Gaussian 09 GINC-KIMIK2078 CBGUSER 000273167 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 300.94469999999995 0 1 AuxInfo=1/0/N:11,12,9,10,13,8,1,2,3,7,5,6,4/E:(1,2)(3,4)(8,9)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.1/rA:17BrClClSO1O1NC3C3C3C3C3C3HHHH/rB:;;;s4;s4;s2s3s4;s4;s8;s8;s9;s10;s1s11s12;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18327.inp" -scrdir="/scratch/" chk=000273167.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 000273167 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 79 35 35 32 16 16 14 12 12 12 12 12 12 1 1 1 1 78.9183361 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 2 0 0 0 0 0 0 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 (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 1 2 3 4 4 4 4 8 8 9 9 10 10 11 11 12 12 13 7 7 5 6 7 8 9 10 11 14 12 15 13 16 13 17 1.909 1.7113 1.7113 1.4356 1.4356 1.8085 1.7216 1.3997 1.3999 1.398 1.0974 1.3979 1.0974 1.3977 1.0921 1.3978 1.0921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 7 2 2 3 4 4 9 8 8 11 8 8 12 9 9 13 10 10 13 1 1 11 4 4 4 4 4 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 6 7 8 7 8 8 3 4 4 9 10 10 11 14 14 12 15 15 13 16 16 13 17 17 11 12 12 122.1734 105.7031 110.6982 105.7109 110.6933 98.9826 110.5117 113.5675 113.5624 119.7758 119.7675 120.4554 119.9976 120.387 119.6141 119.9969 120.3774 119.6244 118.9375 120.0914 120.971 118.9382 120.0995 120.9621 119.1665 119.1598 121.6736 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 8 8 5 5 6 6 7 7 4 4 10 10 4 4 9 9 8 8 14 14 8 8 15 15 9 9 16 16 10 10 17 17 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 2 3 2 3 2 3 9 10 9 10 9 10 11 14 11 14 12 15 12 15 13 16 13 16 13 17 13 17 1 12 1 12 1 11 1 11 1.6898 129.0838 -129.1298 -1.7357 116.2815 -116.3245 20.8599 -159.5436 159.5544 -20.8491 -89.7892 89.8073 179.9039 -0.5212 0.3102 179.8851 -179.9037 0.5223 -0.31 -179.884 -0.2153 179.9125 -179.7935 0.3343 0.2148 -179.913 179.792 -0.3358 -179.9433 0.1255 -0.0723 179.9965 179.9435 -0.1252 0.0725 -179.9962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 90 102 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 17 17 17 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= 4753 NPrTT= 22633 LenC2= 4285 LenP2D= 13604. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 163 RedAO= T EigKep= 7.72D-04 NBF= 163 NBsUse= 163 1.00D-06 EigRej= -1.00D+00 NBFU= 163 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00224 0.01308 0.01845 0.02096 0.02104 0.02112 0.02116 0.02117 0.02118 0.02120 0.02124 0.03910 0.07569 0.08572 0.11254 0.11832 0.13136 0.15996 0.16000 0.16004 0.16080 0.17580 0.18329 0.22000 0.23053 0.23823 0.24336 0.25000 0.25005 0.25074 0.27592 0.33967 0.33976 0.34515 0.34567 0.34573 0.34993 0.41901 0.41941 0.45704 0.45994 0.46331 0.54747 0.55408 1.02688 RFO step: Lambda=-6.47162172D-07. 1 2 3 0.00165198 0.00000201 0.00000000 0.00000288 0.00000262 0.00000262 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 3.69064 3.54657 3.54541 3.07860 3.07795 4.24793 3.55015 2.65529 2.65531 2.66909 2.06810 2.66918 2.06813 2.67081 2.06572 2.67091 2.06570 2.14019 1.89840 1.90035 1.88147 1.90352 1.68522 1.91807 1.80574 1.80933 2.05908 2.06138 2.16272 2.05731 2.11209 2.11353 2.05712 2.11276 2.11307 2.08022 2.09673 2.10624 2.08035 2.09685 2.10599 2.07713 2.07743 2.12861 0.09969 2.10212 -2.25657 -0.25414 2.06365 -2.21711 0.37285 -2.76650 2.74894 -0.39040 -1.58950 1.55434 -3.13231 -0.01505 0.00689 3.12416 3.13300 0.01456 -0.00620 -3.12464 -0.00760 3.13361 -3.12485 0.01637 0.00624 -3.13506 3.12467 -0.01663 -3.13947 0.00827 0.00250 -3.13294 3.14018 -0.00757 -0.00171 3.13373 -0.00001 0.00008 0.00002 0.00002 0.00002 -0.00012 -0.00031 -0.00014 -0.00014 0.00004 -0.00002 