Gaussian 09 GINC-KIMIK2030 CBGUSER 000299381 EM64L-G09RevD.01 20-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 249.02919999999983 0 1 AuxInfo=1/0/N:13,14,11,12,16,10,15,6,7,8,9,2,1,5,3,4/E:(1,2)(3,4)(8,9)(10,11)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1/rA:23ClClO1O1NC3C3C3C3CC3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;s3s5s6;s4s5s7;s5;s6;s7;s11;s12s13;s1s10;s2s15;s10;s10;s11;s12;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11609.inp" -scrdir="/scratch/" chk=000299381.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000299381 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 5 6 6 6 7 7 10 10 10 11 11 12 12 13 13 14 15 16 15 16 8 9 8 9 10 7 8 11 9 12 15 17 18 13 19 14 20 14 21 22 16 23 1.7183 1.711 1.2041 1.2003 1.4408 1.4478 1.4778 1.4241 1.5007 1.3777 1.5016 1.3776 1.5064 1.1211 1.1193 1.4161 1.0911 1.4162 1.0911 1.3895 1.0916 1.0916 1.336 1.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 7 7 8 6 6 9 3 3 5 4 4 5 5 5 5 15 15 17 6 6 13 7 7 14 11 11 14 12 12 13 1 1 10 2 2 15 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 9 10 10 8 11 11 9 12 12 5 6 6 5 7 7 15 17 18 17 18 18 13 19 19 14 20 20 14 21 21 13 22 22 10 16 16 15 23 23 112.6798 123.812 123.3697 108.9999 121.2306 129.769 109.1078 121.2218 129.6702 124.1821 131.0751 104.7422 124.0607 131.4624 104.4585 111.3069 108.3217 108.9137 111.3819 109.8716 106.9109 117.6708 121.4869 120.8423 117.673 121.4924 120.8345 121.0987 118.8614 120.0399 121.105 118.8543 120.0407 114.9856 121.3157 123.6983 121.9668 114.5728 123.4576 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 10 8 8 10 10 8 8 8 9 9 9 8 8 11 11 7 7 11 11 7 7 8 8 6 6 12 12 6 6 9 9 5 5 17 17 18 18 6 6 19 19 7 7 20 20 11 11 21 21 1 1 10 10 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 8 8 8 8 9 9 9 9 10 10 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 15 15 15 15 15 15 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 3 6 3 6 4 7 4 7 15 17 18 15 17 18 9 12 9 12 3 5 3 5 13 19 13 19 4 5 4 5 14 20 14 20 1 16 1 16 1 16 14 21 14 21 13 22 13 22 12 22 12 22 2 23 2 23 -179.1217 1.1374 -3.2784 176.9807 -179.519 -0.9231 4.6165 -176.7876 -73.0972 164.1252 48.189 102.3094 -20.4682 -136.4043 0.3672 -179.7354 -179.8472 0.0502 179.3868 -0.8975 -0.3747 179.341 -0.0574 -179.9944 179.6788 -0.2581 178.7586 0.3108 -1.1275 -179.5753 0.0043 179.9382 179.8784 -0.1876 -108.0437 72.1945 12.9579 -166.8039 131.2311 -48.5307 0.0124 -179.9322 179.9498 0.0052 -0.0492 179.9136 -179.9836 -0.0208 0.0416 -179.9207 179.9856 0.0233 -0.1299 179.2335 179.6174 -1.0192 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 138 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 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35335 LenC2= 6175 LenP2D= 20349. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 6.59D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00692 0.00870 0.01122 0.01258 0.01613 0.01713 0.01805 0.01985 0.02047 0.02063 0.02125 0.02197 0.02222 0.02938 0.03240 0.03956 0.04193 0.05111 0.06418 0.09829 0.13064 0.14824 0.15968 0.16000 0.16002 0.16042 0.16209 0.22000 0.22293 0.22699 0.22880 0.24219 0.24608 0.24993 0.25089 0.25142 0.25243 0.25560 0.28456 0.30966 0.31529 0.31716 0.31851 0.32257 0.34063 0.34183 0.34628 0.34634 0.34685 0.34706 0.34893 0.36314 0.38137 0.40075 0.40737 0.43287 0.46012 0.47877 0.49228 0.61267 0.88233 1.03748 RFO step: Lambda=-2.45793651D-07. 1 2 3 0.00169225 0.00000164 0.00000000 0.00000092 0.00000042 0.00000042 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 3.42936 3.39223 2.37290 2.36858 2.69806 2.70463 2.77468 2.67803 2.82974 2.65087 2.83044 2.65067 2.86793 2.08840 2.08713 2.68211 2.06811 2.68211 2.06810 2.67988 2.06955 2.06953 2.55258 2.06368 1.95783 2.15617 2.16912 1.89433 2.11946 2.26937 1.89662 2.11992 2.26663 2.17525 2.26840 1.83939 2.18121 2.26573 1.83608 1.97421 1.86517 1.89743 1.92111 1.90041 1.90430 2.05139 2.10886 2.12294 2.05128 2.10848 2.12342 2.11221 2.08801 2.08296 2.11210 2.08804 2.08304 2.00248 2.13048 2.15022 2.18370 1.97568 2.12345 3.09500 -0.03009 -0.03455 3.12355 -3.09329 0.03082 0.03615 -3.12293 -1.32020 2.84612 0.79297 1.83489 -0.28197 -2.33512 0.00132 3.13673 -3.13382 0.00159 -3.10698 0.01690 0.02743 -3.13189 -0.00395 3.13927 -3.13755 0.00566 3.10398 -0.01896 -0.03074 3.12951 0.00199 -3.14069 3.13594 -0.00673 -1.21495 1.92665 0.87002 -2.27156 2.95675 -0.18483 0.00281 -3.13850 -3.14042 0.00146 -0.00309 3.13848 3.13959 -0.00202 0.00071 -3.14087 -3.14117 0.00045 -0.02122 3.09009 3.12036 -0.05152 -0.00007 -0.00003 -0.00006 -0.00006 -0.00004 0.00017 -0.00004 0.00004 0.00004 -0.00002 -0.00003 0.00001 0.00003 0.00000 0.00001 0.00003 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00004 -0.00001 0.00000 0.00012 -0.00013 0.00003 0.00000 -0.00003 0.00000 -0.00002 0.00002 0.00005 -0.00003 -0.00001 -0.00003 0.00004 -0.00001 0.00005 -0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00003 0.00001 0.00002 0.00003 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 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 0.00001 