Gaussian 09 GINC-KIMIK2021 CBGUSER 000197010 EM64L-G09RevD.01 30-Oct-2017 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 147.538 0 1 AuxInfo=1/0/N:6,7,8,9,4,5,10,3,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:17ClOCCC3C3C3C3C3C3HHHHHHH/rB:;s2;s2s3;s3;s5;s5;s6;s7;s1s8s9;s3;s4;s4;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27348.inp" -scrdir="/scratch/" chk=000197010.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 000197010 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 3 4 4 5 11 12 13 6 7 8 14 9 15 10 16 10 17 1.7263 1.4652 1.4616 1.5072 1.4878 1.0973 1.0871 1.0881 1.4034 1.4033 1.3963 1.0941 1.397 1.0896 1.3971 1.09 1.3972 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 4 5 2 2 3 3 12 3 3 6 5 5 8 5 5 9 6 6 10 7 7 10 1 1 8 3 3 3 3 3 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 5 11 5 11 11 12 13 12 13 13 6 7 7 8 14 14 9 15 15 10 16 16 10 17 17 8 9 9 116.3111 112.8401 120.5423 119.7037 115.4273 114.4149 114.2254 120.7336 120.5279 114.7987 120.3528 119.354 120.2923 120.169 119.1869 120.6441 120.0196 120.3102 119.6702 118.6153 120.6958 120.689 118.7267 120.6707 120.6026 118.9467 118.8764 122.1769 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 11 11 2 2 4 4 11 11 3 3 7 7 3 3 6 6 5 5 14 14 5 5 15 15 6 6 16 16 7 7 17 17 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 13 12 13 6 7 6 7 6 7 8 14 8 14 9 15 9 15 10 16 10 16 10 17 10 17 1 9 1 9 1 8 1 8 -154.0003 2.5051 1.5821 158.0874 -6.2326 174.1133 -74.0534 106.2925 129.3735 -50.2805 -179.6327 0.2532 0.018 179.9039 179.797 -0.3117 0.1427 -179.9659 -0.1376 179.84 179.9782 -0.0442 -0.1776 179.8922 179.9303 0.0002 -179.9089 0.1017 0.1134 -179.876 -179.9333 0.0562 -0.0031 179.9864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 90 102 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 15455 LenC2= 2887 LenP2D= 10308. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 7.83D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00187 0.01628 0.02049 0.02083 0.02092 0.02114 0.02127 0.02129 0.02131 0.02143 0.02604 0.03261 0.05066 0.12931 0.14807 0.15998 0.16002 0.16009 0.16025 0.16123 0.16565 0.18985 0.20006 0.22001 0.23320 0.24989 0.25070 0.26735 0.30569 0.32709 0.33961 0.34038 0.34348 0.34825 0.34852 0.34960 0.35081 0.35160 0.35638 0.41716 0.41807 0.45266 0.45941 0.46078 0.47999 RFO step: Lambda=-1.64753145D-07. 1 2 3 0.00181495 0.00000198 0.00000000 0.00000184 0.00000055 0.00000055 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 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 3.44822 2.86001 2.84372 2.84739 2.82512 2.07589 2.07318 2.07388 2.68005 2.67884 2.66631 2.06996 2.66916 2.07227 2.66310 2.06699 2.66059 2.06669 2.03808 1.97631 2.12795 2.04204 2.01950 2.00721 2.00487 2.08761 2.06768 2.02815 2.11219 2.09132 2.07966 2.10640 2.07736 2.09890 2.10932 2.09474 2.07913 2.07332 2.10924 2.10059 2.06998 2.11018 2.10301 2.07807 2.07754 2.12753 -2.64960 0.00978 0.02085 2.68022 0.32955 -2.81876 -0.88355 2.25132 2.72354 -0.42477 3.12017 -0.05617 -0.01475 3.09210 -3.11634 0.02230 0.01866 -3.12589 0.00041 3.13297 -3.10602 0.02655 -0.00804 3.13919 3.13648 0.00052 -3.14128 0.01062 0.00930 -3.12199 -3.13813 -0.00683 -0.00215 3.12915 0.00003 0.00020 0.00001 -0.00005 -0.00005 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00004 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00008 -0.00007 0.00000 -0.00001 -0.00001 0.00001 