0.00003 -0.00002 -0.00014 -0.00001 -0.00014 -0.00001 0.00003 -0.00006 -0.00001 -0.00004 -0.00001 0.00011 0.00006 -0.00004 -0.00004 -0.00009 -0.00008 0.00017 -0.00011 0.00001 0.00010 -0.00011 0.00002 0.00008 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00003 -0.00004 0.00007 -0.00004 -0.00001 0.00001 0.00004 -0.00002 0.00001 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00020 -0.00021 -0.00051 0.00009 0.00010 -0.00240 -0.00113 -0.00031 -0.00028 0.00011 -0.00009 0.00012 -0.00010 -0.00030 0.00001 -0.00029 0.00001 0.00014 -0.00071 -0.00017 -0.00041 0.00000 0.00145 0.00049 0.00016 -0.00039 -0.00048 -0.00038 0.00086 -0.00054 0.00003 0.00051 -0.00057 0.00012 0.00045 -0.00003 0.00008 -0.00006 -0.00001 0.00009 -0.00008 -0.00014 -0.00015 0.00030 -0.00250 -0.00202 -0.00181 -0.00134 -0.00226 -0.00179 -0.00142 -0.00014 -0.00136 -0.00008 -0.00121 0.00007 0.00074 0.00058 -0.00062 -0.00077 -0.00067 -0.00046 0.00068 0.00090 0.00013 0.00016 0.00029 0.00031 -0.00026 -0.00025 -0.00048 -0.00047 0.00027 0.00027 0.00025 0.00025 -0.00021 -0.00020 -0.00021 -0.00021 0.00024 0.00029 0.00025 0.00005 0.00003 0.00019 -0.00032 0.00002 -0.00001 0.00004 0.00000 0.00001 0.00000 -0.00003 -0.00003 -0.00002 -0.00003 -0.00005 -0.00006 0.00015 -0.00018 0.00001 0.00018 -0.00009 -0.00026 0.00023 -0.00002 -0.00001 0.00003 -0.00003 -0.00013 0.00016 0.00000 -0.00009 0.00009 -0.00003 0.00008 -0.00005 -0.00005 0.00008 -0.00003 -0.00003 -0.00005 0.00008 0.00065 0.00054 0.00091 0.00080 0.00088 0.00076 -0.00047 -0.00055 -0.00041 -0.00048 -0.00053 -0.00060 -0.00016 -0.00011 -0.00008 -0.00003 0.00007 0.00012 0.00000 0.00004 0.00012 -0.00006 0.00007 -0.00011 0.00004 0.00010 -0.00001 0.00005 -0.00018 -0.00009 0.00000 0.00010 0.00010 0.00000 0.00004 -0.00005 0.00004 0.00008 -0.00025 0.00014 0.00013 -0.00222 -0.00145 -0.00029 -0.00029 0.00015 -0.00009 0.00013 -0.00010 -0.00033 -0.00002 -0.00032 -0.00002 0.00010 -0.00076 -0.00002 -0.00059 0.00001 0.00162 0.00041 -0.00010 -0.00016 -0.00050 -0.00040 0.00089 -0.00058 -0.00009 0.00067 -0.00057 0.00003 0.00054 -0.00006 0.00016 -0.00011 -0.00006 0.00017 -0.00011 -0.00017 -0.00020 0.00037 -0.00184 -0.00148 -0.00089 -0.00054 -0.00139 -0.00103 -0.00189 -0.00069 -0.00177 -0.00057 -0.00174 -0.00054 0.00058 0.00048 -0.00070 -0.00080 -0.00060 -0.00033 0.00068 0.00095 0.00025 0.00009 0.00036 0.00021 -0.00022 -0.00016 -0.00049 -0.00043 0.00009 0.00018 0.00025 0.00034 -0.00011 -0.00020 -0.00017 -0.00026 3.69068 3.54664 3.54515 3.07874 3.07808 4.24571 3.54870 2.65500 2.65502 2.66924 2.06801 2.66932 2.06803 2.67048 2.06570 2.67059 2.06568 2.14028 1.89764 1.90033 1.88088 1.90353 1.68685 1.91848 1.80564 1.80917 2.05858 2.06098 2.16362 2.05673 2.11199 2.11420 2.05655 2.11279 2.11360 2.08016 2.09690 2.10613 2.08029 2.09702 2.10588 2.07696 2.07723 2.12899 0.09785 2.10063 -2.25746 -0.25467 2.06226 -2.21814 0.37096 -2.76719 2.74717 -0.39097 -1.59124 1.55380 -3.13173 -0.01457 0.00620 3.12336 3.13240 0.01423 -0.00552 -3.12369 -0.00735 3.13371 -3.12448 0.01658 0.00602 -3.13522 3.12418 -0.01705 -3.13938 0.00845 0.00275 -3.13260 3.14007 -0.00777 -0.00188 3.13347 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000311 0.000064 0.006362 0.001652 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.916260e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 4 4 4 4 8 8 9 9 10 10 11 11 12 12 13 7 7 5 6 7 8 9 10 11 14 12 15 13 16 13 17 1.953 1.8768 1.8761 1.6291 1.6288 2.2479 1.8787 1.4051 1.4051 1.4124 1.0944 1.4125 1.0944 1.4133 1.0931 1.4134 1.0931 -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 = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 5 5 5 6 6 7 2 2 3 4 4 9 8 8 11 8 8 12 9 9 13 10 10 13 1 1 11 4 4 4 4 4 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 