Gaussian 09 GINC-KIMIK2070 CBGUSER 000026716 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 189.85479999999995 0 1 AuxInfo=1/0/N:7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6,7,8)/rA:14ClClClClCCCCHHHHHH/rB:;;;s1s2;s3s4s5;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23855.inp" -scrdir="/scratch/" chk=000026716.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000026716 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 35 35 35 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 4 5 5 6 7 7 7 8 8 8 5 5 6 6 6 7 8 9 10 11 12 13 14 1.8123 1.8123 1.8123 1.8124 1.5639 1.5352 1.5352 1.095 1.0951 1.0973 1.0972 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 2 2 6 3 3 3 4 4 5 5 5 5 9 9 10 6 6 6 12 12 13 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 2 6 7 6 7 7 4 5 8 5 8 8 9 10 11 10 11 11 12 13 14 13 14 14 105.9283 110.8299 107.1394 110.8337 107.1415 114.5175 105.9302 110.8299 107.1354 110.8328 107.1368 114.5247 112.0227 112.0272 111.3169 107.5702 106.7963 106.7975 111.3195 112.0191 112.0249 106.8032 106.8031 107.5616 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 2 2 2 7 7 7 1 1 1 2 2 2 6 6 6 3 3 3 4 4 4 5 5 5 5 5 5 5 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 3 4 8 3 4 8 3 4 8 9 10 11 9 10 11 9 10 11 12 13 14 12 13 14 12 13 14 180.0 -62.6791 58.6625 62.6808 -179.9982 -58.6567 -58.6625 58.6584 180.0 62.8506 -176.1571 -56.6509 176.1575 -62.8502 56.656 -60.4926 60.4997 -179.9941 56.6547 -62.855 176.1681 -56.6504 -176.16 62.8631 179.9998 60.4901 -60.4868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 74 100 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 14 14 14 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= 2926 NPrTT= 13062 LenC2= 2674 LenP2D= 8316. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 5.97D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00300 0.00300 0.04651 0.04651 0.05686 0.05709 0.05749 0.05750 0.06511 0.06824 0.14057 0.15556 0.16000 0.16000 0.16000 0.16000 0.16052 0.16952 0.17974 0.19825 0.19825 0.25000 0.25165 0.25170 0.25170 0.25741 0.28815 0.28947 0.31651 0.33986 0.34139 0.34233 0.34238 0.34243 0.34587 RFO step: Lambda=-3.26394219D-05 EMin= 2.30000022D-03 1 2 3 0.00207049 0.00000590 0.00000000 0.00000529 0.00000240 0.00000240 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 3.58032 3.58032 3.58031 3.58033 2.96124 2.87918 2.87917 2.08372 2.08372 2.08038 2.08039 2.08372 2.08373 1.85716 1.87948 1.89663 1.87947 1.89663 2.04584 1.85716 1.87948 1.89664 1.87947 1.89663 2.04584 1.91554 1.91554 1.90979 1.90855 1.90717 1.90717 1.90979 1.91555 1.91554 1.90716 1.90716 1.90856 -3.14158 -1.14519 0.99820 1.14522 -3.14158 -0.99819 -0.99818 0.99821 -3.14159 1.08562 -3.09966 -1.00702 3.09966 -1.08562 1.00702 -1.04895 1.04895 -3.14159 1.00703 -1.08561 3.09965 -1.00702 -3.09965 1.08561 -3.14158 1.04897 -1.04895 0.00015 0.00015 0.00015 0.00015 -0.00132 -0.00032 -0.00031 -0.00012 -0.00012 -0.00012 -0.00012 -0.00012 -0.00012 -0.00001 0.00029 -0.00046 0.00029 -0.00046 0.00032 -0.00001 0.00029 -0.00046 0.00029 -0.00046 0.00032 0.00038 0.00038 0.00014 -0.00037 -0.00027 -0.00027 0.00014 0.00038 0.00038 -0.00027 -0.00027 -0.00037 0.00000 0.00027 0.00014 -0.00027 0.00000 -0.00014 -0.00014 0.00014 0.00000 0.00024 0.00026 0.00025 -0.00026 -0.00024 -0.00025 -0.00001 0.00001 0.00000 -0.00025 -0.00024 -0.00026 0.00025 0.00026 0.00024 0.00000 0.00001 -0.00001 0.00037 0.00037 0.00037 0.00037 -0.00171 -0.00045 -0.00045 -0.00011 -0.00011 -0.00021 -0.00022 -0.00011 -0.00011 -0.00050 -0.00045 0.00039 -0.00045 0.00039 0.00051 -0.00050 -0.00045 0.00039 -0.00045 0.00039 0.00051 0.00003 0.00003 0.00000 -0.00014 0.00004 0.00004 0.00000 0.00003 0.00003 0.00004 0.00004 -0.00014 0.00000 -0.00104 -0.00052 0.00104 0.00000 0.00052 0.00052 -0.00052 0.00000 0.00016 0.00002 0.00009 -0.00002 -0.00016 -0.00009 0.00007 -0.00007 0.00000 -0.00009 -0.00016 -0.00002 0.00009 0.00002 0.00016 0.00000 -0.00007 0.00007 0.00163 0.00163 0.00163 0.00163 -0.00587 -0.00138 -0.00138 -0.00030 -0.00030 -0.00039 -0.00039 -0.00030 -0.00031 -0.00095 0.00208 -0.00272 0.00207 -0.00272 0.00204 -0.00095 0.00207 -0.00273 0.00208 -0.00272 0.00204 0.00239 0.00239 0.00059 -0.00219 -0.00161 -0.00161 0.00059 0.00239 0.00240 -0.00161 -0.00161 -0.00219 -0.00007 0.00088 0.00041 -0.00103 -0.00007 -0.00054 -0.00054 0.00041 -0.00006 0.00188 0.00217 0.00202 -0.00215 -0.00186 -0.00201 -0.00014 0.00015 0.00000 -0.00202 -0.00187 -0.00216 0.00202 0.00216 0.00188 -0.00001 0.00014 -0.00015 0.00200 0.00201 0.00201 0.00200 -0.00757 -0.00183 -0.00182 -0.00041 -0.00041 -0.00060 -0.00061 -0.00041 -0.00042 -0.00146 0.00163 -0.00233 0.00162 -0.00234 0.00255 -0.00146 0.00162 -0.00234 0.00163 -0.00234 0.00256 0.00242 0.00242 0.00058 -0.00233 -0.00157 -0.00157 0.00058 0.00241 0.00242 -0.00156 -0.00156 -0.00234 -0.00007 -0.00015 -0.00011 0.00001 -0.00007 -0.00002 -0.00003 -0.00011 -0.00006 0.00203 0.00219 0.00211 -0.00217 -0.00202 -0.00209 -0.00007 0.00008 0.00000 -0.00210 -0.00203 -0.00218 0.00210 0.00218 0.00203 -0.00001 0.00007 -0.00008 3.58232 3.58232 3.58232 3.58233 2.95367 2.87735 2.87735 2.08331 2.08331 2.07978 2.07978 2.08331 2.08331 1.85570 1.88110 1.89430 1.88110 1.89430 2.04839 1.85570 1.88110 1.89430 1.88110 1.89430 2.04839 1.91796 1.91796 1.91037 1.90622 1.90560 1.90560 1.91037 1.91796 1.91796 1.90560 1.90560 1.90622 3.14154 -1.14534 0.99810 1.14523 3.14154 -0.99821 -0.99821 0.99810 3.14154 1.08765 -3.09747 -1.00491 3.09748 -1.08764 1.00492 -1.04903 1.04904 -3.14159 1.00492 -1.08764 3.09748 -1.00491 -3.09747 1.08764 -3.14159 1.04904 -1.04903 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001318 0.000298 0.004045 0.002071 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.710711e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 4 5 5 6 7 7 7 8 8 8 5 5 6 6 6 7 8 9 10 11 12 13 14 1.8946 1.8946 1.8946 1.8946 1.567 1.5236 1.5236 1.1027 1.1027 1.1009 1.1009 1.1027 1.1027 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0013|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 1 1 1 2 2 6 3 3 3 4 4 5 5 5 5 9 9 10 6 6 6 12 12 13 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 2 6 7 6 7 7 4 5 8 5 8 8 9 10 11 10 11 11 12 13 14 13 14 14 106.4073 107.686 108.6689 107.686 108.6691 117.2181 106.4073 107.6862 108.6693 107.6858 108.669 117.2178 109.7525 109.7524 109.4227 109.352 109.2728 109.2728 109.4228 109.7529 109.7524 109.2724 109.2724 109.3523 -DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0004 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 1 1 1 2 2 2 7 7 7 1 1 1 2 2 2 6 6 6 3 3 3 4 4 4 5 5 5 5 5 5 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 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 3 4 8 3 4 8 3 4 8 9 10 11 9 10 11 9 10 11 12 13 14 12 13 14 12 13 180.0009 -65.6143 57.1929 65.6161 180.0008 -57.1919 -57.1917 57.1931 180.0003 62.2013 -177.5974 -57.698 177.5973 -62.2014 57.698 -60.1006 60.1007 -180.0 57.6983 -62.2009 177.5971 -57.6978 -177.597 62.201 -179.9994 60.1014 -DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 189.85479999999995 AuxInfo=1/0/N:7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6,7,8)/rA:14ClClClClCCCCHHHHHH/rB:;;;s1s2;s3s4s5;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;; 0.000000 2.893400 0.000000 4.428934 3.353216 0.000000 3.353216 4.429081 2.893500 0.000000 1.812319 1.812320 2.783197 2.783314 0.000000 2.783197 2.783262 1.812319 1.812400 1.563943 0.000000 2.698364 2.698402 3.233545 3.233615 1.535194 2.606798 0.000000 3.233714 3.233739 2.698337 2.698428 2.606947 1.535247 3.982393 0.000000 2.928334 3.699723 3.632012 2.842390 2.194681 2.892276 1.095026 4.323181 0.000000 3.699782 2.928468 2.842462 3.632201 2.194785 2.892426 1.095089 4.323318 1.767000 0.000000 2.861766 2.861860 4.222801 4.222814 2.187631 3.556859 1.097322 4.789629 1.760014 1.760078 0.000000 4.222831 4.222879 2.861759 2.861803 3.556893 2.187627 4.789487 1.097212 5.007491 5.007636 5.694582 0.000000 3.632142 2.842535 2.928283 3.699746 2.892385 2.194684 4.323181 1.095026 4.890654 4.560431 5.007647 1.760004 0.000000 2.842584 3.632073 3.699636 2.928500 2.892419 2.194706 4.323232 1.094961 4.560396 4.890819 5.007660 1.759951 1.766800 0.000000 1.2071969 0.9353239 0.7083082 -10.04870 -9.91546 -9.91544 -9.19878 -9.19876 -9.19874 -9.19871 -7.02489 -7.02488 -7.02488 -7.02488 -7.01043 -7.01042 -7.01042 -7.01041 -7.01017 -7.01016 -7.01016 -7.01015 -0.88483 -0.83283 -0.77555 -0.75790 -0.69024 -0.68709 -0.60726 -0.51767 -0.46498 -0.45713 -0.44165 -0.42080 -0.38995 -0.37273 -0.35904 -0.35740 -0.35076 -0.30748 -0.30317 -0.29423 -0.28947 -0.27814 -0.27603 -0.26904 -0.25807 -0.06249 -0.05989 -0.02777 0.01915 0.07983 0.11291 0.11560 0.12740 0.15282 0.16958 0.17027 0.17363 0.17688 0.24749 0.25023 0.25068 0.25572 0.31308 0.34957 0.35742 0.36154 0.39408 0.41943 0.43719 0.47338 0.56417 0.56977 0.59214 0.59698 0.61667 0.66260 0.66676 0.68760 0.71593 0.72946 0.74126 0.74437 0.79100 0.81754 0.90559 0.92123 0.97872 0.97946 1.03533 1.07000 1.07664 1.11274 1.11541 1.12433 1.12500 1.28173 5.83205 5.84980 5.87528 5.88099 5.88179 5.89997 5.90025 5.90097 5.91362 5.91439 5.92005 5.95095 8.55605 8.68518 8.73496 8.82426 22.39697 22.53140 22.58995 22.60833 217.43056 217.56338 217.62563 217.72660 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 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0.000000 2.801621 2.801619 1.894620 1.894627 1.567023 0.000000 2.785490 2.785493 3.241348 3.241360 1.523594 2.638350 0.000000 3.241354 3.241341 2.785493 2.785493 2.638343 1.523591 4.013583 0.000000 2.970673 3.779495 3.638068 2.788547 2.161650 2.899087 1.102658 4.322988 0.000000 3.779491 2.970677 2.788538 3.638092 2.161649 2.899086 1.102656 4.322984 1.799305 0.000000 2.922116 2.922119 4.218993 4.218997 2.156115 3.564652 1.100892 4.792726 1.796986 1.796985 0.000000 4.218994 4.218993 2.922127 2.922119 3.564653 2.156117 4.792734 1.100897 4.974768 4.974769 5.679402 0.000000 3.638098 2.788540 2.970681 3.779499 2.899092 2.161654 4.322993 1.102658 4.868198 4.523470 4.974770 1.796986 0.000000 2.788537 3.638062 3.779495 2.970672 2.899078 2.161648 4.322984 1.102660 4.523470 4.868186 4.974757 1.796987 1.799313 0.000000 1.1175760 0.9351447 0.6841789 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= 120 120 120 120 120 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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= 2926 NPrTT= 13062 LenC2= 2669 LenP2D= 8261. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 6.15D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 121 121 121 121 121 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -1995.54837632116 -1995.60458723490 -0.056210913742 -1995.68881029024 -0.084223055342 -1995.69254415210 -0.003733861855 -1995.70180305952 -0.009258907421 -1995.70209838919 -0.000295329677 -1995.70210176546 -0.000003376271 -1995.70225085632 -0.000149090856 -1995.70225101629 -0.000000159970 -1995.70225101064 0.000000005648 -1995.70225102073 -0.000000010085 -1995.70225102173 -0.000000001003 -1995.70225102179 -0.000000000057 -1995.70225102179 -0.000000000001 -1995.70225102 14 1.990155341355e+03 -6.276119753456e+03 1.519440615277e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31077819. IVT= 66194 IEndB= 66194 NGot= 402653184 MDV= 372551866 LenX= 372551866 LenY= 372536049 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.13492035e-05 7.89888432e-05 -3.31129052e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 17 17 17 17 6 6 6 6 1 1 1 1 1 1 -0.006017345 -0.027201101 -0.013382796 -0.006013074 0.027198773 -0.013377108 0.006018704 0.027194338 0.013387479 0.006002130 -0.027172178 0.013368427 0.008287701 -0.000009041 0.034630760 -0.008250708 -0.000007927 -0.034646233 -0.000611921 0.000028066 0.005918835 0.000529635 0.000032443 -0.005857016 0.004278339 -0.005520308 -0.000845088 0.004263145 0.005488984 -0.000868996 -0.003563456 0.000002636 -0.004956837 0.003628731 0.000000756 0.004951138 -0.004267171 0.005529686 0.000846810 -0.004284709 -0.005565125 0.000830625 0.034646233 0.012627976 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1995.71372155663 -1995.71380496806 -0.000083411433 -1995.71378853778 0.000016430278 -1995.71383483007 -0.000046292284 -1995.71383546114 -0.000000631070 -1995.71383549974 -0.000000038599 -1995.71383550018 -0.000000000446 -1995.71383550020 -0.000000000017 -1995.71383550018 0.000000000017 -1995.71383550 9 1.989679712109e+03 -6.245973778184e+03 1.504728515781e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31077819. IVT= 66194 IEndB= 66194 NGot= 402653184 MDV= 372551866 LenX= 372551866 LenY= 372536049 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= 7750 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 O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.717888 -100.717888 -100.717887 -100.717887 -10.058440 -10.058381 -9.923192 -9.923181 -9.196708 -9.196697 -9.196683 -9.196651 -7.022964 -7.022962 -7.022961 -7.022957 -7.008586 -7.008584 -7.008578 -7.008576 -7.008408 -7.008407 -7.008404 -7.008403 -0.863869 -0.806236 -0.764861 -0.748421 -0.697695 -0.693116 -0.608669 -0.511885 -0.456291 -0.453802 -0.437537 -0.420096 -0.380529 -0.376511 -0.360366 -0.355054 -0.351739 -0.305441 -0.293965 -0.292911 -0.289857 -0.277935 -0.277503 -0.273113 -0.259132 -0.093276 -0.086370 -0.057691 -0.009640 0.077642 0.108338 0.111184 0.121531 0.146881 0.162381 0.163528 0.164088 0.168775 0.243902 0.244798 0.245429 0.252161 0.308220 0.351506 0.363250 0.369004 0.387778 0.413817 0.436387 0.464972 0.555542 0.569343 0.586866 0.604102 0.611764 0.664610 0.667248 0.688956 0.714523 0.725356 0.738946 0.739245 0.787585 0.818674 0.897455 0.914718 0.965005 0.982900 1.004991 1.031884 1.074354 1.100512 1.113597 1.123490 1.130310 1.249647 5.830730 5.850249 5.865644 5.866617 5.898432 5.900537 5.900627 5.907362 5.916002 5.922496 5.926430 5.952021 8.547893 8.666115 8.718004 8.771825 22.374539 22.508747 22.584627 22.601814 217.418673 