0.00006 -0.00007 0.00006 -0.00003 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00002 0.00001 0.00010 0.00002 0.00003 0.00001 -0.00002 0.00003 0.00006 -0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00004 0.00001 0.00002 -0.00005 0.00000 0.00003 -0.00001 -0.00005 -0.00006 0.00009 0.00011 -0.00008 0.00000 0.00004 -0.00005 0.00002 -0.00002 0.00001 0.00002 0.00003 -0.00005 0.00005 -0.00003 -0.00003 0.00006 -0.00003 -0.00003 0.00006 0.00003 -0.00010 -0.00009 0.00017 -0.00006 0.00021 -0.00371 -0.00363 -0.00375 -0.00366 -0.00379 -0.00371 0.00011 0.00049 0.00002 0.00040 -0.00013 -0.00018 -0.00005 -0.00009 0.00005 0.00003 -0.00033 -0.00036 0.00000 -0.00003 0.00004 0.00002 -0.00008 -0.00011 -0.00005 -0.00008 0.00006 0.00008 0.00008 0.00010 0.00004 0.00056 0.00001 -0.00018 -0.00021 -0.00001 0.00003 0.00003 0.00001 0.00000 -0.00006 0.00001 -0.00010 0.00002 -0.00004 0.00002 0.00001 0.00001 0.00001 -0.00024 0.00034 -0.00030 0.00010 0.00021 0.00019 -0.00008 0.00020 -0.00037 0.00024 -0.00018 -0.00006 0.00003 0.00010 -0.00013 0.00003 0.00012 -0.00015 0.00000 -0.00006 0.00006 0.00001 -0.00011 0.00010 0.00001 0.00001 -0.00002 0.00023 -0.00043 0.00058 -0.00008 0.00038 0.00072 0.00036 0.00071 0.00012 0.00046 0.00025 0.00012 -0.00009 -0.00022 -0.00028 -0.00002 0.00006 0.00031 -0.00002 0.00012 0.00011 0.00025 0.00009 -0.00004 -0.00017 -0.00030 0.00029 0.00017 0.00015 0.00003 -0.00033 -0.00021 -0.00020 -0.00008 0.00005 0.00049 0.00003 -0.00017 -0.00011 0.00001 0.00006 0.00004 -0.00001 0.00004 -0.00001 -0.00002 -0.00010 0.00003 -0.00005 0.00003 0.00005 0.00002 0.00003 -0.00029 0.00034 -0.00027 0.00009 0.00016 0.00013 0.00002 0.00032 -0.00046 0.00024 -0.00013 -0.00011 0.00005 0.00008 -0.00012 0.00005 0.00015 -0.00020 0.00005 -0.00009 0.00003 0.00007 -0.00014 0.00007 0.00007 0.00005 -0.00011 0.00014 -0.00025 0.00053 0.00013 -0.00333 -0.00290 -0.00338 -0.00296 -0.00367 -0.00325 0.00035 0.00060 -0.00007 0.00018 -0.00041 -0.00020 0.00001 0.00022 0.00004 0.00015 -0.00022 -0.00011 0.00008 -0.00007 -0.00012 -0.00028 0.00021 0.00006 0.00010 -0.00005 -0.00027 -0.00012 -0.00012 0.00003 3.44827 2.86050 2.84375 2.84722 2.82501 2.07590 2.07324 2.07392 2.68004 2.67888 2.66631 2.06994 2.66905 2.07230 2.66305 2.06702 2.66064 2.06671 2.03810 1.97602 2.12829 2.04176 2.01959 2.00737 2.00500 2.08763 2.06799 2.02769 2.11243 2.09119 2.07955 2.10645 2.07744 2.09878 2.10937 2.09489 2.07893 2.07338 2.10915 2.10062 2.07005 2.11005 2.10308 2.07814 2.07758 2.12742 -2.64946 0.00952 0.02138 2.68036 0.32622 -2.82166 -0.88694 2.24837 2.71986 -0.42802 3.12052 -0.05556 -0.01483 3.09228 -3.11675 0.02209 0.01867 -3.12567 0.00044 3.13312 -3.10624 0.02644 -0.00795 3.13912 3.13636 0.00025 -3.14106 0.01068 0.00940 -3.12204 -3.13840 -0.00696 -0.00226 3.12918 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000205 0.000033 0.007179 0.001815 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.119262e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 3 4 4 5 11 12 13 6 7 8 14 9 15 10 16 10 17 1.8247 1.5135 1.5048 1.5068 1.495 1.0985 1.0971 1.0974 1.4182 1.4176 1.411 1.0954 1.4125 1.0966 1.4093 1.0938 1.4079 1.0936 -DE/DX = 0.0|-DE/DX = 0.0002|-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 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 2 2 4 4 5 2 2 3 3 12 3 3 6 5 5 8 5 5 9 6 6 10 7 7 10 1 1 8 3 3 3 3 3 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 5 11 5 11 11 12 13 