Gaussian 09 GINC-KIMIK2133 CBGUSER 000066052 EM64L-G09RevD.01 31-May-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 139.51600000000002 0 1 AuxInfo=1/0/N:5,6,7,9,8,4,1,3,2/E:(1,2,3)/CRV:5.3,8.1/rA:20ClOO1CCCCC3CHHHHHHHHHHH/rB:;;s2;s4;s4;s4;s2s3;s1s8;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18689.inp" -scrdir="/scratch/" chk=000066052.chk nprocshared=8 mem=31GB #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 000066052 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 4 8 8 5 6 7 10 11 12 13 14 15 16 17 18 9 19 20 1.7719 1.4281 1.3689 1.2231 1.5281 1.5271 1.5279 1.0962 1.0966 1.0928 1.0961 1.096 1.0949 1.0928 1.0967 1.0962 1.5045 1.0927 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 4 2 2 2 5 5 6 4 4 4 10 10 11 4 4 4 13 13 14 4 4 4 16 16 17 2 2 3 1 1 1 8 8 19 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 8 5 6 7 6 7 7 10 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 3 9 9 8 19 20 19 20 20 115.6698 108.5521 107.5339 108.5704 110.5973 110.8899 110.5905 110.9956 110.3881 114.5822 107.7918 107.1716 105.5544 110.7565 110.7505 111.8818 106.4027 108.4225 108.4314 114.5898 110.4173 110.9299 105.6642 107.0716 107.8174 125.4568 108.531 126.0122 110.1591 108.0192 108.1096 109.869 109.8509 110.7968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 8 8 8 4 4 2 2 2 6 6 6 7 7 7 2 2 2 5 5 5 7 7 7 2 2 2 5 5 5 6 6 6 2 2 2 3 3 3 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 4 4 4 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 5 6 7 3 9 10 11 12 10 11 12 10 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 1 19 20 1 19 20 60.0034 179.6862 -60.6291 0.0022 179.921 44.7196 164.1783 -76.835 -73.0304 46.4283 165.4151 163.9058 -76.6355 42.3513 58.869 -58.9402 179.9609 177.2412 59.432 -61.6669 -59.5214 -177.3306 61.5705 75.7868 -165.058 -45.5907 -43.3884 75.7668 -164.7659 -166.4562 -47.301 72.1663 179.0139 60.1291 -62.0013 -1.0679 -119.9527 117.9169 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 101 120 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 20 20 20 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= 3240 NPrTT= 15797 LenC2= 3087 LenP2D= 10777. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 4.37D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00302 0.00376 0.00407 0.00707 0.01665 0.02872 0.03788 0.04617 0.05489 0.05536 0.05602 0.05650 0.05715 0.05807 0.06435 0.07176 0.07334 0.08366 0.14508 0.15963 0.16000 0.16000 0.16000 0.16001 0.16006 0.16025 0.16114 0.16413 0.16530 0.16874 0.18812 0.22381 0.22774 0.24462 0.25229 0.26490 0.29905 0.30087 0.30648 0.32915 0.34018 0.34078 0.34104 0.34106 0.34124 0.34198 0.34309 0.34512 0.34530 0.34796 0.36193 0.39758 0.53389 0.94231 RFO step: Lambda=-6.16165014D-08. 1 2 0.00043792 0.00000017 0.00000111 0.00000110 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 3.51163 2.90423 2.62620 2.35389 2.91162 2.90481 2.91167 2.08701 2.08882 2.08082 2.08510 2.08510 2.08733 2.08088 2.08884 2.08702 2.89271 2.07885 2.07911 2.11497 1.90140 1.77834 1.90159 1.95096 1.96997 1.95074 1.93010 1.90533 1.94354 1.88584 1.90364 1.89415 1.93183 1.93184 1.91576 1.89376 1.89487 1.89493 1.94386 1.90525 1.93018 1.89381 1.90368 1.88580 2.20932 1.85498 2.21888 1.96172 