6 7 8 7 8 8 3 4 4 9 10 10 11 14 14 12 15 15 13 16 16 13 17 17 11 12 12 122.6237 108.7704 108.8819 107.8005 109.0638 96.5562 109.8973 103.4611 103.6672 117.9766 118.1083 123.9149 117.875 121.0137 121.0963 117.8644 121.0522 121.0699 119.1876 120.1339 120.6785 119.195 120.1407 120.6643 119.0109 119.0277 121.9605 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001 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 5 5 6 6 8 8 5 5 6 6 7 7 4 4 10 10 4 4 9 9 8 8 14 14 8 8 15 15 9 9 16 16 10 10 17 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 2 3 2 3 2 3 9 10 9 10 9 10 11 14 11 14 12 15 12 15 13 16 13 16 13 17 13 17 1 12 1 12 1 11 1 5.7119 120.4425 -129.2917 -14.5611 118.2382 -127.0313 21.3625 -158.5088 157.5028 -22.3685 -91.0719 89.0568 -179.4682 -0.8621 0.395 179.0011 179.5076 0.8344 -0.3554 -179.0286 -0.4356 179.5429 -179.0404 0.938 0.3575 -179.6257 179.0305 -0.9527 -179.8787 0.4739 0.143 -179.5045 179.9189 -0.4337 -0.098 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 300.94469999999995 AuxInfo=1/0/N:11,12,9,10,13,8,1,2,3,7,5,6,4/E:(1,2)(3,4)(8,9)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.1/rA:17BrClClSO1O1NC3C3C3C3C3C3HHHH/rB:;;;s4;s4;s2s3s4;s4;s8;s8;s9;s10;s1s11s12;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;; 0.000000 7.962885 0.000000 7.963562 2.812395 0.000000 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3.943569 2.177279 3.459735 1.093119 2.183683 5.037665 2.526218 4.359224 0.000000 0.8613446 0.1475254 0.1449802 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= 156 156 156 156 156 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 4753 NPrTT= 22633 LenC2= 4207 LenP2D= 13196. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 163 RedAO= T EigKep= 9.18D-04 NBF= 163 NBsUse= 163 1.00D-06 EigRej= -1.00D+00 NBFU= 163 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= 153 153 153 153 153 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -1766.16667074659 -1764.48572521770 1.680945528887 -1765.93470250056 -1.448977282861 -1766.62921851523 -0.694516014665 -1766.61842248416 0.010796031066 -1766.63039633831 -0.011973854150 -1766.65353155827 -0.023135219953 -1766.65384836379 -0.000316805520 -1766.65393760639 -0.000089242602 -1766.65394143083 -0.000003824445 -1766.65394199934 -0.000000568503 -1766.65394202411 -0.000000024772 -1766.65394202751 -0.000000003405 -1766.65394202807 -0.000000000561 -1766.65394202822 -0.000000000144 -1766.65394202822 -0.000000000005 -1766.65394203 16 1.754336799379e+03 -6.432586146215e+03 1.782420127955e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=91637298. IVT= 100247 IEndB= 100247 NGot= 402653184 MDV= 313221277 LenX= 313221277 LenY= 313194267 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= 13366 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.25470792e+00 5.20604218e-01 -1.61414743e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 17 17 16 8 8 7 6 6 6 6 6 6 1 1 1 1 0.016194603 0.003380605 -0.000407742 -0.024930428 -0.013636728 -0.061555960 -0.033413151 0.039303102 0.044059335 0.064275235 0.082355174 -0.036195184 -0.040704658 -0.154027614 -0.123937699 -0.065676070 0.003825936 0.190826237 0.038419552 0.028751973 -0.011377716 0.057248844 0.013139224 -0.001983034 -0.007156955 -0.007580694 -0.012442300 -0.009254205 0.004869867 0.012423615 0.001512567 -0.004091488 -0.007826280 0.000341061 0.003876039 0.008010363 0.001746617 0.000568369 -0.000056274 0.000055725 0.000271459 0.001575475 0.000248557 -0.001081055 -0.001147892 0.000570763 -0.000085244 -0.000211548 0.000521943 0.000161076 0.000246603 0.190826237 0.046392067 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1766.76683539561 -1766.76691664842 -0.000081252811 -1766.76677400208 