12 13 13 6 7 7 8 14 14 9 15 15 10 16 16 10 17 17 8 9 9 116.7731 113.234 121.9224 117.0002 115.709 115.0046 114.8708 119.6114 118.4692 116.2044 121.0197 119.8237 119.1555 120.6879 119.0238 120.2583 120.8549 120.0197 119.1251 118.7928 120.8503 120.3549 118.6011 120.9046 120.4935 119.0648 119.0341 121.8985 -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 = 0.0001|-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 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 5 5 11 11 2 2 4 4 11 11 3 3 7 7 3 3 6 6 5 5 14 14 5 5 15 15 6 6 16 16 7 7 17 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 12 13 12 13 6 7 6 7 6 7 8 14 8 14 9 15 9 15 10 16 10 16 10 17 10 17 1 9 1 9 1 8 1 -151.8107 0.5602 1.1945 153.5655 18.8817 -161.5031 -50.6239 128.9912 156.0472 -24.3376 178.7724 -3.2181 -0.8453 177.1642 -178.5534 1.2775 1.069 -179.1002 0.0233 179.506 -177.9617 1.521 -0.4605 179.8624 179.7072 0.03 -179.9819 0.6084 0.5328 -178.877 -179.8014 -0.3915 -0.1229 -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 0 147.538 AuxInfo=1/0/N:6,7,8,9,4,5,10,3,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:17ClOCCC3C3C3C3C3C3HHHHHHH/rB:;s2;s2s3;s3;s5;s5;s6;s7;s1s8s9;s3;s4;s4;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;; 0.000000 6.770509 0.000000 5.984665 1.465201 0.000000 6.879723 1.461622 1.507160 0.000000 4.496928 2.508543 1.487787 2.600777 0.000000 3.988097 2.851525 2.508607 3.326585 1.403372 0.000000 3.989094 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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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74381 1.22405 0.97425 1.01014 1.08614 0.92534 1.78366 1.80334 1.80208 0.22824 0.22693 0.22765 0.68758 0.93490 0.91195 0.53348 0.94896 0.96084 1.13265 0.85901 0.97244 0.95258 1.20217 1.04066 1.10261 0.39389 0.31721 0.30955 1.17434 0.81401 0.76073 0.57027 0.88105 0.79211 0.92231 0.05053 0.10663 0.12202 1.17437 0.81421 0.76868 0.59398 0.94623 0.79640 0.86936 0.17007 0.11779 0.10510 1.17434 0.81398 0.75933 0.37698 0.90239 0.92752 0.78650 -0.14196 -0.20133 0.20697 1.17437 0.81403 0.75302 0.54744 0.92996 0.93932 0.75577 0.07003 0.14474 0.23060 1.17435 0.81405 0.75198 0.53685 0.92020 0.93897 0.77066 0.06040 0.16989 0.24212 1.17435 0.81407 0.75342 0.50128 0.92258 0.93262 0.77552 -0.00312 0.10581 0.22771 1.17435 0.81408 0.75300 0.50294 0.93187 0.92164 0.77798 0.06159 0.04752 0.22300 1.17438 0.81399 0.75628 0.60086 0.79453 0.96473 0.83733 -0.05883 0.01398 0.24811 0.51565 0.23869 0.51873 0.25073 0.51680 0.24975 0.51026 0.21007 0.51788 0.23746 0.51368 0.22904 0.51415 0.22978 1.1926 -1.9850 -0.6428 2.4033 -69.8452 -59.6287 -65.5781 -5.2770 -3.1022 -1.9862 -4.8279 5.3886 -0.5608 -5.2770 -3.1022 -1.9862 91.5750 -1.2006 2.0388 14.7584 -23.1064 -9.1603 32.0209 -0.2649 2.6366 -2.7305 -2328.1130 -321.3112 -121.8679 -33.1159 -61.8479 25.7607 5.3603 -21.0062 11.0311 -435.8293 -395.8012 -86.1408 -5.2865 -3.8420 5.7358 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.538 AuxInfo=1/0/N:6,7,8,9,4,5,10,3,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:17ClOCCC3C3C3C3C3C3HHHHHHH/rB:;s2;s2s3;s3;s5;s5;s6;s7;s1s8s9;s3;s4;s4;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;; 0.000000 6.962006 0.000000 6.133005 1.513454 0.000000 7.040456 1.504834 1.506774 0.000000 4.638275 2.562021 1.494990 2.624422 0.000000 4.107232 2.940968 2.536056 3.205708 1.418219 0.000000 4.105976 3.846373 2.520417 