Gaussian 09 GINC-KIMIK2099 CBGUSER 000017518 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 316.43969999999996 0 1 AuxInfo=1/0/N:16,17,18,13,14,15,1,2,3,10,11,12,4,7,5,8,6,9/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15,16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.1,14.1,15.1,16.1,17.1,18.1/rA:18ClClClO1O1O1O1O1O1NNNC3C3C3C3C3C3/rB:;;;;;;;;s4s7;s5s8;s6s9;s10;s11;s12;s1s13s14;s2s13s15;s3s14s15;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18236.inp" -scrdir="/scratch/" chk=000017518.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000017518 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 35 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 3 3 3 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 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 1 2 3 4 5 6 7 8 9 10 11 12 13 13 14 14 15 15 16 17 18 10 11 12 10 11 12 13 14 15 16 17 16 18 17 18 1.741 1.7409 1.7408 1.2504 1.2504 1.2506 1.2505 1.2505 1.2506 1.4288 1.4289 1.4287 1.3948 1.395 1.3949 1.3949 1.3949 1.395 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 7 5 5 8 6 6 9 10 10 16 11 11 16 12 12 17 1 1 13 2 2 13 3 3 14 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 13 13 8 14 14 9 15 15 16 17 17 16 18 18 17 18 18 13 14 14 13 15 15 14 15 15 122.739 118.6294 118.6316 122.7424 118.6305 118.6271 122.7356 118.6338 118.6305 119.9909 120.0054 120.0036 119.9823 120.0067 120.011 120.0089 119.9979 119.9932 119.9982 120.0085 119.9933 120.0034 119.9935 120.0031 120.0133 119.9909 119.9958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 7 7 5 5 8 8 6 6 9 9 10 10 17 17 10 10 16 16 11 11 18 18 11 11 16 16 12 12 18 18 12 12 17 17 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 18 18 18 18 17 17 17 17 18 18 18 18 16 17 16 17 16 18 16 18 17 18 17 18 1 14 1 14 2 15 2 15 1 13 1 13 3 15 3 15 2 13 2 13 3 14 3 14 -0.0076 179.9786 179.9801 -0.0337 -0.0064 -179.9737 179.9842 0.0168 -0.0029 179.9834 179.9796 -0.0342 -0.0214 179.9862 179.9924 0.0 0.0147 -179.9815 -179.9991 0.0047 0.0355 -179.9721 -179.9971 -0.0047 -0.0165 179.9721 -179.9839 0.0047 -0.0147 179.9815 179.9991 -0.0047 0.0024 -179.9862 179.9886 0.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 91 108 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 18 18 18 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= 7260 NPrTT= 36960 LenC2= 6130 LenP2D= 19743. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 8.57D-05 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.01260 0.01348 0.01651 0.01892 0.01910 0.01948 0.02138 0.02192 0.02266 0.02330 0.02541 0.07666 0.09109 0.10870 0.14965 0.20126 0.24578 0.24805 0.24903 0.24949 0.25000 0.25074 0.25136 0.25248 0.25333 0.26634 0.27722 0.29814 0.31214 0.31382 0.32749 0.36346 0.41225 0.42071 0.42873 0.44913 0.46177 0.49702 0.50103 0.54069 0.81764 0.82908 0.83004 0.83082 0.83651 0.88358 0.94776 RFO step: Lambda=-8.06987768D-07. 1 2 3 0.00248933 0.00000467 0.00000000 0.00000433 0.00000076 0.00000076 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.38647 3.38673 3.38658 2.42355 2.42338 2.42315 2.42339 2.42364 2.42369 2.82245 2.82217 2.82246 2.66141 2.66168 2.66155 2.66150 2.66164 2.66166 2.21225 2.03559 2.03535 2.21239 2.03589 2.03491 2.21210 2.03603 2.03505 2.08681 2.08406 2.11231 2.08578 2.08483 2.11258 2.08537 2.08602 2.11180 2.10355 2.10343 2.07620 2.10266 2.10368 2.07685 2.10280 2.10376 2.07663 -1.51515 1.62617 1.62729 -1.51457 1.62068 -1.52131 -1.52136 1.61984 -1.54392 1.59902 1.59720 -1.54305 -0.00293 3.13977 3.13894 -0.00156 0.00134 -3.13986 -3.14053 0.00146 0.00086 3.14135 -3.14033 0.00016 -0.00007 -3.13991 3.14113 0.00128 0.00179 -3.14020 -3.14117 0.00003 -0.00100 3.13884 -3.14122 -0.00138 0.00002 0.00003 0.00003 -0.00015 -0.00011 0.00000 -0.00004 -0.00017 -0.00018 0.00003 0.00008 -0.00001 -0.00003 0.00000 -0.00006 -0.00001 -0.00009 -0.00011 -0.00009 -0.00002 0.00011 -0.00009 -0.00002 0.00011 0.00001 -0.00001 0.00001 -0.00025 0.00031 -0.00006 -0.00010 0.00016 -0.00006 0.00000 -0.00010 0.00009 -0.00004 -0.00005 0.00009 0.00022 -0.00019 -0.00003 0.00015 -0.00012 -0.00002 0.00003 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00004 0.00004 0.00001 0.00001 0.00002 0.00002 0.00003 0.00001 0.00003 0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 -0.00012 -0.00011 -0.00005 0.00000 0.00008 -0.00004 -0.00020 -0.00020 -0.00012 0.00023 0.00001 0.00020 0.00003 -0.00004 -0.00008 -0.00012 -0.00014 0.00000 -0.00003 -0.00036 0.00039 -0.00003 -0.00032 0.00036 0.00000 0.00004 -0.00004 -0.00092 0.00088 0.00004 -0.00045 0.00059 -0.00013 0.00000 -0.00027 0.00027 -0.00019 0.00005 0.00013 0.00041 -0.00016 -0.00025 0.00024 -0.00019 -0.00005 0.00311 0.00312 0.00307 0.00308 -0.00630 -0.00621 -0.00649 -0.00640 0.00317 0.00335 0.00304 0.00323 0.00055 0.00102 0.00054 0.00101 -0.00063 -0.00042 -0.00062 -0.00041 -0.00021 -0.00068 -0.00030 -0.00077 0.00036 -0.00016 0.00045 -0.00006 -0.00005 -0.00026 -0.00024 -0.00045 -0.00002 0.00050 0.00016 0.00069 0.00016 0.00012 0.00010 -0.00007 -0.00007 0.00003 0.00002 -0.00011 -0.00010 -0.00003 0.00014 -0.00003 0.00005 -0.00009 -0.00002 -0.00008 0.00003 -0.00016 -0.00018 0.00016 0.00001 -0.00011 0.00006 0.00005 0.00004 -0.00011 0.00007 0.00000 0.00020 -0.00019 0.00002 0.00000 -0.00002 0.00006 -0.00012 0.00006 0.00023 -0.00035 0.00013 0.00021 -0.00028 0.00008 0.00003 0.00002 -0.00005 0.00122 0.00123 0.00101 0.00103 0.00097 0.00088 0.00195 0.00186 0.00022 -0.00008 0.00040 0.00010 0.00069 -0.00019 0.00068 -0.00021 -0.00029 -0.00002 -0.00028 0.00000 -0.00053 0.00036 -0.00044 0.00045 -0.00009 -0.00038 -0.00018 -0.00047 -0.00005 -0.00032 0.00026 -0.00002 0.00026 0.00055 -0.00004 0.00025 0.00004 0.00000 0.00005 -0.00007 0.00001 -0.00001 -0.00018 -0.00031 -0.00023 0.00019 0.00016 0.00017 0.00008 -0.00013 -0.00010 -0.00020 -0.00011 -0.00015 -0.00021 -0.00020 0.00041 -0.00015 -0.00026 0.00041 0.00004 -0.00008 0.00004 -0.00092 0.00108 -0.00016 -0.00044 0.00059 -0.00015 0.00007 -0.00040 0.00033 0.00004 -0.00030 0.00026 0.00061 -0.00044 -0.00018 0.00027 -0.00016 -0.00010 0.00433 0.00435 0.00408 0.00411 -0.00534 -0.00534 -0.00454 -0.00454 0.00338 0.00327 0.00344 0.00333 0.00124 0.00083 0.00122 0.00080 -0.00092 -0.00044 -0.00090 -0.00041 -0.00074 -0.00032 -0.00074 -0.00032 0.00028 -0.00053 0.00028 -0.00053 -0.00010 -0.00058 0.00002 -0.00047 0.00024 0.00105 0.00012 0.00093 3.38650 3.38673 3.38663 2.42348 2.42339 2.42314 2.42321 2.42333 2.42346 2.82264 2.82233 2.82263 2.66150 2.66155 2.66146 2.66130 2.66153 2.66151 2.21204 2.03539 2.03575 2.21224 2.03563 2.03532 2.21214 2.03595 2.03509 2.08589 2.08514 2.11216 2.08534 2.08542 2.11243 2.08543 2.08562 2.11213 2.10359 2.10314 2.07646 2.10328 2.10324 2.07667 2.10307 2.10359 2.07652 -1.51082 1.63052 1.63137 -1.51046 1.61534 -1.52664 -1.52590 1.61530 -1.54054 1.60229 1.60064 -1.53971 -0.00168 3.14059 3.14016 -0.00075 0.00042 -3.14029 -3.14143 0.00105 0.00012 3.14103 -3.14107 -0.00016 0.00021 -3.14044 3.14140 0.00075 0.00170 -3.14078 -3.14115 -0.00044 -0.00076 3.13989 -3.14109 -0.00045 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000311 0.000081 0.009720 0.002490 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.464349e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 4 5 6 7 8 9 10 11 12 13 13 14 14 15 15 16 17 18 10 11 12 10 11 12 13 14 15 16 17 16 18 17 18 1.792 1.7922 1.7921 1.2825 1.2824 1.2823 1.2824 1.2825 1.2826 1.4936 1.4934 1.4936 1.4084 1.4085 1.4084 1.4084 1.4085 1.4085 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 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 4 4 7 5 5 8 6 6 9 10 10 16 11 11 16 12 12 17 1 1 13 2 2 13 3 3 14 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 13 13 8 14 14 9 15 15 16 17 17 16 18 18 17 18 18 13 14 14 13 15 15 14 15 15 126.7526 116.6306 116.6168 126.7605 116.6476 116.5918 126.7441 116.6558 116.6 119.5655 119.4079 121.0266 119.5064 119.4518 121.0418 119.4827 119.5201 120.9971 120.5244 120.5178 118.9578 120.4736 120.5318 118.9945 120.4814 120.5365 118.982 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 4 4 7 7 5 5 8 8 6 6 9 9 10 10 17 17 10 10 16 16 11 11 18 18 11 11 16 16 12 12 18 18 12 12 17 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 18 18 18 18 17 17 17 17 18 18 18 16 17 16 17 16 18 16 18 17 18 17 18 1 14 1 14 2 15 2 15 1 13 1 13 3 15 3 15 2 13 2 13 3 14 3 -86.8119 93.1728 93.2368 -86.7785 92.858 -87.1645 -87.1676 92.8099 -88.4602 91.6172 91.5126 -88.41 -0.1678 179.8953 179.8478 -0.0891 0.0766 -179.9006 -179.9389 0.0839 0.0494 179.9863 -179.9278 0.0091 -0.0039 -179.9035 179.9733 0.0736 0.1028 -179.92 -179.9757 0.0014 -0.0571 179.8424 -179.9786 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 316.43969999999996 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2.785431 2.784983 4.608792 2.364895 4.507351 4.484364 2.364648 4.475673 4.499282 1.493575 3.794281 3.794692 0.000000 2.785403 4.608561 2.784937 4.474608 2.364910 4.502031 4.510087 2.364316 4.482275 3.794924 1.493430 3.794817 2.426504 0.000000 4.609300 2.785757 2.785760 4.507862 4.476781 2.365043 4.474024 4.505463 2.364573 3.794057 3.794123 1.493580 2.427126 2.426895 0.000000 1.792040 4.102725 4.102831 3.208543 3.253686 5.019877 3.256984 3.209854 5.016742 2.507996 2.507180 4.310840 1.408359 1.408434 2.817261 0.000000 4.103097 1.792179 4.103135 3.254751 5.018180 3.220246 3.205929 5.016219 3.242859 2.506108 4.309811 2.507050 1.408502 2.816382 1.408480 2.451994 0.000000 4.103107 4.103168 1.792101 5.016918 3.209723 3.244708 5.018470 3.251927 3.219822 4.310264 2.506459 2.507535 2.816692 1.408405 1.408491 2.452158 2.451733 0.000000 0.3391633 0.3388742 0.1851429 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= 191 191 191 191 191 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 7260 NPrTT= 36960 LenC2= 6068 LenP2D= 19359. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.71D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 195 195 195 195 195 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -2222.12356601586 -2222.15775429490 -0.034188279036 -2221.67281818019 0.484936114712 -2221.35551515494 0.317303025246 -2221.33387768131 0.021637473635 -2222.66691265055 -1.333034969242 -2222.43666478171 0.230247868838 -2222.70764994450 -0.270985162791 -2222.75086556419 -0.043215619687 -2222.75126059529 -0.000395031100 -2222.75293618015 -0.001675584864 -2222.75328599724 -0.000349817088 -2222.75329680155 -0.000010804305 -2222.75329706861 -0.000000267068 -2222.75346400967 -0.000166941054 -2222.75346319554 0.000000814130 -2222.75346315111 0.000000044428 -2222.75346436016 -0.000001209045 -2222.75346467571 -0.000000315555 -2222.75346468224 -0.000000006533 -2222.75346468670 -0.000000004452 -2222.75346468695 -0.000000000256 -2222.75346468696 -0.000000000009 -2222.75346468693 0.000000000036 -2222.75346468696 -0.000000000030 -2222.75346469 25 2.218015542147e+03 -8.891349413268e+03 2.632696334860e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223078255. IVT= 146290 IEndB= 146290 NGot= 2818572288 MDV= 2599801494 LenX= 2599801494 LenY= 2599759437 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.93212907e-06 -5.17419762e-04 -7.33864115e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 17 17 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 0.030330467 -0.002076717 -0.000031730 -0.013415689 0.027422166 -0.000010161 -0.016813426 -0.025259339 -0.000001900 0.045304685 0.015511756 0.000049678 0.042905862 -0.021452370 0.000021468 -0.035978481 0.031361273 0.000048349 -0.002979372 0.047708041 -0.000009751 -0.009234461 -0.047064986 -0.000004303 -0.039885059 -0.026199976 -0.000011270 0.005771098 0.008755513 -0.000031884 0.004452154 -0.009313584 0.000001093 -0.010525142 0.000648268 -0.000042904 -0.009089278 -0.013316779 0.000012191 -0.007139590 0.014430964 0.000017616 0.016245915 -0.001160412 0.000008938 0.012128443 -0.000862982 -0.000023557 -0.005291532 0.010904501 0.000003515 -0.006786595 -0.010035336 0.000004612 0.047708041 0.018290580 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2222.86937406982 -2222.86947084991 -0.000096780096 -2222.86941483480 0.000056015112 -2222.86947055622 -0.000055721420 -2222.86947330161 -0.000002745386 -2222.86947387424 -0.000000572639 -2222.86947393775 -0.000000063510 -2222.86947393859 -0.000000000832 -2222.86947393861 -0.000000000025 -2222.86947393867 -0.000000000062 -2222.86947393873 -0.000000000061 -2222.86947394 11 2.215743681576e+03 -8.745013020834e+03 2.560158735094e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223078255. IVT= 146290 IEndB= 146290 NGot= 2818572288 MDV= 2599801494 LenX= 2599801494 LenY= 2599759437 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= 20910 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 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 -100.782461 -100.782449 -100.782448 -18.861542 -18.861529 -18.861485 -18.861485 -18.861478 -18.861477 -14.270418 -14.270386 -14.270376 -10.066845 -10.066828 -10.066803 -10.053390 -10.053352 -10.053329 -9.260988 -9.260978 -9.260950 -7.087779 -7.087768 -7.087765 -7.072556 -7.072542 -7.072541 -7.072001 -7.071988 -7.071986 -1.171536 -1.171269 -1.171240 -1.017632 -1.017617 -1.017602 -0.933462 -0.882295 -0.882270 -0.825173 -0.809865 -0.809820 -0.730229 -0.696582 -0.696458 -0.602329 -0.602326 -0.586885 -0.549579 -0.533308 -0.533283 -0.509338 -0.505731 -0.505711 -0.503377 -0.497042 -0.497001 -0.479293 -0.456409 -0.452024 -0.452018 -0.394909 -0.394898 -0.346245 -0.346193 -0.336055 -0.334686 -0.325800 -0.325783 -0.323469 -0.318863 -0.318848 -0.314187 -0.304006 -0.303980 -0.293656 -0.281168 -0.281160 -0.184999 -0.184989 -0.178550 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 0.74387 1.22395 0.97553 1.00894 1.10392 0.92662 1.77989 1.80405 1.80254 0.22891 0.22633 0.22699 