Gaussian 09 GINC-KIMIK2035 CBGUSER 000219553 EM64L-G09RevD.01 27-Nov-2017 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 368.0663999999998 0 1 AuxInfo=1/0/N:11,13,12,14,7,9,8,10,15,16,5,6,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24BrBrSSC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s5;s6;s5;s6;s7;s8;s9;s10;s1s11s13;s2s12s14;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10909.inp" -scrdir="/scratch/" chk=000219553.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 000219553 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 79 32 32 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 78.9183361 31.9720718 31.9720718 12.0000000 12.0000000 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 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 3 3 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 4 5 6 7 9 8 10 11 17 12 18 13 19 14 20 15 21 16 22 15 23 16 24 1.9117 1.9117 2.0514 1.753 1.753 1.3978 1.3976 1.3976 1.3978 1.3992 1.0925 1.3993 1.0924 1.3993 1.0924 1.3992 1.0925 1.3974 1.0911 1.3974 1.0911 1.3974 1.0911 1.3974 1.0911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 3 7 4 4 8 5 5 11 6 6 12 5 5 13 6 6 14 7 7 15 8 8 16 9 9 15 10 10 16 1 1 11 2 2 12 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 5 6 7 9 9 8 10 10 11 17 17 12 18 18 13 19 19 14 20 20 15 21 21 16 22 22 15 23 23 16 24 24 11 13 13 12 14 14 104.8687 104.8703 118.9891 119.5678 121.3861 119.5692 118.9878 121.386 119.4089 120.7905 119.8004 119.4006 120.7856 119.8139 119.4003 120.7866 119.8131 119.4088 120.7911 119.7999 118.9801 120.0915 120.9284 118.9896 120.0841 120.9263 118.9897 120.0837 120.9266 118.9801 120.0911 120.9288 119.076 119.0894 121.8346 119.0889 119.0764 121.8346 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 5 4 4 3 3 3 3 9 9 3 3 7 7 4 4 10 10 4 4 8 8 5 5 17 17 6 6 18 18 5 5 19 19 6 6 20 20 7 7 21 21 8 8 22 22 9 9 23 23 10 10 24 24 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 4 5 5 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 6 7 9 8 10 11 17 11 17 13 19 13 19 12 18 12 18 14 20 14 20 15 21 15 21 16 22 16 22 15 23 15 23 16 24 16 24 1 13 1 13 2 14 2 14 1 11 1 11 2 12 2 12 -80.4438 95.3811 -87.3246 -87.3265 95.3806 177.0567 -2.7819 -0.1865 179.9749 -177.0548 2.9774 0.1727 -179.7951 -177.0524 2.9806 0.1738 -179.7933 177.0537 -2.7852 -0.1882 179.9729 0.132 -179.8072 179.9722 0.0329 -0.1045 179.9218 179.8629 -0.1108 -0.1048 179.9217 179.8633 -0.1103 0.1329 -179.8066 179.9734 0.0339 179.8707 -0.0696 -0.1906 179.8692 -179.8858 0.0548 0.0876 -179.9717 -179.8844 0.0559 0.0889 -179.9708 179.8715 -0.0691 -0.1895 179.8698 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 144 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= 7021 NPrTT= 33739 LenC2= 6422 LenP2D= 20379. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 194 RedAO= T EigKep= 8.19D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00754 0.00976 0.01767 0.01922 0.01988 0.02084 0.02106 0.02107 0.02108 0.02110 0.02110 0.02111 0.02112 0.02114 0.02115 0.02117 0.02120 0.02122 0.02123 0.02143 0.02197 0.08012 0.15747 0.15997 0.16000 0.16000 0.16000 0.16000 0.16012 0.16027 0.16688 0.17692 0.18566 0.22004 0.22025 0.22788 0.22989 0.23997 0.24499 0.24980 0.25000 0.25006 0.25054 0.25229 0.26261 0.30197 0.34480 0.34529 0.34537 0.34539 0.34681 0.34684 0.34687 0.34752 0.41696 0.41759 0.41952 0.42170 0.45115 0.45750 0.45956 0.45979 0.46025 0.46045 0.46086 0.49015 RFO step: Lambda=-1.04855658D-07. 1 2 3 0.00245197 0.00000286 0.00000000 0.00000150 0.00000004 0.00000004 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 3.70567 3.70579 4.42400 3.45715 3.45863 2.67890 2.67842 2.67837 2.67887 2.67074 2.06824 2.66796 2.06788 2.66803 2.06788 2.67115 2.06806 2.66659 2.06644 2.66946 2.06652 2.66928 2.06651 2.66634 2.06652 1.76875 1.76869 2.08833 2.10063 2.09352 2.10138 2.08790 2.09325 2.09910 2.08936 2.09471 2.09921 2.08944 2.09453 2.09904 2.08941 2.09473 2.09924 2.08936 2.09457 2.07457 2.10149 2.10713 2.07544 2.10235 2.10540 2.07533 2.10222 2.10563 2.07458 2.10137 2.10724 2.07960 2.07878 2.12480 2.07871 2.07984 2.12463 -1.40285 1.65662 -1.52522 -1.50365 1.67654 3.09926 -0.03734 -0.00225 -3.13885 -3.10057 0.03991 0.00066 3.14114 -3.10279 0.03769 0.00008 3.14056 3.09998 -0.03684 -0.00319 -3.14001 0.00320 -3.13617 3.13978 0.00041 0.00139 3.13896 -3.13909 -0.00152 -0.00006 3.13814 -3.14054 -0.00234 0.00474 -3.13573 3.14154 0.00108 3.14121 -0.00263 -0.00261 3.13673 3.13908 0.00023 0.00152 -3.13733 3.14041 0.00106 0.00221 -3.13713 3.14105 -0.00329 -0.00168 3.13717 0.00002 0.00003 0.00008 0.00004 0.00004 0.00004 0.00005 0.00004 0.00004 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00003 0.00000 0.00003 0.00000 