Gaussian 09 GINC-KIMIK2063 CBGUSER 000275291 EM64L-G09RevD.01 26-Apr-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 345.9747999999999 0 1 AuxInfo=1/0/N:15,13,14,11,12,9,10,7,8,1,2,6,4,5,3/E:(2,3)(4,5)(6,7)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,13.1,14.1/rA:26BrBrSO1O1NCC3CCC3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s3;s6;s3;s1s7;s2s7;s8;s8;s11;s12;s13s14;s7;s6;s9;s9;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29457.inp" -scrdir="/scratch/" chk=000275291.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000275291 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 79 79 32 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 31.9720718 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R26 1 2 3 3 3 3 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 9 10 4 5 6 8 7 17 9 10 16 11 12 18 19 20 21 13 22 14 23 15 24 15 25 26 1.9541 1.9617 1.4442 1.4559 1.7292 1.7272 1.4756 1.0345 1.5337 1.5358 1.1288 1.3996 1.3979 1.1142 1.1005 1.1004 1.1045 1.397 1.0966 1.3991 1.0943 1.4001 1.0889 1.3984 1.0889 1.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 4 4 4 5 5 6 3 3 7 6 6 6 9 9 10 3 3 11 1 1 1 7 7 18 2 2 2 7 7 20 8 8 13 8 8 14 11 11 15 12 12 15 13 13 14 3 3 3 3 3 3 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 5 6 8 6 8 8 7 17 17 9 10 16 10 16 16 11 12 12 7 18 19 18 19 19 7 20 21 20 21 21 13 22 22 14 23 23 15 24 24 15 25 25 14 26 26 120.5985 105.3705 110.727 106.7666 108.3491 103.5962 117.8325 117.1266 114.3837 112.2824 106.9499 108.6554 112.0176 107.8414 109.0164 119.4005 120.4118 120.1867 109.611 107.1178 108.4935 110.4061 113.0315 107.9855 106.8614 108.2647 107.0545 112.5886 113.4091 108.3953 119.9705 120.0866 119.9426 119.8918 120.5125 119.5947 119.839 120.0438 120.1172 119.8974 119.9495 120.1531 120.2143 119.8647 119.921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 4 4 5 5 8 8 4 4 5 5 6 6 3 3 3 17 17 17 6 6 6 10 10 10 16 16 16 6 6 6 9 9 9 16 16 16 3 3 12 12 3 3 11 11 8 8 22 22 8 8 23 23 11 11 24 24 12 12 25 25 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 156 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 26 26 26 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= 6555 NPrTT= 31692 LenC2= 6191 LenP2D= 20276. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 182 RedAO= T EigKep= 9.04D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00290 0.00435 0.00521 0.00836 0.01322 0.01825 0.02088 0.02097 0.02098 0.02105 0.02108 0.02110 0.02113 0.02132 0.03784 0.05132 0.05433 0.05626 0.05764 0.05903 0.06129 0.09963 0.10723 0.10974 0.12621 0.12966 0.15641 0.15820 0.15829 0.15970 0.15999 0.16000 0.16003 0.16004 0.16074 0.16120 0.16310 0.16754 0.17322 0.19347 0.20183 0.20718 0.22004 0.22017 0.22784 0.23376 0.24767 0.26603 0.27745 0.29887 0.30703 0.31540 0.32340 0.33291 0.33663 0.33716 0.34070 0.34323 0.34723 0.34938 0.34954 0.36044 0.41588 0.41887 0.42547 0.45778 0.45807 0.45838 0.46702 0.52026 0.95973 RFO step: Lambda=-3.78349167D-08. 1 2 3 0.00200337 0.00000147 0.00000000 0.00000075 0.00000016 0.00000016 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 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3.84350 3.81401 3.06964 3.09688 3.52442 3.56448 2.80056 1.96571 2.92435 2.91076 2.09603 2.65183 2.65319 2.07949 2.08053 2.08126 2.07694 2.67341 2.06896 2.67079 2.06735 2.67249 2.06881 2.67567 2.06867 2.06972 2.12885 1.81219 1.93143 1.91825 1.86134 1.78147 2.00054 1.83143 1.97497 2.00039 1.90112 1.87643 1.95387 1.83566 1.89103 2.04819 2.06350 2.17101 1.94905 1.84217 1.83541 1.92855 1.95963 1.94381 1.94672 1.83792 1.84500 1.93741 1.96207 1.92882 2.04804 2.10110 2.13394 2.04687 2.11356 2.12276 2.09676 2.08735 2.09907 2.09812 2.08680 2.09827 2.10553 2.08899 2.08865 2.66501 0.48778 0.36113 -1.81610 -1.60923 2.49673 -2.39407 0.71537 -0.04303 3.06641 1.96936 -1.20438 -1.34845 2.73075 0.68518 0.75095 -1.45303 2.78458 -1.06817 0.97669 -3.12480 1.10824 -3.13008 -0.94839 -3.12508 -1.08022 1.10148 -1.22039 3.01905 0.84848 2.83228 0.78854 -1.38203 0.81589 -1.22786 2.88476 3.11785 -0.00769 0.01058 -3.11496 -3.11795 0.02312 -0.01096 3.13011 -0.00276 -3.14076 3.12245 -0.01555 0.00354 -3.13716 -3.13753 0.00495 -0.00398 -3.14145 3.13399 -0.00348 0.00358 3.14105 -3.13891 -0.00144 0.00000 -0.00003 0.00001 0.00005 0.00002 -0.00004 -0.00006 -0.00001 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00003 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 