0.63494 0.94978 0.92410 0.49648 0.89573 0.92478 0.74387 1.22395 0.97553 1.00894 1.10390 0.92663 1.79938 1.78436 1.80275 0.22684 0.22844 0.22696 0.88881 0.69317 0.92680 0.81890 0.57004 0.92800 0.74387 1.22395 0.97553 1.00894 1.10392 0.92662 1.79667 1.78727 1.80254 0.22712 0.22813 0.22699 0.85363 0.73104 0.92415 0.77390 0.61819 0.92486 1.13283 0.85869 1.00243 0.92301 1.06484 1.19141 1.00735 0.33804 0.36909 0.23841 1.13283 0.85869 1.00244 0.92298 1.05644 1.23648 0.97070 0.34740 0.38102 0.21693 1.13283 0.85869 1.00243 0.92292 1.31071 1.01262 0.94039 0.40207 0.34318 0.20000 1.13283 0.85869 1.00242 0.92302 1.12224 1.20178 0.93964 0.37080 0.37441 0.20014 1.13283 0.85869 1.00243 0.92301 1.07363 1.21903 0.97091 0.35684 0.37159 0.21714 1.13283 0.85869 1.00245 0.92298 1.24071 1.01662 1.00620 0.36276 0.34554 0.23728 1.15964 0.83055 0.88978 0.66006 0.98246 0.98514 0.94639 0.27600 0.22610 0.06472 1.15964 0.83055 0.88977 0.66012 0.98237 0.98579 0.94586 0.29547 0.20945 0.06193 1.15964 0.83055 0.88978 0.66012 0.98648 0.98128 0.94625 0.18175 0.32144 0.06360 1.17429 0.81392 0.76224 0.25237 0.88236 0.83311 0.87860 -0.38092 -0.22902 0.18038 1.17429 0.81392 0.76226 0.25221 0.89669 0.81777 0.87970 -0.42708 -0.18002 0.17722 1.17429 0.81392 0.76223 0.25245 0.79384 0.92150 0.87869 -0.10087 -0.50817 0.18028 1.17436 0.81393 0.73297 0.80931 0.80355 0.92803 0.84106 -0.00556 0.34061 0.24485 1.17436 0.81393 0.73307 0.80870 0.90335 0.82690 0.84223 0.27205 0.05926 0.24762 1.17436 0.81393 0.73302 0.80898 0.88966 0.84186 0.84106 0.23371 0.10084 0.24486 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl O O O O O O N N N C C C C C C 0.122641 0.122738 0.122685 -0.126104 -0.125911 -0.125839 -0.125965 -0.126112 -0.126070 -0.020859 -0.020971 -0.020893 0.832646 0.833032 0.831842 -0.683121 -0.681463 -0.682274 0.00000 1.83206657e-03 -1.26106848e-03 1.44220960e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0047 -0.0032 0.0037 0.0067 -131.0876 -131.1234 -128.8262 0.0262 0.1695 0.2001 -0.7418 -0.7777 1.5195 0.0262 0.1695 0.2001 56.0728 11.8151 0.0364 -56.4345 -11.3364 -4.7131 0.3182 -0.4770 4.7376 3.2939 -3122.1667 -3139.2048 -406.4747 4.4739 114.2177 6.2219 65.5254 133.3819 69.2196 -1043.7024 -619.3772 -624.8868 15.5182 39.3732 3.5053 0 -2222.8694739 6.083E-9 7.69E-5 -0.5515408,-0.5781736,1.1297144,0.0194867,0.1260066,0.1487712 C01 [X(C6Cl3N3O6)] 0.0018321 -0.0012611 0.0014422 @ 0.000019299 -0.000004247 0.000029192 -0.000117538 -0.000025135 0.000036879 -0.000083277 0.000022343 0.000000480 -0.000018763 -0.000050767 -0.000139670 -0.000003830 0.000021430 -0.000115253 0.000008544 0.000010283 0.000008908 0.000041017 0.000049187 0.000066934 0.000033040 0.000022613 0.000184043 0.000092032 -0.000006384 0.000157030 0.000146989 -0.000088475 -0.000006687 0.000065397 -0.000090730 -0.000135615 -0.000089840 -0.000028758 -0.000152072 -0.000161876 0.000086975 0.000060121 -0.000052764 0.000054204 0.000054006 0.000097645 0.000042121 0.000000352 -0.000074351 0.000011277 -0.000014339 0.000085428 -0.000105353 -0.000024120 0.000012849 0.000079414 -0.000010188 316.43969999999996 AuxInfo=1/0/N:16,17,18,13,14,15,1,2,3,10,11,12,4,7,5,8,6,9/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15,16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.1,14.1,15.1,16.1,17.1,18.1/rA:18ClClClO1O1O1O1O1O1NNNC3C3C3C3C3C3/rB:;;;;;;;;s4s7;s5s8;s6s9;s10;s11;s12;s1s13s14;s2s13s15;s3s14s15;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2122 