0.00000 0.00001 0.00000 0.00013 0.00015 0.00011 0.00011 -0.00014 0.00006 -0.00011 -0.00002 0.00000 0.00003 -0.00007 0.00004 0.00012 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00004 0.00000 0.00000 0.00003 0.00000 -0.00005 0.00032 -0.00028 0.00002 0.00002 -0.00003 -0.00006 0.00000 0.00005 0.00007 -0.00011 0.00004 -0.00007 0.00000 0.00006 0.00009 -0.00001 0.00008 -0.00012 -0.00008 0.00005 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00006 0.00001 -0.00006 0.00001 0.00003 -0.00004 0.00011 0.00040 0.00033 0.00061 -0.00011 -0.00038 -0.00033 -0.00060 -0.00010 0.00000 -0.00009 0.00014 0.00024 0.00015 0.00002 0.00005 -0.00003 -0.00001 0.00006 -0.00025 0.00012 -0.00018 0.00000 0.00000 -0.00007 -0.00007 -0.00008 0.00021 -0.00011 0.00018 0.00001 0.00000 0.00004 0.00003 -0.00175 -0.00182 -0.00179 -0.00185 -0.00185 -0.00192 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00008 0.00002 0.00015 -0.00037 -0.00018 -0.00017 -0.00012 -0.00007 0.00046 -0.00012 0.00003 0.00015 -0.00006 -0.00009 -0.00001 0.00011 0.00002 0.00003 0.00008 0.00001 0.00007 0.00001 -0.00006 0.00001 0.00000 0.00005 -0.00002 0.00000 0.00068 -0.00068 0.00013 0.00003 -0.00016 -0.00002 -0.00005 0.00008 0.00023 -0.00015 -0.00009 -0.00016 0.00019 -0.00003 0.00041 -0.00016 0.00009 -0.00003 -0.00009 -0.00023 0.00002 0.00001 -0.00003 0.00004 0.00004 -0.00008 -0.00002 -0.00002 0.00004 -0.00001 -0.00003 0.00004 -0.00006 0.00007 -0.00001 0.00003 -0.00010 0.00006 -0.00037 -0.00040 -0.00016 -0.00019 0.00087 0.00052 0.00067 0.00031 0.00200 0.00189 0.00221 0.00223 0.00213 0.00244 0.00019 0.00006 0.00015 0.00002 0.00008 0.00012 0.00013 0.00016 0.00000 0.00001 -0.00005 -0.00003 -0.00081 -0.00042 -0.00066 -0.00027 -0.00002 0.00006 -0.00019 -0.00011 0.00144 0.00195 0.00148 0.00200 0.00112 0.00164 -0.00001 -0.00002 -0.00002 -0.00004 0.00002 0.00006 -0.00007 -0.00003 0.00000 -0.00004 0.00001 -0.00003 0.00046 0.00030 -0.00010 -0.00025 -0.00024 -0.00003 -0.00006 -0.00001 -0.00021 0.00052 -0.00024 0.00002 0.00015 -0.00003 -0.00016 0.00003 0.00023 0.00002 0.00002 0.00007 0.00000 0.00005 0.00001 -0.00002 0.00001 0.00000 0.00007 -0.00001 -0.00005 0.00100 -0.00096 0.00014 0.00005 -0.00019 -0.00008 -0.00005 0.00013 0.00030 -0.00025 -0.00005 -0.00023 0.00019 0.00003 0.00050 -0.00017 0.00017 -0.00015 -0.00018 -0.00018 -0.00001 0.00001 -0.00001 0.00002 0.00004 -0.00007 -0.00001 -0.00001 0.00003 0.00000 -0.00003 0.00003 -0.00001 0.00008 -0.00007 0.00005 -0.00007 0.00002 -0.00026 0.00000 0.00017 0.00043 0.00076 0.00013 0.00034 -0.00029 0.00189 0.00189 0.00211 0.00237 0.00237 0.00259 0.00021 0.00011 0.00012 0.00001 0.00014 -0.00013 0.00025 -0.00002 0.00000 0.00001 -0.00012 -0.00010 -0.00089 -0.00021 -0.00077 -0.00009 -0.00002 0.00006 -0.00015 -0.00007 -0.00031 0.00014 -0.00031 0.00014 -0.00073 -0.00028 -0.00001 -0.00002 -0.00002 -0.00003 0.00001 0.00005 -0.00007 -0.00003 0.00000 -0.00004 0.00001 -0.00003 0.00041 0.00038 -0.00007 -0.00010 3.42912 3.39220 2.37284 2.36857 2.69784 2.70515 2.77444 2.67804 2.82989 2.65084 2.83028 2.65070 2.86816 2.08842 2.08715 2.68218 2.06811 2.68216 2.06810 2.67986 2.06956 2.06954 2.55265 2.06367 1.95779 2.15717 2.16816 1.89448 2.11951 2.26918 1.89654 2.11987 2.26676 2.17555 2.26815 1.83934 2.18098 2.26592 1.83611 1.97471 1.86500 1.89759 1.92096 1.90024 1.90411 2.05138 2.10887 2.12293 2.05131 2.10852 2.12336 2.11220 2.08800 2.08299 2.11210 2.08802 2.08307 2.00248 2.13056 2.15015 2.18375 1.97561 2.12347 3.09473 -0.03010 -0.03438 3.12398 -3.09252 0.03095 0.03649 -3.12321 -1.31831 2.84801 0.79508 1.83726 -0.27960 -2.33253 0.00153 3.13683 -3.13370 0.00160 -3.10683 0.01677 0.02768 -3.13191 -0.00395 3.13928 -3.13767 0.00556 3.10309 -0.01917 -0.03151 3.12942 0.00197 -3.14063 3.13579 -0.00681 -1.21527 1.92679 0.86971 -2.27141 2.95602 -0.18510 0.00281 -3.13851 -3.14044 0.00143 -0.00308 3.13853 3.13953 -0.00204 0.00071 -3.14091 -3.14116 0.00041 -0.02081 3.09047 3.12028 -0.05162 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000166 0.000030 0.005629 0.001693 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.927054e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 4 5 5 5 6 6 6 7 7 10 10 10 11 11 12 12 13 13 14 15 16 15 16 8 9 8 9 10 7 8 11 9 12 15 17 18 13 19 14 20 14 21 22 16 23 1.8147 1.7951 1.2557 1.2534 1.4277 1.4312 1.4683 1.4172 1.4974 1.4028 1.4978 1.4027 1.5176 1.1051 1.1045 1.4193 1.0944 1.4193 1.0944 1.4181 1.0952 1.0951 1.3508 1.0921 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 9 7 7 8 6 6 9 3 3 5 4 4 5 5 5 5 15 15 17 6 6 13 7 7 14 11 11 14 12 12 13 1 1 10 2 2 15 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 9 10 10 8 11 11 9 12 12 5 6 6 5 7 7 15 17 18 17 18 18 13 19 19 14 20 20 14 21 21 13 22 22 10 16 16 15 23 23 112.1755 123.5393 124.2813 108.5374 121.4361 130.0253 108.6681 121.4624 129.8684 124.6329 129.97 105.3891 124.9742 129.817 105.1998 113.1141 106.8662 108.7145 110.0716 108.8857 109.1082 117.536 120.8285 121.6354 117.5298 120.8069 121.6632 121.0207 119.6344 119.3449 121.0145 119.6359 119.3496 114.7339 122.0676 123.1986 125.1169 113.1983 