217.532831 217.601436 217.661154 137.016916 137.016909 137.016956 137.017000 15.963163 15.961027 15.954841 15.956025 21.398212 21.398161 21.398087 21.398153 20.478772 20.478824 20.478824 20.478931 20.497437 20.497478 20.497602 20.497625 20.497738 20.497771 20.497822 20.497834 1.948241 2.574859 3.038386 3.289863 1.636029 2.464231 1.691822 2.133192 1.383990 1.762786 1.362464 1.362622 1.707852 1.157515 1.347773 1.299924 1.982976 2.253445 2.350208 2.374296 2.364709 2.408956 2.490082 2.381739 2.679789 2.926351 2.578685 2.650948 2.316456 1.442047 1.797025 1.221410 1.166516 1.323709 0.959320 1.116043 1.008155 1.181303 1.498182 1.467940 1.436544 1.451558 2.329561 2.230053 2.446795 2.077943 2.357572 1.918938 1.822321 2.009856 3.153425 3.099635 3.330262 3.290690 2.862029 2.915480 3.151696 3.017071 3.218151 3.332577 3.188272 3.200810 3.425866 3.011574 3.122129 3.648998 3.143821 3.383246 3.243671 3.833398 2.616034 2.831103 3.007611 2.827396 2.928646 2.939169 16.527826 16.526702 16.554607 16.523142 16.522719 16.603480 16.517667 16.530091 16.510492 16.553931 16.563659 16.533547 34.740235 34.746423 34.796193 34.813742 57.413513 57.391755 57.387056 57.383746 561.618265 561.741989 561.817962 561.883525 1.989679712109D+03 PT204S 2017-04-30T11:13:45.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl Cl Cl C C C C H H H H H H 0.092354 0.092355 0.092347 0.092300 -0.380292 -0.380223 -0.571700 -0.571739 0.252382 0.252365 0.262529 0.262560 0.252367 0.252396 0.00000 -10.05838 -9.92319 -9.92318 -9.19671 -9.19670 -9.19668 -9.19665 -7.02296 -7.02296 -7.02296 -7.02296 -7.00859 -7.00858 -7.00858 -7.00858 -7.00841 -7.00841 -7.00840 -7.00840 -0.86387 -0.80624 -0.76486 -0.74842 -0.69769 -0.69312 -0.60867 -0.51188 -0.45629 -0.45380 -0.43754 -0.42010 -0.38053 -0.37651 -0.36037 -0.35505 -0.35174 -0.30544 -0.29396 -0.29291 -0.28986 -0.27793 -0.27750 -0.27311 -0.25913 -0.09328 -0.08637 -0.05769 -0.00964 0.07764 0.10834 0.11118 0.12153 0.14688 0.16238 0.16353 0.16409 0.16877 0.24390 0.24480 0.24543 0.25216 0.30822 0.35151 0.36325 0.36900 0.38778 0.41382 0.43639 0.46497 0.55554 0.56934 0.58687 0.60410 0.61176 0.66461 0.66725 0.68896 0.71452 0.72536 0.73895 0.73925 0.78758 0.81867 0.89746 0.91472 0.96501 0.98290 1.00499 1.03188 1.07435 1.10051 1.11360 1.12349 1.13031 1.24965 5.83073 5.85025 5.86564 5.86662 5.89843 5.90054 5.90063 5.90736 5.91600 5.92250 5.92643 5.95202 8.54789 8.66611 8.71800 8.77182 22.37454 22.50875 22.58463 22.60181 217.41867 217.53283 217.60144 217.66115 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.71789 -100.71789 -100.71789 -100.71789 -10.05844 -10.05838 -9.92319 -9.92318 -9.19671 -9.19670 -9.19668 -9.19665 -7.02296 -7.02296 -7.02296 -7.02296 -7.00859 -7.00858 -7.00858 -7.00858 -7.00841 -7.00841 -7.00840 -7.00840 -0.86387 -0.80624 -0.76486 -0.74842 -0.69769 -0.69312 -0.60867 -0.51188 -0.45629 -0.45380 -0.43754 -0.42010 -0.38053 -0.37651 -0.36037 -0.35505 -0.35174 -0.30544 -0.29396 -0.29291 -0.28986 -0.27793 -0.27750 -0.27311 -0.25913 -0.09328 -0.08637 -0.05769 -0.00964 0.07764 0.10834 0.11118 0.12153 0.14688 0.16238 0.16353 0.16409 0.16877 0.24390 0.24480 0.24543 0.25216 0.30822 0.35151 0.36325 0.36900 0.38778 0.41382 0.43639 0.46497 0.55554 0.56934 0.58687 0.60410 0.61176 0.66461 0.66725 0.68896 0.71452 0.72536 0.73895 0.73925 0.78758 0.81867 0.89746 0.91472 0.96501 0.98290 1.00499 1.03188 1.07435 1.10051 1.11360 1.12349 1.13031 1.24965 5.83073 5.85025 5.86564 5.86662 5.89843 5.90054 5.90063 5.90736 