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 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -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 0.00001 -0.00016 0.00011 0.00013 -0.00004 -0.00012 0.00013 0.00003 0.00009 -0.00009 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00017 0.00000 0.00016 0.00021 0.00006 -0.00030 -0.00013 0.00013 -0.00020 -0.00006 0.00013 0.00001 0.00001 -0.00007 -0.00004 0.00008 -0.00009 0.00001 -0.00002 -0.00004 -0.00007 -0.00002 0.00008 0.00006 -0.00005 -0.00001 0.00009 -0.00002 0.00005 -0.00005 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00130 0.00155 0.00137 0.00162 0.00136 0.00161 -0.00003 -0.00010 -0.00007 -0.00015 0.00006 -0.00002 0.00024 0.00016 0.00013 0.00015 0.00007 0.00004 -0.00020 -0.00027 -0.00014 -0.00006 -0.00013 0.00000 -0.00013 -0.00021 -0.00008 -0.00030 -0.00024 -0.00019 -0.00034 -0.00028 -0.00023 -0.00024 -0.00018 -0.00013 0.00011 0.00009 0.00019 0.00018 -0.00007 0.00012 -0.00016 0.00003 -0.00016 -0.00012 -0.00014 -0.00010 0.00008 0.00004 -0.00011 -0.00015 0.00010 0.00007 0.00006 0.00003 -0.00006 -0.00003 -0.00002 0.00001 0.00002 -0.00002 -0.00002 0.00001 -0.00007 -0.00012 -0.00018 -0.00004 0.00007 0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00004 0.00001 0.00012 0.00000 -0.00009 0.00025 0.00019 0.00019 0.00007 -0.00009 0.00005 -0.00006 0.00009 -0.00005 0.00005 -0.00003 -0.00002 -0.00006 0.00005 0.00006 -0.00002 -0.00006 0.00005 -0.00002 0.00012 0.00002 -0.00003 -0.00004 -0.00004 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00104 0.00050 0.00100 0.00046 0.00100 0.00046 -0.00075 -0.00074 -0.00075 -0.00075 -0.00066 -0.00065 -0.00023 -0.00013 -0.00005 0.00036 0.00046 0.00054 -0.00003 -0.00002 -0.00002 -0.00015 -0.00014 -0.00014 -0.00018 -0.00018 -0.00017 -0.00007 -0.00019 -0.00008 -0.00004 -0.00016 -0.00005 -0.00009 -0.00021 -0.00010 -0.00007 0.00011 -0.00008 0.00010 0.00008 -0.00010 0.00009 -0.00009 0.00009 0.00006 -0.00009 -0.00012 -0.00012 -0.00010 0.00007 0.00009 -0.00012 -0.00003 -0.00010 -0.00001 0.00014 0.00004 0.00011 0.00002 0.00003 -0.00018 0.00009 0.00014 -0.00011 -0.00025 -0.00005 -0.00001 0.00016 -0.00007 0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00018 -0.00004 0.00017 0.00033 0.00006 -0.00039 0.00012 0.00032 -0.00001 0.00001 0.00004 0.00006 -0.00005 0.00002 -0.00008 0.00013 -0.00012 -0.00001 -0.00009 0.00001 -0.00001 -0.00004 0.00002 0.00011 -0.00007 0.00011 0.00011 -0.00005 0.00000 -0.00010 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00234 0.00205 0.00238 0.00208 0.00237 0.00207 -0.00078 -0.00085 -0.00083 -0.00090 -0.00060 -0.00067 0.00001 0.00003 0.00008 0.00051 0.00054 0.00058 -0.00023 -0.00029 -0.00016 -0.00021 -0.00027 -0.00014 -0.00032 -0.00038 -0.00025 -0.00037 -0.00043 -0.00027 -0.00038 -0.00044 -0.00028 -0.00033 -0.00039 -0.00023 0.00004 0.00020 0.00012 0.00028 0.00001 0.00001 -0.00007 -0.00006 -0.00007 -0.00005 -0.00023 -0.00022 -0.00003 -0.00005 -0.00004 -0.00006 -0.00003 0.00004 -0.00004 0.00003 0.00008 0.00001 0.00010 0.00003 3.84353 3.81383 3.06973 3.09702 3.52430 3.56423 2.80051 1.96570 2.92452 2.91069 2.09604 2.65181 2.65321 2.07950 2.08052 2.08127 2.07696 2.67344 2.06896 2.67077 2.06734 2.67247 2.06881 2.67567 2.06867 2.06972 2.12867 1.81215 1.93160 1.91859 1.86140 1.78108 2.00066 1.83174 1.97495 2.00040 1.90116 1.87649 1.95382 1.83568 1.89095 2.04832 2.06337 2.17100 1.94896 1.84218 1.83540 1.92852 1.95965 1.94392 1.94665 1.83802 1.84511 1.93736 1.96207 1.92872 2.04804 2.10109 2.13393 2.04687 2.11353 2.12279 2.09675 2.08737 2.09906 2.09812 2.08682 2.09825 2.10554 2.08899 2.08864 2.66735 0.48983 0.36350 -1.81402 -1.60686 2.49880 -2.39485 0.71452 -0.04386 3.06552 1.96876 -1.20505 -1.34844 2.73078 0.68526 0.75146 -1.45250 2.78516 -1.06839 0.97640 -3.12496 1.10804 -3.13035 -0.94853 -3.12540 -1.08060 1.10123 -1.22076 3.01862 0.84821 2.83191 0.78810 -1.38231 0.81556 -1.22825 2.88453 3.11789 -0.00749 0.01069 -3.11468 -3.11795 0.02313 -0.01103 3.13005 -0.00283 -3.14081 3.12222 -0.01576 0.00351 -3.13721 -3.13757 0.00489 -0.00401 -3.14141 3.13395 -0.00345 0.00365 3.14106 -3.13881 -0.00141 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000011 0.006480 0.002004 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.882146e-08 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 R26 1 2 3 3 3 3 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 9 10 4 5 6 8 7 17 9 10 16 11 12 18 19 20 21 13 22 14 23 15 24 15 25 26 2.0339 