121.6649 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 10 10 8 8 10 10 8 8 8 9 9 9 8 8 11 11 7 7 11 11 7 7 8 8 6 6 12 12 6 6 9 9 5 5 17 17 18 18 6 6 19 19 7 7 20 20 11 11 21 21 1 1 10 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 8 8 8 8 9 9 9 9 10 10 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 15 15 15 15 15 15 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 3 6 3 6 4 7 4 7 15 17 18 15 17 18 9 12 9 12 3 5 3 5 13 19 13 19 4 5 4 5 14 20 14 20 1 16 1 16 1 16 14 21 14 21 13 22 13 22 12 22 12 22 2 23 2 177.3303 -1.7241 -1.9794 178.9662 -177.2322 1.7659 2.0715 -178.9304 -75.6421 163.0708 45.4338 105.1315 -16.1556 -133.7926 0.0756 179.7212 -179.5547 0.0909 -178.0166 0.9681 1.5714 -179.4439 -0.2262 179.8667 -179.7685 0.3244 177.8449 -1.0862 -1.7612 179.3076 0.1138 -179.9484 179.6763 -0.3858 -69.6117 110.3892 49.8484 -130.1507 169.4093 -10.5898 0.1611 -179.8227 -179.9326 0.0836 -0.1773 179.8217 179.8854 -0.1156 0.0406 -179.9584 -179.9755 0.0255 -1.2158 177.0491 178.7832 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 249.02919999999983 AuxInfo=1/0/N:13,14,11,12,16,10,15,6,7,8,9,2,1,5,3,4/E:(1,2)(3,4)(8,9)(10,11)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1/rA:23ClClO1O1NC3C3C3C3CC3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;s3s5s6;s4s5s7;s5;s6;s7;s11;s12s13;s1s10;s2s15;s10;s10;s11;s12;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.134970 0.000000 4.996978 4.523978 0.000000 4.022729 6.205346 4.630069 0.000000 3.649411 4.728153 2.339881 2.341616 0.000000 5.636871 5.997773 2.465106 3.559666 2.329920 0.000000 5.387391 6.437682 3.560132 2.466160 2.331599 1.424125 0.000000 4.674579 4.865376 1.204101 3.543738 1.440774 1.500748 2.381600 0.000000 4.154348 5.742774 3.549077 1.200252 1.447786 2.383869 1.501564 2.404269 0.000000 2.721879 4.097310 2.949418 2.944000 1.477797 3.764211 3.763869 2.574754 2.575582 0.000000 6.893322 6.871389 3.176830 4.828078 3.683607 1.377723 2.441482 2.606846 3.696043 5.078751 0.000000 6.481025 7.626644 4.827747 3.179845 3.685665 2.441285 1.377617 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H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74382 1.22403 0.97439 1.01007 1.09107 0.92345 1.79868 1.78988 1.80024 0.22742 0.22780 0.22720 0.87436 0.76654 0.89528 0.85659 0.66235 0.87610 0.74382 1.22405 0.97410 1.01071 1.09189 0.90984 1.79372 1.80353 1.79153 0.22778 0.22685 0.22789 0.81162 0.93824 0.78462 0.75820 0.93333 0.70535 1.13243 0.85921 0.97274 0.83768 1.23782 1.14012 1.03638 0.36157 0.24888 0.35601 1.13245 0.85919 0.97658 0.83216 1.26955 1.10266 1.03640 0.38934 0.20227 0.34941 1.15930 0.83091 0.82722 0.72328 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0.51586 0.24133 0.51583 0.24116 0.49733 0.18409 4.4312 0.9277 -0.4185 4.5466 -96.2871 -111.7648 -104.3537 1.4458 9.2762 0.2925 7.8481 -7.6296 -0.2185 1.4458 9.2762 0.2925 270.3747 14.0626 -48.4332 78.8436 -1.9504 -7.6323 51.3286 -4.8785 -1.0981 0.3434 -4830.8895 -1241.8637 -513.3911 44.5865 276.0704 43.9714 -82.6941 132.9756 -75.2598 -957.6247 -908.1517 -289.8866 -30.0939 60.9989 13.4147 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 249.02919999999983 AuxInfo=1/0/N:13,14,11,12,16,10,15,6,7,8,9,2,1,5,3,4/E:(1,2)(3,4)(8,9)(10,11)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1/rA:23ClClO1O1NC3C3C3C3CC3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;s3s5s6;s4s5s7;s5;s6;s7;s11;s12s13;s1s10;s2s15;s10;s10;s11;s12;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.347740 0.000000 4.742962 4.977711 0.000000 3.763262 6.608147 4.709290 0.000000 3.336323 5.084746 2.377597 2.382429 0.000000 5.084829 6.604223 2.496962 3.591274 2.327121 0.000000 4.829558 7.019140 3.592185 2.493729 2.327212 1.417152 0.000000 4.272746 5.358979 1.255684 3.569873 1.427750 1.497435 2.366422 0.000000 3.747134 6.181321 3.570811 1.253398 1.431227 2.368663 1.497803 2.372646 0.000000 2.810906 4.222497 2.959025 2.982800 1.468295 3.750450 3.754368 2.551642 2.563518 0.000000 6.307947 7.561018 3.208304 4.881462 3.704864 1.402779 2.459619 2.629061 3.708117 5.086823 0.000000 5.884908 8.285125 4.883575 3.201728 3.704774 2.459844 1.402673 3.706322 2.627623 5.092414 2.880877 0.000000 7.145263 8.749752 4.596126 5.267959 4.683653 2.413114 2.798486 3.862297 4.275759 6.137772 1.419312 2.469760 0.000000 6.965199 9.066666 5.272372 4.590008 4.683664 2.798804 2.412943 4.275197 3.861689 6.140096 2.469838 1.419310 1.418132 0.000000 1.814737 2.799392 3.414505 3.898437 2.491721 4.492484 4.607317 3.267994 3.527995 1.517645 5.730910 5.912619 6.822617 6.898478 0.000000 2.778617 1.795093 3.554419 5.209214 3.492039 5.231363 5.630945 3.865462 4.714656 2.524426 6.313583 6.976727 7.538182 7.820607 1.350767 0.000000 2.939941 4.864973 3.983677 2.547062 2.078172 4.373500 4.036151 3.404075 2.617034 1.105132 5.762945 5.238541 6.658711 6.441994 2.162354 3.289272 0.000000 3.759680 4.414509 2.780955 3.842835 2.101515 4.107326 4.355963 2.753782 3.334019 1.104461 5.335701 5.722509 6.497653 6.657797 2.146667 2.623811 1.800074 0.000000 6.781219 7.550468 3.069468 