1.87564 1.87477 1.92094 1.92024 1.90907 1.07914 -3.14034 -1.07681 -0.00253 3.13783 0.96115 3.03372 -1.15840 -0.99053 1.08204 -3.11008 3.07583 -1.13478 0.95628 1.04958 -1.05083 3.14092 3.07751 0.97710 -1.11432 -0.97849 -3.07890 1.11286 1.15801 -3.03439 -0.96187 -0.95656 1.13423 -3.07644 3.10969 -1.08271 0.98981 3.12736 1.03744 -1.06748 -0.01547 -2.10539 2.07287 -0.00007 0.00005 -0.00008 0.00008 0.00003 -0.00003 0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00005 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00004 -0.00003 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00005 0.00002 -0.00005 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00005 -0.00001 0.00001 -0.00004 0.00003 -0.00002 0.00003 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00003 -0.00002 -0.00002 -0.00001 0.00010 0.00014 0.00016 0.00010 0.00002 0.00003 0.00004 0.00004 0.00001 0.00002 0.00001 -0.00004 -0.00003 -0.00004 0.00002 0.00001 0.00002 0.00003 0.00002 0.00003 0.00005 0.00004 0.00005 0.00010 0.00011 0.00012 0.00016 0.00016 0.00017 0.00011 0.00011 0.00012 0.00005 0.00003 0.00007 -0.00003 -0.00005 -0.00001 -0.00030 0.00014 -0.00018 0.00008 0.00007 -0.00015 0.00008 0.00000 -0.00001 -0.00004 0.00001 0.00000 0.00003 -0.00004 -0.00002 0.00001 0.00019 0.00001 0.00001 0.00003 0.00000 -0.00018 0.00009 -0.00002 0.00013 -0.00005 0.00006 0.00003 -0.00014 -0.00004 -0.00001 0.00011 0.00000 -0.00003 -0.00006 0.00006 0.00001 0.00001 -0.00007 0.00003 0.00000 0.00017 -0.00004 -0.00009 -0.00004 0.00016 -0.00012 0.00003 0.00009 0.00010 -0.00007 -0.00005 -0.00009 0.00022 0.00012 0.00001 0.00009 -0.00004 -0.00022 -0.00022 -0.00016 0.00000 0.00000 0.00006 -0.00002 -0.00002 0.00004 0.00049 0.00043 0.00047 0.00039 0.00033 0.00037 0.00051 0.00044 0.00049 0.00076 0.00095 0.00086 0.00061 0.00080 0.00071 0.00057 0.00076 0.00067 0.00019 0.00011 0.00030 0.00005 -0.00003 0.00016 -0.00036 0.00015 -0.00024 0.00009 0.00005 -0.00015 0.00006 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00002 -0.00003 -0.00002 0.00001 0.00020 0.00002 0.00002 -0.00001 -0.00001 -0.00016 0.00005 0.00001 0.00011 -0.00002 0.00007 0.00004 -0.00016 -0.00004 -0.00001 0.00011 0.00002 -0.00001 -0.00007 0.00005 0.00000 0.00000 -0.00008 0.00003 0.00000 0.00018 -0.00004 -0.00008 -0.00002 0.00016 -0.00013 0.00002 0.00012 0.00013 -0.00010 -0.00007 -0.00010 0.00033 0.00025 0.00017 0.00019 -0.00002 -0.00019 -0.00018 -0.00012 0.00001 0.00002 0.00008 -0.00007 -0.00006 0.00000 0.00052 0.00045 0.00049 0.00042 0.00035 0.00040 0.00056 0.00049 0.00054 0.00086 0.00106 0.00098 0.00077 0.00096 0.00088 0.00068 0.00088 0.00080 0.00024 0.00014 0.00037 0.00002 -0.00008 0.00015 3.51127 2.90438 2.62597 2.35398 2.91167 2.90466 2.91173 2.08700 2.08880 2.08079 2.08511 2.08510 2.08735 2.08085 2.08882 2.08703 2.89291 2.07887 2.07913 2.11496 1.90139 1.77817 1.90164 1.95097 1.97008 1.95072 1.93016 1.90537 1.94338 1.88580 1.90364 1.89426 1.93185 1.93183 1.91570 1.89381 1.89487 1.89493 1.94377 1.90528 1.93019 1.89398 1.90364 1.88571 2.20930 1.85514 2.21875 1.96174 1.87577 1.87491 1.92085 1.92017 1.90896 1.07946 -3.14009 -1.07664 -0.00234 3.13781 0.96096 3.03354 -1.15852 -0.99052 1.08206 -3.11000 3.07576 -1.13484 0.95629 1.05009 -1.05039 