Gaussian 09 GINC-KIMIK2068 CBGUSER 000094511 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 238.43209999999993 0 1 AuxInfo=1/0/N:12,11,10,7,9,8,13,3,2,1,4,5,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.1/rA:16ClClClOOO1C3C3C3C3C3C3C3HHH/rB:;;;;;;s4s7;s1s7;s2s8;s3s9;s10s11;s5s6s7;s12;s4;s5;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21587.inp" -scrdir="/scratch/" chk=000094511.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 000094511 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 35 35 16 16 16 12 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 5 5 6 7 7 7 8 9 10 11 12 9 10 11 8 15 13 16 13 8 9 13 10 11 12 12 14 1.7368 1.7258 1.7299 1.3655 0.97 1.3601 0.981 1.2244 1.395 1.3949 1.4613 1.395 1.3949 1.3949 1.395 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 13 8 8 9 4 4 7 1 1 7 2 2 8 3 3 9 10 10 11 5 5 6 4 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 16 9 13 13 7 10 10 7 11 11 8 12 12 9 12 12 11 14 14 6 7 7 111.372 111.859 119.9951 118.671 121.3338 119.8677 120.1229 120.0093 119.3816 120.6135 120.0049 121.0789 118.9312 119.9899 122.47 117.5324 119.9976 120.0033 119.874 120.1227 122.2086 111.6904 126.1011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 16 16 9 9 13 13 8 8 13 13 8 8 9 9 4 4 7 7 1 1 7 7 2 2 8 8 3 3 9 9 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 8 8 13 13 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 7 10 6 7 4 10 4 10 1 11 1 11 5 6 5 6 2 12 2 12 3 12 3 12 11 14 11 14 10 14 10 14 -2.0073 177.9272 -0.0552 179.9443 179.9581 0.0235 -0.0008 -179.9354 179.9671 0.0094 -0.075 179.9672 -60.0514 119.9481 119.9902 -60.0103 -0.0388 -179.9768 179.8956 -0.0424 0.0387 -179.9807 179.9959 -0.0234 -179.911 0.0634 0.0283 -179.9973 179.9862 0.0118 0.0046 -179.9698 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 81 100 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 16 16 16 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= 4656 NPrTT= 22857 LenC2= 4069 LenP2D= 13405. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 2.80D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00161 0.01742 0.02019 0.02102 0.02116 0.02155 0.02155 0.02156 0.02172 0.02230 0.02647 0.05186 0.07308 0.14559 0.15992 0.19624 0.20385 0.22454 0.23987 0.24780 0.25000 0.25081 0.25167 0.27738 0.29122 0.31198 0.31966 0.32643 0.35023 0.37196 0.38652 0.42501 0.44567 0.46106 0.46692 0.47191 0.50336 0.51221 0.53186 0.60253 0.92943 1.15292 RFO step: Lambda=-8.70524797D-08. 1 2 0.00047967 0.00000015 0.00000034 0.00000031 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 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 3.40397 3.40640 3.41742 2.58630 1.91807 2.72810 1.87474 2.34985 2.73632 2.71743 2.80518 2.68829 2.65823 2.63730 2.66751 2.06487 1.90833 1.90611 2.06801 2.10841 2.10676 2.17483 2.03074 2.07761 2.12757 2.05571 2.09991 2.07850 2.08232 2.12236 2.12690 2.04601 2.11027 2.08820 2.10096 2.09403 2.06161 1.94865 2.27292 0.00160 -3.14011 -0.00043 3.14059 -3.14042 0.00130 0.00153 -3.13994 3.14018 -0.00067 -0.00177 3.14056 -0.00488 3.13605 3.13708 -0.00517 -0.00070 3.14063 3.14078 -0.00108 0.00041 -3.14111 3.14129 -0.00023 3.14151 0.00028 0.00018 -3.14105 -3.14104 0.00020 0.00049 -3.14147 -0.00002 0.00001 -0.00002 -0.00005 -0.00005 -0.00009 0.00000 0.00005 0.00002 -0.00004 -0.00003 -0.00002 0.00003 0.00000 0.00002 0.00000 -0.00007 0.00000 0.00001 0.00002 -0.00004 -0.00004 0.00004 0.00000 -0.00006 0.00007 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00003 0.00003 -0.00006 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00005 0.00001 0.00001 0.00003 0.00003 0.00000 -0.00007 -0.00002 0.00003 0.00002 -0.00005 -0.00005 0.00006 -0.00001 -0.00008 0.00008 0.00000 0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00011 -0.00005 -0.00006 0.00045 0.00035 -0.00013 -0.00003 0.00005 0.00016 0.00035 0.00046 0.00011 -0.00019 -0.00018 -0.00048 -0.00065 -0.00053 -0.00035 -0.00023 0.00001 0.00004 -0.00009 -0.00006 -0.00006 -0.00018 0.00023 0.00011 0.00001 -0.00005 -0.00002 -0.00007 -0.00012 -0.00006 -0.00001 0.00005 -0.00007 0.00007 -0.00007 -0.00004 -0.00014 -0.00035 -0.00001 0.00003 0.00008 -0.00003 0.00000 -0.00009 0.00003 -0.00001 0.00004 -0.00001 -0.00021 0.00014 0.00000 0.00002 -0.00001 -0.00011 0.00012 0.00000 -0.00011 0.00011 0.00000 -0.00001 -0.00003 0.00003 0.00009 -0.00008 -0.00001 -0.00001 -0.00001 0.00002 0.00011 0.00012 -0.00023 -0.00047 -0.00055 -0.00018 -0.00018 0.00007 0.00015 0.00010 0.00019 -0.00079 -0.00018 -0.00083 -0.00022 -0.00014 -0.00014 -0.00010 -0.00010 0.00013 0.00009 0.00005 0.00002 0.00050 0.00064 -0.00009 0.00005 -0.00019 -0.00002 -0.00015 0.00002 0.00025 0.00009 0.00012 -0.00005 -0.00008 0.00008 -0.00006 -0.00006 -0.00014 -0.00035 -0.00001 0.00005 0.00008 -0.00005 -0.00005 -0.00008 0.00005 0.00002 0.00007 -0.00001 -0.00028 0.00012 0.00003 0.00004 -0.00006 -0.00016 0.00018 -0.00001 -0.00019 0.00019 0.00000 0.00000 -0.00002 0.00002 0.00012 -0.00009 -0.00003 0.00001 -0.00002 0.00001 0.00022 0.00008 -0.00030 -0.00001 -0.00020 -0.00031 -0.00020 0.00012 0.00031 0.00045 0.00064 -0.00068 -0.00037 -0.00101 -0.00070 -0.00079 -0.00066 -0.00045 -0.00033 0.00014 0.00013 -0.00003 -0.00005 0.00044 0.00046 0.00014 0.00016 -0.00018 -0.00007 -0.00017 -0.00005 0.00014 0.00002 0.00011 0.00000 3.40389 3.40648 3.41735 2.58624 1.91793 2.72775 1.87473 2.34990 2.73640 2.71738 2.80513 2.68821 2.65828 2.63732 2.66758 2.06487 1.90805 1.90623 2.06804 2.10844 2.10670 2.17467 2.03092 2.07759 2.12738 2.05590 2.09991 2.07850 2.08231 2.12238 2.12703 2.04592 2.11024 2.08821 2.10094 2.09404 2.06183 1.94873 2.27262 0.00159 -3.14032 -0.00074 3.14039 -3.14030 0.00161 0.00198 -3.13929 3.13950 -0.00104 -0.00278 3.13986 -0.00567 3.13539 3.13663 -0.00550 -0.00056 3.14076 3.14074 -0.00112 0.00085 -3.14064 3.14143 -0.00006 3.14133 0.00021 0.00001 -3.14111 -3.14090 0.00022 0.00059 -3.14147 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000025 0.002367 0.000480 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.041161e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 4 4 5 5 6 7 7 7 8 9 10 11 12 9 10 11 8 15 13 16 13 8 9 13 10 11 12 12 14 1.8013 1.8026 1.8084 1.3686 1.015 1.4436 0.9921 1.2435 1.448 1.438 1.4844 1.4226 1.4067 1.3956 1.4116 1.0927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 13 8 8 9 4 4 7 1 1 7 2 2 8 3 3 9 10 10 11 5 5 6 4 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 16 9 13 13 7 10 10 7 11 11 8 12 12 9 12 12 11 14 14 6 7 7 109.3391 109.212 118.4885 120.8027 120.7087 124.6088 116.353 119.0382 121.9008 117.7832 120.316 119.0891 119.3084 121.6025 121.8626 117.2279 120.9095 119.6453 120.3759 119.9789 118.1218 111.6494 130.2287 -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 = -0.0001|-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 = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 15 15 16 16 9 9 13 13 8 8 13 13 8 8 9 9 4 4 7 7 1 1 7 7 2 2 8 8 3 3 9 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 8 8 13 13 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 7 10 6 7 4 10 4 10 1 11 1 11 5 6 5 6 2 12 2 12 3 12 3 12 11 14 11 14 10 14 10 0.0916 -179.9153 -0.0245 179.9427 -179.9327 0.0743 0.0879 -179.905 179.9192 -0.0383 -0.1015 179.9411 -0.2796 179.6825 179.7416 -0.2963 -0.0402 179.9449 