5.767517 4.242205 2.176918 3.452908 2.933974 4.543050 5.485408 1.094395 3.975226 2.200359 3.468580 6.022097 6.381624 6.295229 5.574028 0.000000 6.074756 8.785998 5.768259 3.060694 4.241587 3.452900 2.176590 4.540361 2.930806 5.494001 3.975216 1.094390 3.468702 2.200645 6.323180 7.498490 5.428761 6.212117 5.069527 0.000000 8.138802 9.576387 5.362252 6.357713 5.721560 3.410294 3.893502 4.787929 5.369717 7.159888 2.179674 3.453799 1.095158 2.175475 7.800251 8.431768 7.723403 7.464375 2.534932 4.365684 0.000000 7.859591 10.080870 6.362276 5.355187 5.721539 3.893810 3.410139 5.369105 4.786807 7.163347 3.453878 2.179681 2.175519 1.095149 7.916497 8.872080 7.393396 7.708333 4.365485 2.535402 2.491605 0.000000 3.797590 2.441176 3.253247 5.689940 3.715594 5.320259 5.902647 3.853269 5.080087 2.776535 6.316824 7.292602 7.631942 8.048820 2.136789 1.092052 3.633606 2.424580 6.250192 7.901038 8.478152 9.130323 0.000000 0.8551698 0.2297405 0.2032500 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= 181 181 181 181 181 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35335 LenC2= 6130 LenP2D= 20104. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 6.86D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 179 179 180 180 180 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1547.43753475747 -1547.27839645094 0.159138306524 -1547.63776096027 -0.359364509326 -1547.67362061968 -0.035859659416 -1547.70252627959 -0.028905659903 -1547.70567390537 -0.003147625779 -1547.70588675651 -0.000212851144 -1547.70592403739 -0.000037280884 -1547.70592955819 -0.000005520791 -1547.70602727446 -0.000097716278 -1547.70602682024 0.000000454227 -1547.70602752634 -0.000000706106 -1547.70602767898 -0.000000152635 -1547.70602773343 -0.000000054452 -1547.70602773497 -0.000000001543 -1547.70602773515 -0.000000000174 -1547.70602773517 -0.000000000020 -1547.70602774 17 1.543085459709e+03 -6.133066867549e+03 1.801092063407e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242601. IVT= 129176 IEndB= 129176 NGot= 939524096 MDV= 774765336 LenX= 774765336 LenY= 774728795 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.74336919e+00 3.64982783e-01 -1.64663848e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.020625228 -0.040224469 0.018082821 -0.028821450 0.013466055 0.034616184 -0.031164378 0.070398741 -0.011915972 -0.015275659 -0.077629232 -0.006030609 0.003586405 -0.002020796 -0.000225230 -0.014010340 -0.013895127 -0.004565154 -0.016291264 0.009279010 -0.005431056 0.028668715 -0.075233577 0.008047819 0.011184466 0.080397075 0.002533676 0.007998391 0.002593985 -0.016346085 0.009249822 0.012524775 0.003263054 0.011884484 -0.009713770 0.004311542 0.002612243 0.017738847 0.000823713 0.006615894 -0.016533599 0.002435967 0.016599691 0.011119404 -0.022243880 0.018621221 0.017386575 -0.021185400 0.002779801 0.009657075 0.006501181 0.003734119 -0.003401113 0.007014860 -0.000953172 0.002305447 -0.000336791 -0.000457016 -0.002422640 -0.000161736 0.002362280 0.000789577 0.000870768 0.002467451 -0.000117443 0.000915970 -0.000766476 -0.006464799 -0.000975640 0.080397075 0.022414390 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1547.72683605532 -1547.72690064821 -0.000064592889 -1547.72689115278 0.000009495435 -1547.72690169528 -0.000010542504 -1547.72713890024 -0.000237204961 -1547.72713896247 -0.000000062229 -1547.72713896178 0.000000000692 -1547.72713933964 -0.000000377860 -1547.72713940236 -0.000000062719 -1547.72713940399 -0.000000001628 -1547.72713940418 -0.000000000198 -1547.72713940418 0.000000000001 -1547.72713940420 -0.000000000021 -1547.72713940 13 1.542205455997e+03 -6.094014868545e+03 1.782089828098e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242601. IVT= 129176 IEndB= 129176 NGot= 939524096 MDV= 774765336 LenX= 774765336 LenY= 774728795 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.719471 -100.717085 -18.781641 -18.781272 -14.070609 -10.039051 -10.039015 -9.987580 -9.977832 -9.976573 -9.950861 -9.950571 -9.945827 -9.945696 -9.944330 -9.944036 -9.198219 -9.195941 -7.024285 -7.021912 -7.010451 -7.009391 -7.008137 -7.007249 -0.998993 -0.980992 -0.900782 -0.830800 -0.816172 -0.784923 -0.749659 -0.717939 -0.702911 -0.657371 -0.629874 -0.592117 -0.572431 -0.536244 -0.514852 -0.484843 -0.474626 -0.465381 -0.443888 -0.436430 -0.423667 -0.420610 -0.416503 -0.396819 -0.391807 -0.375216 -0.369691 -0.366949 -0.354138 -0.348509 -0.342531 -0.340461 -0.298203 -0.287826 -0.273258 -0.267146 -0.264157 -0.258328 -0.252609 -0.235920 -0.229673 -0.132065 -0.087270 -0.056882 -0.048641 -0.030051 -0.000250 0.009329 0.078363 0.088528 0.089542 0.099290 0.102255 0.107000 0.119494 0.119813 0.122790 0.153141 0.158524 0.168049 0.179392 0.183567 0.206735 0.219564 0.230534 0.237667 0.243860 0.247808 0.260274 0.261282 0.280053 0.282434 0.299178 0.310347 0.313149 0.317421 0.327564 0.330891 0.341387 0.343654 0.347222 0.352601 0.360809 0.368097 0.381029 0.397488 0.414082 0.416923 0.425120 0.430626 0.443294 0.448022 0.458650 0.464103 0.492096 0.511174 0.515020 0.521804 0.534915 0.587780 