2.0183 1.6244 1.6388 1.865 1.8862 1.482 1.0402 1.5475 1.5403 1.1092 1.4033 1.404 1.1004 1.101 1.1014 1.0991 1.4147 1.0948 1.4133 1.094 1.4142 1.0948 1.4159 1.0947 1.0952 -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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 4 4 4 5 5 6 3 3 7 6 6 6 9 9 10 3 3 11 1 1 1 7 7 18 2 2 2 7 7 20 8 8 13 8 8 14 11 11 15 12 12 15 13 13 14 3 3 3 3 3 3 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 5 6 8 6 8 8 7 17 17 9 10 16 10 16 16 11 12 12 7 18 19 18 19 19 7 20 21 20 21 21 13 22 22 14 23 23 15 24 24 15 25 25 14 26 26 121.974 103.8309 110.6626 109.9078 106.6467 102.0709 114.6224 104.9329 113.1572 114.614 108.9262 107.5116 111.9486 105.1756 108.3479 117.3527 118.2296 124.3896 111.6722 105.5487 105.1614 110.498 112.2788 111.372 111.5386 105.3048 105.7106 111.0052 112.4183 110.513 117.3438 120.3839 122.2656 117.2768 121.0982 121.625 120.1354 119.5966 120.2677 120.2132 119.5647 120.2221 120.6382 119.6905 119.6709 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D53 D54 D55 D56 D57 D58 D59 4 4 5 5 8 8 4 4 5 5 6 6 3 3 3 17 17 17 6 6 6 10 10 10 16 16 16 6 6 6 9 9 9 16 16 16 3 3 12 12 3 3 11 11 8 8 22 22 8 8 23 23 11 11 24 24 12 12 25 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 7 17 7 17 7 17 11 12 11 12 11 12 9 10 16 9 10 16 1 18 19 1 18 19 1 18 19 2 20 21 2 20 21 2 20 21 13 22 13 22 14 23 14 23 15 24 15 24 15 25 15 25 14 26 14 26 13 26 13 152.6939 27.9479 20.6911 -104.0548 -92.2019 143.0522 -137.1702 40.9878 -2.4654 175.6926 112.836 -69.0059 -77.2607 156.4604 39.2578 43.0262 -83.2527 159.5447 -61.2014 55.9605 -179.0376 63.4977 -179.3404 -54.3385 -179.0538 -61.8919 63.11 -69.9231 172.9788 48.6144 162.278 45.1798 -79.1846 46.747 -70.3512 165.2844 178.6395 -0.4404 0.6061 -178.4738 -178.6457 1.3246 -0.6282 179.342 -0.1583 -179.9522 178.903 -0.8909 0.2031 -179.7461 -179.767 0.2838 -0.228 -179.9918 179.5644 -0.1994 0.2049 179.9687 -179.8462 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 345.9747999999999 AuxInfo=1/0/N:15,13,14,11,12,9,10,7,8,1,2,6,4,5,3/E:(2,3)(4,5)(6,7)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,13.1,14.1/rA:26BrBrSO1O1NCC3CCC3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s3;s6;s3;s1s7;s2s7;s8;s8;s11;s12;s13s14;s7;s6;s9;s9;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.702110 0.000000 4.127756 4.134466 0.000000 4.383268 4.853208 1.444152 0.000000 4.179561 5.021552 1.455886 2.519052 0.000000 3.070413 2.716901 1.729176 2.529712 2.561662 0.000000 2.860564 2.820396 2.747712 3.826629 2.881457 1.475572 0.000000 5.627635 4.094837 1.727198 2.614260 2.585738 2.716146 3.571033 0.000000 1.954150 4.186530 3.433631 4.303529 3.090105 2.499161 1.533714 4.673118 0.000000 3.391284 1.961709 4.010754 4.947765 4.382254 2.420170 1.535770 4.522500 2.544981 0.000000 6.574788 5.128692 2.704714 3.677267 2.895051 3.841181 4.346535 1.399587 5.330585 5.373491 0.000000 6.189736 3.662262 2.716908 3.209809 3.868873 3.148685 4.145767 1.397858 5.452873 4.688166 2.424934 0.000000 7.839793 5.701546 4.005730 4.865187 4.285251 4.968175 5.430900 2.421550 6.551496 6.233610 1.396994 2.800334 0.000000 7.520604 4.427414 4.015145 4.523912 4.996330 4.454792 5.271560 2.420946 6.651881 5.652762 2.798878 1.399134 2.426134 0.000000 8.252278 5.397681 4.519910 5.207538 5.161215 5.215951 5.824406 2.792792 7.128635 6.354256 2.420365 2.421455 1.400075 1.398368 0.000000 3.851214 3.247501 2.818627 4.153291 2.657927 2.125346 1.128802 3.248663 2.165024 2.182320 3.692323 3.991835 4.703035 4.941439 5.243619 0.000000 2.666714 2.843465 2.385655 2.630683 3.318039 1.034457 2.123149 3.491457 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180 181 182 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 -88.33865 -18.75734 -18.75486 -14.02117 -9.98361 -9.96343 -9.96114 -9.95098 -9.93883 -9.93795 -9.93287 -9.93128 -9.93106 -7.93958 -5.95947 -5.95667 -5.95496 -1.09865 -0.97478 -0.87185 -0.82196 -0.77961 -0.76705 -0.74173 -0.70988 -0.69944 -0.64319 -0.62327 -0.58498 -0.57211 -0.55272 -0.52927 -0.48168 -0.45658 -0.45589 -0.44442 -0.43537 -0.43030 -0.42043 -0.40420 -0.40276 -0.38856 -0.38422 -0.36176 -0.34999 -0.34799 -0.34201 -0.33103 -0.29720 -0.27976 -0.27700 -0.27071 -0.26402 -0.25962 -0.25682 -0.25306 -0.25044 -0.24362 -0.20889 -0.08221 -0.06245 -0.05687 -0.04683 -0.00663 0.01621 0.02073 0.03408 0.03734 0.04501 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0.000000 2.553462 4.564082 4.449300 