0.00007 0.00008 0.00001 0.00003 -0.00004 -0.00002 0.00005 -0.00004 0.00002 -0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 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 0.00000 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 0.00012 0.00012 0.00079 -0.00010 -0.00011 0.00014 0.00020 0.00020 0.00013 -0.00008 0.00006 -0.00003 0.00005 -0.00004 0.00005 -0.00011 0.00008 0.00007 0.00000 0.00003 0.00000 0.00003 0.00000 0.00008 0.00000 0.00020 0.00025 0.00024 0.00007 -0.00032 -0.00001 0.00029 -0.00029 0.00018 -0.00014 -0.00004 0.00019 -0.00016 -0.00003 0.00021 -0.00017 -0.00004 0.00016 -0.00012 -0.00004 0.00000 -0.00001 0.00001 -0.00006 0.00002 0.00004 -0.00005 0.00002 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00003 0.00002 -0.00001 -0.00002 -0.00028 0.00062 0.00059 -0.00157 -0.00135 0.00001 0.00016 0.00002 0.00018 -0.00001 0.00009 -0.00002 0.00008 0.00013 0.00018 -0.00008 -0.00003 0.00004 0.00010 0.00026 0.00032 0.00001 -0.00005 -0.00015 -0.00020 -0.00013 -0.00008 -0.00018 -0.00013 -0.00001 -0.00002 -0.00011 -0.00012 -0.00022 -0.00014 -0.00028 -0.00020 -0.00002 -0.00004 0.00004 0.00002 0.00000 0.00017 -0.00005 0.00012 0.00002 0.00004 0.00003 0.00005 0.00018 0.00001 0.00009 -0.00008 0.00002 0.00003 0.00029 0.00004 0.00003 -0.00001 -0.00001 -0.00003 0.00002 0.00003 0.00000 0.00004 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00000 0.00002 0.00000 0.00013 0.00016 -0.00013 0.00010 0.00004 -0.00010 0.00010 0.00002 0.00000 -0.00002 0.00002 -0.00002 -0.00003 0.00004 -0.00004 0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00001 -0.00003 0.00002 0.00002 -0.00003 0.00001 -0.00001 0.00005 -0.00004 -0.00002 0.00002 0.00000 0.00003 -0.00003 0.00000 0.00024 -0.00022 -0.00001 -0.00143 -0.00202 -0.00009 -0.00029 -0.00030 -0.00049 0.00005 -0.00019 0.00026 0.00001 -0.00008 -0.00017 0.00051 0.00041 0.00005 0.00029 -0.00053 -0.00028 0.00013 0.00003 0.00033 0.00023 -0.00014 -0.00012 -0.00005 -0.00002 -0.00006 -0.00011 0.00019 0.00014 0.00018 0.00010 -0.00006 -0.00015 -0.00011 0.00007 0.00000 0.00018 0.00028 -0.00021 0.00026 -0.00023 0.00007 -0.00011 0.00013 -0.00005 -0.00030 0.00019 -0.00022 0.00027 0.00014 0.00014 0.00108 -0.00007 -0.00008 0.00013 0.00019 0.00017 0.00015 -0.00006 0.00006 0.00001 0.00005 -0.00004 0.00005 -0.00010 0.00005 0.00006 0.00000 0.00002 0.00000 0.00007 0.00000 0.00010 0.00000 0.00033 0.00040 0.00011 0.00017 -0.00028 -0.00011 0.00039 -0.00027 0.00018 -0.00016 -0.00002 0.00017 -0.00019 0.00002 0.00017 -0.00016 -0.00001 0.00016 -0.00013 -0.00003 -0.00001 0.00002 0.00000 -0.00004 -0.00001 0.00006 -0.00002 -0.00001 0.00004 0.00000 0.00003 -0.00003 -0.00001 0.00004 -0.00003 0.00006 -0.00003 -0.00002 -0.00004 0.00040 0.00058 -0.00300 -0.00336 -0.00008 -0.00013 -0.00028 -0.00032 0.00005 -0.00010 0.00024 0.00009 0.00006 0.00000 0.00043 0.00038 0.00009 0.00040 -0.00027 0.00003 0.00014 -0.00002 0.00018 0.00002 -0.00028 -0.00021 -0.00023 -0.00015 -0.00007 -0.00013 0.00008 0.00002 -0.00004 -0.00004 -0.00035 -0.00034 -0.00013 0.00003 0.00003 0.00019 0.00028 -0.00004 0.00021 -0.00011 0.00009 -0.00007 0.00016 0.00000 -0.00012 0.00020 -0.00012 0.00020 3.70580 3.70593 4.42509 3.45708 3.45855 2.67903 2.67861 2.67854 2.67902 2.67068 2.06830 2.66797 2.06793 2.66799 2.06793 2.67105 2.06812 2.66666 2.06644 2.66948 2.06651 2.66935 2.06651 2.66644 2.06652 1.76909 1.76909 2.08844 2.10081 2.09324 2.10128 2.08829 2.09298 2.09928 2.08920 2.09469 2.09939 2.08925 2.09454 2.09921 2.08925 2.09472 2.09940 2.08923 2.09454 2.07455 2.10151 2.10712 2.07539 2.10233 2.10545 2.07531 2.10221 2.10566 2.07458 2.10140 2.10720 2.07959 2.07882 2.12477 2.07877 2.07980 2.12461 -1.40289 1.65701 -1.52464 -1.50665 1.67318 3.09917 -0.03747 -0.00253 -3.13917 -3.10052 0.03981 0.00090 3.14123 -3.10274 0.03770 0.00051 3.14094 3.10007 -0.03644 -0.00346 -3.13998 0.00334 -3.13619 3.13997 0.00044 0.00111 3.13876 -3.13932 -0.00167 -0.00012 3.13801 -3.14045 -0.00232 0.00470 -3.13577 3.14120 0.00073 3.14109 -0.00260 -0.00257 3.13693 3.13937 0.00020 0.00172 -3.13744 3.14049 0.00099 0.00237 -3.13713 3.14093 -0.00309 -0.00180 3.13737 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000019 0.009119 0.002453 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.911916e-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 3 3 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 4 5 6 7 9 8 10 11 17 12 18 13 19 14 20 15 21 16 22 15 23 16 24 1.961 1.961 2.3411 1.8294 1.8302 1.4176 1.4174 1.4173 1.4176 1.4133 1.0945 1.4118 1.0943 1.4119 1.0943 1.4135 1.0944 1.4111 1.0935 1.4126 1.0936 1.4125 1.0935 1.411 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 3 3 3 7 4 4 8 5 5 11 6 6 12 5 5 13 6 6 14 7 7 15 8 8 16 9 9 15 10 10 16 1 1 11 