5.91600 5.92250 5.92643 5.95202 8.54789 8.66611 8.71800 8.77182 22.37454 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-0.85542 0.03311 0.72625 1.03411 -0.20318 -0.70580 -0.91218 0.49766 0.50816 -1.42310 -1.47007 0.28605 -0.03243 -0.02148 -0.00853 -0.04189 -0.00633 0.00724 0.00452 0.08357 0.18489 -0.05897 -0.01196 -0.07589 -0.14175 -0.14099 0.00084 -0.04023 -0.04817 0.05500 -0.10403 0.09933 -0.02941 -0.02615 0.00079 -0.00896 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74386 1.22399 0.97467 1.01139 1.08899 0.92362 1.79897 1.78869 1.79918 0.22779 0.22884 0.22776 0.87329 0.74008 0.87624 0.88936 0.66047 0.88311 0.74386 1.22399 0.97467 1.01139 1.08899 0.92362 1.79897 1.78869 1.79918 0.22779 0.22884 0.22776 0.87328 0.74007 0.87627 0.88935 0.66045 0.88314 0.74386 1.22399 0.97467 1.01139 1.08899 0.92362 1.79897 1.78869 1.79918 0.22779 0.22884 0.22776 0.87329 0.74009 0.87624 0.88936 0.66048 0.88310 0.74386 1.22399 0.97467 1.01139 1.08899 0.92362 1.79897 1.78869 1.79918 0.22779 0.22884 0.22776 0.87328 0.74007 0.87627 0.88935 0.66045 0.88314 1.17486 0.81371 0.72947 0.79242 0.81688 0.69119 0.87444 0.09014 0.15837 0.14530 1.17486 0.81371 0.72947 0.79242 0.81688 0.69119 0.87444 0.09014 0.15837 0.14530 1.17422 0.81430 0.72632 0.66635 0.94570 0.95711 0.81866 0.20148 0.19796 0.05332 1.17422 0.81430 0.72632 0.66635 0.94570 0.95711 0.81867 0.20148 0.19796 0.05331 0.50208 0.24672 0.50208 0.24672 0.50476 0.23483 0.50476 0.23483 0.50208 0.24672 0.50208 0.24672 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl Cl Cl C C C C H H H H H H 0.039698 0.039698 0.039699 0.039696 -0.286792 -0.286791 -0.555415 -0.555414 0.251199 0.251199 0.260412 0.260411 0.251200 0.251199 0.00000 7.03123101e-07 1.90785007e-05 -2.39367907e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0000 0.0000 -77.9082 -78.4788 -71.3698 0.0004 -5.2433 -0.0005 -1.9893 -2.5598 4.5491 0.0004 -5.2433 -0.0005 -0.0103 0.0012 -0.0017 -0.0034 0.0005 -0.0011 -0.0032 0.0005 -0.0006 0.0000 -953.0396 -758.7617 -467.0588 0.0028 -78.0116 0.0000 -0.0105 -71.3494 -0.0088 -285.9321 -231.5470 -196.9598 -0.0043 -10.7041 0.0024 0 -1995.7138355 3.533E-9 5.642E-4 -1.4789881,-1.9031771,3.3821652,0.0002639,-3.898234,-0.0003949 C01 [X(C4H6Cl4)] 0.0000007 0.0000191 -0.0000024 @ -0.000339312 -0.000074624 0.000097080 -0.000339207 0.000075015 0.000097419 0.000339150 0.000075228 -0.000097427 0.000339164 -0.000074082 -0.000097546 0.002201394 -0.000000408 -0.000271409 -0.002202274 -0.000001185 0.000272779 -0.000075234 -0.000000527 -0.001091459 0.000079187 -0.000001430 0.001088850 -0.000195240 0.000209995 0.000232994 -0.000194942 -0.000209130 0.000233671 0.000103972 -0.000000066 0.000152819 -0.000106691 -0.000000018 -0.000152302 0.000194636 -0.000210331 -0.000232748 0.000195399 0.000211563 -0.000232723 189.85479999999995 AuxInfo=1/0/N:7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6,7,8)/rA:14ClClClClCCCCHHHHHH/rB:;;;s1s2;s3s4s5;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000026716 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C4H6Cl4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 189.85479999999995 0 1 AuxInfo=1/0/N:7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6,7,8)/rA:14ClClClClCCCCHHHHHH/rB:;;;s1s2;s3s4s5;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24446.inp" -scrdir="/scratch/" chk=000026716-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 000026716 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 35 35 35 