 -0.05668 -0.05270 -0.04540 -0.04436 0.01898 0.03426 0.03799 0.04765 0.05108 0.05560 0.06949 0.08461 0.09757 0.10704 0.11543 0.12884 0.13815 0.15296 0.16249 0.16554 0.16987 0.17282 0.17957 0.18830 0.19704 0.20902 0.22475 0.22970 0.23780 0.24214 0.24548 0.25877 0.27217 0.27469 0.29511 0.29818 0.30696 0.31690 0.32573 0.33164 0.34602 0.34986 0.36677 0.37615 0.38069 0.38519 0.40393 0.41079 0.42047 0.42420 0.42837 0.44434 0.45143 0.46735 0.48288 0.49212 0.50499 0.51919 0.53239 0.55029 0.57349 0.60384 0.60884 0.65268 0.68266 0.70574 0.72977 0.74101 0.74646 0.76300 0.79286 0.80476 0.82685 0.83387 0.83836 0.84428 0.85326 0.88964 0.92516 0.94239 0.96602 0.98153 0.99842 1.01278 1.03985 1.05305 1.07208 1.07665 1.10333 1.11352 1.14399 1.16450 1.17138 1.29022 1.35622 1.38090 1.65512 1.70776 1.72675 1.74861 7.89479 22.25487 22.41255 22.44853 22.49494 22.50658 22.55504 22.63345 22.65207 22.67552 22.76925 41.49568 41.51615 41.53510 41.54188 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 O O C C C C C C C C C C H H H H H H H H H 0.005430 -0.262876 -0.258854 -0.262671 -0.220644 0.669791 0.199918 0.183925 -0.509702 -0.707422 -0.402326 -0.289014 -0.202977 0.276298 -0.503381 0.261892 0.283845 0.260378 0.274416 0.237631 0.244328 0.240894 0.234365 0.246758 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Br O O O O C C C C C C C C C C 0.005430 -0.262876 -0.258854 -0.262671 -0.220644 0.669791 0.199918 0.183925 -0.247811 -0.163199 -0.402326 -0.014599 0.278982 0.276298 0.218636 0.00000 6.42888257e-02 -5.19076526e-01 -2.84594713e-01 1.95697621e+02 -1.80609120e+01 1.27774591e+02 1.13973089e+01 9.17544312e+00 8.24105029e+01 -5.5661 -0.0010 -0.0008 -0.0007 3.6733 8.4932 20.9779 28.1643 55.9642 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 20.9553 28.1028 55.9600 83.3614 99.3471 108.0380 148.0303 174.2651 190.4401 226.3965 253.4271 265.9566 305.7543 331.5282 350.8168 428.7519 450.7899 544.1334 553.6355 604.0760 648.7132 677.5542 684.0379 713.2075 754.7247 793.9779 830.4273 840.1945 858.0653 885.1546 926.7550 930.3247 964.7750 980.3303 1069.1956 1071.5449 1113.1428 1120.6028 1128.7663 1148.6536 1161.8771 1180.6824 1238.5213 1256.9624 1314.1671 1359.1296 1380.9168 1415.4784 1421.4147 1445.8206 1452.9113 1463.8160 1465.2077 1483.8114 1606.4525 1625.1460 1655.2365 3004.5014 3004.9003 3007.8347 3072.3092 3107.1768 3116.8209 3150.4127 3171.7616 3194.3569 5.5436 7.0028 5.3251 3.2658 1.0981 4.7402 4.4168 7.4847 6.5197 5.8283 5.0010 6.9214 3.9500 4.6228 8.6300 3.3166 3.3370 5.8443 3.9543 8.2546 7.2123 9.2723 6.4667 4.3504 5.8002 5.8669 4.6881 4.4207 1.4883 1.8335 5.9612 2.1591 6.2693 3.9487 2.8207 1.7870 1.2743 3.2515 1.0680 1.4365 1.9958 1.2878 1.3485 4.2156 1.7734 1.3784 3.3134 6.3997 1.1838 1.1400 1.0500 1.0543 2.4253 1.3333 8.5927 9.2164 9.1272 1.0546 1.0371 1.0611 1.0972 1.1046 1.1107 1.1048 1.0932 1.0938 0.0014 0.0033 0.0098 0.0134 0.0064 0.0326 0.0570 0.1339 0.1393 0.1760 0.1892 0.2884 0.2176 0.2994 0.6258 0.3592 0.3995 1.0195 0.7141 1.7747 1.7883 2.5080 1.7827 1.3038 1.9466 2.1791 1.9048 1.8387 0.6456 0.8464 3.0166 1.1010 3.4381 2.2359 1.8999 1.2089 0.9303 2.4056 0.8017 1.1167 1.5874 1.0577 1.2188 3.9242 1.8045 1.5002 3.7227 7.5546 1.4092 1.4040 1.3059 1.3311 3.0677 1.7296 13.0652 14.3415 14.7335 5.6090 5.5176 5.6558 6.1018 6.2835 6.3571 6.4606 6.4795 6.5758 0.7042 1.2659 2.2416 8.2893 0.2683 4.8706 3.9490 1.9562 1.1315 4.5754 7.8853 3.6233 2.6623 13.9813 1.3936 8.9153 8.5871 9.7690 7.2682 5.7426 17.2322 1.3604 7.0515 3.7358 4.0507 17.5681 23.5572 14.7517 15.3931 34.7226 18.2783 5.6403 128.9580 44.0427 33.9373 20.5040 3.2471 374.8371 2.8617 9.3474 5.9850 17.7087 19.2367 172.2484 40.1134 2.5595 43.4777 10.9708 21.4498 28.4296 13.9797 20.6794 183.3016 40.6535 2.5075 4.4285 145.1961 123.8613 32.3765 7.4641 1.2808 24.2586 27.4520 16.6690 2.0090 0.8094 35 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.05 0.12 -0.02 -0.09 -0.06 0.02 -0.01 -0.07 0.00 0.00 -0.22 0.01 0.04 0.02 0.02 -0.04 0.07 0.00 -0.06 -0.02 0.01 -0.02 -0.02 0.00 -0.08 0.03 0.01 -0.06 0.10 0.01 0.00 0.06 -0.01 0.02 0.02 -0.01 -0.07 -0.09 0.03 0.00 -0.03 0.01 0.05 -0.38 0.01 -0.11 0.03 0.02 -0.09 0.15 0.12 -0.08 0.17 -0.09 0.05 0.02 -0.02 -0.09 -0.09 0.03 -0.06 -0.14 0.04 0.20 -0.35 0.00 0.04 -0.52 0.00 -0.06 -0.37 0.01 0.00 -0.05 0.05 0.04 0.01 -0.05 0.03 0.01 -0.05 0.00 -0.18 -0.14 -0.14 0.47 0.15 0.02 -0.03 0.03 0.03 -0.01 -0.02 0.03 -0.01 -0.02 0.03 -0.02 0.01 0.02 -0.04 0.03 0.01 -0.03 0.03 0.02 -0.02 0.01 0.05 0.02 -0.09 -0.05 0.12 0.03 -0.07 -0.06 -0.16 0.03 -0.02 0.00 0.07 -0.08 -0.06 0.01 -0.10 0.12 0.01 -0.02 0.01 0.11 0.02 -0.10 0.03 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