3.14142 3.07794 0.97745 -1.11393 -0.97793 -3.07841 1.11339 1.15888 -3.03333 -0.96089 -0.95579 1.13519 -3.07555 3.11037 -1.08183 0.99060 3.12760 1.03758 -1.06712 -0.01545 -2.10547 2.07302 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000019 0.001828 0.000438 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.866827e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 4 8 8 5 6 7 10 11 12 13 14 15 16 17 18 9 19 20 1.8583 1.5369 1.3897 1.2456 1.5408 1.5372 1.5408 1.1044 1.1054 1.1011 1.1034 1.1034 1.1046 1.1012 1.1054 1.1044 1.5308 1.1001 1.1002 -DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 4 2 2 2 5 5 6 4 4 4 10 10 11 4 4 4 13 13 14 4 4 4 16 16 17 2 2 3 1 1 1 8 8 19 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 8 5 6 7 6 7 7 10 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 3 9 9 8 19 20 19 20 20 121.179 108.9424 101.8911 108.9533 111.7817 112.8709 111.7692 110.5864 109.1672 111.3566 108.0509 109.0706 108.5266 110.6858 110.6861 109.7651 108.5045 108.5679 108.5714 111.3749 109.1627 110.5914 108.5071 109.0729 108.0482 126.5848 106.2825 127.1327 112.3981 107.4665 107.4166 110.0619 110.0217 109.3814 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 8 8 8 4 4 2 2 2 6 6 6 7 7 7 2 2 2 5 5 5 7 7 7 2 2 2 5 5 5 6 6 6 2 2 2 3 3 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 4 4 4 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 5 6 7 3 9 10 11 12 10 11 12 10 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 1 19 20 1 19 61.8301 -179.9284 -61.6965 -0.1449 179.7847 55.07 173.8196 -66.3712 -56.7532 61.9964 -178.1944 176.2321 -65.0183 54.7909 60.1363 -60.2084 179.9617 176.3286 55.9839 -63.846 -56.0633 -176.408 63.7621 66.3491 -173.8575 -55.1109 -54.8068 64.9866 -176.2669 178.1719 -62.0347 56.7119 179.1846 59.4411 -61.1624 -0.8863 -120.6298 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 139.51600000000002 AuxInfo=1/0/N:5,6,7,9,8,4,1,3,2/E:(1,2,3)/CRV:5.3,8.1/rA:20ClOO1CCCCC3CHHHHHHHHHHH/rB:;;s2;s4;s4;s4;s2s3;s1s8;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.907979 0.000000 2.913433 2.304803 0.000000 5.058672 1.428070 2.712629 0.000000 5.316842 2.400655 2.783149 1.528109 0.000000 6.287786 2.384417 4.209370 1.527101 2.511782 0.000000 5.336522 2.400775 2.794711 1.527921 2.516891 2.511524 0.000000 2.690874 1.368890 1.223053 2.367886 2.849569 3.659464 2.855769 0.000000 1.771921 2.333789 2.433779 3.666528 4.205236 4.696528 4.207788 1.504528 0.000000 5.237059 2.559894 3.164919 2.176508 1.096212 2.877351 3.460078 3.005775 4.098350 0.000000 6.398548 3.340370 3.762342 2.169131 1.096573 2.657822 2.905633 3.912964 5.287367 1.771655 0.000000 4.953629 2.854273 2.259938 2.217788 1.092767 3.482876 2.704972 2.780739 4.182690 1.761575 1.743349 0.000000 6.435440 2.639022 4.632637 2.172541 3.470375 1.096114 2.761510 3.940812 4.778392 3.843841 3.701846 4.346467 0.000000 6.424714 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2.611195 4.733180 2.186001 2.775516 1.103387 3.507587 3.943112 4.665069 2.551016 3.128325 3.787768 1.791012 0.000000 7.401507 3.380802 5.117927 2.175146 2.824693 1.104565 2.823787 4.641072 5.700340 3.166201 2.626459 3.834126 1.792682 1.792720 0.000000 5.293094 2.815722 2.472675 2.196208 2.800951 