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 0 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 (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| 0.002177 0.000573 0.009474 0.005482 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.313764e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 755.8516784148 124 264 124 49 49 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 189.85479999999995 AuxInfo=1/0/N:7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6,7,8)/rA:14ClClClClCCCCHHHHHH/rB:;;;s1s2;s3s4s5;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;; 0.000000 3.034314 0.000000 4.519048 3.348856 0.000000 3.348826 4.519048 3.034313 0.000000 1.894624 1.894623 2.801622 2.801621 0.000000 2.801621 2.801620 1.894621 1.894627 1.567024 0.000000 2.785489 2.785492 3.241349 3.241360 1.523593 2.638349 0.000000 3.241354 3.241342 2.785493 2.785492 2.638344 1.523592 4.013583 0.000000 2.970673 3.779495 3.638068 2.788547 2.161650 2.899086 1.102658 4.322988 0.000000 3.779492 2.970678 2.788538 3.638092 2.161649 2.899086 1.102657 4.322984 1.799305 0.000000 2.922116 2.922120 4.218993 4.218998 2.156115 3.564653 1.100893 4.792727 1.796986 1.796985 0.000000 4.218995 4.218993 2.922126 2.922119 3.564653 2.156118 4.792734 1.100897 4.974767 4.974769 5.679403 0.000000 3.638098 2.788541 2.970681 3.779498 2.899092 2.161653 4.322993 1.102658 4.868198 4.523470 4.974770 1.796985 0.000000 2.788538 3.638062 3.779495 2.970673 2.899078 2.161648 4.322984 1.102660 4.523470 4.868186 4.974757 1.796988 1.799312 0.000000 C4H6Cl4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 189.85479999999995 AuxInfo=1/0/N:7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6,7,8)/rA:14ClClClClCCCCHHHHHH/rB:;;;s1s2;s3s4s5;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;; 1.1175762 0.9351445 0.6841788 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= 2926 NPrTT= 13062 LenC2= 2669 LenP2D= 8261. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 6.15D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 120 120 120 120 120 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -1995.56397097073 -1995.61494392126 -0.050972950522 -1995.69407311803 -0.079129196771 -1995.69268257490 0.001390543126 -1995.71333769932 -0.020655124423 -1995.71360963490 -0.000271935574 -1995.71361454663 -0.000004911733 -1995.71387527015 -0.000260723523 -1995.71387554372 -0.000000273564 -1995.71387556230 -0.000000018578 -1995.71387557263 -0.000000010336 -1995.71387557276 -0.000000000125 -1995.71387557283 -0.000000000070 -1995.71387557285 -0.000000000025 -1995.71387557 14 1.989679814635e+03 -6.245973582580e+03 1.504728213958e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31078019. IVT= 66394 IEndB= 66394 NGot= 402653184 MDV= 372551666 LenX= 372551666 LenY= 372535849 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= 7750 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 402652916 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31024622. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 8.17D-15 2.22D-09 XBig12= 1.71D+02 6.25D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 8.17D-15 2.22D-09 XBig12= 2.87D+01 1.21D+00. 42 vectors produced by pass 2 Test12= 8.17D-15 2.22D-09 XBig12= 3.80D-01 1.14D-01. 42 vectors produced by pass 3 Test12= 8.17D-15 2.22D-09 XBig12= 1.98D-04 2.42D-03. 34 vectors produced by pass 4 Test12= 8.17D-15 2.22D-09 XBig12= 8.49D-08 5.90D-05. 3 vectors produced by pass 5 Test12= 8.17D-15 2.22D-09 XBig12= 4.78D-12 4.01D-07. 