0.589234 0.604803 0.609066 0.639801 0.648132 0.656242 0.671195 0.681942 0.694215 0.702208 0.720945 0.737774 0.752602 0.779678 0.784750 0.790029 0.798165 0.840152 0.855253 0.865460 0.892947 0.901097 0.926386 0.940814 0.964040 0.984715 0.998586 1.030451 1.065979 1.089829 1.110046 1.132176 1.149958 1.155091 1.182202 1.208432 1.229768 1.283834 1.430562 1.469426 1.658747 1.712961 5.847103 5.855066 5.879890 5.880853 5.906523 5.944220 8.672998 8.860460 22.222602 22.334848 22.457650 22.534831 22.549662 22.550492 22.562627 22.643131 22.655405 22.661737 22.759674 31.475030 41.518628 41.541085 217.556075 217.768795 137.016989 137.016866 29.116979 29.116903 22.044218 15.954456 15.956929 15.956821 15.957621 15.956207 15.951473 15.951002 15.954595 15.954964 15.956242 15.956214 21.398317 21.398318 20.478909 20.478994 20.497681 20.498619 20.497541 20.498287 2.383215 2.665547 2.191535 2.010068 1.817633 2.798331 1.819698 1.670369 2.109336 1.905807 1.961638 1.646177 1.575454 1.487191 1.639315 1.524505 1.418210 1.185593 1.666385 1.779769 1.446590 1.297292 1.502774 2.037099 2.141455 1.850587 1.826108 1.694912 1.492317 1.282895 1.535337 1.570410 2.273026 2.272314 2.460908 1.810487 1.266611 2.207779 1.822949 2.443732 2.046224 1.932426 1.560225 1.757203 2.691051 1.743055 2.408225 2.422133 1.522074 1.493697 1.838422 1.329403 1.663225 1.487540 1.264917 1.650917 1.261505 1.812848 1.371261 1.397762 1.569011 1.638294 1.888954 1.435515 1.517664 1.615978 1.396263 1.749647 1.704388 1.395231 1.355941 1.382222 1.436297 2.298366 1.736891 1.768544 1.901160 2.009959 1.850112 1.670608 1.880436 2.111935 1.610868 1.744568 1.676755 1.826201 2.172949 2.455285 1.689574 2.153474 1.802644 2.164884 1.863949 1.972002 2.472241 2.454882 2.057517 3.122637 2.546234 3.201419 2.339027 2.765207 2.390101 2.328450 2.591394 2.870287 2.975483 2.616232 2.895321 3.049960 2.707960 2.600691 2.682882 2.593712 2.796620 2.918647 2.751609 2.774861 2.916832 2.792186 2.938460 2.837951 2.901117 2.878559 2.942127 3.047672 2.943164 2.993273 3.252458 3.000509 2.847062 2.868559 2.872847 2.836849 2.912432 3.472092 2.832190 2.852468 2.867828 3.851953 5.170660 5.210397 16.523379 16.519326 16.566871 16.521283 16.581678 16.510441 34.790122 34.891700 57.411327 57.395097 57.405946 57.410474 57.399523 57.402018 57.397235 57.395443 57.398766 57.393549 57.386017 80.075186 105.843150 105.841904 561.769540 562.001088 1.542205455997D+03 PT1833.800S 2018-04-20T02:03:55.000+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 Cl Cl O O N C C C C C C C C C C C H H H H H H H 0.030738 0.042941 -0.182851 -0.150017 -0.250233 0.185889 0.175908 0.130614 0.104631 -0.445387 -0.361805 -0.360189 -0.212545 -0.211700 0.131914 -0.507623 0.269935 0.264007 0.270331 0.271030 0.242818 0.243018 0.318578 0.00000 -10.03905 -10.03901 -9.98758 -9.97783 -9.97657 -9.95086 -9.95057 -9.94583 -9.94570 -9.94433 -9.94404 -9.19822 -9.19594 -7.02429 -7.02191 -7.01045 -7.00939 -7.00814 -7.00725 -0.99899 -0.98099 -0.90078 -0.83080 -0.81617 -0.78492 -0.74966 -0.71794 -0.70291 -0.65737 -0.62987 -0.59212 -0.57243 -0.53624 -0.51485 -0.48484 -0.47463 -0.46538 -0.44389 -0.43643 -0.42367 -0.42061 -0.41650 -0.39682 -0.39181 -0.37522 -0.36969 -0.36695 -0.35414 -0.34851 -0.34253 -0.34046 -0.29820 -0.28783 -0.27326 -0.26715 -0.26416 -0.25833 -0.25261 -0.23592 -0.22967 -0.13207 -0.08727 -0.05688 -0.04864 -0.03005 -0.00025 0.00933 0.07836 0.08853 0.08954 0.09929 0.10226 0.10700 0.11949 0.11981 0.12279 0.15314 0.15852 0.16805 0.17939 0.18357 0.20674 0.21956 0.23053 0.23767 0.24386 0.24781 0.26027 0.26128 0.28005 0.28243 0.29918 0.31035 0.31315 0.31742 0.32756 0.33089 0.34139 0.34365 0.34722 0.35260 0.36081 0.36810 0.38103 0.39749 0.41408 0.41692 0.42512 0.43063 0.44329 0.44802 0.45865 0.46410 0.49210 0.51117 0.51502 0.52180 0.53492 0.58778 0.58923 0.60480 0.60907 0.63980 0.64813 0.65624 0.67120 0.68194 0.69421 0.70221 0.72095 0.73777 0.75260 0.77968 0.78475 0.79003 0.79816 0.84015 0.85525 0.86546 0.89295 0.90110 0.92639 0.94081 0.96404 0.98472 0.99859 1.03045 1.06598 1.08983 1.11005 1.13218 1.14996 1.15509 1.18220 1.20843 1.22977 1.28383 1.43056 1.46943 1.65875 1.71296 5.84710 5.85507 5.87989 5.88085 5.90652 5.94422 8.67300 8.86046 22.22260 22.33485 22.45765 22.53483 22.54966 22.55049 22.56263 22.64313 22.65541 22.66174 22.75967 31.47503 41.51863 41.54108 217.55608 217.76879 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.71947 -100.71709 -18.78164 -18.78127 -14.07061 -10.03905 -10.03901 -9.98758 -9.97783 -9.97657 -9.95086 -9.95057 -9.94583 -9.94570 -9.94433 -9.94404 -9.19822 -9.19594 -7.02429 -7.02191 -7.01045 -7.00939 -7.00814 -7.00725 -0.99899 -0.98099 -0.90078 -0.83080 -0.81617 -0.78492 -0.74966 -0.71794 -0.70291 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5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74385 1.22400 0.97488 1.00991 1.09419 0.92515 1.80282 1.79166 1.79270 0.22727 0.22816 0.22807 0.92460 0.78258 0.79575 0.95471 0.74786 0.76097 0.74384 1.22401 0.97448 1.01087 1.09536 0.91387 1.79241 1.80269 1.79211 0.22818 0.22724 0.22810 0.79112 0.92361 