5.599277 3.940616 3.502227 2.213305 5.570143 1.100969 2.799404 5.801945 6.545148 6.984860 7.606000 7.794596 2.506694 3.749710 1.818261 0.000000 3.588220 2.541639 4.980794 6.145544 5.160449 3.423372 2.191283 5.513559 2.711930 1.101358 5.889088 6.065689 6.757343 6.908794 7.217355 2.579790 3.839467 3.746781 2.497992 0.000000 3.117671 2.546123 4.508001 5.275772 5.188066 2.658669 2.207204 5.196749 2.997662 1.099071 5.978772 5.447659 6.892261 6.439968 7.091607 3.088593 2.729404 3.966692 3.370794 1.808118 0.000000 6.649892 5.262611 2.916787 4.270277 2.491416 4.068788 4.165134 2.173035 4.873590 5.318740 1.094846 3.461937 2.203139 3.940264 3.457872 3.303493 4.949035 4.455725 5.340671 5.824332 6.139397 0.000000 6.540684 4.616479 2.951860 2.946555 4.482706 3.290330 4.532806 2.180536 5.780267 5.085569 3.466229 1.093993 3.941599 2.194488 3.454212 4.575875 3.696426 5.790649 6.680036 6.129455 5.199600 4.350191 0.000000 8.866017 6.006984 4.995915 6.129902 4.995634 5.929183 6.073886 3.404835 7.084407 6.824695 2.174803 3.942573 1.094767 3.450362 2.181578 5.153687 6.883812 6.858295 7.449062 7.312952 7.664885 2.540058 5.036347 0.000000 8.776891 5.451814 5.007440 5.281304 6.224978 5.417546 6.327220 3.403533 7.730524 6.642303 3.940722 2.173150 3.449726 1.094694 2.182546 6.045813 6.037593 7.785176 8.456798 7.557028 6.931500 5.034937 2.527181 4.353496 0.000000 9.730766 6.083318 5.750524 6.495733 6.406375 6.431298 6.931428 3.864629 8.242913 7.369839 3.441382 3.441929 2.175775 2.177077 1.095249 6.263250 7.289279 8.195032 8.760153 8.055434 7.982495 4.365110 4.358829 2.508528 2.509094 0.000000 0.3943406 0.1982323 0.1468109 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= 178 178 179 179 180 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6555 NPrTT= 31692 LenC2= 6136 LenP2D= 19883. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 182 RedAO= T EigKep= 1.08D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 179 179 179 179 179 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -978.013813939606 -977.970881475915 0.042932463691 -978.372162058288 -0.401280582373 -978.418237185536 -0.046075127248 -978.518404116854 -0.100166931318 -978.522567079290 -0.004162962437 -978.522952124464 -0.000385045173 -978.523095820196 -0.000143695733 -978.523098515065 -0.000002694868 -978.523100425452 -0.000001910388 -978.523100473671 -0.000000048219 -978.523100478734 -0.000000005062 -978.523100478992 -0.000000000258 -978.523100479051 -0.000000000059 -978.523100479053 -0.000000000002 -978.523100479 15 9.586799892306e+02 -4.530045928888e+03 1.472016536230e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853841. IVT= 120158 IEndB= 120158 NGot= 402653184 MDV= 263863496 LenX= 263863496 LenY= 263829931 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -8.25772872e-01 1.79444805e+00 -5.70118857e-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 25 26 35 35 16 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.019238057 -0.009832233 0.011360215 -0.010247324 0.026178087 0.020285507 -0.007325444 0.108955208 0.042909391 -0.002647880 -0.151186741 0.114455501 0.049369875 -0.016143673 -0.169778544 0.022004424 0.015119915 0.000049674 -0.012300474 -0.001850615 -0.000769584 -0.053013884 0.029186293 -0.002153899 -0.007052455 -0.000168862 -0.026933359 0.010288205 0.005423034 -0.004469331 0.008239468 -0.006330919 -0.015863312 0.005697380 -0.002139068 0.015042503 -0.005230383 0.001224429 -0.004730805 -0.000704139 0.000865545 0.007308533 -0.010936714 0.004871613 -0.002009314 0.006708568 -0.005344533 0.009736102 -0.007659484 -0.005021447 -0.005658356 0.000583048 0.003857241 0.008356550 0.002109882 0.002712169 0.002457327 -0.001803993 0.000370284 -0.000474073 -0.002510136 -0.003105213 -0.000097883 0.001141453 -0.000067953 0.001378151 0.001158150 -0.000340234 -0.000303556 -0.001497467 -0.000033272 -0.003545827 -0.000832895 0.001262220 0.003501744 -0.002775837 0.001538723 -0.000053354 0.169778544 0.033938787 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -978.610300815841 -978.610325775433 -0.000024959591 -978.610322217131 0.000003558302 -978.610326023153 -0.000003806022 -978.610326091206 -0.000000068053 -978.610326130348 -0.000000039142 -978.610326133234 -0.000000002887 -978.610326133298 -0.000000000063 -978.610326133293 0.000000000005 -978.610326133319 -0.000000000025 -978.610326133 10 9.570388932566e+02 -4.426576442434e+03 1.421507741025e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853841. IVT= 