179.9533 -0.0616 0.0237 -179.9721 179.9828 -0.013 179.9953 0.016 0.0103 -179.969 -179.9682 0.0112 0.0278 -DE/DX = 0.0|-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 0 238.43209999999993 AuxInfo=1/0/N:12,11,10,7,9,8,13,3,2,1,4,5,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.1/rA:16ClClClOOO1C3C3C3C3C3C3C3HHH/rB:;;;;;;s4s7;s1s7;s2s8;s3s9;s10s11;s5s6s7;s12;s4;s5;/rC:;;;;;;;;;;;;;;;; 0.000000 6.252411 0.000000 3.208285 5.354112 0.000000 5.095544 2.986001 5.884112 0.000000 3.964963 5.438193 6.089882 2.824458 0.000000 3.141242 6.109146 5.733467 3.690599 2.263670 0.000000 2.709112 4.014564 4.030247 2.389032 2.335495 2.396491 0.000000 4.009468 2.722177 4.518763 1.365455 2.912898 3.437975 1.394950 0.000000 1.736772 4.515647 2.743985 3.661699 3.428538 3.110826 1.394893 2.416016 0.000000 4.526709 1.725836 3.985445 2.392165 4.221094 4.672308 2.416296 1.395018 2.789998 0.000000 2.725741 3.995043 1.729922 4.155284 4.591868 4.437106 2.416115 2.789832 1.394928 2.416241 0.000000 4.020835 2.693257 2.677665 3.663764 4.910853 5.075854 2.789948 2.416056 2.416157 1.394946 1.395043 0.000000 3.018598 5.175580 5.233246 2.777801 1.360092 1.224394 1.461343 2.457127 2.490241 3.742480 3.764176 4.251030 0.000000 4.882872 2.829210 2.804166 4.543280 5.967620 6.147712 3.878086 3.401386 3.403122 2.154538 2.157273 1.088140 5.339126 0.000000 5.002272 3.954563 6.311832 0.970008 2.173668 3.073270 2.433274 1.941840 3.821243 3.209697 4.597117 4.356970 2.267095 5.318589 0.000000 4.506941 6.333588 6.925962 3.564425 0.981033 2.381268 3.205898 3.823082 4.243420 5.165737 5.483890 5.866174 1.950860 6.931248 2.753256 0.000000 0.6033308 0.5169733 0.2883927 -18.79954 -10.07405 -10.01129 -9.99852 -9.98863 -9.98625 -9.96087 -9.94932 -9.21154 -9.20816 -9.20534 -7.03743 -7.03399 -7.03120 -7.02340 -7.02243 -7.01987 -7.01923 -7.01716 -7.01627 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5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 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 H 1S 2S 15 H 1S 2S 16 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74383 1.22401 0.97491 1.00896 1.09620 0.91729 1.79802 1.78791 1.80230 0.22705 0.22797 0.22722 0.87088 0.74088 0.91900 0.80214 0.62124 0.93981 0.74382 1.22403 0.97461 1.00956 1.09354 0.91897 1.79733 1.78869 1.80240 0.22720 0.22783 0.22746 0.86120 0.75163 0.91790 0.80040 0.63346 0.95280 0.74383 1.22403 0.97462 1.00957 1.09261 0.91964 1.79736 1.78858 1.80254 0.22726 0.22787 0.22746 0.86095 0.74990 0.91966 0.80369 0.63189 0.95615 1.13222 0.85950 0.94730 0.87939 1.04985 1.13046 1.30748 0.21554 0.34568 0.50389 1.13230 0.85943 0.95172 0.87255 1.07855 1.22262 1.17450 0.27242 0.45454 0.37760 1.13252 0.85913 0.97977 0.84860 1.22566 1.04742 1.11130 0.32835 0.32118 0.30600 1.17412 0.81393 0.74964 0.32344 0.89101 0.91916 0.88140 -0.07152 -0.29872 0.23413 1.17432 0.81387 0.77332 0.25541 0.92052 0.82437 0.83464 -0.14411 0.03320 0.16926 1.17431 0.81383 0.73623 0.71272 0.90694 0.84337 0.85656 0.04283 0.00971 0.24330 1.17427 0.81396 0.74099 0.65525 0.90114 0.85472 0.87239 0.03464 0.03642 0.26386 1.17428 0.81395 0.74027 0.62624 0.90226 0.84631 0.87273 -0.08152 0.00340 0.24616 1.17434 0.81401 0.75356 0.49584 0.95953 0.89458 0.77902 0.17150 -0.04027 0.19938 1.17448 0.81384 0.80048 0.24695 0.93678 0.76774 0.79840 0.16051 0.20356 0.09534 0.50870 0.20444 0.48766 0.12940 0.47389 0.12590 1.4962 1.0242 -1.1116 2.1268 -82.1988 -100.5090 -97.1422 7.6193 -5.6871 1.4869 11.0845 -7.2257 -3.8589 7.6193 -5.6871 1.4869 102.3688 40.8714 3.0133 40.4467 43.2154 -24.2529 23.5251 17.9556 1.3893 3.1345 -1770.5714 -2132.6562 -166.3777 123.2728 -94.9500 44.8267 -12.4920 2.1988 -11.9568 -650.1808 -367.7793 -385.6325 -3.4960 2.3528 16.0928 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.43209999999993 AuxInfo=1/0/N:12,11,10,7,9,8,13,3,2,1,4,5,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.1/rA:16ClClClOOO1C3C3C3C3C3C3C3HHH/rB:;;;;;;s4s7;s1s7;s2s8;s3s9;s10s11;s5s6s7;s12;s4;s5;/rC:;;;;;;;;;;;;;;;; 0.000000 6.426341 0.000000 3.201468 5.503505 0.000000 5.330620 2.927335 6.009297 0.000000 4.598741 5.294888 6.560437 2.471103 0.000000 2.892840 6.523876 5.688219 4.226881 2.307090 0.000000 2.837290 4.133180 4.152578 2.494180 2.422581 2.476715 0.000000 4.164204 2.786840 4.646487 1.368610 2.760285 3.739613 1.447997 0.000000 1.801304 4.627037 2.816884 3.766809 3.770552 3.035488 1.438003 2.480105 0.000000 4.624275 1.802589 4.066764 2.371783 4.182859 4.942702 2.473896 1.422584 2.824483 0.000000 2.754201 4.085376 1.808419 4.204491 4.887384 4.437205 2.467525 2.839317 1.406674 2.426751 0.000000 4.086076 2.767659 2.756605 3.668492 5.058962 5.230242 2.857803 2.460119 2.451795 1.395598 1.411587 0.000000 3.158114 5.334249 5.354363 2.989182 1.443647 1.243488 1.484440 2.549837 2.540002 3.840131 3.827347 4.342235 0.000000 4.927800 2.899605 2.862480 4.535657 6.121081 6.306666 3.950474 3.449136 3.438079 2.164231 2.174390 1.092684 5.434898 0.000000 5.283794 3.942330 6.488384 1.014999 1.580661 3.645051 2.537971 1.955343 3.957785 3.231386 4.690229 4.410574 2.480889 5.364173 0.000000 5.058813 6.265642 7.337142 3.395105 0.992069 2.361634 3.276941 3.750127 4.520832 5.172581 5.735559 6.010552 2.002720 7.082823 2.430518 0.000000 0.5911847 0.4880608 0.2673484 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= 154 154 154 154 154 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 4656 NPrTT= 22857 LenC2= 4055 LenP2D= 13247. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 3.31D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 151 151 151 152 152 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -1873.27670832480 -1873.22608113870 0.050627186094 -1873.40169593924 -0.175614800536 -1873.31130230649 0.090393632753 -1873.50385670420 -0.192554397716 -1873.51523355606 -0.011376851864 -1873.51697765047 -0.001744094408 -1873.51712416264 -0.000146512170 -1873.51714152823 -0.000017365590 -1873.51714304303 -0.000001514793 -1873.51726871574 -0.000125672716 -1873.51726887460 -0.000000158859 -1873.51726863514 0.000000239464 -1873.51726901655 -0.000000381409 -1873.51726902061 -0.000000004066 -1873.51726902107 -0.000000000459 -1873.51726902114 -0.000000000073 -1873.51726902114 -0.000000000001 -1873.51726902115 -0.000000000007 -1873.51726902 19 1.868560543966e+03 -6.618758078086e+03 1.784740467089e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137502. IVT= 97302 IEndB= 97302 NGot= 402653184 MDV= 319602243 LenX= 319602243 LenY= 319576202 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.88654238e-01 4.02943292e-01 -4.37353603e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 17 8 8 8 6 6 6 6 6 6 6 1 1 1 0.015254469 -0.029254537 -0.001982486 -0.017139024 0.032880560 0.000998541 -0.017288613 -0.032957619 -0.001461070 -0.017352559 0.024204266 0.004257894 -0.000305292 0.022291768 -0.027687417 0.024101584 -0.016107443 0.027566155 -0.008987136 -0.006747029 -0.002777383 0.004927320 0.004502767 -0.002591417 -0.007170113 0.005821464 0.003219608 0.001449967 -0.018247263 -0.000266230 0.004302641 0.016663208 0.000670604 -0.002986355 0.004741690 -0.000030629 -0.006296210 -0.009742934 0.003608120 -0.003138114 -0.000042013 0.000072159 0.017580456 0.002853584 -0.003856454 0.013046979 -0.000860470 0.000260004 0.032957619 0.013866293 