2 vectors produced by pass 6 Test12= 8.17D-15 2.22D-09 XBig12= 5.60D-16 3.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 207 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 81.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 78.360 0.000 97.024 -6.266 0.000 68.518 129.817 0.000 203.979 -23.885 0.000 102.377 (Enter /mnt/data/applications/G09/g09/l716.exe) PT268.100S 2017-04-30T11:15:14.000+02:00 -100.71789 -100.71789 -100.71789 -100.71789 -10.05843 -10.05837 -9.92319 -9.92318 -9.19671 -9.19670 -9.19669 -9.19666 -7.02297 -7.02296 -7.02296 -7.02296 -7.00859 -7.00859 -7.00858 -7.00858 -7.00841 -7.00841 -7.00841 -7.00841 -0.86387 -0.80624 -0.76487 -0.74843 -0.69769 -0.69312 -0.60867 -0.51189 -0.45629 -0.45380 -0.43753 -0.42010 -0.38053 -0.37651 -0.36037 -0.35506 -0.35174 -0.30545 -0.29398 -0.29292 -0.28986 -0.27794 -0.27751 -0.27312 -0.25914 -0.09328 -0.08637 -0.05770 -0.00964 0.07766 0.10833 0.11119 0.12155 0.14688 0.16238 0.16353 0.16409 0.16878 0.24391 0.24480 0.24543 0.25215 0.30824 0.35149 0.36325 0.36899 0.38779 0.41384 0.43643 0.46507 0.55554 0.56934 0.58684 0.60410 0.61175 0.66458 0.66724 0.68897 0.71454 0.72536 0.73897 0.73931 0.78757 0.81867 0.89748 0.91471 0.96505 0.98288 1.00499 1.03188 1.07435 1.10050 1.11358 1.12348 1.13029 1.24965 5.83070 5.85022 5.86561 5.86660 5.89847 5.90050 5.90067 5.90737 5.91605 5.92246 5.92642 5.95201 8.54788 8.66610 8.71799 8.77181 22.37455 22.50875 22.58463 22.60182 217.41867 217.53283 217.60143 217.66115 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl Cl Cl C C C C H H H H H H 0.039629 0.039629 0.039631 0.039628 -0.286605 -0.286605 -0.555445 -0.555445 0.251194 0.251194 0.260405 0.260404 0.251194 0.251193 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 Cl Cl Cl Cl C C C C 0.039629 0.039629 0.039631 0.039628 -0.286605 -0.286605 0.207347 0.207347 0.00000 1.65211734e-07 -1.88432676e-05 1.48235014e-06 7.83604542e+01 4.17642901e-05 9.70235239e+01 -6.26647331e+00 -3.48627546e-05 6.85178513e+01 -7.1925 -0.0005 0.0027 0.0031 12.1327 14.0393 80.1261 155.2670 203.4992 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 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 80.1261 155.2670 203.4987 216.0323 228.0610 267.2508 268.5159 276.2195 276.7351 322.4176 337.3336 350.2018 395.0177 527.6063 587.8851 614.2863 670.7889 819.9826 1030.6414 1077.5203 1077.6437 1098.7276 1112.9947 1195.0701 1393.5719 1394.3081 1454.1001 1454.5364 1455.3780 1457.7290 3013.0770 3013.5611 3118.5348 3118.7715 3130.5387 3131.3503 8.9107 29.0346 33.3130 4.4192 2.3655 1.0506 11.4631 4.2810 1.4762 3.0493 4.6474 7.9766 4.3605 4.7381 5.1395 5.4949 4.2807 2.6474 2.8090 1.5406 1.4882 2.1393 2.4745 4.4352 1.1908 1.1955 1.0416 1.0420 1.0416 1.0461 1.0347 1.0346 1.1004 1.1005 1.1009 1.1005 0.0337 0.4124 0.8128 0.1215 0.0725 0.0442 0.4870 0.1924 0.0666 0.1868 0.3116 0.5764 0.4009 0.7771 1.0465 1.2217 1.1348 1.0488 1.7580 1.0539 1.0182 1.5216 1.8060 3.7320 1.3625 1.3693 1.2975 1.2989 1.2998 1.3097 5.5344 5.5360 6.3051 6.3069 6.3569 6.3579 0.9897 0.6313 0.0000 6.6781 0.0000 0.1201 3.7769 0.0000 0.0000 3.4888 0.0000 0.0000 11.2241 0.0000 58.1448 156.1554 0.0000 0.0000 61.1949 0.0431 85.4827 41.6616 0.0000 0.0000 62.2080 0.0010 21.5977 0.0003 22.8590 0.0000 3.7203 0.0015 0.0041 5.3363 0.0032 6.7156 17 17 17 17 6 6 6 6 1 1 1 1 1 1 -0.08 -0.06 0.19 0.08 -0.06 -0.19 -0.08 -0.06 0.19 0.08 -0.06 -0.19 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