120158 IEndB= 120158 NGot= 402653184 MDV= 263863496 LenX= 263863496 LenY= 263829931 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= 16653 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 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 -88.313937 -18.777765 -18.777153 -14.047248 -9.989076 -9.972849 -9.972172 -9.972035 -9.946328 -9.945614 -9.940409 -9.940123 -9.939706 -7.904953 -5.924701 -5.923364 -5.922000 -0.988197 -0.892668 -0.863114 -0.816483 -0.771559 -0.758691 -0.727689 -0.712204 -0.699808 -0.643624 -0.631785 -0.583124 -0.570784 -0.558099 -0.508914 -0.482839 -0.464456 -0.448875 -0.441311 -0.433224 -0.423303 -0.420791 -0.411838 -0.406774 -0.391605 -0.387580 -0.360446 -0.351085 -0.349755 -0.338851 -0.336049 -0.279619 -0.269785 -0.265336 -0.262492 -0.260568 -0.259852 -0.253070 -0.252585 -0.249298 -0.247593 -0.233046 -0.098467 -0.089508 -0.071603 -0.069693 -0.065412 -0.033040 -0.014115 0.001550 0.019415 0.024900 0.044241 0.047897 0.050789 0.053637 0.070643 0.075867 0.095030 0.109477 0.110787 0.113670 0.119321 0.124814 0.134849 0.137652 0.147206 0.152618 0.159674 0.173448 0.193891 0.201464 0.217643 0.234727 0.247562 0.257315 0.272783 0.278746 0.287856 0.297424 0.308803 0.313021 0.314545 0.325329 0.331298 0.335076 0.344206 0.352315 0.357310 0.372671 0.378263 0.384503 0.387785 0.399706 0.409159 0.415717 0.430887 0.437358 0.442543 0.452189 0.456740 0.468864 0.475661 0.486559 0.505534 0.523622 0.529378 0.559120 0.567593 0.582551 0.587448 0.598031 0.626724 0.628947 0.648282 0.683438 0.702422 0.709565 0.756600 0.759738 0.796259 0.825174 0.845180 0.863887 0.885545 0.902390 0.913982 0.946189 0.958371 0.965005 1.000179 1.012244 1.030965 1.060356 1.087822 1.105073 1.130367 1.141916 1.178376 1.215567 1.248560 1.302943 1.314191 1.400321 1.457974 1.571508 5.054780 5.074701 5.135430 5.930639 6.887951 7.393149 22.254180 22.431189 22.499249 22.524067 22.561645 22.593404 22.604330 22.641259 22.739418 31.436081 41.420348 41.437028 191.633941 121.098184 29.118821 29.118850 22.047096 15.959241 15.953446 15.957854 15.957799 15.954772 15.954739 15.956066 15.955914 15.956241 18.407382 17.469617 17.475726 17.476811 2.544334 2.839311 1.821991 1.542472 1.143296 0.701768 1.751576 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2.508817 2.758876 2.753743 2.623928 2.704276 2.865473 2.882099 2.939782 2.876230 2.998506 3.161005 2.955241 2.948296 3.083623 2.929015 2.904944 2.689030 2.703214 2.790411 2.645135 2.665369 2.981287 3.060293 2.948127 3.266695 4.723098 3.041056 4.714310 13.832443 13.826147 13.853985 2.980025 3.378843 29.618490 57.406932 57.405700 57.407312 57.405880 57.394281 57.376598 57.393066 57.395233 57.382673 80.073129 105.855456 105.852378 495.419359 9.570388932566D+02 PT3752.900S 2018-04-26T04:58:57.000+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 25 26 Br Br S O O N C C C C C C C C C H H H H H H H H H H H 0.030359 0.043199 1.113664 -0.538182 -0.570146 -0.653541 -0.011058 -0.024518 -0.698249 -0.728958 -0.288139 -0.207149 -0.200429 -0.201176 -0.224359 0.283340 0.365736 0.343225 0.278901 0.293662 0.297268 0.288283 0.275703 0.245241 0.244788 0.242535 0.00000 -9.97285 -9.97217 -9.97204 -9.94633 -9.94561 -9.94041 -9.94012 -9.93971 -7.90495 -5.92470 -5.92336 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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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 25 H 1S 2S 26 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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|25 H 1S|2S|26 H 1S|2S 1.21403 0.76949 1.14358 1.33285 1.17965 0.37958 0.52954 0.39346 0.02241 0.02514 0.02376 1.21367 0.76778 1.06901 1.23667 1.34564 0.29552 0.44300 0.54035 0.02315 0.02541 0.02795 0.74106 1.22734 0.97828 1.00454 1.14431 0.59633 1.79785 1.79636 1.79612 0.20972 0.20923 0.20812 0.70372 0.69053 0.69987 0.52888 0.43794 0.29643 1.13288 0.85887 0.98197 1.01763 1.24182 0.98482 1.02982 0.50602 0.36140 0.40488 1.13285 0.85892 0.97719 1.01644 1.21018 1.21022 0.84407 0.49253 0.49906 0.30016 1.15972 0.83054 0.85386 0.87506 1.01523 0.94403 0.97738 0.30574 0.24725 0.27992 1.17439 0.81413 0.73612 0.52644 0.87822 0.82935 0.87677 0.12118 -0.03694 0.14424 1.17447 0.81390 0.75451 0.56347 0.78298 0.82967 0.95438 0.00444 0.18360 -0.07479 1.17449 0.81409 0.72925 0.82544 0.79193 0.95724 0.82958 0.12021 0.29925 0.13731 1.17446 0.81411 0.72643 0.82656 0.78774 0.84226 0.95409 0.14029 0.13098 