0.000142646337 -1766.76691606421 -0.000142062135 -1766.76692336841 -0.000007304196 -1766.76692476395 -0.000001395539 -1766.76692531452 -0.000000550573 -1766.76692533264 -0.000000018114 -1766.76692533300 -0.000000000361 -1766.76692533312 -0.000000000120 -1766.76692533313 -0.000000000019 -1766.76692533313 0.000000000001 -1766.76692533 12 1.752215782338e+03 -6.269789551248e+03 1.703026742053e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=91637298. IVT= 100247 IEndB= 100247 NGot= 402653184 MDV= 313221277 LenX= 313221277 LenY= 313194267 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= 13366 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.748585 -100.748108 -88.304271 -18.807167 -18.807094 -14.151553 -10.005628 -9.994638 -9.969040 -9.968910 -9.964337 -9.964308 -9.225549 -9.225061 -7.897642 -7.053199 -7.052748 -7.037247 -7.036888 -7.036763 -7.036362 -5.918327 -5.915963 -5.913031 -0.997756 -0.914989 -0.879088 -0.847355 -0.792174 -0.775921 -0.737220 -0.731195 -0.672015 -0.640062 -0.609617 -0.573040 -0.513261 -0.472338 -0.461454 -0.453949 -0.440198 -0.439588 -0.433529 -0.419518 -0.389934 -0.376171 -0.368457 -0.366048 -0.337672 -0.315835 -0.309082 -0.299398 -0.294114 -0.284039 -0.282939 -0.282020 -0.274236 -0.269802 -0.258578 -0.249609 -0.181100 -0.151392 -0.109071 -0.107459 -0.091904 -0.074663 -0.065069 -0.025459 -0.008805 0.027218 0.032583 0.042188 0.053683 0.080904 0.114526 0.126935 0.146023 0.171699 0.173887 0.181220 0.240543 0.259084 0.280016 0.291083 0.299445 0.308219 0.314956 0.336449 0.337644 0.347868 0.349982 0.365902 0.366305 0.369834 0.380060 0.396719 0.427949 0.429386 0.440017 0.445201 0.447596 0.483816 0.496499 0.515846 0.532791 0.546794 0.559397 0.567839 0.586728 0.596537 0.608223 0.625575 0.627359 0.644588 0.658580 0.679207 0.703045 0.711043 0.745096 0.759613 0.765125 0.777939 0.780726 0.789320 0.867635 0.899723 0.917075 0.938679 0.940122 0.943681 1.002758 1.068746 1.128882 1.168596 1.289530 1.342279 1.392379 1.458475 5.042003 5.057150 5.088822 5.798915 5.825583 5.834477 5.846585 5.867800 5.881243 7.198597 7.501054 8.439143 8.568337 22.224644 22.460069 22.514438 22.572841 22.636318 22.718536 31.256625 41.375110 41.390017 191.536576 217.277607 217.425357 137.017286 137.017287 121.097624 29.118779 29.118778 22.050254 15.957610 15.953659 15.954496 15.955026 15.954538 15.955577 21.400340 21.400353 18.403724 20.479644 20.479622 20.500304 20.500613 20.500313 20.500666 17.464719 17.471296 17.477000 2.630894 2.872712 2.406874 1.450621 1.033285 3.227167 1.635049 1.635322 2.780641 2.788789 1.494107 1.735710 1.533242 1.450862 1.588707 1.812782 1.728203 1.987636 1.264104 2.556776 1.001315 1.797465 1.559125 1.371164 1.966553 1.228828 2.338922 2.431444 2.532335 0.998565 1.074467 2.230039 2.247375 2.488286 1.102899 2.396120 2.819496 2.923978 2.333460 2.661038 1.491727 1.460651 2.634324 2.801809 2.921353 0.318789 0.666028 0.372117 1.351183 1.235583 1.318434 1.332584 1.404793 1.105077 0.998612 1.417064 1.364887 1.394071 1.487965 1.377001 1.488569 1.495673 1.641709 1.526772 1.535417 2.348342 1.884244 2.024040 2.087392 1.624473 1.817075 2.389057 1.962611 1.890985 1.754815 2.572344 1.407260 2.600567 1.996837 2.721312 3.043338 2.770118 3.348833 2.521217 2.839461 2.513038 2.647410 2.377598 2.495263 2.802670 2.850796 2.619622 2.537854 2.271056 3.085700 2.743088 2.858265 2.918823 2.624311 2.684816 3.081902 3.088392 3.421571 2.983231 3.010181 3.182381 3.064900 3.916411 2.567638 2.706088 2.759463 4.799559 3.060279 4.732418 13.865027 13.841435 13.912385 16.517939 16.512854 16.519120 16.551532 16.494437 16.547446 20.631849 12.427521 34.638020 34.706436 57.401484 57.402080 57.407213 57.393274 57.395079 57.382509 80.073347 105.857217 105.854578 495.302759 561.494841 561.656871 1.752215782338D+03 PT1191.900S 2018-03-13T16:53:34.