2 2 12 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 5 6 7 9 9 8 10 10 11 17 17 12 18 18 13 19 19 14 20 20 15 21 21 16 22 22 15 23 23 16 24 24 11 13 13 12 14 14 101.3421 101.3385 119.6525 120.3575 119.9499 120.4004 119.6281 119.9346 120.2696 119.7116 120.0182 120.2761 119.7163 120.0076 120.2662 119.7144 120.0194 120.2778 119.7115 120.0102 118.864 120.4065 120.7294 118.9138 120.4556 120.6303 118.9079 120.4483 120.6436 118.8647 120.3994 120.7359 119.1524 119.1052 121.7423 119.1013 119.166 121.7325 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 5 4 4 3 3 3 3 9 9 3 3 7 7 4 4 10 10 4 4 8 8 5 5 17 17 6 6 18 18 5 5 19 19 6 6 20 20 7 7 21 21 8 8 22 22 9 9 23 23 10 10 24 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 4 5 5 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 6 7 9 8 10 11 17 11 17 13 19 13 19 12 18 12 18 14 20 14 20 15 21 15 21 16 22 16 22 15 23 15 23 16 24 16 24 1 13 1 13 2 14 2 14 1 11 1 11 2 12 2 -80.3774 94.9172 -87.3888 -86.1529 96.0588 177.5744 -2.1395 -0.1292 -179.8431 -177.6495 2.2869 0.0377 179.9741 -177.777 2.1595 0.0045 179.941 177.6158 -2.1106 -0.1829 -179.9093 0.1833 -179.6894 179.8963 0.0237 0.0795 179.8493 -179.8568 -0.087 -0.0032 179.8023 -179.9394 -0.1338 0.2715 -179.6639 179.9971 0.0617 179.9783 -0.1507 -0.1495 179.7215 179.8563 0.0134 0.0869 -179.756 179.932 0.061 0.1268 -179.7442 179.9688 -0.1884 -0.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 368.0663999999998 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.21344 0.78973 1.18840 1.14049 1.34129 0.38021 0.33235 0.52463 0.01678 0.01569 0.02016 1.21343 0.78972 1.16924 1.14338 1.35755 0.36356 0.33739 0.53628 0.01606 0.01529 0.02128 0.74109 1.22727 0.97858 1.00689 1.07360 0.95686 1.79664 1.80266 1.79730 0.21058 0.21006 0.21078 0.68446 0.75706 0.68630 0.49951 0.63698 0.64631 0.74109 1.22727 0.97858 1.00690 1.07360 0.95682 1.79592 1.80211 1.79857 0.21068 0.21029 0.21046 0.67561 0.74796 0.70429 0.47413 0.64266 0.66598 1.17433 0.81400 0.74582 0.57677 0.87788 0.89823 0.85250 0.09842 0.00919 0.19368 1.17433 0.81400 0.74584 0.57674 0.87640 0.88996 0.86227 0.09057 0.02275 0.18778 1.17441 0.81399 0.76047 0.50704 0.89684 0.90354 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5.9775 -0.0112 4.1138 14.9634 -1.3916 0.4157 55.2237 -2.8931 -2.1975 6.6072 -0.9853 18.3861 -7912.4767 -2441.0127 -479.2482 69.7845 60.1105 53.9140 67.1494 -123.1645 68.9508 -1669.7822 -1394.0949 -487.7003 16.1154 -21.4762 15.1855 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368.0663999999998 AuxInfo=1/0/N:11,13,12,14,7,9,8,10,15,16,5,6,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24BrBrSSC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s5;s6;s5;s6;s7;s8;s9;s10;s1s11s13;s2s12s14;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.813602 0.000000 6.598604 7.475404 0.000000 7.475775 6.599838 2.341082 0.000000 4.770032 7.618891 1.829443 3.242241 0.000000 7.619497 4.770435 3.242714 1.830228 3.837901 0.000000 4.242408 6.887156 2.814716 4.027218 1.417611 3.983247 0.000000 8.777664 4.242008 3.928498 2.825587 4.855273 1.417333 4.893022 0.000000 4.241908 8.790555 2.824307 3.942816 1.417358 4.870369 2.454535 6.029123 0.000000 6.904227 4.242722 4.041323 2.815069 4.000839 1.417596 3.796629 2.454311 4.924990 0.000000 2.921037 7.481927 4.136078 5.190947 2.454960 5.095731 1.413295 6.085724 2.837625 4.588549 0.000000 9.257147 2.921586 5.111301 4.142452 5.803191 2.453526 5.528981 1.411825 7.035161 2.836541 6.573971 0.000000 2.921504 9.270259 4.141238 5.123273 2.453457 5.816830 2.836707 7.034144 1.411863 5.560721 2.466510 7.887071 0.000000 7.497885 2.921184 5.202057 4.136862 5.109690 2.455236 4.586045 2.837556 6.113777 1.413512 5.215056 2.466362 6.602981 0.000000 1.960954 8.662912 4.637806 5.632051 2.809079 5.892897 2.431880 7.038748 2.432418 5.397335 1.411101 7.667194 1.412521 6.189931 0.000000 8.662631 1.961020 5.631664 4.638976 5.892092 2.809418 5.378632 2.432543 7.052190 2.431961 6.173279 1.412617 7.680390 1.410969 7.275788 0.000000 5.098799 6.075454 2.935972 4.075643 2.178404 3.635281 1.094463 4.285167 3.444274 3.514408 2.177821 4.759515 3.931146 4.079933 3.427492 4.652431 0.000000 9.451172 5.097733 3.900907 2.953884 5.182425 2.178049 5.416688 1.094275 6.339979 3.444004 6.715820 2.176227 7.482182 3.931812 7.624033 3.427972 4.828763 0.000000 5.097817 9.471922 2.952379 3.925727 2.178052 5.206500 3.444159 6.349672 1.094275 5.455044 3.931881 7.492649 2.176388 6.750251 3.427937 7.645684 4.345013 6.521077 0.000000 6.108897 5.098981 4.099999 2.935871 3.669263 2.178314 3.532320 3.444018 4.334174 1.094371 4.100502 3.930891 4.809604 2.177853 4.689572 3.427403 3.560618 4.344874 4.881483 0.000000 3.025426 7.222812 4.995468 5.974188 