0.25845 1.17439 0.81406 0.75608 0.55152 0.89136 0.78184 0.93920 0.05869 0.16803 0.13699 1.17440 0.81407 0.75850 0.53708 0.88585 0.78579 0.93833 0.04673 0.16971 0.11299 1.17442 0.81415 0.75823 0.52369 0.87656 0.78472 0.93974 0.03958 0.19429 0.09444 1.17443 0.81416 0.75907 0.52222 0.87950 0.78227 0.93879 0.05358 0.18359 0.09420 1.17444 0.81416 0.76037 0.52730 0.90637 0.78000 0.90850 0.16345 0.21373 -0.03378 0.50636 0.20431 0.48306 0.19499 0.50180 0.15546 0.50947 0.20800 0.50860 0.20977 0.50702 0.19610 0.50550 0.19906 0.50806 0.21489 0.51370 0.24265 0.51352 0.24253 0.51417 0.24588 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 25 26 Br Br S O O N C C C C C C C C C H H H H H H H H H H H -0.013476 0.011848 0.933391 -0.520112 -0.541623 -0.488732 -0.063889 0.013386 -0.678784 -0.655380 -0.272169 -0.223428 -0.199823 -0.201801 -0.214535 0.289331 0.321955 0.342739 0.282529 0.281634 0.296885 0.295447 0.277048 0.243652 0.243952 0.239955 0.00000 -9.31508205e-01 1.55137524e+00 -3.89298034e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3677 3.9432 -0.9895 4.7047 -101.3308 -133.3551 -111.3999 2.1574 -1.3595 -4.5038 14.0311 -17.9932 3.9620 2.1574 -1.3595 -4.5038 -262.8336 -40.2451 -26.3940 -63.6869 23.1458 -10.2790 -72.3412 -9.3050 -20.7376 -7.6940 -4772.4656 -1976.8232 -675.2054 -86.7425 -89.7839 -44.8463 -138.0521 -88.3380 -167.2060 -1078.3848 -813.4314 -452.3469 -75.9745 -42.8871 -18.7757 0 -978.6103261 3.755E-9 2.26E-5 10.4318098,-13.3774909,2.9456811,1.6039421,-1.0107334,-3.3484552 C01 [X(C9H11Br2N1O2S1)] -0.9315082 1.5513752 -0.389298 @ -0.000002554 0.000002781 -0.000005020 0.000020104 -0.000017686 -0.000010201 -0.000068117 0.000020746 0.000036361 0.000007719 -0.000005631 0.000008756 0.000006281 -0.000025431 -0.000047499 0.000046973 0.000021650 -0.000029426 -0.000084455 -0.000037741 0.000081611 0.000050147 0.000001260 -0.000017939 0.000046795 -0.000001506 -0.000048219 -0.000022782 0.000030370 -0.000007587 0.000002894 0.000000622 0.000010407 -0.000001478 -0.000007966 0.000009492 -0.000013927 0.000005290 0.000009561 0.000010283 -0.000000332 0.000010160 0.000001906 -0.000000160 -0.000003510 0.000000340 0.000011748 -0.000002735 -0.000002600 0.000015297 -0.000007228 -0.000007714 -0.000004886 0.000000455 -0.000003375 0.000000052 -0.000003073 0.000010989 -0.000006274 -0.000004548 0.000009531 -0.000000976 -0.000004304 -0.000004947 -0.000006307 0.000002450 0.000000735 0.000002179 0.000001918 -0.000003053 0.000001138 0.000007304 0.000000905 0.000001621 0.000004707 -0.000000599 0.000000141 0.000008106 345.9747999999999 AuxInfo=1/0/N:15,13,14,11,12,9,10,7,8,1,2,6,4,5,3/E:(2,3)(4,5)(6,7)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,13.1,14.1/rA:26BrBrSO1O1NCC3CCC3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s3;s6;s3;s1s7;s2s7;s8;s8;s11;s12;s13s14;s7;s6;s9;s9;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000275291 EM64L-G09RevD.01 26-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C9H11Br2NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 345.9747999999999 0 1 AuxInfo=1/0/N:15,13,14,11,12,9,10,7,8,1,2,6,4,5,3/E:(2,3)(4,5)(6,7)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,13.1,14.1/rA:26BrBrSO1O1NCC3CCC3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s3;s6;s3;s1s7;s2s7;s8;s8;s11;s12;s13s14;s7;s6;s9;s9;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7544.inp" -scrdir="/scratch/" chk=000275291-Freq.chk nprocshared=4 mem=3GB #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 000275291 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 79 79 32 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 31.9720718 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000265 0.000082 0.114480 0.033797 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.025098e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1069.4194834581 182 406 182 59 59 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 26 26 26 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 0 0 345.9747999999999 AuxInfo=1/0/N:15,13,14,11,12,9,10,7,8,1,2,6,4,5,3/E:(2,3)(4,5)(6,7)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,13.1,14.1/rA:26BrBrSO1O1NCC3CCC3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s3;s6;s3;s1s7;s2s7;s8;s8;s11;s12;s13s14;s7;s6;s9;s9;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.349902 0.000000 4.588200 4.718650 0.000000 5.025780 5.832097 1.624384 0.000000 4.658091 5.440059 1.638798 2.853693 0.000000 