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br Cl Cl S O O N C C C C C C H H H H 0.069715 0.245800 0.245751 1.149916 -0.518071 -0.518110 -0.774935 -0.048206 -0.220887 -0.220656 -0.145850 -0.145806 -0.222740 0.284557 0.284548 0.267489 0.267485 0.00000 -14.15155 -10.00563 -9.99464 -9.96904 -9.96891 -9.96434 -9.96431 -9.22555 -9.22506 -7.89764 -7.05320 -7.05275 -7.03725 -7.03689 -7.03676 -7.03636 -5.91833 -5.91596 -5.91303 -0.99776 -0.91499 -0.87909 -0.84735 -0.79217 -0.77592 -0.73722 -0.73120 -0.67202 -0.64006 -0.60962 -0.57304 -0.51326 -0.47234 -0.46145 -0.45395 -0.44020 -0.43959 -0.43353 -0.41952 -0.38993 -0.37617 -0.36846 -0.36605 -0.33767 -0.31584 -0.30908 -0.29940 -0.29411 -0.28404 -0.28294 -0.28202 -0.27424 -0.26980 -0.25858 -0.24961 -0.18110 -0.15139 -0.10907 -0.10746 -0.09190 -0.07466 -0.06507 -0.02546 -0.00880 0.02722 0.03258 0.04219 0.05368 0.08090 0.11453 0.12694 0.14602 0.17170 0.17389 0.18122 0.24054 0.25908 0.28002 0.29108 0.29945 0.30822 0.31496 0.33645 0.33764 0.34787 0.34998 0.36590 0.36630 0.36983 0.38006 0.39672 0.42795 0.42939 0.44002 0.44520 0.44760 0.48382 0.49650 0.51585 0.53279 0.54679 0.55940 0.56784 0.58673 0.59654 0.60822 0.62557 0.62736 0.64459 0.65858 0.67921 0.70305 0.71104 0.74510 0.75961 0.76513 0.77794 0.78073 0.78932 0.86764 0.89972 0.91708 0.93868 0.94012 0.94368 1.00276 1.06875 1.12888 1.16860 1.28953 1.34228 1.39238 1.45848 5.04200 5.05715 5.08882 5.79891 5.82558 5.83448 5.84659 5.86780 5.88124 7.19860 7.50105 8.43914 8.56834 22.22464 22.46007 22.51444 22.57284 22.63632 22.71854 31.25662 41.37511 41.39002 191.53658 217.27761 217.42536 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 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-0.01824 -0.00156 -0.00516 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 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 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.21589 0.78776 0.93468 1.34337 1.37651 0.17261 0.52624 0.53410 0.00625 0.01753 0.02200 0.74393 1.22389 0.97520 1.01166 1.11563 0.90110 1.79947 1.80081 1.78435 0.22783 0.22772 0.22939 0.87891 0.89556 0.68075 0.88613 0.91155 0.59141 0.74393 1.22389 0.97521 1.01165 1.11594 0.90052 1.79338 1.79870 1.79254 0.22829 0.22817 0.22847 0.80113 0.86543 0.78870 0.75973 0.88463 0.74230 0.74110 1.22727 0.97875 1.00467 1.15764 0.59144 1.79725 1.79761 1.79561 0.20961 0.20975 0.20852 0.69920 0.69781 0.69123 0.49951 0.46961 0.27706 1.13292 0.85883 0.98868 1.01467 1.22856 0.95324 1.05675 0.49060 0.35034 0.40973 1.13292 0.85883 0.98869 1.01500 1.20619 1.19507 0.83734 0.47886 0.48144 0.29045 1.16123 0.82887 0.99198 1.02927 0.79538 0.90022 0.74211 0.32756 0.36134 0.22690 1.17445 0.81393 0.75161 0.59376 0.76944 0.86965 0.93110 -0.03637 0.18663 0.03128 1.17440 0.81406 0.75829 0.53897 0.90740 0.80264 0.90013 -0.00506 0.20050 0.12665 1.17440 0.81406 0.75830 0.53902 0.91681 0.78632 0.90693 0.02897 0.15196 0.14015 1.17440 0.81409 0.75857 0.51970 0.90928 0.79927 0.90109 -0.00484 0.15503 0.12409 1.17440 0.81410 0.75859 0.51964 0.90091 0.80965 0.89907 -0.03874 0.20302 0.11030 1.17456 0.81401 0.75341 0.65813 0.77447 0.82576 0.91545 -0.00682 0.20952 0.09180 0.50511 0.20077 0.50524 0.20181 0.50956 0.22158 0.50956 0.22162 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br Cl Cl S O O N C C C C C C H H H H 0.063073 0.114685 0.117383 0.946371 -0.484330 -0.484784 -0.364868 -0.085484 -0.217972 -0.216918 -0.150688 -0.150932 -0.210290 0.294120 0.292950 0.268862 0.268822 0.00000 1.45086787e+00 5.73941423e-01 -1.87867473e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6877 1.4588 -0.4775 3.9944 -108.9377 -111.0673 -102.2206 -5.1929 1.8255 5.1705 -1.5292 -3.6588 5.1880 -5.1929 1.8255 5.1705 53.1406 -40.5988 25.7448 24.0570 0.7514 2.1371 30.2812 -10.8264 18.1486 5.8828 -5148.8171 -753.6659 -840.5285 68.2393 -204.2136 58.6672 -19.6475 -165.5850 16.2192 -1023.3842 -1006.7528 -263.7898 29.0400 -84.2012 16.2832 0 -1766.7669253 4.54E-9 8.817E-5 -1.13689,-2.7202245,3.8571145,-3.8608224,1.357251,3.8441051 C01 [X(C6H4Br1Cl2N1O2S1)] 1.4508679 0.5739414 -0.1878675 @ -0.000015444 0.000004302 0.000003578 -0.000005050 -0.000035486 -0.000073823 0.000008990 -0.000001044 0.000037577 0.000339069 0.000165682 -0.000046132 -0.000022029 0.000012502 -0.000043248 -0.000015294 0.000001798 0.000008998 -0.000004703 -0.000078040 0.000094355 0.000071037 0.000058661 -0.000023553 -0.000194817 -0.000090356 -0.000021841 -0.000214095 -0.000034094 0.000040144 0.000119777 0.000104349 0.000128130 0.000133847 -0.000042393 -0.000127952 -0.000191994 -0.000044944 0.000005525 -0.000021959 0.000008720 0.000036467 -0.000008571 -0.000039225 -0.000020609 0.000011361 0.000016152 0.000011245 0.000009875 -0.000006583 -0.000008864 300.94469999999995 AuxInfo=1/0/N:11,12,9,10,13,8,1,5,6,4;2,3,7/E:(1,2)(3,4)(8,9);(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.3;3.2/rA:17BrClClS3O1O1N2C3C3C3C3C3C3HHHH/rB:;;;s4;s4;s2s3;s4;s8;s8;s9;s10;s1s11s12;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000273167 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C6H4BrCl2NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.94469999999995 0 1 AuxInfo=1/0/N:11,12,9,10,13,8,1,5,6,4;2,3,7/E:(1,2)(3,4)(8,9);(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.3;3.2/rA:17BrClClS3O1O1N2C3C3C3C3C3C3HHHH/rB:;;;s4;s4;s2s3;s4;s8;s8;s9;s10;s1s11s12;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11208.inp" -scrdir="/scratch/" chk=000273167-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 000273167 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 79 35 35 32 16 16 14 12 12 12 12 12 12 1 1 1 1 78.9183361 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 2 0 0 0 0 0 0 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 (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| 0.000338 0.000095 0.164386 0.040779 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.361728e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1047.7800590201 163 359 163 60 60 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.94469999999995 AuxInfo=1/0/N:11,12,9,10,13,8,1,5,6,4;2,3,7/E:(1,2)(3,4)(8,9);(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.3;3.2/rA:17BrClClS3O1O1N2C3C3C3C3C3C3HHHH/rB:;;;s4;s4;s2s3;s4;s8;s8;s9;s10;s1s11s12;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;; 0.000000 8.332718 0.000000 8.518893 3.072276 0.000000 6.590285 3.246453 3.250540 0.000000 7.279350 3.225769 4.346390 1.629126 0.000000 7.285841 4.410330 3.228973 1.628781 2.857985 0.000000 7.209913 1.876764 1.876149 2.247905 3.172365 3.153502 0.000000 4.711646 4.294659 4.398653 1.878659 2.857330 2.860273 3.089788 0.000000 4.236487 4.534254 5.419573 2.824959 3.122115 4.106511 3.799982 1.405121 0.000000 4.236793 5.322423 4.685077 2.826859 4.108463 3.133437 3.775880 1.405127 2.480321 0.000000 2.913590 5.751017 6.521444 4.139790 4.515354 5.244325 4.936990 2.413524 1.412422 2.850703 0.000000 2.913876 6.388406 5.926922 4.141054 5.243726 4.525804 4.918114 2.413436 2.850499 1.412470 2.471826 0.000000 1.953001 6.549966 6.716633 4.637292 5.387368 5.393088 5.384911 2.758646 2.437095 2.437273 1.413331 1.413382 0.000000 5.101983 4.130193 5.599103 2.940178 2.666216 4.424851 3.867317 2.180984 1.094392 3.464904 2.188449 3.944583 3.438785 0.000000 5.102041 5.541757 4.279439 2.944086 4.432205 2.684548 3.825928 2.181407 3.465190 1.094406 3.944813 2.188226 3.438779 4.357840 0.000000 3.017546 