3.447799 5.585308 2.181188 6.455859 3.931123 4.917360 1.093513 6.722039 3.456170 5.257554 2.182643 6.165433 2.514293 7.167602 5.025383 4.516940 0.000000 10.230786 3.023869 5.852892 5.005682 6.695740 3.446826 6.412999 2.180420 7.973267 3.930077 7.488733 1.093555 8.866099 3.455179 8.633924 2.182994 5.563154 2.513382 8.406662 5.024434 7.588965 0.000000 3.024069 10.251763 5.004307 5.871225 3.446736 6.716267 3.930237 7.979661 2.180372 6.451107 3.455397 8.873805 1.093549 7.524784 2.183044 8.654765 5.024682 8.403310 2.513493 5.618472 4.357017 9.869332 0.000000 7.251515 3.025807 5.991050 4.995978 5.607815 3.448015 4.926217 3.931095 6.492294 2.181342 5.269870 3.456157 6.761528 1.093554 6.194206 2.182626 4.508963 5.025354 7.208817 2.514235 5.157111 4.356938 7.635446 0.000000 0.3359465 0.0967209 0.0782535 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= 192 192 192 192 192 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 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= 7021 NPrTT= 33739 LenC2= 6386 LenP2D= 20166. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 194 RedAO= T EigKep= 9.38D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 190 190 190 190 190 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -1283.88691028389 -1283.91383155713 -0.026921273243 -1284.10587108679 -0.192039529653 -1284.11279545832 -0.006924371529 -1284.12214858006 -0.009353121742 -1284.12284068219 -0.000692102131 -1284.12289974758 -0.000059065393 -1284.12291240377 -0.000012656182 -1284.12291319621 -0.000000792447 -1284.12291338295 -0.000000186733 -1284.12291338683 -0.000000003889 -1284.12291338731 -0.000000000475 -1284.12291338729 0.000000000017 -1284.12291338729 0.000000000002 -1284.12291339 14 1.262872698530e+03 -5.300922669286e+03 1.610726465443e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739244. IVT= 133834 IEndB= 133834 NGot= 939524096 MDV= 760492193 LenX= 760492193 LenY= 760454116 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -4.17592713e-03 -1.92759985e-01 1.29445055e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 16 16 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.012070751 -0.013600070 0.003985302 -0.012711914 -0.013460631 -0.002213291 0.024675223 0.026585494 -0.073522386 -0.023193845 0.037195011 0.069230926 0.007151014 -0.008575348 0.004665823 -0.007459888 -0.008819578 -0.003510603 -0.003154497 -0.008071191 -0.004329143 -0.007422857 0.002719726 -0.005859301 0.007665978 0.003143336 0.005515385 0.002787086 -0.007575669 0.005400499 -0.003680771 -0.010013422 -0.004550404 -0.007753014 0.004936635 -0.007527000 0.007945370 0.005508127 0.006807138 0.003174577 -0.009475421 0.005801615 -0.000308212 -0.000560415 -0.000211079 0.000273423 -0.000523780 0.000345361 -0.001129499 0.001188334 -0.000809871 0.000900693 0.001496623 0.000258214 -0.000824925 0.001480315 -0.000460422 0.001092916 0.001265266 0.000646372 0.000412373 -0.001950114 -0.000241515 -0.001818120 -0.000519913 -0.000763992 0.001819519 -0.000488065 0.000828748 -0.000511380 -0.001885250 0.000513627 0.073522386 0.014617910 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1284.15255812681 -1284.15258691889 -0.000028792074 -1284.15258673173 0.000000187160 -1284.15258707339 -0.000000341660 -1284.15258709655 -0.000000023163 -1284.15258710382 -0.000000007267 -1284.15258710385 -0.000000000038 -1284.15258710387 -0.000000000016 -1284.15258710385 0.000000000022 -1284.15258710 9 1.261701664662e+03 -5.234303214196e+03 1.578219635387e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739244. IVT= 133834 IEndB= 133834 NGot= 939524096 MDV= 760492193 LenX= 760492193 LenY= 760454116 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= 18915 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 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 V V V V V V V V V V V V V V V V -88.111681 -88.111680 -9.983274 -9.983266 -9.958240 -9.958175 -9.939650 -9.939611 -9.939607 -9.939581 -9.938832 -9.938779 -9.938495 -9.938483 -7.710797 -7.710781 -5.734972 -5.734952 -5.730396 -5.730386 -5.718645 -5.718630 -0.820850 -0.819473 -0.773130 -0.768233 -0.727745 -0.708915 -0.708480 -0.705422 -0.655393 -0.616491 -0.580389 -0.579687 -0.551522 -0.542273 -0.476581 -0.464167 -0.440593 -0.440510 -0.430262 -0.427649 -0.406232 -0.406036 -0.392078 -0.371532 -0.370459 -0.364834 -0.340489 -0.338212 -0.338152 -0.320484 -0.319934 -0.297221 -0.279370 -0.267486 -0.267439 -0.258936 -0.255373 -0.242255 -0.229447 -0.225143 -0.213866 -0.130316 -0.070235 -0.065507 -0.064820 -0.059479 -0.058929 -0.050351 0.011406 0.012159 0.033095 0.037956 0.042711 0.044548 0.048394 0.053274 0.071597 0.076301 0.101653 0.103138 0.124650 0.129765 0.137843 0.142480 0.156273 0.159818 0.173229 0.187815 