CBGUSER 000017518 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6Cl3N3O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 316.43969999999996 0 1 AuxInfo=1/0/N:16,17,18,13,14,15,1,2,3,10,11,12,4,7,5,8,6,9/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15,16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.1,14.1,15.1,16.1,17.1,18.1/rA:18ClClClO1O1O1O1O1O1NNNC3C3C3C3C3C3/rB:;;;;;;;;s4s7;s5s8;s6s9;s10;s11;s12;s1s13s14;s2s13s15;s3s14s15;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20533.inp" -scrdir="/scratch/" chk=000017518-Freq.chk nprocshared=8 mem=21GB #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 000017518 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 35 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 3 3 3 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 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| 0.000212 0.000086 0.099449 0.028131 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.462686e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1746.2411750224 204 468 204 78 78 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.43969999999996 AuxInfo=1/0/N:16,17,18,13,14,15,1,2,3,10,11,12,4,7,5,8,6,9/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15,16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.1,14.1,15.1,16.1,17.1,18.1/rA:18ClClClO1O1O1O1O1O1NNNC3C3C3C3C3C3/rB:;;;;;;;;s4s7;s5s8;s6s9;s10;s11;s12;s1s13s14;s2s13s15;s3s14s15;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.555569 0.000000 5.555447 5.556923 0.000000 3.490783 3.584250 6.773896 0.000000 3.582938 6.775550 3.490609 6.008006 0.000000 6.777686 3.512628 3.563765 6.025015 6.000690 0.000000 3.588567 3.482247 6.775653 2.292931 6.489004 6.384864 0.000000 3.492357 6.773143 3.578932 6.376035 2.293049 6.472208 6.015942 0.000000 6.772990 3.562130 3.514128 6.473654 6.389761 2.292797 5.990787 6.018175 0.000000 3.065280 3.060474 6.102365 1.282488 5.663235 5.622175 1.282401 5.612738 5.648877 0.000000 3.063723 6.101990 3.061508 5.609491 1.282398 5.652549 5.667042 1.282534 5.621046 5.014811 0.000000 6.102876 3.063715 3.064682 5.663714 5.612714 1.282275 5.606593 5.659884 1.282560 5.012723 5.013586 0.000000 2.785431 2.784982 4.608792 2.364895 4.507350 4.484364 2.364648 4.475673 4.499282 1.493575 3.794281 3.794692 0.000000 2.785402 4.608560 2.784937 4.474608 2.364909 4.502031 4.510087 2.364316 4.482275 3.794924 1.493430 3.794817 2.426504 0.000000 4.609300 2.785757 2.785760 4.507862 4.476781 2.365043 4.474023 4.505463 2.364572 3.794057 3.794124 1.493580 2.427126 2.426895 0.000000 1.792040 4.102725 4.102831 3.208544 3.253686 5.019878 3.256984 3.209854 5.016743 2.507996 2.507180 4.310840 1.408360 1.408434 2.817262 0.000000 4.103097 1.792179 4.103135 3.254752 5.018179 3.220245 3.205929 5.016219 3.242858 2.506109 4.309811 2.507049 1.408502 2.816381 1.408480 2.451994 0.000000 4.103106 4.103169 1.792101 5.016918 3.209722 3.244708 5.018469 3.251927 3.219822 4.310265 2.506459 2.507535 2.816692 1.408405 1.408492 2.452158 2.451732 0.000000 C6Cl3N3O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.43969999999996 AuxInfo=1/0/N:16,17,18,13,14,15,1,2,3,10,11,12,4,7,5,8,6,9/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15,16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.1,14.1,15.1,16.1,17.1,18.1/rA:18ClClClO1O1O1O1O1O1NNNC3C3C3C3C3C3/rB:;;;;;;;;s4s7;s5s8;s6s9;s10;s11;s12;s1s13s14;s2s13s15;s3s14s15;/rC:;;;;;;;;;;;;;;;;;; 0.3391633 0.3388742 0.1851429 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= 7260 NPrTT= 36960 LenC2= 6068 LenP2D= 19359. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.71D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 195 195 195 195 195 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -2222.19647982678 -2222.36789488509 -0.171415058310 -2222.67605383259 -0.308158947500 -2220.36855745853 2.307496374057 -2222.66552394305 -2.296966484522 -2222.84278931449 -0.177265371439 -2222.84729283092 -0.004503516431 -2222.86529564575 -0.018002814832 -2222.86907143784 -0.003775792090 -2222.86918984746 -0.000118409620 -2222.86923373892 -0.000043891459 -2222.86923614375 -0.000002404822 -2222.86944795360 -0.000211809853 -2222.86944781011 0.000000143489 -2222.86944651045 0.000001299656 -2222.86944794144 -0.000001430986 -2222.86944823685 -0.000000295414 -2222.86944823843 -0.000000001573 -2222.86944824050 -0.000000002074 -2222.86944824069 -0.000000000193 -2222.86944824068 0.000000000015 -2222.86944824072 -0.000000000041 -2222.86944824 22 2.215743839250e+03 -8.745013385305e+03 2.560158922792e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078579. IVT= 146614 IEndB= 146614 NGot= 2818572288 MDV= 2599801170 LenX= 2599801170 LenY= 2599759113 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 2818571900 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222937879. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 1.72D-14 1.75D-09 XBig12= 5.24D+02 1.17D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.72D-14 1.75D-09 XBig12= 7.40D+02 4.02D+00. 54 vectors produced by pass 2 Test12= 1.72D-14 1.75D-09 XBig12= 3.31D+00 3.47D-01. 54 vectors produced by pass 3 Test12= 1.72D-14 1.75D-09 XBig12= 5.05D-03 1.15D-02. 54 vectors produced by pass 4 Test12= 1.72D-14 1.75D-09 XBig12= 2.89D-06 3.30D-04. 37 vectors produced by pass 5 Test12= 1.72D-14 1.75D-09 XBig12= 8.49D-10 3.30D-06. 4 vectors produced by pass 6 Test12= 1.72D-14 1.75D-09 XBig12= 1.25D-13 5.97D-08. 2 vectors produced by pass 7 Test12= 1.72D-14 1.75D-09 XBig12= 5.22D-16 5.12D-09. InvSVY: IOpt=1 It= 1 EMax= 4.11D-15 Solved reduced A of dimension 313 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.662 0.006 171.548 -0.315 -0.021 100.585 325.458 -0.023 325.264 -2.774 -0.091 386.119 (Enter /mnt/data/applications/G09/g09/l716.exe) PT819.500S 2017-04-22T18:01:58.000+02:00 -100.78246 -100.78246 -100.78242 -18.86155 -18.86153 -18.86149 -18.86149 -18.86148 -18.86148 -14.27042 -14.27039 -14.27038 -10.06685 -10.06683 -10.06680 -10.05339 -10.05336 -10.05333 -9.26099 -9.26097 -9.26093 -7.08778 -7.08777 -7.08774 -7.07255 -7.07255 -7.07251 -7.07200 -7.07199 -7.07196 -1.17154 -1.17127 -1.17124 -1.01764 -1.01762 -1.01760 -0.93346 -0.88229 -0.88227 -0.82517 -0.80987 -0.80982 -0.73023 -0.69659 -0.69646 -0.60233 -0.60233 -0.58689 -0.54958 -0.53331 -0.53328 -0.50933 -0.50573 -0.50571 -0.50338 -0.49704 -0.49700 -0.47929 -0.45641 -0.45202 -0.45201 -0.39491 -0.39489 -0.34625 -0.34618 -0.33605 -0.33468 -0.32580 -0.32578 -0.32347 -0.31886 -0.31885 -0.31419 -0.30401 -0.30398 -0.29366 -0.28117 -0.28116 -0.18500 -0.18499 -0.17855 -0.13998 -0.13993 -0.13121 -0.07222 -0.07218 -0.01012 0.00275 0.03108 0.03120 0.09054 0.09070 0.09206 0.17405 0.17424 0.17873 0.17878 0.17961 0.19166 0.19168 0.20467 0.27430 0.27441 0.27526 0.27973 0.27980 0.28813 0.28824 0.29318 0.29598 0.31267 0.35662 0.35677 0.36417 