3.381799 3.363218 1.865041 2.750541 2.871501 0.000000 2.975933 2.954434 2.824507 4.039908 3.090315 1.481993 0.000000 6.143864 4.421918 1.886242 2.891170 2.831010 2.916786 3.699347 0.000000 2.033896 4.346953 3.497524 4.536969 3.199025 2.549797 1.547500 4.805135 0.000000 3.386074 2.018286 4.139707 5.209619 4.607134 2.459607 1.540310 4.669803 2.559138 0.000000 6.877326 4.877956 2.821256 4.034622 3.018484 3.895712 4.250493 1.403287 5.235889 5.242305 0.000000 6.814158 4.494534 2.834513 3.279986 4.121681 3.447558 4.459357 1.404007 5.736104 5.110419 2.483159 0.000000 8.153972 5.339739 4.137683 5.196032 4.426776 5.053812 5.385488 2.407150 6.497010 6.141820 1.414708 2.847826 0.000000 8.099629 4.994034 4.144942 4.638788 5.232666 4.718622 5.548536 2.405720 6.900968 6.029155 2.846041 1.413321 2.458800 0.000000 8.690379 5.388477 4.655306 5.437975 5.352248 5.387125 5.939551 2.769381 7.225196 6.486610 2.451593 2.452807 1.414219 1.415903 0.000000 3.932867 2.973779 2.817573 4.311277 2.775882 2.101378 1.109171 3.285148 2.126893 2.162965 3.495238 4.235666 4.583010 5.162920 5.304665 0.000000 2.867545 4.065690 2.358021 2.656072 3.373242 1.040210 2.119154 3.710015 2.712195 2.902667 4.795557 4.096471 5.977747 5.436815 6.240752 2.979777 0.000000 2.558819 5.119110 3.118455 4.112721 2.440076 2.797493 2.190504 4.605455 1.100420 3.513038 4.957016 5.686490 6.307275 6.888251 7.148754 2.472102 2.944745 0.000000 2.553462 4.564082 4.449300 5.599277 3.940616 3.502227 2.213305 5.570143 1.100969 2.799404 5.801945 6.545148 6.984859 7.606000 7.794596 2.506694 3.749710 1.818261 0.000000 3.588220 2.541639 4.980795 6.145544 5.160449 3.423372 2.191283 5.513560 2.711929 1.101358 5.889088 6.065689 6.757343 6.908795 7.217356 2.579790 3.839467 3.746781 2.497992 0.000000 3.117671 2.546123 4.508001 5.275772 5.188067 2.658670 2.207205 5.196750 2.997662 1.099072 5.978772 5.447659 6.892262 6.439968 7.091608 3.088594 2.729404 3.966692 3.370793 1.808119 0.000000 6.649893 5.262611 2.916788 4.270278 2.491416 4.068788 4.165134 2.173036 4.873590 5.318741 1.094846 3.461937 2.203138 3.940265 3.457871 3.303493 4.949036 4.455726 5.340672 5.824333 6.139398 0.000000 6.540684 4.616479 2.951860 2.946556 4.482706 3.290330 4.532806 2.180536 5.780267 5.085569 3.466229 1.093992 3.941598 2.194488 3.454211 4.575875 3.696426 5.790650 6.680036 6.129456 5.199601 4.350192 0.000000 8.866018 6.006984 4.995916 6.129903 4.995635 5.929182 6.073886 3.404836 7.084407 6.824695 2.174803 3.942573 1.094767 3.450362 2.181578 5.153687 6.883812 6.858296 7.449063 7.312953 7.664886 2.540057 5.036347 0.000000 8.776890 5.451813 5.007441 5.281304 6.224978 5.417545 6.327220 3.403533 7.730523 6.642303 3.940723 2.173150 3.449727 1.094694 2.182547 6.045812 6.037593 7.785176 8.456798 7.557028 6.931500 5.034937 2.527181 4.353497 0.000000 9.730766 6.083318 5.750524 6.495734 6.406375 6.431298 6.931427 3.864629 8.242912 7.369839 3.441382 3.441930 2.175775 2.177076 1.095249 6.263250 7.289279 8.195033 8.760153 8.055434 7.982496 4.365110 4.358829 2.508528 2.509095 0.000000 C9H11Br2NO2S 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 0 0 345.9747999999999 AuxInfo=1/0/N:15,13,14,11,12,9,10,7,8,1,2,6,4,5,3/E:(2,3)(4,5)(6,7)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,13.1,14.1/rA:26BrBrSO1O1NCC3CCC3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s3;s6;s3;s1s7;s2s7;s8;s8;s11;s12;s13s14;s7;s6;s9;s9;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3943406 0.1982323 0.1468108 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= 6555 NPrTT= 31692 LenC2= 6136 LenP2D= 19883. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 182 RedAO= T EigKep= 1.08D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 178 178 178 179 179 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -978.056295220794 -977.597280018118 0.459015202676 -978.058692986761 -0.461412968643 -978.224183223038 -0.165490236277 -978.590039995403 -0.365856772365 -978.584595267347 0.005444728056 -978.567347728602 0.017247538745 -978.609248383063 -0.041900654461 -978.610167654408 -0.000919271345 -978.610222980640 -0.000055326233 -978.610224960830 -0.000001980189 -978.610225487292 -0.000000526462 -978.610225532747 -0.000000045456 -978.610225536183 -0.000000003436 -978.610225536945 -0.000000000762 -978.610225536985 -0.000000000040 -978.610225537012 -0.000000000026 -978.610225537 17 9.570391228926e+02 -4.426576653855e+03 1.421507821967e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854137. IVT= 120454 IEndB= 120454 NGot= 402653184 MDV= 263863200 LenX= 263863200 LenY= 263829635 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652738 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141741633. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 8.96D-15 1.23D-09 XBig12= 3.27D+02 6.53D+00. AX will form 81 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.96D-15 1.23D-09 XBig12= 2.13D+02 3.34D+00. 78 vectors produced by pass 2 Test12= 8.96D-15 1.23D-09 XBig12= 5.27D-01 1.03D-01. 78 vectors produced by pass 3 Test12= 8.96D-15 1.23D-09 XBig12= 2.30D-04 1.54D-03. 63 vectors produced by pass 4 Test12= 8.96D-15 1.23D-09 XBig12= 4.38D-08 2.38D-05. 8 vectors produced by pass 5 Test12= 8.96D-15 1.23D-09 XBig12= 6.22D-12 2.08D-07. 3 vectors produced by pass 6 Test12= 8.96D-15 1.23D-09 XBig12= 1.27D-15 2.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 389 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.041 27.655 130.447 8.545 -2.151 139.525 346.798 65.043 241.259 22.519 -10.684 348.598 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1418.600S 2018-04-26T05:05:00.000+02:00 -88.31394 -18.77776 -18.77715 -14.04725 -9.98908 -9.97284 -9.97217 -9.97205 -9.94632 -9.94560 -9.94040 -9.94012 -9.93970 -7.90495 -5.92470 -5.92336 -5.92200 -0.98820 -0.89267 -0.86312 -0.81647 -0.77156 -0.75869 -0.72769 -0.71221 -0.69981 -0.64362 -0.63178 -0.58312 -0.57079 -0.55810 -0.50890 -0.48284 -0.46446 -0.44887 -0.44131 -0.43323 -0.42331 -0.42080 -0.41184 -0.40677 -0.39161 -0.38758 -0.36044 -0.35109 -0.34975 -0.33885 -0.33605 -0.27961 -0.26979 -0.26535 -0.26249 -0.26057 -0.25985 -0.25307 -0.25258 -0.24929 -0.24757 -0.23305 -0.09847 -0.08951 -0.07161 -0.06970 -0.06542 -0.03304 -0.01411 0.00154 0.01940 0.02487 0.04423 0.04789 0.05078 0.05359 0.07064 0.07587 0.09504 0.10948 0.11076 0.11367 0.11932 0.12483 0.13484 0.13765 0.14720 0.15260 0.15967 0.17345 0.19389 0.20147 0.21762 0.23473 0.24755 0.25734 0.27280 0.27878 0.28786 0.29743 0.30882 0.31303 0.31451 0.32535 0.33131 0.33503 0.34421 0.35232 0.35730 0.37268 0.37827 0.38450 0.38781 0.39973 0.40927 0.41578 0.43091 0.43736 0.44256 0.45218 0.45675 0.46893 0.47568 0.48655 0.50552 0.52364 0.52936 0.55911 0.56761 0.58255 0.58744 0.59802 0.62669 0.62899 0.64829 0.68344 0.70240 0.70954 0.75659 0.75975 0.79624 0.82516 0.84515 0.86389 0.88554 0.90238 0.91397 0.94618 0.95839 0.96501 1.00016 1.01221 1.03098 1.06035 1.08782 1.10505 1.13036 1.14191 1.17837 1.21557 1.24855 1.30293 1.31417 1.40031 1.45799 1.57150 5.05479 5.07468 5.13543 5.93063 6.88794 7.39314 22.25419 22.43119 22.49925 22.52407 22.56165 22.59340 22.60433 22.64127 22.73942 31.43608 41.42035 41.43703 191.63394 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 25 26 Br Br S O O N C C C C C C C C C H H H H H H H H H H H -0.013449 0.011797 0.933347 -0.520096 -0.541619 -0.488751 -0.063972 0.013641 -0.678637 -0.655440 -0.272271 -0.223558 -0.199869 -0.201769 -0.214549 0.289345 0.321963 0.342715 0.282517 0.281652 0.296915 0.295461 0.277077 0.243668 0.243929 0.239950 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 Br S O O N C C C C C C C C C -0.013449 0.011797 0.933347 -0.520096 -0.541619 -0.166788 0.225373 0.013641 -0.053404 -0.076872 0.023191 0.053520 0.043799 0.042160 0.025401 0.00000 1.02827530e+00 1.37060875e+00 6.99229771e-01 2.13041293e+02 2.76547892e+01 1.30446575e+02 8.54511826e+00 -2.15145731e+00 1.39525110e+02 -8.9408 -6.3170 -0.4489 -0.0011 0.0011 0.0016 6.1084 21.6794 27.0275 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 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|A|A|A|A|A|A -6.4257 21.5959 27.0062 49.8856 53.9255 72.3014 125.4528 139.2909 151.9953 171.8861 218.3608 247.0340 266.1816 284.1170 320.0269 362.1275 396.2643 402.4792 443.0460 464.5155 494.1313 505.4333 571.7878 601.5037 654.2342 682.0922 687.7421 760.1161 796.1146 802.8943 838.5187 845.9348 877.6205 918.8527 932.8481 945.6461 976.9031 983.1120 1006.2846 1008.2998 1031.4733 1039.3156 1046.3369 1077.7148 1166.6133 1173.6139 1178.6590 1180.4935 1200.4150 1242.7871 1272.5016 1299.6225 1303.9080 1377.9643 1384.7306 1436.3034 1437.9416 1443.8913 1452.3395 1576.6027 1604.7844 2995.6477 3052.9407 3059.0266 3139.8885 3144.6505 3149.6647 3150.6157 3159.6198 3169.1315 3178.2643 3345.5412 7.1829 10.5533 4.6544 13.1966 5.8653 10.1862 6.3043 8.1761 5.1157 5.6116 4.7415 8.3352 7.5327 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