0.189674 0.194276 0.198601 0.216128 0.254524 0.274750 0.275237 0.282668 0.285948 0.298442 0.312594 0.312866 0.326588 0.327507 0.331487 0.332339 0.337032 0.345681 0.351821 0.357906 0.358087 0.365977 0.367009 0.373997 0.378777 0.384661 0.390819 0.390986 0.396250 0.398156 0.403187 0.419017 0.427958 0.436108 0.450215 0.452203 0.453264 0.456828 0.468619 0.478225 0.486092 0.504750 0.509234 0.544609 0.578248 0.578490 0.582958 0.599199 0.599514 0.608801 0.621597 0.650038 0.662563 0.666065 0.685272 0.689765 0.734007 0.744281 0.756162 0.788470 0.821707 0.882918 0.905911 0.907291 0.922501 0.925237 0.931687 0.938966 0.965031 0.992451 1.011557 1.038540 1.135876 1.149071 1.164566 1.195270 1.305204 1.308229 1.427194 1.439371 5.110251 5.123743 5.127623 5.151634 5.164167 5.178888 7.229667 7.245761 7.521386 7.542415 22.251901 22.261373 22.480879 22.484748 22.533196 22.542248 22.598099 22.603141 22.648022 22.650374 22.743037 22.745505 191.599878 191.647901 121.096304 121.096380 15.957607 15.957626 15.956208 15.956207 15.954242 15.953926 15.955726 15.956087 15.955063 15.955062 15.955170 15.955226 18.395272 18.395290 17.455170 17.455512 17.461408 17.461453 17.476965 17.476991 1.406216 1.387469 1.118610 0.981200 1.585384 1.619756 1.623820 1.549476 1.890583 2.150478 1.466426 1.472040 1.510809 1.565176 1.156330 1.300764 1.354903 1.358626 1.336400 1.335977 1.179393 1.178387 1.394832 1.052922 1.357661 0.993653 1.372476 1.342068 1.343093 1.651263 1.443009 0.981734 1.138415 0.760235 0.759277 1.129138 1.157909 1.080100 1.312806 1.902243 1.910882 2.183212 1.374242 1.490019 1.414107 1.427351 1.443194 1.772308 2.098211 2.251996 0.316316 0.297632 0.359058 0.370202 0.417964 0.348669 1.550268 1.630081 1.261993 1.161203 1.158822 1.240318 1.223657 1.348855 1.241500 1.303295 1.144723 1.068298 1.078616 1.218863 1.023909 1.425813 1.333227 1.370776 1.323085 1.315079 1.139980 1.303501 1.321126 1.322118 1.241610 1.356238 1.782179 1.552686 1.534812 1.448362 1.410414 1.503371 1.518076 1.772219 1.486733 1.582802 1.873844 1.870664 2.055380 1.682336 2.776290 2.021473 1.957427 1.811231 1.662684 2.081072 1.671266 1.104614 1.511473 2.394188 1.953906 1.658457 2.096950 1.777105 1.779859 2.146662 2.948317 2.491577 3.431456 2.604267 2.519009 2.792331 2.262384 2.562263 2.038118 2.157092 2.441718 2.130320 2.041553 2.577270 2.543742 2.373597 2.280044 3.160743 2.920854 2.897194 3.067720 3.086038 3.114007 2.941768 2.957788 3.144637 3.075523 3.126161 2.499181 2.523761 2.638038 2.679971 2.682375 2.694729 2.919445 2.910471 13.833680 13.886449 13.887246 13.830028 13.830891 13.886356 14.030110 18.364110 14.703390 19.014362 57.401509 57.402236 57.402561 57.401491 57.407325 57.407736 57.391031 57.391410 57.394791 57.394511 57.380870 57.381827 495.163596 495.216087 1.261701664662D+03 PT1559.700S 2017-11-27T22:49:09.000+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 23 24 Br Br S S C C C C C C C C C C C C H H H H H H H H 0.036835 0.036810 0.077080 0.077099 -0.240820 -0.240630 -0.189772 -0.191066 -0.191026 -0.189906 -0.170196 -0.163293 -0.163307 -0.170212 -0.218315 -0.218329 0.273913 0.267232 0.267234 0.273903 0.260000 0.258377 0.258391 0.260000 0.00000 -9.95817 -9.93965 -9.93961 -9.93961 -9.93958 -9.93883 -9.93878 -9.93850 -9.93848 -7.71080 -7.71078 -5.73497 -5.73495 -5.73040 -5.73039 -5.71865 -5.71863 -0.82085 -0.81947 -0.77313 -0.76823 -0.72775 -0.70891 -0.70848 -0.70542 -0.65539 -0.61649 -0.58039 -0.57969 -0.55152 -0.54227 -0.47658 -0.46417 -0.44059 -0.44051 -0.43026 -0.42765 -0.40623 -0.40604 -0.39208 -0.37153 -0.37046 -0.36483 -0.34049 -0.33821 -0.33815 -0.32048 -0.31993 -0.29722 -0.27937 -0.26749 -0.26744 -0.25894 -0.25537 -0.24226 -0.22945 -0.22514 -0.21387 -0.13032 -0.07024 -0.06551 -0.06482 -0.05948 -0.05893 -0.05035 0.01141 0.01216 0.03310 0.03796 0.04271 0.04455 0.04839 0.05327 0.07160 0.07630 0.10165 0.10314 0.12465 0.12976 0.13784 0.14248 0.15627 0.15982 0.17323 0.18782 0.18967 0.19428 0.19860 0.21613 0.25452 0.27475 0.27524 0.28267 0.28595 0.29844 0.31259 0.31287 0.32659 0.32751 0.33149 0.33234 0.33703 0.34568 0.35182 0.35791 0.35809 0.36598 0.36701 0.37400 0.37878 0.38466 0.39082 0.39099 0.39625 0.39816 0.40319 0.41902 0.42796 0.43611 0.45022 0.45220 0.45326 0.45683 0.46862 0.47823 0.48609 0.50475 0.50923 0.54461 0.57825 0.57849 0.58296 0.59920 0.59951 0.60880 0.62160 0.65004 0.66256 0.66606 0.68527 0.68976 0.73401 0.74428 0.75616 0.78847 0.82171 0.88292 0.90591 0.90729 0.92250 0.92524 0.93169 0.93897 0.96503 0.99245 1.01156 1.03854 1.13588 1.14907 1.16457 1.19527 1.30520 1.30823 1.42719 1.43937 5.11025 5.12374 5.12762 5.15163 5.16417 5.17889 7.22967 7.24576 7.52139 7.54241 22.25190 22.26137 22.48088 22.48475 22.53320 22.54225 22.59810 22.60314 22.64802 22.65037 