3.756032 1.417583 2.445360 0.000000 2.795362 4.343646 3.831816 4.553825 2.458585 1.410953 2.829099 0.000000 2.793841 5.008188 3.823985 4.960677 2.461376 2.833125 1.412457 2.462746 0.000000 1.824720 5.181831 4.308320 5.257915 2.813555 2.427378 2.425126 1.409252 1.407924 0.000000 6.681503 2.192938 1.098511 2.231592 2.206026 3.458096 2.727237 4.643330 4.127056 4.884529 0.000000 8.036569 2.205396 2.259989 1.097080 3.565846 4.288212 4.528625 5.625874 5.813580 6.248852 2.547777 0.000000 6.755432 2.204100 2.247503 1.097449 2.836793 3.025685 3.999720 4.249428 4.995338 5.071334 3.158128 1.863139 0.000000 4.974169 2.551324 2.739944 3.008378 2.172237 1.095378 3.433617 2.179041 3.927964 3.425556 3.766474 4.092044 2.727108 0.000000 4.962979 4.191266 2.732020 3.988680 2.183465 3.442028 1.096599 3.925661 2.169175 3.417487 2.509420 4.536051 4.424935 4.342023 0.000000 2.921941 4.981519 4.717857 5.264309 3.453440 2.184032 3.922773 1.093802 3.449333 2.177233 5.600175 6.355884 4.825392 2.523945 5.019280 0.000000 2.922374 5.980729 4.704780 5.874527 3.455703 3.926719 2.185836 3.450393 1.093647 2.177383 4.832719 6.643947 5.950945 5.021484 2.507977 4.346911 0.000000 3.9768250 0.5138147 0.4709121 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= 118 118 118 118 118 MxSgAt= 17 MxSgA2= 17. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F 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= 3081 NPrTT= 15455 LenC2= 2878 LenP2D= 10247. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 8.47D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 118 118 118 118 118 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -843.536402014078 -843.573958961823 -0.037556947745 -843.667778822895 -0.093819861072 -843.670677016111 -0.002898193215 -843.682820572882 -0.012143556771 -843.682996974677 -0.000176401796 -843.683007586910 -0.000010612232 -843.683012652504 -0.000005065594 -843.683121303852 -0.000108651348 -843.683121414368 -0.000000110516 -843.683121360137 0.000000054231 -843.683121488753 -0.000000128616 -843.683121493031 -0.000000004278 -843.683121493256 -0.000000000225 -843.683121493266 -0.000000000010 -843.683121493280 -0.000000000015 -843.683121493 16 8.410586649509e+02 -3.076209728540e+03 8.469381530452e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29186713. IVT= 64700 IEndB= 64700 NGot= 939524096 MDV= 911308141 LenX= 911308141 LenY= 911292816 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.69205512e-01 -7.80965599e-01 -2.52896168e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.045653075 0.005074052 -0.004919591 0.008666728 0.030730794 0.013923512 -0.004892431 -0.009236587 0.000993613 0.006043622 -0.009333815 -0.008051217 0.008877581 -0.001252878 0.001383126 0.006801268 0.007930120 -0.000344017 0.001270259 -0.004698307 0.001575114 -0.000610493 0.006025816 -0.001151940 -0.001476329 -0.007578367 0.000409474 0.021589844 -0.001854953 0.002236581 0.002073037 -0.004295271 -0.002268645 0.005253721 -0.006083435 0.000584007 -0.006060399 -0.001448310 -0.005124729 0.000672578 -0.000366792 0.000426331 0.001841492 -0.003986804 0.000690679 -0.001918631 0.002158680 -0.000241782 -0.002478771 -0.001783944 -0.000120514 0.045653075 0.009530651 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -843.691070292875 -843.691473996644 -0.000403703770 -843.691474204261 -0.000000207616 -843.691476036090 -0.000001831829 -843.691477154878 -0.000001118789 -843.691624705325 -0.000147550447 -843.691624803604 -0.000000098279 -843.691624757290 0.000000046314 -843.691624815920 -0.000000058630 -843.691624816475 -0.000000000555 -843.691624816591 -0.000000000116 -843.691624816579 0.000000000012 -843.691624816585 -0.000000000006 -843.691624817 13 8.405164329401e+02 -3.056260358456e+03 8.372784405535e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29185839. IVT= 64700 IEndB= 64700 NGot= 939524096 MDV= 911308141 LenX= 911308141 LenY= 911292816 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= 7503 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 O O O O O O O O O O O O O O O O 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 -100.705981 -18.784765 -9.973775 -9.971705 -9.960540 -9.934291 -9.928829 -9.928005 -9.927573 -9.923091 -9.185003 -7.010737 -6.997068 -6.996697 -0.973724 -0.815883 -0.770266 -0.698130 -0.694757 -0.621585 -0.587463 -0.571999 -0.533548 -0.482673 -0.455233 -0.429078 -0.421027 -0.413042 -0.395159 -0.368751 -0.360762 -0.349268 -0.330961 -0.323060 -0.312586 -0.279274 -0.271901 -0.246535 -0.230102 -0.218029 -0.060218 -0.057298 -0.017783 0.020979 0.037898 0.087362 0.088871 0.094423 0.106391 0.137014 0.142393 0.149551 0.167820 0.179573 0.194336 0.206680 0.215560 0.256008 0.262297 0.277420 0.291687 0.301058 0.314749 0.325206 0.327671 0.332798 0.349818 0.360099 0.367007 0.377084 0.390018 0.393820 0.406616 0.414422 0.418719 0.436312 0.457503 0.464926 0.489062 0.513822 0.545542 0.605999 0.620801 0.629041 0.657017 0.680359 0.688918 0.700914 0.740996 0.769268 0.804275 0.828964 0.877636 0.899831 0.933806 0.948968 0.981553 1.013400 1.033821 1.061599 1.110901 1.141752 1.163274 1.206637 1.300489 1.320416 1.432186 1.604588 5.871949 5.902912 5.906693 8.797463 22.253341 22.459070 22.516636 22.554301 22.583868 22.643013 22.680941 22.759240 41.476597 217.698318 137.016898 29.118453 15.956736 15.956750 15.957331 15.954970 15.954887 15.954991 15.954911 15.954720 21.398069 20.479091 20.497487 20.497559 2.311141 1.854940 2.264119 1.669739 1.991790 2.020956 1.621788 1.476469 1.483200 1.162228 1.440047 1.638264 1.403980 1.389348 1.195341 1.563173 1.169832 1.685625 1.683693 1.480036 1.688306 1.898212 2.378926 1.148049 2.114216 1.871945 1.612801 1.407432 2.660669 2.062694 2.050844 1.492128 1.208460 1.425155 1.261555 1.318977 1.318395 1.470746 1.350487 1.236517 1.252654 1.109762 1.142859 1.324484 1.268337 1.595438 1.448447 1.760648 1.252271 1.749660 1.703197 1.706735 1.753437 1.629576 1.942795 2.175034 1.710704 1.741017 1.911567 1.600785 2.472223 1.777361 1.983191 1.966019 1.625074 2.592433 2.169410 3.359787 2.192322 2.501595 2.330020 2.873131 2.707225 2.584997 2.628869 2.885075 2.696711 2.733961 2.745210 2.801486 3.026544 2.937345 3.074694 2.987838 3.094090 3.320457 2.801968 2.724710 2.535889 2.804973 2.830145 2.716503 2.969429 5.120921 16.519268 16.515438 16.580646 34.856672 57.410497 57.411756 57.400438 57.407218 57.395492 57.386300 57.396290 57.382234 105.848458 561.911552 8.405164329401D+02 PT534.700S 2017-10-30T21:06:34.