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1873.54592272954 -1873.54595532799 -0.000032598445 -1873.54595533279 -0.000000004808 -1873.54595546811 -0.000000135313 -1873.54595565414 -0.000000186029 -1873.54595566637 -0.000000012230 -1873.54595566651 -0.000000000139 -1873.54595566654 -0.000000000037 -1873.54595566660 -0.000000000057 -1873.54595567 9 1.867527561530e+03 -6.571174038369e+03 1.761746177251e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137502. IVT= 97302 IEndB= 97302 NGot= 402653184 MDV= 319602243 LenX= 319602243 LenY= 319576202 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.727862 -100.727259 -100.723397 -18.852106 -18.813577 -18.799733 -10.077256 -10.024433 -10.011503 -9.999352 -9.995240 -9.980600 -9.961631 -9.206779 -9.206152 -9.202185 -7.033322 -7.032502 -7.028546 -7.019039 -7.017952 -7.017413 -7.017305 -7.014138 -7.013289 -1.052011 -1.007404 -0.970271 -0.861730 -0.820961 -0.800171 -0.775071 -0.728302 -0.684407 -0.654010 -0.590193 -0.561155 -0.546219 -0.491106 -0.485161 -0.462349 -0.443162 -0.440822 -0.422856 -0.403573 -0.403028 -0.388095 -0.384890 -0.367626 -0.329790 -0.324263 -0.319587 -0.307969 -0.307147 -0.285480 -0.283546 -0.281907 -0.256161 -0.255177 -0.223685 -0.123644 -0.069481 -0.068759 -0.034779 -0.031532 -0.004268 0.009115 0.071298 0.088157 0.093797 0.126305 0.144312 0.160639 0.178766 0.194286 0.224332 0.224722 0.237265 0.256964 0.263831 0.305090 0.315362 0.315659 0.329539 0.338402 0.352051 0.359467 0.365945 0.369071 0.381634 0.389158 0.409073 0.413571 0.434320 0.474397 0.486441 0.493577 0.505991 0.511516 0.547787 0.580455 0.583448 0.605342 0.617981 0.626866 0.641922 0.661914 0.671524 0.676298 0.686609 0.709275 0.734914 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-0.44283 -0.04361 -0.09762 0.21445 -0.41039 -0.71922 -0.83541 0.03215 -0.29578 0.18508 -0.24138 -0.08503 -0.18473 -0.27076 -0.08335 0.00002 0.00359 0.00003 -0.01378 0.00017 0.00112 -0.00786 -0.00554 -0.00391 -0.06128 -0.01651 0.01461 -0.03769 0.06459 0.00727 0.05391 0.01528 -0.03287 0.02157 -0.01366 -0.00780 -0.00720 -0.01272 -0.00322 0.00245 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 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 H 1S 2S 15 H 1S 2S 16 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74386 1.22397 0.97525 1.00907 1.10204 0.91349 1.80045 1.78462 1.80186 0.22692 0.22859 0.22754 0.90089 0.69453 0.91015 0.84328 0.59717 0.94654 0.74384 1.22400 0.97486 1.00988 1.09529 0.92086 1.79767 1.78702 1.80249 0.22745 0.22836 0.22768 0.86201 0.72528 0.91630 0.82977 0.64559 0.96543 0.74385 1.22400 0.97490 1.00984 1.09459 0.92157 1.79652 1.78808 1.80261 0.22762 0.22828 0.22768 0.84646 0.73867 0.91787 0.81403 0.66503 0.96785 1.13228 0.85943 0.94977 0.89100 1.11687 1.08945 1.25899 0.26315 0.31389 0.49616 1.13227 0.85955 0.93606 0.90017 1.05683 1.11670 1.29437 0.33642 0.37464 0.54748 1.13257 0.85908 0.98166 0.85692 1.19008 1.15920 1.01817 0.32451 0.30808 0.36456 1.17423 0.81404 0.74004 0.44202 0.87031 0.88904 0.87755 -0.03519 -0.35569 0.26636 1.17442 0.81389 0.77147 0.32138 0.91281 0.82230 0.79716 -0.08490 0.03093 0.17580 1.17443 0.81386 0.73413 0.75646 0.89719 0.81484 0.83091 0.05183 -0.01318 0.23813 1.17439 0.81398 0.73950 0.68138 0.88550 0.82484 0.85956 0.00539 0.02351 0.26196 1.17439 0.81399 0.73761 0.65682 0.88187 0.81953 0.86401 -0.12058 0.01000 0.24719 1.17438 0.81403 0.75691 0.50597 0.96354 0.89061 0.76310 0.17397 -0.03766 0.20035 1.17464 0.81387 0.80192 0.22843 0.91128 0.77771 0.74722 0.12637 0.08050 0.16645 0.50523 0.20405 0.44666 0.13191 0.46017 0.12324 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl O O O C C C C C C C H H H 0.069758 0.016227 0.010570 -0.370976 -0.554494 -0.194833 0.317294 0.264747 -0.298588 -0.270003 -0.084842 -0.205192 0.171606 0.290715 0.421423 0.416589 0.00000 5.48870628e-01 6.06169440e-01 -5.35315979e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3951 1.5407 -0.1361 2.0829 -83.7991 -103.4765 -94.8745 10.3643 -1.0375 -0.1474 10.2509 -9.4265 -0.8245 10.3643 -1.0375 -0.1474 106.6968 52.3493 4.8947 39.5559 59.5151 -1.2093 31.2930 21.0885 2.0329 -2.4827 -1853.2253 -2341.0418 -104.6542 166.9673 21.7061 41.1866 43.2807 40.5504 45.1450 -717.3000 -368.3543 -413.6876 5.8157 10.9515 8.6850 0 -1873.5459557 6.906E-9 3.421E-5 7.6213061,-7.008347,-0.6129592,7.7056265,-0.771382,-0.109611 C01 [X(C7H3Cl3O3)] 0.5488706 0.6061694 -0.0535316 @ 0.000018279 0.000034075 -0.000015500 -0.000002711 0.000013653 0.000003920 -0.000005268 0.000028892 0.000001991 0.000032664 -0.000016515 -0.000011392 -0.000030671 -0.000087856 -0.000002482 0.000001457 -0.000064901 -0.000007223 0.000033440 -0.000052842 -0.000015489 -0.000019508 0.000066236 -0.000016707 0.000021405 -0.000011782 -0.000000769 0.000024423 -0.000013424 0.000009269 -0.000020070 -0.000029247 0.000009055 -0.000009399 0.000016224 0.000003163 -0.000000275 0.000150037 0.000022349 0.000000871 0.000007244 0.000004411 -0.000045206 -0.000034271 0.000016153 0.000000570 -0.000005522 -0.000000749 238.43209999999993 AuxInfo=1/0/N:12,11,10,7,9,8,13,3,2,1,4,5,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.1/rA:16ClClClOOO1C3C3C3C3C3C3C3HHH/rB:;;;;;;s4s7;s1s7;s2s8;s3s9;s10s11;s5s6s7;s12;s4;s5;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000094511 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C7H3Cl3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.43209999999993 0 1 AuxInfo=1/0/N:12,11,10,7,9,8,13,3,2,1,4,5,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.1/rA:16ClClClOOO1C3C3C3C3C3C3C3HHH/rB:;;;;;;s4s7;s1s7;s2s8;s3s9;s10s11;s5s6s7;s12;s4;s5;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20832.inp" -scrdir="/scratch/" chk=000094511-Freq.chk nprocshared=8 mem=31GB #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 000094511 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 35 35 16 16 16 12 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000165 0.000055 0.013463 0.002711 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.990150e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1068.3543744376 160 360 160 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.43209999999993 AuxInfo=1/0/N:12,11,10,7,9,8,13,3,2,1,4,5,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.1/rA:16ClClClOOO1C3C3C3C3C3C3C3HHH/rB:;;;;;;s4s7;s1s7;s2s8;s3s9;s10s11;s5s6s7;s12;s4;s5;/rC:;;;;;;;;;;;;;;;; 0.000000 6.426340 0.000000 3.201468 5.503505 0.000000 5.330620 2.927334 6.009298 0.000000 4.598740 5.294888 6.560437 2.471104 0.000000 2.892840 6.523876 5.688219 4.226881 2.307090 0.000000 2.837290 4.133180 4.152579 2.494180 2.422581 2.476714 0.000000 4.164203 2.786840 4.646487 1.368611 2.760286 3.739612 1.447997 0.000000 1.801304 4.627037 2.816884 3.766809 3.770551 3.035487 1.438002 2.480104 0.000000 4.624274 1.802590 4.066764 2.371784 4.182859 4.942701 2.473896 1.422584 2.824482 0.000000 2.754201 4.085376 1.808419 4.204491 4.887385 4.437205 2.467525 2.839316 1.406675 2.426750 0.000000 4.086075 2.767659 2.756605 3.668492 5.058963 5.230242 2.857803 2.460118 2.451795 1.395598 1.411587 0.000000 3.158114 5.334248 5.354363 2.989182 1.443647 1.243488 1.484439 2.549837 2.540002 3.840131 3.827347 4.342235 0.000000 4.927800 2.899605 2.862480 4.535657 6.121081 6.306666 3.950475 3.449136 