0.78854 0.76428 0.94295 0.74230 1.13254 0.85912 0.97883 0.85779 1.24558 1.09767 1.02373 0.38526 0.25616 0.36526 1.13255 0.85911 0.98032 0.85579 1.27881 1.06551 1.02133 0.41024 0.22495 0.35912 1.15925 0.83095 0.82714 0.70937 0.97234 0.97394 1.12748 0.14140 0.05146 0.42295 1.17431 0.81379 0.75121 0.49404 0.89548 0.92524 0.80269 -0.01133 -0.23068 0.20105 1.17431 0.81379 0.75121 0.49425 0.90358 0.91722 0.80227 -0.02063 -0.22050 0.20115 1.17454 0.81388 0.79341 0.23164 0.89463 0.84134 0.75023 0.12389 0.08871 0.16439 1.17454 0.81388 0.79341 0.23347 0.88211 0.85267 0.75027 0.15447 0.07809 0.16457 1.17426 0.81424 0.73199 0.67680 0.76261 1.00181 0.89606 0.03487 0.24789 0.10699 1.17439 0.81402 0.75577 0.56003 0.89483 0.96012 0.75314 0.06201 0.17957 0.19611 1.17439 0.81402 0.75594 0.56061 0.89397 0.96107 0.75285 0.05819 0.18159 0.19548 1.17444 0.81415 0.75985 0.52514 0.91468 0.92094 0.75845 0.10370 0.01181 0.22536 1.17444 0.81415 0.75986 0.52524 0.92138 0.91462 0.75811 0.13520 -0.01754 0.22331 1.17453 0.81401 0.75793 0.46783 0.88309 0.82984 0.80724 0.09140 -0.04500 0.00665 1.17447 0.81413 0.75101 0.69848 0.81028 0.92811 0.82350 0.13105 0.16072 0.18406 0.50162 0.22495 0.50704 0.23844 0.51060 0.21855 0.51049 0.21818 0.51395 0.24513 0.51394 0.24498 0.50366 0.21458 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 Cl Cl O O N C C C C C C C C C C C H H H H H H H -0.009114 0.014051 -0.201938 -0.187733 -0.216283 0.184187 0.183355 0.123346 0.102501 -0.447504 -0.350018 -0.348125 -0.208522 -0.208770 0.212477 -0.475809 0.273427 0.254524 0.270857 0.271326 0.240918 0.241082 0.281762 0.00000 1.61107808e+00 3.64035370e-01 -3.57044276e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0950 0.9253 -0.9075 4.2952 -93.0262 -113.5516 -104.3524 -0.0658 11.2417 -1.0020 10.6172 -9.9082 -0.7090 -0.0658 11.2417 -1.0020 268.3546 3.1412 -63.1523 75.9377 0.8667 -18.7958 46.0427 -3.0054 -6.3490 4.6993 -5128.2810 -1218.1480 -515.1383 138.0291 343.3533 158.6917 -43.4705 168.1400 -33.5062 -995.8384 -961.0152 -278.8521 -18.4075 82.1920 49.4514 0 -1547.7271394 4.336E-9 6.004E-5 7.8936161,-7.3665236,-0.5270924,-0.0489161,8.3579556,-0.7449751 C01 [X(C11H7Cl2N1O2)] 1.6110781 0.3640354 -0.3570443 @ 0.000002991 0.000031979 -0.000057931 0.000016959 -0.000004528 -0.000015789 0.000044202 -0.000035049 0.000039835 0.000004317 0.000069924 -0.000056724 -0.000105490 0.000295407 -0.000074269 0.000046795 0.000014921 0.000012189 -0.000023402 -0.000044594 -0.000044394 -0.000086816 0.000015707 -0.000033162 0.000088853 -0.000222719 0.000117478 0.000093943 -0.000114798 0.000045028 -0.000048548 0.000008011 -0.000004921 -0.000008944 0.000011979 -0.000013393 0.000025331 -0.000021389 0.000011172 0.000018058 0.000026021 0.000007797 -0.000022668 -0.000056126 0.000067116 -0.000024346 0.000018390 -0.000002799 -0.000002474 0.000002257 -0.000005161 -0.000005351 -0.000004447 -0.000014475 -0.000007082 0.000003579 0.000007231 0.000007983 0.000001412 -0.000007324 0.000001709 0.000002845 0.000004137 0.000003655 0.000005439 -0.000002813 -0.000019677 -0.000004220 0.000021174 249.02919999999983 AuxInfo=1/0/N:13,14,11,12,16,10,15,6,7,8,9,2,1,5,3,4/E:(1,2)(3,4)(8,9)(10,11)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1/rA:23ClClO1O1NC3C3C3C3CC3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;s3s5s6;s4s5s7;s5;s6;s7;s11;s12s13;s1s10;s2s15;s10;s10;s11;s12;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000299381 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C11H7Cl2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 249.02919999999983 0 1 AuxInfo=1/0/N:13,14,11,12,16,10,15,6,7,8,9,2,1,5,3,4/E:(1,2)(3,4)(8,9)(10,11)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1/rA:23ClClO1O1NC3C3C3C3CC3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;s3s5s6;s4s5s7;s5;s6;s7;s11;s12s13;s1s10;s2s15;s10;s10;s11;s12;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12235.inp" -scrdir="/scratch/" chk=000299381-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000299381 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000267 0.000065 0.032689 0.012616 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.548300e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1221.9924397559 190 436 190 65 65 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 23 23 23 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 0 249.02919999999983 AuxInfo=1/0/N:13,14,11,12,16,10,15,6,7,8,9,2,1,5,3,4/E:(1,2)(3,4)(8,9)(10,11)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1/rA:23ClClO1O1NC3C3C3C3CC3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;s3s5s6;s4s5s7;s5;s6;s7;s11;s12s13;s1s10;s2s15;s10;s10;s11;s12;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.347741 0.000000 4.742962 4.977711 0.000000 3.763262 6.608147 4.709290 0.000000 3.336323 5.084746 2.377597 2.382429 0.000000 5.084829 6.604223 2.496963 3.591273 2.327121 0.000000 4.829558 7.019140 3.592185 2.493729 2.327212 1.417151 0.000000 4.272746 5.358979 1.255684 3.569872 1.427749 1.497436 2.366423 0.000000 3.747134 6.181321 3.570812 1.253398 1.431228 2.368663 