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O C C C C C C C C H H H H H H H -0.013343 -0.282751 -0.193994 -0.356200 0.395269 -0.359261 -0.379473 -0.204228 -0.207981 -0.145375 0.245653 0.230543 0.233448 0.279676 0.244660 0.257280 0.256077 0.00000 -9.93429 -9.92883 -9.92801 -9.92757 -9.92309 -9.18500 -7.01074 -6.99707 -6.99670 -0.97372 -0.81588 -0.77027 -0.69813 -0.69476 -0.62159 -0.58746 -0.57200 -0.53355 -0.48267 -0.45523 -0.42908 -0.42103 -0.41304 -0.39516 -0.36875 -0.36076 -0.34927 -0.33096 -0.32306 -0.31259 -0.27927 -0.27190 -0.24654 -0.23010 -0.21803 -0.06022 -0.05730 -0.01778 0.02098 0.03790 0.08736 0.08887 0.09442 0.10639 0.13701 0.14239 0.14955 0.16782 0.17957 0.19434 0.20668 0.21556 0.25601 0.26230 0.27742 0.29169 0.30106 0.31475 0.32521 0.32767 0.33280 0.34982 0.36010 0.36701 0.37708 0.39002 0.39382 0.40662 0.41442 0.41872 0.43631 0.45750 0.46493 0.48906 0.51382 0.54554 0.60600 0.62080 0.62904 0.65702 0.68036 0.68892 0.70091 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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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74383 1.22402 0.97456 1.01046 1.08765 0.92864 1.78238 1.80290 1.80227 0.22887 0.22730 0.22790 0.66428 0.92521 0.91122 0.57499 0.96298 0.97752 1.13276 0.85892 0.97919 0.96593 1.18656 1.08244 1.03176 0.39910 0.36030 0.30375 1.17439 0.81400 0.75860 0.59651 0.87291 0.81729 0.88637 0.03623 0.14157 0.10983 1.17442 0.81421 0.76565 0.60937 0.93819 0.84441 0.80785 0.16750 0.14399 0.08694 1.17438 0.81402 0.75996 0.38740 0.89741 0.91744 0.78368 -0.15498 -0.24609 0.19957 1.17438 0.81405 0.75261 0.56483 0.92406 0.93091 0.75748 0.08167 0.12433 0.23156 1.17439 0.81407 0.75234 0.55103 0.91163 0.92817 0.77161 0.07712 0.16235 0.24905 1.17438 0.81409 0.75400 0.51987 0.91255 0.92920 0.77428 -0.01713 0.11795 0.23007 1.17438 0.81410 0.75362 0.52072 0.92671 0.91384 0.77607 0.06326 0.04715 0.21913 1.17452 0.81400 0.75268 0.63700 0.75267 0.94717 0.82903 -0.04101 -0.00433 0.24051 0.51593 0.24629 0.51357 0.25671 0.51302 0.25585 0.51029 0.22022 0.51449 0.24786 0.51122 0.23233 0.51147 0.23188 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O C C C C C C C C H H H H H H H -0.056985 -0.300719 -0.207707 -0.352535 0.467200 -0.355886 -0.391750 -0.209269 -0.208988 -0.102242 0.237782 0.229715 0.231133 0.269492 0.237652 0.256455 0.256652 0.00000 5.44628169e-01 -7.52666093e-01 -4.90778517e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3843 -1.9131 -1.2474 2.6706 -71.3112 -58.6525 -67.1814 -4.3086 -5.5611 -3.7636 -5.5961 7.0625 -1.4664 -4.3086 -5.5611 -3.7636 98.8928 -1.8753 -1.9517 18.8808 -22.0865 -16.6251 29.3476 0.1337 1.6879 -3.8078 -2458.0742 -320.4974 -133.5859 -19.7707 -98.3885 27.8541 12.1987 -34.8959 26.5423 -446.0426 -427.7344 -85.1589 -8.3272 -9.2444 7.2206 0 -843.6916248 3.097E-9 5.887E-5 -4.1605989,5.2508254,-1.0902265,-3.203361,-4.1345509,-2.7981462 C01 [X(C8H7Cl1O1)] 0.5446282 -0.7526661 -0.4907785 @ -0.000025537 -0.000002838 -0.000017461 0.000125477 0.000170454 0.000043505 -0.000216665 -0.000144303 -0.000103787 -0.000065549 -0.000031281 0.000139508 0.000090426 0.000017086 -0.000004412 -0.000032188 -0.000018600 0.000016801 -0.000021063 0.000016161 -0.000021144 0.000008899 -0.000028305 0.000006498 0.000043403 -0.000001447 0.000018083 0.000017674 0.000022370 -0.000005673 0.000040619 0.000024075 0.000015634 0.000015089 -0.000001249 -0.000036957 0.000048465 -0.000013065 -0.000041483 -0.000022168 0.000009849 -0.000014960 -0.000018381 -0.000011170 0.000017236 0.000001513 0.000006784 -0.000016818 0.000009988 -0.000014521 0.000005428 147.538 AuxInfo=1/0/N:6,7,8,9,4,5,10,3,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:17ClOCCC3C3C3C3C3C3HHHHHHH/rB:;s2;s2s3;s3;s5;s5;s6;s7;s1s8s9;s3;s4;s4;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000197010 