3.438079 2.164231 2.174390 1.092684 5.434898 0.000000 5.283794 3.942329 6.488384 1.014999 1.580661 3.645051 2.537970 1.955343 3.957784 3.231386 4.690229 4.410574 2.480889 5.364173 0.000000 5.058812 6.265641 7.337142 3.395106 0.992069 2.361634 3.276940 3.750127 4.520831 5.172581 5.735559 6.010552 2.002720 7.082823 2.430519 0.000000 C7H3Cl3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.43209999999993 AuxInfo=1/0/N:12,11,10,7,9,8,13,3,2,1,4,5,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.1/rA:16ClClClOOO1C3C3C3C3C3C3C3HHH/rB:;;;;;;s4s7;s1s7;s2s8;s3s9;s10s11;s5s6s7;s12;s4;s5;/rC:;;;;;;;;;;;;;;;; 0.5911848 0.4880609 0.2673484 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= 4656 NPrTT= 22857 LenC2= 4055 LenP2D= 13247. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 3.31D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 152 152 152 152 152 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -1873.32531648900 -1873.23318461375 0.092131875252 -1873.43773746475 -0.204552851004 -1873.37927178286 0.058465681889 -1873.53144451348 -0.152172730621 -1873.54324148495 -0.011796971464 -1873.54547604946 -0.002234564519 -1873.54583319174 -0.000357142273 -1873.54584059779 -0.000007406049 -1873.54584245056 -0.000001852773 -1873.54597602557 -0.000133575011 -1873.54597618803 -0.000000162456 -1873.54597561290 0.000000575122 -1873.54597635493 -0.000000742023 -1873.54597637529 -0.000000020367 -1873.54597637678 -0.000000001485 -1873.54597637686 -0.000000000077 -1873.54597637688 -0.000000000020 -1873.54597637688 -0.000000000004 -1873.54597638 19 1.867527258934e+03 -6.571173241065e+03 1.761745631316e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85138078. IVT= 97878 IEndB= 97878 NGot= 4160749568 MDV= 4077698051 LenX= 4077698051 LenY= 4077672010 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= 12880 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 4160749244 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85045374. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 1.18D-14 1.96D-09 XBig12= 5.11D+02 1.61D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 1.18D-14 1.96D-09 XBig12= 1.79D+02 2.45D+00. 48 vectors produced by pass 2 Test12= 1.18D-14 1.96D-09 XBig12= 1.43D+00 2.58D-01. 48 vectors produced by pass 3 Test12= 1.18D-14 1.96D-09 XBig12= 4.17D-03 7.63D-03. 48 vectors produced by pass 4 Test12= 1.18D-14 1.96D-09 XBig12= 1.42D-06 1.26D-04. 17 vectors produced by pass 5 Test12= 1.18D-14 1.96D-09 XBig12= 2.37D-10 1.49D-06. 2 vectors produced by pass 6 Test12= 1.18D-14 1.96D-09 XBig12= 6.70D-14 4.61D-08. 1 vectors produced by pass 7 Test12= 1.18D-14 1.96D-09 XBig12= 2.56D-16 2.37D-09. InvSVY: IOpt=1 It= 1 EMax= 3.66D-15 Solved reduced A of dimension 260 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.549 2.865 147.561 0.030 0.002 42.007 382.696 11.940 280.162 0.203 0.029 59.301 (Enter /mnt/data/applications/G09/g09/l716.exe) PT438S 2017-06-21T07:08:20.000+02:00 -100.72788 -100.72727 -100.72340 -18.85211 -18.81358 -18.79974 -10.07726 -10.02444 -10.01152 -9.99936 -9.99525 -9.98061 -9.96164 -9.20679 -9.20616 -9.20218 -7.03333 -7.03251 -7.02855 -7.01905 -7.01796 -7.01742 -7.01732 -7.01414 -7.01329 -1.05201 -1.00740 -0.97027 -0.86174 -0.82097 -0.80018 -0.77508 -0.72831 -0.68441 -0.65402 -0.59020 -0.56116 -0.54622 -0.49111 -0.48517 -0.46235 -0.44317 -0.44083 -0.42286 -0.40358 -0.40303 -0.38810 -0.38490 -0.36763 -0.32979 -0.32426 -0.31959 -0.30797 -0.30715 -0.28548 -0.28354 -0.28191 -0.25617 -0.25519 -0.22369 -0.12365 -0.06948 -0.06878 -0.03478 -0.03154 -0.00428 0.00911 0.07130 0.08815 0.09380 0.12630 0.14430 0.16065 0.17874 