1.497803 2.372646 0.000000 2.810906 4.222497 2.959025 2.982800 1.468294 3.750450 3.754368 2.551641 2.563518 0.000000 6.307947 7.561019 3.208306 4.881462 3.704864 1.402779 2.459619 2.629062 3.708118 5.086823 0.000000 5.884907 8.285125 4.883575 3.201728 3.704774 2.459844 1.402673 3.706322 2.627623 5.092413 2.880878 0.000000 7.145263 8.749753 4.596126 5.267958 4.683653 2.413114 2.798486 3.862297 4.275759 6.137772 1.419311 2.469761 0.000000 6.965199 9.066666 5.272372 4.590008 4.683664 2.798804 2.412942 4.275198 3.861689 6.140096 2.469838 1.419310 1.418133 0.000000 1.814737 2.799392 3.414504 3.898436 2.491721 4.492484 4.607317 3.267993 3.527995 1.517645 5.730910 5.912619 6.822617 6.898478 0.000000 2.778617 1.795093 3.554419 5.209214 3.492039 5.231363 5.630945 3.865462 4.714656 2.524426 6.313583 6.976728 7.538183 7.820607 1.350767 0.000000 2.939941 4.864973 3.983676 2.547062 2.078171 4.373499 4.036151 3.404074 2.617033 1.105132 5.762945 5.238541 6.658710 6.441993 2.162353 3.289271 0.000000 3.759680 4.414509 2.780955 3.842836 2.101515 4.107326 4.355964 2.753781 3.334020 1.104461 5.335702 5.722509 6.497653 6.657797 2.146667 2.623811 1.800075 0.000000 6.781218 7.550468 3.069468 5.767516 4.242205 2.176918 3.452907 2.933974 4.543050 5.485407 1.094395 3.975226 2.200359 3.468580 6.022096 6.381624 6.295228 5.574028 0.000000 6.074756 8.785998 5.768259 3.060693 4.241587 3.452899 2.176590 4.540362 2.930806 5.494000 3.975216 1.094390 3.468702 2.200645 6.323179 7.498490 5.428760 6.212118 5.069527 0.000000 8.138802 9.576386 5.362253 6.357712 5.721560 3.410294 3.893502 4.787929 5.369717 7.159887 2.179673 3.453799 1.095158 2.175475 7.800250 8.431768 7.723402 7.464376 2.534931 4.365684 0.000000 7.859591 10.080870 6.362276 5.355187 5.721540 3.893810 3.410139 5.369106 4.786807 7.163346 3.453878 2.179681 2.175519 1.095149 7.916496 8.872080 7.393396 7.708334 4.365485 2.535403 2.491605 0.000000 3.797590 2.441177 3.253247 5.689940 3.715593 5.320259 5.902647 3.853269 5.080087 2.776535 6.316825 7.292602 7.631942 8.048820 2.136789 1.092052 3.633605 2.424579 6.250192 7.901037 8.478151 9.130323 0.000000 C11H7Cl2NO2 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 0 249.02919999999983 AuxInfo=1/0/N:13,14,11,12,16,10,15,6,7,8,9,2,1,5,3,4/E:(1,2)(3,4)(8,9)(10,11)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1/rA:23ClClO1O1NC3C3C3C3CC3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;s3s5s6;s4s5s7;s5;s6;s7;s11;s12s13;s1s10;s2s15;s10;s10;s11;s12;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.8551698 0.2297405 0.2032500 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35335 LenC2= 6130 LenP2D= 20104. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 6.86D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 179 180 180 180 180 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1547.45659274407 -1547.20497921670 0.251613527369 -1547.65812296917 -0.453143752470 -1547.69589809122 -0.037775122051 -1547.72257423807 -0.026676146847 -1547.72669748049 -0.004123242416 -1547.72696023918 -0.000262758699 -1547.72701124804 -0.000051008852 -1547.72701627035 -0.000005022310 -1547.72701816310 -0.000001892756 -1547.72714336786 -0.000125204759 -1547.72714352867 -0.000000160804 -1547.72714337947 0.000000149191 -1547.72714376071 -0.000000381232 -1547.72714380831 -0.000000047603 -1547.72714380909 -0.000000000779 -1547.72714380921 -0.000000000119 -1547.72714380920 0.000000000011 -1547.72714380923 -0.000000000038 -1547.72714381 19 1.542205411970e+03 -6.094014714704e+03 1.782089719169e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242909. IVT= 129484 IEndB= 129484 NGot= 939524096 MDV= 774765028 LenX= 774765028 LenY= 774728487 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= 18145 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168120542. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.13D-14 1.39D-09 XBig12= 4.74D+02 1.43D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.13D-14 1.39D-09 XBig12= 2.35D+02 3.44D+00. 69 vectors produced by pass 2 Test12= 1.13D-14 1.39D-09 XBig12= 8.12D-01 1.43D-01. 69 vectors produced by pass 3 Test12= 1.13D-14 1.39D-09 XBig12= 9.39D-04 5.31D-03. 65 vectors produced by pass 4 Test12= 1.13D-14 1.39D-09 XBig12= 3.03D-07 6.42D-05. 15 vectors produced by pass 5 Test12= 1.13D-14 1.39D-09 XBig12= 3.23D-11 6.07D-07. 