EM64L-G09RevD.01 30-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C8H7ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 147.538 0 1 AuxInfo=1/0/N:6,7,8,9,4,5,10,3,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:17ClOCCC3C3C3C3C3C3HHHHHHH/rB:;s2;s2s3;s3;s5;s5;s6;s7;s1s8s9;s3;s4;s4;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15420.inp" -scrdir="/scratch/" chk=000197010-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 000197010 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 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 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 (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| 0.000205 0.000062 0.027940 0.008597 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.297996e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 534.7738519776 122 280 122 40 40 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.538 AuxInfo=1/0/N:6,7,8,9,4,5,10,3,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:17ClOCCC3C3C3C3C3C3HHHHHHH/rB:;s2;s2s3;s3;s5;s5;s6;s7;s1s8s9;s3;s4;s4;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;; 0.000000 6.962007 0.000000 6.133005 1.513454 0.000000 7.040457 1.504834 1.506774 0.000000 4.638275 2.562021 1.494990 2.624422 0.000000 4.107232 2.940968 2.536057 3.205709 1.418219 0.000000 4.105975 3.846373 2.520417 3.756032 1.417583 2.445359 0.000000 2.795362 4.343646 3.831816 4.553826 2.458585 1.410953 2.829099 0.000000 2.793840 5.008188 3.823986 4.960678 2.461377 2.833125 1.412457 2.462746 0.000000 1.824720 5.181831 4.308321 5.257916 2.813556 2.427378 2.425126 1.409252 1.407924 0.000000 6.681503 2.192939 1.098512 2.231592 2.206026 3.458096 2.727237 4.643330 4.127057 4.884530 0.000000 8.036569 2.205396 2.259988 1.097080 3.565845 4.288212 4.528625 5.625874 5.813580 6.248852 2.547777 0.000000 6.755433 2.204101 2.247503 1.097450 2.836793 3.025685 3.999720 4.249429 4.995338 5.071335 3.158129 1.863138 0.000000 4.974169 2.551324 2.739945 3.008379 2.172237 1.095378 3.433616 2.179041 3.927964 3.425556 3.766474 4.092044 2.727109 0.000000 4.962979 4.191266 2.732020 3.988680 2.183464 3.442027 1.096599 3.925661 2.169175 3.417487 2.509420 4.536051 4.424935 4.342022 0.000000 2.921941 4.981519 4.717857 5.264310 3.453441 2.184032 3.922773 1.093802 3.449333 2.177233 5.600176 6.355884 4.825392 2.523945 5.019280 0.000000 2.922374 5.980729 4.704779 5.874527 3.455702 3.926718 2.185835 3.450393 1.093646 2.177383 4.832719 6.643947 5.950945 5.021483 2.507977 4.346911 0.000000 C8H7ClO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.538 AuxInfo=1/0/N:6,7,8,9,4,5,10,3,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:17ClOCCC3C3C3C3C3C3HHHHHHH/rB:;s2;s2s3;s3;s5;s5;s6;s7;s1s8s9;s3;s4;s4;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;; 3.9768257 0.5138146 0.4709120 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= 3081 NPrTT= 15455 LenC2= 2878 LenP2D= 10247. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 8.47D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 118 118 118 118 118 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -843.558687388588 -843.587380102417 -0.028692713829 -843.672494444164 -0.085114341747 -843.676129903793 -0.003635459628 -843.691243003936 -0.015113100143 -843.691499595691 -0.000256591755 -843.691518882016 -0.000019286324 -843.691529616173 -0.000010734157 -843.691605557036 -0.000075940863 -843.691605646381 -0.000000089345 -843.691605611535 0.000000034845 -843.691605764573 -0.000000153037 -843.691605770323 -0.000000005750 -843.691605770465 -0.000000000142 -843.691605770501 -0.000000000037 -843.691605770502 -0.000000000001 -843.691605771 16 8.405166312724e+02 -3.056260694556e+03 8.372786055352e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29186039. IVT= 64900 IEndB= 64900 NGot= 939524096 MDV= 911307941 LenX= 911307941 LenY= 911292616 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= 7503 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523800 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29176249. 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 6.07D-15 1.85D-09 XBig12= 2.77D+02 9.92D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 6.07D-15 1.85D-09 XBig12= 5.36D+01 1.25D+00. 51 vectors produced by pass 2 Test12= 6.07D-15 1.85D-09 XBig12= 5.20D-01 1.70D-01. 51 vectors produced by pass 3 Test12= 6.07D-15 1.85D-09 XBig12= 7.26D-04 4.12D-03. 39 vectors produced by pass 4 Test12= 6.07D-15 1.85D-09 XBig12= 1.31D-07 3.55D-05. 4 vectors produced by pass 5 Test12= 6.07D-15 1.85D-09 XBig12= 2.16D-11 4.75D-07. 1 vectors produced by pass 6 Test12= 6.07D-15 1.85D-09 XBig12= 4.13D-15 8.88D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 248 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 146.601 0.428 89.002 2.367 -1.264 48.569 258.538 -3.049 184.313 -2.043 1.480 78.704 (Enter /mnt/data/applications/G09/g09/l716.exe) PT420.800S 2017-10-30T21:08:26.000+01:00 -100.70598 -18.78476 -9.97377 -9.97170 -9.96054 -9.93429 -9.92882 -9.92800 -9.92757 -9.92309 -9.18500 -7.01073 -6.99706 -6.99669 -0.97372 -0.81588 -0.77026 -0.69813 -0.69475 -0.62158 -0.58746 -0.57200 -0.53355 -0.48267 -0.45523 -0.42908 -0.42103 -0.41304 -0.39516 -0.36875 -0.36075 -0.34927 -0.33096 -0.32306 -0.31259 -0.27927 -0.27190 -0.24653 -0.23010 -0.21803 -0.06022 -0.05730 -0.01778 0.02099 0.03790 0.08737 0.08887 0.09443 0.10639 0.13701 0.14239 0.14956 0.16782 0.17958 0.19434 0.20669 0.21557 0.25604 0.26230 0.27743 0.29169 0.30107 0.31476 0.32522 0.32770 0.33281 0.34985 0.36011 0.36702 0.37709 0.39001 0.39382 0.40666 0.41447 0.41870 0.43633 0.45751 0.46492 0.48906 0.51382 0.54554 0.60600 0.62079 0.62904 0.65701 0.68036 0.68889 0.70092 0.74100 0.76925 0.80426 0.82897 0.87764 0.89982 0.93380 0.94896 0.98156 1.01343 1.03376 1.06159 1.11091 1.14175 1.16328 1.20665 1.30050 1.32044 1.43218 1.60459 5.87193 5.90291 5.90670 8.79747 22.25335 22.45907 22.51664 22.55431 22.58387 22.64302 22.68095 22.75925 41.47660 217.69832 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O C C C C C C C C H H H H H H H -0.057003 -0.300749 -0.207625 -0.352528 0.467397 -0.356046 -0.391752 -0.209234 -0.209045 -0.102242 0.237759 0.229707 0.231101 0.269504 0.237657 0.256433 0.256666 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl O C C C C C C C C -0.057003 -0.300749 0.030134 0.108281 0.467397 -0.086541 -0.154095 0.047198 0.047621 -0.102242 0.00000 5.49052613e-01 6.22106944e-01 6.44621057e-01 1.46601070e+02 4.27797631e-01 8.90017655e+01 2.36698191e+00 -1.26350470e+00 4.85692773e+01 -8.4298 -5.6967 -0.0011 0.0006 0.0012 7.7751 53.0390 90.8373 147.8599 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 53.0365 90.8352 147.8596 215.0008 267.4305 326.8719 388.8101 409.2405 453.1922 525.4278 612.6101 627.1321 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