22.74304 22.74550 191.59988 191.64790 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.11168 -88.11168 -9.98327 -9.98327 -9.95824 -9.95817 -9.93965 -9.93961 -9.93961 -9.93958 -9.93883 -9.93878 -9.93850 -9.93848 -7.71080 -7.71078 -5.73497 -5.73495 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-0.42320 -0.39429 -0.38761 -0.29230 -0.05868 -0.02408 -0.07944 -0.06605 -0.09660 0.09503 -0.01960 -0.01494 0.02449 -0.01465 0.06539 0.05953 0.00933 -0.00903 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.21484 0.78481 1.19818 1.12674 1.33302 0.40092 0.33423 0.52572 0.01743 0.01541 0.02032 1.21484 0.78480 1.17911 1.12727 1.35153 0.38528 0.33673 0.53888 0.01664 0.01503 0.02152 0.74115 1.22718 0.97986 1.00686 1.08520 0.94255 1.79657 1.80134 1.79398 0.21170 0.21075 0.21276 0.66615 0.73295 0.62008 0.58573 0.64751 0.66882 0.74115 1.22718 0.97987 1.00686 1.08527 0.94216 1.79576 1.80074 1.79539 0.21181 0.21094 0.21246 0.65591 0.72351 0.63946 0.56095 0.64871 0.69315 1.17445 0.81406 0.74360 0.61915 0.85613 0.87704 0.83196 0.10167 0.02690 0.19672 1.17445 0.81406 0.74355 0.61964 0.85204 0.86955 0.84318 0.09984 0.03977 0.18568 1.17445 0.81403 0.76134 0.52135 0.89098 0.89688 0.80615 0.17459 -0.08963 0.23039 1.17444 0.81404 0.76101 0.52177 0.85674 0.92944 0.80852 -0.01004 0.17490 0.15120 1.17444 0.81404 0.76103 0.52204 0.85837 0.94320 0.79304 -0.00405 0.17774 0.14319 1.17445 0.81403 0.76129 0.52162 0.88951 0.88530 0.81918 0.16535 -0.07270 0.22400 1.17440 0.81410 0.75731 0.51246 0.85814 0.94655 0.80871 -0.00335 0.16065 0.14634 1.17440 0.81410 0.75777 0.51299 0.90039 0.88064 0.83147 0.17118 -0.07030 0.19583 1.17440 0.81410 0.75778 0.51284 0.90183 0.88865 0.82205 0.17711 -0.08776 0.20739 1.17440 0.81410 0.75729 0.51248 0.85754 0.93426 0.82155 -0.00621 0.16022 0.14965 1.17456 0.81401 0.75294 0.65585 0.83682 0.84055 0.83684 0.08090 0.01209 0.19599 1.17456 0.81401 0.75291 0.65586 0.82850 0.83239 0.85335 0.07937 0.02683 0.18285 0.51129 0.21819 0.51160 0.22270 0.51161 0.22266 0.51134 0.21810 0.51127 0.22979 0.51118 0.23133 0.51118 0.23130 0.51125 0.22985 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 Br S S C C C C C C C C C C C C H H H H H H H H 0.028391 0.028373 0.068827 0.068735 -0.241685 -0.241763 -0.180530 -0.182036 -0.183045 -0.182024 -0.175307 -0.168464 -0.168392 -0.175278 -0.200544 -0.200623 0.270520 0.265694 0.265737 0.270561 0.258946 0.257485 0.257516 0.258904 0.00000 -1.32232618e-03 -1.78320380e-01 1.10095944e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0034 -0.4532 0.0280 0.4541 -125.9551 -128.5703 -126.7152 0.4045 5.6329 -0.1044 1.1251 -1.4901 0.3650 0.4045 5.6329 -0.1044 5.4877 14.4392 -1.4308 0.2000 58.3192 -3.1567 -2.4434 8.1100 -0.6752 17.2631 -8034.9386 -2636.6651 -534.0762 67.4324 41.8012 49.7337 68.0604 -155.9370 69.1982 -1725.2153 -1428.6231 -527.6319 15.7726 -30.2839 13.5452 0 -1284.1525871 3.612E-9 2.537E-5 0.8364975,-1.107862,0.2713645,0.3007238,4.187923,-0.077596 C01 [X(C12H8Br2S2)] -0.0013223 -0.1783204 0.0110096 @ 0.000005883 -0.000031182 0.000017706 -0.000018234 -0.000010692 -0.000001335 0.000035611 0.000012066 -0.000050204 -0.000036573 0.000050628 0.000009884 -0.000016044 0.000038935 -0.000043152 0.000036570 0.000041559 0.000063104 0.000038777 -0.000047682 0.000017660 -0.000026627 -0.000013012 -0.000022330 0.000040829 -0.000051651 0.000033063 -0.000039600 -0.000060434 -0.000040107 -0.000027320 -0.000015591 -0.000018208 -0.000014159 0.000007930 -0.000015158 0.000006982 0.000016888 0.000015031 0.000038454 0.000011736 0.000031448 -0.000000224 -0.000009300 0.000003342 -0.000020601 0.000029626 -0.000003900 -0.000015042 -0.000004283 0.000001910 0.000015825 0.000015500 -0.000013641 0.000003713 0.000004436 -0.000006257 0.000002631 0.000011686 0.000010592 -0.000004956 -0.000010377 0.000010999 0.000002047 0.000012842 -0.000002183 0.000000588 -0.000006240 0.000000883 -0.000008530 0.000006611 0.000000851 368.0663999999998 AuxInfo=1/0/N:11,13,12,14,7,9,8,10,15,16,5,6,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24BrBrSSC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s5;s6;s5;s6;s7;s8;s9;s10;s1s11s13;s2s12s14;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000219553 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C12H8Br2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 368.0663999999998 0 1 AuxInfo=1/0/N:11,13,12,14,7,9,8,10,15,16,5,6,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24BrBrSSC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s5;s6;s5;s6;s7;s8;s9;s10;s1s11s13;s2s12s14;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22749.inp" -scrdir="/scratch/" chk=000219553-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 000219553 