0.19428 0.22436 0.22462 0.23725 0.25696 0.26375 0.30510 0.31539 0.31569 0.32954 0.33843 0.35206 0.35941 0.36591 0.36908 0.38164 0.38908 0.40908 0.41362 0.43434 0.47437 0.48646 0.49356 0.50603 0.51150 0.54780 0.58048 0.58345 0.60535 0.61793 0.62683 0.64190 0.66191 0.67152 0.67627 0.68662 0.70927 0.73489 0.73692 0.75305 0.75940 0.78301 0.79859 0.81051 0.86296 0.91106 0.93424 0.95432 0.97893 1.01400 1.02906 1.09031 1.09311 1.10673 1.15698 1.19368 1.23267 1.32058 1.54150 1.68168 1.71481 5.83736 5.84961 5.86013 5.87332 5.87552 5.89205 5.89576 5.90589 5.96346 8.71801 8.82937 8.91606 22.17658 22.45486 22.50018 22.55406 22.61785 22.63436 22.73716 41.41447 41.50249 41.51714 217.61156 217.73683 217.83242 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl O O O C C C C C C C H H H 0.069644 0.016341 0.010577 -0.370999 -0.554484 -0.194836 0.317033 0.265026 -0.298342 -0.270176 -0.085017 -0.205199 0.171682 0.290732 0.421418 0.416600 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl Cl O O O C C C C C C C 0.069644 0.016341 0.010577 0.050419 -0.137885 -0.194836 0.317033 0.265026 -0.298342 -0.270176 -0.085017 0.085534 0.171682 0.00000 -4.62000901e-01 6.76997303e-01 -2.85493744e-03 1.67549405e+02 2.86526979e+00 1.47560991e+02 2.97297785e-02 2.00666581e-03 4.20071552e+01 -2.6630 -1.8001 -0.0017 -0.0011 0.0010 4.6061 30.5440 60.6386 97.4406 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 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 30.5195 60.6383 97.4377 140.7273 181.7876 193.6035 232.5405 264.3454 306.4601 333.5290 344.9279 358.7641 398.0738 412.8630 465.3469 525.6226 564.9832 596.7178 623.4618 644.0347 685.4381 716.5061 776.3267 805.3452 806.1626 879.8435 892.4211 981.9576 1108.4854 1162.3788 1228.9521 1240.7007 1312.4117 1356.3877 1396.7153 1456.6020 1558.7987 1602.8602 1679.5402 3120.4803 3183.3294 3559.9446 13.6788 18.8874 10.1070 9.9330 21.9384 17.5352 21.0414 6.3153 24.0349 16.8184 11.2182 14.4474 7.9580 8.9891 3.1568 8.3982 1.2981 5.1406 10.3248 5.3425 6.3227 12.0023 8.4747 1.1327 8.0404 1.4216 9.2367 5.6091 2.5462 1.9799 2.8074 3.5437 3.2992 7.6476 3.3148 2.8776 4.8517 4.7809 9.2504 1.0660 1.0935 1.0652 0.0075 0.0409 0.0565 0.1159 0.4272 0.3872 0.6704 0.2600 1.3300 1.1023 0.7864 1.0956 0.7430 0.9028 0.4028 1.3671 0.2441 1.0784 2.3646 1.3056 1.7502 3.6304 3.0093 0.4328 3.0787 0.6484 4.3342 3.1866 1.8433 1.5761 2.4982 3.2140 3.3481 8.2897 3.8100 3.5971 6.9458 7.2368 15.3742 6.1157 6.5290 7.9538 1.6396 0.6064 1.5386 0.0579 0.3220 0.6337 0.4319 2.9717 0.3266 1.0743 0.0320 0.8871 0.8445 6.4922 1.4140 17.8835 181.9819 46.0037 0.9212 6.5550 1.0009 102.4626 29.2236 154.7547 31.9210 13.1201 14.0278 145.2258 133.0603 80.2078 83.2231 59.1346 79.1586 47.0939 358.1864 14.8188 3.0794 74.6858 318.1568 429.9145 2.4609 81.1995 17 17 17 8 8 8 6 6 6 6 6 6 6 1 1 1 0.00 0.00 0.20 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.13 0.00 0.00 0.45 0.00 0.00 -0.71 0.00 0.00 0.01 0.00 0.00 0.05 0.00 0.00 0.02 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 0.00 -0.08 0.00 0.00 -0.14 0.00 0.00 -0.14 0.00 0.00 0.32 0.00 0.00 0.29 0.00 0.00 0.48 0.00 0.00 0.26 0.00 0.00 -0.37 0.00 0.00 -0.10 0.00 0.00 -0.42 0.00 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.07 0.00 0.00 0.04 0.00 0.00 -0.10 0.00 0.00 -0.08 0.00 0.00 -0.12 0.00 0.00 -0.12 0.00 0.00 -0.23 0.00 0.00 -0.52 0.00 0.00 0.01 0.00 0.00 0.21 0.00 0.00 0.01 0.00 0.00 -0.54 0.00 0.00 0.36 0.00 0.00 0.07 0.00 0.00 -0.13 0.00 0.00 -0.26 0.00 0.00 -0.08 0.00 0.00 -0.08 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.13 0.00 0.00 -0.33 0.00 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