6.271680 7.404681 5.002049 5.111843 6.216780 5.714316 3.411708 2.177173 3.943785 1.093132 3.459850 2.183799 2.526488 5.037901 0.000000 3.017747 7.278594 6.463435 5.004050 6.218474 5.125500 5.685397 3.411688 3.943569 2.177279 3.459735 1.093119 2.183683 5.037665 2.526218 4.359224 0.000000 C6H4BrCl2NO2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.94469999999995 AuxInfo=1/0/N:11,12,9,10,13,8,1,5,6,4;2,3,7/E:(1,2)(3,4)(8,9);(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.3;3.2/rA:17BrClClS3O1O1N2C3C3C3C3C3C3HHHH/rB:;;;s4;s4;s2s3;s4;s8;s8;s9;s10;s1s11s12;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;; 0.8613444 0.1475254 0.1449802 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= 4753 NPrTT= 22633 LenC2= 4207 LenP2D= 13196. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 163 RedAO= T EigKep= 9.18D-04 NBF= 163 NBsUse= 163 1.00D-06 EigRej= -1.00D+00 NBFU= 163 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= 153 153 153 153 153 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -1766.17455777397 -1763.71919418693 2.455363587042 -1764.66788118288 -0.948686995949 -1765.65208614489 -0.984204962004 -1766.67954246599 -1.027456321103 -1766.58332511916 0.096217346825 -1766.26913881870 0.314186300466 -1766.71803987684 -0.448901058147 -1766.75627685403 -0.038236977191 -1766.76341261761 -0.007135763572 -1766.76676804594 -0.003355428338 -1766.76687245311 -0.000104407167 -1766.76689274461 -0.000020291497 -1766.76689497019 -0.000002225579 -1766.76689642498 -0.000001454797 -1766.76689647215 -0.000000047163 -1766.76689655327 -0.000000081118 -1766.76689655923 -0.000000005962 -1766.76689655945 -0.000000000224 -1766.76689655954 -0.000000000086 -1766.76689655952 0.000000000019 -1766.76689656 21 1.752215768752e+03 -6.269789450469e+03 1.703026726137e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=91637558. IVT= 100507 IEndB= 100507 NGot= 402653184 MDV= 313221017 LenX= 313221017 LenY= 313194007 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= 13366 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 402652847 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=91542566. 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= 13366 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 1.14D-14 1.85D-09 XBig12= 7.60D+02 2.08D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.14D-14 1.85D-09 XBig12= 7.25D+02 6.95D+00. 51 vectors produced by pass 2 Test12= 1.14D-14 1.85D-09 XBig12= 1.04D+01 6.94D-01. 51 vectors produced by pass 3 Test12= 1.14D-14 1.85D-09 XBig12= 2.45D-02 3.27D-02. 50 vectors produced by pass 4 Test12= 1.14D-14 1.85D-09 XBig12= 2.64D-05 6.40D-04. 15 vectors produced by pass 5 Test12= 1.14D-14 1.85D-09 XBig12= 4.84D-09 8.62D-06. 4 vectors produced by pass 6 Test12= 1.14D-14 1.85D-09 XBig12= 6.92D-13 1.86D-07. 2 vectors produced by pass 7 Test12= 1.14D-14 1.85D-09 XBig12= 6.79D-16 3.91D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 275 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.828 -0.967 144.338 -6.948 3.628 97.308 426.298 -3.226 453.203 -36.802 9.123 332.797 (Enter /mnt/data/applications/G09/g09/l716.exe) PT694.300S 2018-03-13T16:57:29.000+01:00 -100.74860 -100.74809 -88.30427 -18.80717 -18.80710 -14.15156 -10.00563 -9.99464 -9.96904 -9.96891 -9.96433 -9.96431 -9.22556 -9.22505 -7.89764 -7.05322 -7.05274 -7.03726 -7.03691 -7.03676 -7.03635 -5.91832 -5.91596 -5.91303 -0.99776 -0.91499 -0.87909 -0.84735 -0.79217 -0.77592 -0.73722 -0.73119 -0.67202 -0.64006 -0.60962 -0.57304 -0.51326 -0.47234 -0.46145 -0.45395 -0.44020 -0.43959 -0.43353 -0.41952 -0.38994 -0.37617 -0.36845 -0.36605 -0.33767 -0.31583 -0.30908 -0.29940 -0.29411 -0.28403 -0.28293 -0.28202 -0.27424 -0.26980 -0.25857 -0.24961 -0.18110 -0.15139 -0.10907 -0.10746 -0.09190 -0.07466 -0.06507 -0.02545 -0.00881 0.02721 0.03259 0.04220 0.05369 0.08091 0.11453 0.12694 0.14602 0.17169 0.17389 0.18122 0.24052 0.25908 0.28002 0.29106 0.29944 0.30820 0.31495 0.33644 0.33761 0.34786 0.34998 0.36589 0.36628 0.36984 0.38005 0.39670 0.42795 0.42938 0.44002 0.44517 0.44761 0.48382 0.49644 0.51585 0.53278 0.54679 0.55939 0.56783 0.58673 0.59655 0.60822 0.62559 0.62736 0.64458 0.65858 0.67920 0.70304 0.71106 0.74510 0.75963 0.76513 0.77794 0.78075 0.78932 0.86763 0.89973 0.91707 0.93870 0.94013 0.94368 1.00275 1.06874 1.12889 1.16861 1.28953 1.34228 1.39238 1.45847 5.04200 5.05715 5.08881 5.79891 5.82561 5.83448 5.84658 5.86782 5.88125 7.19861 7.50109 8.43914 8.56834 22.22465 22.46007 22.51444 22.57284 22.63632 22.71854 31.25662 41.37511 41.39001 191.53658 217.27761 217.42535 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br Cl Cl S O O N C C C C C C H H H H 0.063109 0.114664 0.117430 0.946376 -0.484333 -0.484782 -0.364884 -0.085457 -0.218002 -0.216957 -0.150726 -0.150930 -0.210283 0.294108 0.292972 0.268879 0.268817 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br Cl Cl S O O N C C C C C C 0.063109 0.114664 0.117430 0.946376 -0.484333 -0.484782 -0.364884 -0.085457 0.076105 0.076014 0.118154 0.117887 -0.210283 0.00000 -1.43074402e+00 7.80866685e-02 -6.45530435e-01 2.43827863e+02 -9.67392688e-01 1.44337982e+02 -6.94782855e+00 3.62823164e+00 9.73080820e+01 -5.2543 0.0010 0.0012 0.0026 2.0577 3.8504 9.1614 30.4832 39.8174 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 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 8.8924 30.4769 39.8051 86.4644 105.0093 123.7318 134.2266 181.1075 182.0224 233.0632 243.5134 266.5959 314.0378 344.1758 355.9647 407.2269 408.0627 458.2595 505.2232 574.9264 594.6146 607.9746 684.6810 704.7664 808.8305 832.5181 835.9227 938.7194 967.3477 973.7496 980.1939 1042.3347 1054.5399 1109.3342 1182.4730 1285.9423 1374.7954 1378.6264 1445.1176 1558.6859 1584.1302 3160.6768 3160.9053 3180.1812 3182.8085 30.1992 21.8163 4.3210 10.0047 13.6900 16.3681 23.5342 17.7986 18.5759 7.9705 12.6825 12.5546 14.9609 11.8050 6.2126 2.9250 9.8687 12.8305 3.5514 16.0427 16.3389 7.1051 6.9591 4.0977 17.6567 1.2416 1.4283 19.0836 1.3353 7.4511 1.3750 5.0601 2.0648 1.3513 1.1251 1.2299 4.7112 4.2411 2.0461 6.0414 8.0729 1.0900 1.0897 1.0965 1.0976 0.0014 0.0119 0.0040 0.0441 0.0889 0.1476 0.2498 0.3440 0.3626 0.2551 0.4431 0.5257 0.8693 0.8239 0.4638 0.2858 0.9682 1.5875 0.5341 3.1243 3.4037 1.5473 1.9221 1.1992 6.8057 0.5070 0.5881 9.9079 0.7362 4.1626 0.7784 3.2391 1.3529 0.9798 0.9269 1.1983 5.2463 4.7492 2.5176 8.6478 11.9360 6.4154 6.4149 6.5337 6.5513 0.1136 0.1028 0.0067 1.1788 2.6131 1.2997 3.6702 0.4137 2.0127 0.2920 4.5676 1.0221 14.7695 55.7852 0.6358 0.2801 12.8651 58.0878 82.9962 102.6623 41.5514 0.5352 32.2942 1.9807 76.2786 0.2039 51.5105 40.0183 0.0619 53.4237 0.0092 79.6403 22.6358 5.7202 12.5471 1.3288 2.8157 21.3011 50.3021 64.0375 0.4680 3.2229 3.1882 0.0415 3.2758 35 17 17 16 8 8 7 6 6 6 6 6 6 1 1 1 1 -0.01 -0.12 -0.01 0.56 -0.07 0.25 -0.52 -0.12 -0.26 0.00 0.16 0.01 -0.05 0.18 0.01 0.04 0.18 0.02 0.00 0.27 0.02 -0.01 0.09 0.01 -0.06 0.06 -0.02 0.05 0.06 0.03 -0.06 0.00 -0.02 0.05 -0.01 0.02 -0.01 -0.04 0.00 -0.10 0.09 -0.03 0.09 0.08 0.05 -0.10 -0.02 -0.04 0.09 -0.03 0.04 -0.17 -0.02 0.18 0.32 -0.01 0.15 0.33 0.00 0.18 -0.07 0.01 -0.20 -0.14 0.00 -0.16 -0.14 0.00 -0.16 0.30 0.01 -0.08 -0.07 0.02 -0.26 -0.07 0.02 -0.24 -0.08 0.02 -0.21 -0.09 0.01 -0.15 -0.11 0.01 -0.11 -0.12 0.00 -0.06 -0.05 0.02 -0.28 -0.08 0.02 -0.22 -0.09 0.01 -0.12 -0.12 0.00 -0.05 0.00 0.01 0.00 -0.02 0.04 0.07 0.00 0.05 -0.06 0.00 -0.04 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