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 79 32 32 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 78.9183361 31.9720718 31.9720718 12.0000000 12.0000000 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 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000139 0.000041 0.096219 0.035067 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.253034e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1110.2293857743 194 430 194 63 63 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 0 368.0663999999998 AuxInfo=1/0/N:11,13,12,14,7,9,8,10,15,16,5,6,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24BrBrSSC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s5;s6;s5;s6;s7;s8;s9;s10;s1s11s13;s2s12s14;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.813602 0.000000 6.598604 7.475404 0.000000 7.475774 6.599838 2.341081 0.000000 4.770032 7.618892 1.829443 3.242241 0.000000 7.619497 4.770435 3.242714 1.830228 3.837902 0.000000 4.242408 6.887156 2.814716 4.027217 1.417611 3.983246 0.000000 8.777664 4.242008 3.928498 2.825587 4.855273 1.417333 4.893022 0.000000 4.241908 8.790554 2.824307 3.942815 1.417357 4.870368 2.454535 6.029123 0.000000 6.904227 4.242722 4.041323 2.815069 4.000840 1.417595 3.796628 2.454310 4.924990 0.000000 2.921036 7.481927 4.136078 5.190946 2.454960 5.095731 1.413295 6.085724 2.837625 4.588549 0.000000 9.257147 2.921585 5.111302 4.142452 5.803192 2.453526 5.528980 1.411825 7.035160 2.836540 6.573971 0.000000 2.921504 9.270259 4.141238 5.123272 2.453457 5.816831 2.836707 7.034145 1.411862 5.560721 2.466510 7.887071 0.000000 7.497885 2.921184 5.202058 4.136862 5.109691 2.455236 4.586045 2.837556 6.113777 1.413512 5.215057 2.466362 6.602981 0.000000 1.960955 8.662912 4.637806 5.632050 2.809079 5.892897 2.431879 7.038748 2.432418 5.397336 1.411100 7.667194 1.412521 6.189931 0.000000 8.662631 1.961021 5.631664 4.638975 5.892092 2.809417 5.378631 2.432542 7.052189 2.431960 6.173279 1.412617 7.680390 1.410968 7.275787 0.000000 5.098799 6.075454 2.935972 4.075643 2.178404 3.635281 1.094463 4.285168 3.444273 3.514409 2.177821 4.759516 3.931146 4.079934 3.427492 4.652431 0.000000 9.451172 5.097732 3.900907 2.953884 5.182425 2.178049 5.416688 1.094274 6.339979 3.444003 6.715820 2.176227 7.482182 3.931812 7.624033 3.427971 4.828763 0.000000 5.097818 9.471922 2.952379 3.925726 2.178051 5.206500 3.444159 6.349672 1.094275 5.455044 3.931881 7.492649 2.176388 6.750252 3.427937 7.645683 4.345012 6.521077 0.000000 6.108897 5.098981 4.099999 2.935870 3.669263 2.178314 3.532319 3.444019 4.334173 1.094372 4.100502 3.930891 4.809604 2.177854 4.689572 3.427403 3.560618 4.344874 4.881482 0.000000 3.025426 7.222812 4.995468 5.974187 3.447799 5.585308 2.181187 6.455859 3.931122 4.917360 1.093513 6.722039 3.456170 5.257555 2.182643 6.165433 2.514293 7.167602 5.025382 4.516940 0.000000 10.230786 3.023869 5.852891 5.005681 6.695740 3.446825 6.412998 2.180419 7.973267 3.930076 7.488732 1.093554 8.866098 3.455179 8.633923 2.182993 5.563154 2.513382 8.406661 5.024434 7.588965 0.000000 3.024069 10.251763 5.004307 5.871225 3.446736 6.716267 3.930238 7.979661 2.180372 6.451107 3.455396 8.873805 1.093549 7.524785 2.183044 8.654764 5.024682 8.403309 2.513494 5.618471 4.357017 9.869331 0.000000 7.251515 3.025807 5.991050 4.995978 5.607815 3.448015 4.926215 3.931095 6.492293 2.181342 5.269869 3.456157 6.761528 1.093553 6.194205 2.182626 4.508963 5.025353 7.208816 2.514235 5.157111 4.356938 7.635446 0.000000 C12H8Br2S2 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 0 368.0663999999998 AuxInfo=1/0/N:11,13,12,14,7,9,8,10,15,16,5,6,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24BrBrSSC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s5;s6;s5;s6;s7;s8;s9;s10;s1s11s13;s2s12s14;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.3359465 0.0967209 0.0782535 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= 7021 NPrTT= 33739 LenC2= 6386 LenP2D= 20166. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 194 RedAO= T EigKep= 9.38D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 190 190 190 190 190 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -1283.93236797433 -1283.83682732194 0.095540652382 -1284.09037175151 -0.253544429571 -1284.12594248419 -0.035570732673 -1284.14781347340 -0.021870989216 -1284.15219724141 -0.004383768012 -1284.15245291876 -0.000255677342 -1284.15254104053 -0.000088121777 -1284.15254622183 -0.000005181299 -1284.15254691583 -0.000000693999 -1284.15254694442 -0.000000028593 -1284.15254694833 -0.000000003901 -1284.15254694856 -0.000000000237 -1284.15254694853 0.000000000037 -1284.15254694854 -0.000000000015 -1284.15254695 15 1.261701954112e+03 -5.234303933259e+03 1.578220046424e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739556. IVT= 134146 IEndB= 134146 NGot= 939524096 MDV= 760491881 LenX= 760491881 LenY= 760453804 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= 18915 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= 939523658 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182612942. 