3 vectors produced by pass 6 Test12= 1.13D-14 1.39D-09 XBig12= 3.95D-15 7.65D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 359 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.027 13.101 155.674 -19.330 -3.037 90.785 327.174 50.116 403.894 -49.896 -13.267 159.684 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1230.900S 2018-04-20T02:09:13.000+02:00 -100.71946 -100.71710 -18.78164 -18.78128 -14.07061 -10.03906 -10.03902 -9.98759 -9.97783 -9.97657 -9.95086 -9.95057 -9.94583 -9.94570 -9.94433 -9.94404 -9.19821 -9.19595 -7.02427 -7.02192 -7.01044 -7.00938 -7.00815 -7.00726 -0.99899 -0.98099 -0.90078 -0.83080 -0.81617 -0.78492 -0.74966 -0.71794 -0.70291 -0.65737 -0.62988 -0.59212 -0.57243 -0.53624 -0.51485 -0.48484 -0.47463 -0.46538 -0.44389 -0.43643 -0.42367 -0.42061 -0.41650 -0.39682 -0.39181 -0.37522 -0.36969 -0.36695 -0.35414 -0.34851 -0.34253 -0.34046 -0.29820 -0.28783 -0.27325 -0.26715 -0.26416 -0.25833 -0.25261 -0.23592 -0.22967 -0.13207 -0.08727 -0.05688 -0.04864 -0.03005 -0.00025 0.00933 0.07837 0.08852 0.08954 0.09930 0.10225 0.10699 0.11949 0.11982 0.12279 0.15315 0.15849 0.16806 0.17938 0.18356 0.20673 0.21953 0.23050 0.23767 0.24383 0.24779 0.26028 0.26125 0.28005 0.28244 0.29917 0.31034 0.31314 0.31740 0.32757 0.33090 0.34138 0.34366 0.34723 0.35260 0.36082 0.36809 0.38102 0.39747 0.41411 0.41693 0.42510 0.43063 0.44330 0.44801 0.45858 0.46412 0.49208 0.51118 0.51502 0.52179 0.53492 0.58779 0.58923 0.60482 0.60906 0.63981 0.64813 0.65623 0.67120 0.68195 0.69421 0.70220 0.72093 0.73781 0.75263 0.77969 0.78474 0.79002 0.79816 0.84016 0.85527 0.86546 0.89295 0.90109 0.92640 0.94080 0.96404 0.98470 0.99860 1.03048 1.06598 1.08985 1.11004 1.13217 1.14995 1.15510 1.18222 1.20843 1.22979 1.28386 1.43058 1.46943 1.65872 1.71294 5.84711 5.85505 5.87989 5.88085 5.90652 5.94421 8.67300 8.86046 22.22260 22.33484 22.45765 22.53483 22.54966 22.55049 22.56263 22.64313 22.65540 22.66174 22.75967 31.47503 41.51862 41.54108 217.55608 217.76879 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 Cl Cl O O N C C C C C C C C C C C H H H H H H H -0.009081 0.014033 -0.201823 -0.187709 -0.216140 0.184266 0.183416 0.123038 0.102423 -0.447374 -0.350059 -0.348174 -0.208554 -0.208758 0.212434 -0.475813 0.273413 0.254526 0.270840 0.271323 0.240934 0.241066 0.281773 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 Cl Cl O O N C C C C C C C C C C C -0.009081 0.014033 -0.201823 -0.187709 -0.216140 0.184266 0.183416 0.123038 0.102423 0.080565 -0.079219 -0.076850 0.032380 0.032308 0.212434 -0.194040 0.00000 1.60097921e+00 -4.74856410e-01 2.59685272e-01 1.95027412e+02 1.31007295e+01 1.55674045e+02 -1.93299524e+01 -3.03695824e+00 9.07845111e+01 -6.3201 -2.1393 -0.0023 -0.0017 -0.0007 5.1646 19.9339 36.8278 41.6051 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 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 19.8902 36.8075 41.5583 106.9190 139.7644 154.2116 172.4382 175.7051 212.8691 240.1830 281.9285 326.9532 338.3673 410.0902 427.4074 455.1558 482.3333 522.9136 564.7300 583.9126 627.8801 659.1754 679.5545 697.9106 723.2874 772.7557 781.2969 786.9658 798.9828 835.2382 908.5062 938.3242 951.8839 976.6546 1008.1728 1015.2786 1069.8680 1076.7906 1101.9147 1168.8580 1171.7234 1204.6616 1243.7898 1284.1787 1311.0601 1322.9842 1369.6490 1416.3599 1435.1345 1453.9348 1454.3079 1614.0715 1618.3290 1632.1689 1648.3463 1679.9113 3015.6205 3079.5460 3141.5186 3154.7290 3166.1460 3176.0992 3194.5536 14.9617 9.6062 8.5373 10.6962 5.1868 15.3865 8.1582 8.7360 6.6321 7.3579 9.1268 2.4645 5.9030 3.1793 4.9798 4.8595 6.8640 7.2182 8.9706 9.0551 6.3416 4.8291 6.1785 5.2525 2.9050 4.2151 1.4350 4.8637 1.7683 5.1533 1.3942 3.8132 5.2346 1.4120 1.3485 2.0495 2.7937 3.4938 2.9700 1.2010 1.9989 3.0082 1.2229 1.4859 1.5592 2.4572 1.6224 6.0269 1.1084 2.6652 2.5167 7.6635 7.8044 11.9581 8.3863 12.0473 1.0585 1.1043 1.0865 1.0906 1.0957 1.1004 1.0939 0.0035 0.0077 0.0087 0.0720 0.0597 0.2156 0.1429 0.1589 0.1771 0.2501 0.4274 0.1552 0.3982 0.3150 0.5360 0.5931 0.9408 1.1629 1.6856 1.8190 1.4730 1.2363 1.6811 1.5074 0.8954 1.4830 0.5161 1.7747 0.6651 2.1181 0.6780 1.9781 2.7945 0.7935 0.8076 1.2447 1.8840 2.3868 2.1247 0.9668 1.6169 2.5721 1.1146 1.4437 1.5790 2.5340 1.7932 7.1235 1.3450 3.3194 3.1361 11.7632 12.0426 18.7690 13.4251 20.0315 5.6712 6.1701 6.3179 6.3953 6.4714 6.5404 6.5771 0.4092 1.5017 0.0356 4.4931 0.0174 1.1269 1.1773 1.5175 0.3565 0.3807 5.3050 4.3283 10.1136 3.4127 2.4301 0.0185 31.3570 7.4047 10.6389 19.9868 24.4185 0.0890 1.3843 13.5621 95.9601 38.8140 22.0269 0.7767 27.3089 2.8282 0.0069 60.7799 51.4180 2.0093 0.0023 1.3900 38.7309 9.1712 2.2350 6.9178 3.7637 12.3178 2.5644 0.3621 114.9596 250.9781 90.8037 6.9655 56.3801 3.8917 10.2451 1.5614 60.8154 352.7025 44.8135 56.2374 16.3910 1.3072 1.6395 4.5238 4.9576 19.8736 12.3064 17 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.25 0.29 0.24 0.24 -0.16 -0.18 -0.02 0.04 0.18 0.02 0.02 -0.16 0.00 0.04 0.01 -0.03 -0.04 0.04 -0.02 -0.04 -0.06 -0.02 0.02 0.09 0.00 0.01 -0.08 0.01 0.06 0.03 -0.05 -0.08 0.09 -0.02 -0.09 -0.13 -0.05 -0.12 0.02 -0.04 -0.13 -0.08 0.00 0.07 0.03 0.20 -0.11 -0.14 0.02 0.06 0.03 0.02 0.06 0.02 -0.06 -0.07 0.17 -0.01 -0.09 -0.21 -0.07 -0.16 0.05 -0.05 -0.17 -0.13 0.35 -0.23 -0.27 -0.24 0.09 0.04 -0.15 0.01 0.14 0.03 -0.02 -0.20 0.04 -0.02 -0.12 0.02 -0.02 -0.19 0.09 -0.02 -0.04 0.09 -0.02 -0.02 0.04 -0.02 -0.16 0.05 -0.02 -0.12 0.04 -0.03 -0.14 0.14 -0.01 0.06 0.15 -0.01 0.12 0.19 -0.01 0.21 0.20 -0.01 0.24 -0.04 -0.01 -0.05 -0.01 -0.03 -0.01 0.06 -0.03 -0.12 0.09 -0.03 -0.13 0.13 -0.01 0.05 0.15 -0.01 0.15 0.24 -0.01 0.31 0.24 -0.01 0.36 0.11 -0.08 -0.07 0.05 0.04 0.09 -0.11 0.18 -0.07 0.20 -0.13 0.21 -0.18 -0.07 -0.19 0.00 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