0.36908 0.36936 0.42620 0.44030 0.44038 0.46457 0.47047 0.47053 0.47259 0.47277 0.47464 0.49973 0.51259 0.54575 0.54579 0.54997 0.60036 0.60357 0.60471 0.60534 0.61141 0.61242 0.62250 0.64815 0.65944 0.65958 0.66239 0.66306 0.68134 0.70137 0.70203 0.70490 0.70584 0.71495 0.72747 0.73546 0.73605 0.74959 0.76223 0.76241 0.85733 0.85776 0.87127 0.89110 0.89138 0.94090 1.02039 1.02057 1.02602 1.16804 1.16845 1.28083 1.28128 1.30756 1.56944 1.62053 1.63691 1.63718 1.64242 1.64348 5.81444 5.81449 5.82588 5.82706 5.84449 5.84454 5.85503 5.85506 5.85935 8.70220 8.82588 8.82603 22.12154 22.46872 22.46885 22.57785 22.57805 22.72611 31.22364 31.27630 31.27651 41.41088 41.43645 41.43655 41.45610 41.47249 41.47268 217.59745 217.74123 217.74139 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl O O O O O O N N N C C C C C C 0.122609 0.122679 0.122563 -0.126098 -0.125923 -0.125811 -0.125958 -0.126122 -0.126066 -0.020856 -0.020951 -0.020934 0.832471 0.832939 0.831730 -0.682975 -0.681373 -0.681923 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 17 18 Cl Cl Cl O O O O O O N N N C C C C C C 0.122609 0.122679 0.122563 -0.126098 -0.125923 -0.125811 -0.125958 -0.126122 -0.126066 -0.020856 -0.020951 -0.020934 0.832471 0.832939 0.831730 -0.682975 -0.681373 -0.681923 0.00000 1.53602765e-03 -1.50470039e-03 -1.45267230e-03 1.71661871e+02 5.90227100e-03 1.71547723e+02 -3.15251471e-01 -2.14529299e-02 1.00585193e+02 -5.7739 -0.0017 0.0009 0.0024 2.0424 4.7423 11.9432 20.0973 22.5373 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 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 11.6429 19.9715 22.3279 57.6284 57.9207 70.9136 118.0936 131.4030 131.6673 154.8198 178.8975 179.1346 203.1458 203.2634 283.0438 283.1099 289.6649 358.8442 421.0684 444.8339 445.0003 457.4357 543.4873 543.6633 667.1053 668.2473 673.6574 674.9445 702.2370 734.1418 749.9154 750.0985 774.7174 891.2835 891.3658 1086.9650 1193.7614 1217.8875 1218.1156 1241.0576 1345.7029 1346.0728 1366.5238 1404.1665 1404.3387 1408.6153 1561.6183 1562.1820 16.0140 16.0736 16.1067 22.5153 22.5048 17.8642 17.9119 16.4663 16.4587 22.3100 26.8698 26.8809 14.6273 14.6244 20.6392 20.6625 15.6240 32.3001 13.8787 12.8369 12.8411 13.5969 14.8986 14.9012 13.5077 13.6091 12.8963 12.9930 12.1379 15.1629 14.2341 14.2311 13.1137 13.1477 13.1478 12.4605 12.9725 14.7900 14.7882 13.6138 12.0599 12.0590 12.0063 14.6464 14.6467 14.6474 12.0108 12.0108 0.0013 0.0038 0.0047 0.0441 0.0445 0.0529 0.1472 0.1675 0.1681 0.3151 0.5067 0.5082 0.3557 0.3560 0.9742 0.9758 0.7724 2.4506 1.4498 1.4966 1.4982 1.6763 2.5928 2.5950 3.5418 3.5806 3.4482 3.4874 3.5266 4.8150 4.7163 4.7176 4.6373 6.1536 6.1548 8.6740 10.8920 12.9251 12.9284 12.3541 12.8674 12.8736 13.2097 17.0144 17.0190 17.1236 17.2573 17.2697 0.0007 0.0034 0.0081 0.0024 0.0003 3.4552 0.5237 2.8135 2.8174 0.0012 0.0000 0.0001 0.0012 0.0021 0.3287 0.3252 0.0005 0.0001 5.4805 0.0037 0.0173 0.3023 39.4854 39.6002 19.4526 20.2405 8.8070 9.7229 1.9639 0.0004 0.3495 0.3692 0.0017 50.6355 50.5794 0.0005 0.0002 175.2183 175.6648 0.0153 34.1378 34.2023 0.0096 0.7586 0.4552 455.8956 37.1001 37.2704 17 17 17 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.03 -0.17 0.18 0.02 -0.08 -0.24 -0.03 0.59 0.12 -0.02 0.18 -0.19 0.04 0.08 0.24 -0.01 -0.59 -0.12 0.02 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.01 0.05 -0.01 0.00 -0.06 0.24 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