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= 18915 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. 74 vectors produced by pass 0 Test12= 1.10D-14 1.33D-09 XBig12= 8.03D+02 2.07D+01. AX will form 74 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.10D-14 1.33D-09 XBig12= 1.47D+02 2.30D+00. 72 vectors produced by pass 2 Test12= 1.10D-14 1.33D-09 XBig12= 1.97D+00 2.55D-01. 72 vectors produced by pass 3 Test12= 1.10D-14 1.33D-09 XBig12= 3.70D-03 6.75D-03. 66 vectors produced by pass 4 Test12= 1.10D-14 1.33D-09 XBig12= 1.40D-06 1.77D-04. 13 vectors produced by pass 5 Test12= 1.10D-14 1.33D-09 XBig12= 9.43D-11 1.54D-06. 3 vectors produced by pass 6 Test12= 1.10D-14 1.33D-09 XBig12= 1.61D-14 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 372 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 310.361 0.351 228.278 16.288 -0.231 110.979 524.795 0.866 474.513 28.538 -0.717 236.206 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1397.900S 2017-11-27T22:55:39.000+01:00 -88.11167 -88.11167 -9.98327 -9.98326 -9.95824 -9.95817 -9.93965 -9.93961 -9.93960 -9.93957 -9.93883 -9.93877 -9.93849 -9.93849 -7.71079 -7.71077 -5.73496 -5.73494 -5.73039 -5.73037 -5.71863 -5.71862 -0.82085 -0.81947 -0.77313 -0.76823 -0.72774 -0.70891 -0.70848 -0.70542 -0.65539 -0.61649 -0.58039 -0.57969 -0.55152 -0.54227 -0.47658 -0.46416 -0.44059 -0.44051 -0.43026 -0.42765 -0.40623 -0.40604 -0.39208 -0.37153 -0.37046 -0.36483 -0.34049 -0.33821 -0.33815 -0.32048 -0.31993 -0.29722 -0.27937 -0.26749 -0.26744 -0.25894 -0.25537 -0.24226 -0.22945 -0.22513 -0.21386 -0.13031 -0.07023 -0.06551 -0.06482 -0.05948 -0.05893 -0.05035 0.01141 0.01217 0.03310 0.03795 0.04270 0.04453 0.04840 0.05328 0.07159 0.07630 0.10166 0.10314 0.12464 0.12977 0.13785 0.14248 0.15628 0.15982 0.17322 0.18783 0.18967 0.19428 0.19861 0.21613 0.25458 0.27478 0.27524 0.28267 0.28595 0.29845 0.31258 0.31291 0.32661 0.32755 0.33148 0.33233 0.33703 0.34567 0.35181 0.35790 0.35808 0.36598 0.36701 0.37400 0.37879 0.38469 0.39083 0.39101 0.39625 0.39816 0.40321 0.41903 0.42795 0.43610 0.45023 0.45220 0.45326 0.45682 0.46863 0.47824 0.48609 0.50474 0.50922 0.54461 0.57824 0.57849 0.58296 0.59922 0.59952 0.60879 0.62158 0.65004 0.66258 0.66607 0.68528 0.68975 0.73397 0.74428 0.75615 0.78844 0.82170 0.88294 0.90591 0.90729 0.92250 0.92524 0.93170 0.93896 0.96504 0.99244 1.01155 1.03854 1.13589 1.14908 1.16460 1.19531 1.30519 1.30823 1.42719 1.43937 5.11026 5.12376 5.12763 5.15164 5.16418 5.17889 7.22968 7.24577 7.52139 7.54242 22.25190 22.26138 22.48088 22.48475 22.53320 22.54225 22.59810 22.60314 22.64803 22.65038 22.74304 22.74551 191.59989 191.64791 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 Br S S C C C C C C C C C C C C H H H H H H H H 0.028393 0.028376 0.068832 0.068760 -0.241751 -0.241761 -0.180450 -0.182019 -0.183067 -0.182004 -0.175307 -0.168468 -0.168378 -0.175254 -0.200578 -0.200629 0.270493 0.265692 0.265757 0.270527 0.258946 0.257482 0.257507 0.258900 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 16 Br Br S S C C C C C C C C C C C C 0.028393 0.028376 0.068832 0.068760 -0.241751 -0.241761 0.090043 0.083673 0.082690 0.088524 0.083639 0.089014 0.089128 0.083646 -0.200578 -0.200629 0.00000 2.56260953e-03 -1.78663030e-01 -2.82433265e-04 3.10360784e+02 3.51037654e-01 2.28277756e+02 1.62879618e+01 -2.31415253e-01 1.10978571e+02 -6.1883 -3.9016 -0.0018 -0.0018 -0.0017 4.2803 9.1108 22.5231 28.1612 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 9.0554 22.4823 28.1341 45.0224 51.7153 95.2055 134.1732 178.8415 188.8785 239.8943 244.8645 274.3987 306.4499 314.7729 318.0739 372.3109 406.1815 406.7903 460.5743 461.7436 497.6184 498.6832 616.4446 616.5652 700.6321 701.0716 705.7632 706.9770 829.0276 830.9895 832.2159 833.4546 961.1055 961.7281 973.9449 974.4207 986.0042 987.1834 1049.4788 1051.2096 1066.0956 1070.5720 1099.8631 1100.5712 1181.4542 1182.8602 1282.4667 1282.9445 1352.2537 1352.5984 1376.9331 1377.8885 1446.4141 1447.8574 1561.1580 1562.5969 1563.7925 1564.0592 3154.5267 3154.8152 3155.9818 3156.0202 3174.2345 3174.4410 3178.1874 3178.3536 21.5970 3.9442 4.2543 12.0495 9.6868 8.7411 11.0485 11.2674 10.9355 14.8797 21.3514 9.1053 5.6163 6.4039 5.1359 16.9206 2.8766 2.8823 8.8636 8.3642 3.2789 3.2689 7.1422 7.1452 4.6267 4.6145 5.7736 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