3.510938 1.101155 2.868924 4.289625 3.804884 3.184900 2.582663 3.788022 4.356000 3.833644 0.000000 6.813119 3.463269 4.039198 2.171171 2.848566 2.801676 1.105365 4.125976 5.504058 3.858869 2.684617 3.184051 3.129487 3.820609 2.625650 1.790836 0.000000 5.777225 2.712843 3.568108 2.188766 3.521977 2.780853 1.104405 3.331796 4.418589 4.355727 3.859022 3.804664 2.551089 3.782754 3.164460 1.796396 1.788288 0.000000 2.427041 2.593324 3.189904 4.069425 4.514010 4.691345 4.990883 2.169954 1.100082 4.237400 5.601432 4.511385 4.778575 4.436627 5.754938 4.991182 6.009587 5.064477 0.000000 2.426435 2.606619 3.180425 4.078082 5.001949 4.707618 4.509125 2.169545 1.100219 5.082771 6.019671 4.996262 4.449678 4.804107 5.768797 4.499829 5.597852 4.229420 1.795543 0.000000 3.1440806 0.6032271 0.5744151 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= 117 117 117 117 117 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3240 NPrTT= 15797 LenC2= 3057 LenP2D= 10585. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 4.91D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 117 117 117 117 117 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -844.901623047769 -844.886374741905 0.015248305864 -845.055584292910 -0.169209551005 -844.977533444394 0.078050848516 -845.138122648159 -0.160589203765 -845.161191109389 -0.023068461231 -845.161518120275 -0.000327010886 -845.161568564187 -0.000050443912 -845.161571115032 -0.000002550846 -845.161515704169 0.000055410864 -845.161515999466 -0.000000295298 -845.161515872040 0.000000127426 -845.161516024807 -0.000000152767 -845.161516029770 -0.000000004962 -845.161516029885 -0.000000000116 -845.161516029915 -0.000000000030 -845.161516029919 -0.000000000003 -845.161516030 17 8.427412692550e+02 -3.109640357168e+03 8.635985808928e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27399981. IVT= 63470 IEndB= 63470 NGot= 4160749568 MDV= 4134328669 LenX= 4134328669 LenY= 4134313828 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.08608386e+00 8.03927933e-01 -7.86527593e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.035347362 -0.016751963 0.000344660 0.022665855 0.030286948 -0.000065810 0.007566517 -0.033049092 -0.000179465 -0.035684060 -0.029467246 0.000122384 -0.009727485 -0.009274219 0.012960862 0.004754682 0.010256282 -0.000023015 -0.009364513 -0.008700534 -0.013022994 0.008978198 0.021591105 -0.000183694 -0.012654970 0.012749403 0.000074892 -0.000144728 0.004991826 0.004975153 -0.006894907 0.001586114 0.000806964 0.004690674 -0.001445899 -0.004006509 -0.000016734 0.002350992 -0.006148074 0.000035907 0.002271340 0.006217980 -0.002575243 -0.004443444 -0.000013774 0.004656326 -0.001658185 0.004040189 -0.006740011 0.001402092 -0.000606934 -0.000407836 0.005131390 -0.004963434 -0.002323224 0.006135847 0.001760253 -0.002161810 0.006037241 -0.002089633 0.035684060 0.011843929 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -845.179305789808 -845.179321934951 -0.000016145144 -845.179321971207 -0.000000036256 -845.179321975527 -0.000000004320 -845.179322048646 -0.000000073119 -845.179322050391 -0.000000001744 -845.179322050448 -0.000000000057 -845.179322050444 0.000000000004 -845.179322050 8 8.420270448566e+02 -3.071161088796e+03 8.448857810599e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27397515. IVT= 63470 IEndB= 63470 NGot= 4160749568 MDV= 4134328669 LenX= 4134328669 LenY= 4134313828 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= 7260 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 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 -100.693445 -18.809149 -18.769496 -10.041395 -9.984957 -9.970775 -9.898146 -9.894591 -9.894521 -9.172042 -6.998511 -6.983695 -6.983642 -1.011099 -0.939173 -0.781341 -0.748467 -0.657311 -0.635775 -0.634879 -0.557421 -0.477305 -0.452464 -0.444975 -0.420669 -0.410969 -0.397177 -0.382529 -0.374162 -0.365951 -0.351020 -0.342176 -0.331101 -0.316450 -0.315874 -0.299216 -0.265702 -0.257146 -0.253811 -0.233026 -0.054182 -0.032184 0.052002 0.073212 0.089236 0.104701 0.113512 0.115155 0.141011 0.145301 0.150471 0.155163 0.160888 0.167570 0.177344 0.191860 0.194275 0.197523 0.231844 0.248693 0.256667 0.270331 0.272940 0.275430 0.289452 0.304301 0.313195 0.339665 0.363005 0.365081 0.366896 0.374992 0.421358 0.444215 0.479661 0.498752 0.506192 0.537476 0.593743 0.611959 0.643759 0.678869 0.723033 0.742567 0.818951 0.842108 0.855357 0.862691 0.872469 0.920504 0.936973 0.960133 0.984072 1.049927 1.051050 1.080087 1.112352 1.116390 1.125313 1.159181 1.167504 1.223481 1.235541 1.243017 1.290025 1.660865 1.727379 5.897822 5.907487 5.915443 8.653736 22.354193 22.469090 22.567080 22.615643 22.620443 22.632778 41.519271 41.529987 217.526439 137.017142 29.115758 29.116758 15.957777 15.962846 15.956078 15.955543 15.955711 15.955864 21.398385 20.478886 20.498233 20.498224 2.490834 2.792196 2.352411 1.652851 2.165625 1.363684 1.347539 1.867684 1.596101 1.435446 1.147224 1.756726 1.073250 1.500707 1.602610 1.271904 1.718927 1.332100 1.302859 1.112141 1.483920 1.351509 1.959054 2.284825 2.405184 2.360184 2.418824 2.270065 2.598595 2.429777 1.162042 1.199878 1.162497 1.118358 1.222680 1.327887 1.384142 1.155226 1.078659 0.832306 1.122461 1.492837 1.856774 1.268869 1.292175 1.474389 1.640270 1.279398 1.337514 1.886811 1.175646 1.518979 1.104677 1.112999 2.570503 1.737806 1.620455 2.347128 2.347778 2.391985 1.408456 3.007131 1.910023 2.543122 2.298146 2.407682 2.971011 2.849496 2.950520 2.926946 3.009673 2.794492 2.943043 2.731542 3.056915 3.035669 2.860100 3.162171 2.992363 3.063169 2.787464 2.607393 2.627351 2.706988 2.924156 2.583696 2.622792 2.774873 2.960064 2.817791 2.554383 2.924320 5.172997 5.286992 16.519285 16.530206 16.558177 34.759540 57.407191 57.417112 57.386873 57.398626 57.368046 57.397750 105.843812 105.846924 561.708785 8.420270448566D+02 PT627.500S 2017-05-31T01:54:17.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl O O C C C C C C H H H H H H H H H H H 0.029618 -0.258215 -0.214853 0.350068 -0.753591 -0.729105 -0.753076 0.398600 -0.771553 0.223111 0.221833 0.279063 0.227966 0.228182 0.217186 0.278886 0.221811 0.222911 0.290539 0.290621 0.00000 -9.97078 -9.89815 -9.89459 -9.89452 -9.17204 -6.99851 -6.98370 -6.98364 -1.01110 -0.93917 -0.78134 -0.74847 -0.65731 -0.63577 -0.63488 -0.55742 -0.47730 -0.45246 -0.44497 -0.42067 -0.41097 -0.39718 -0.38253 -0.37416 -0.36595 -0.35102 -0.34218 -0.33110 -0.31645 -0.31587 -0.29922 -0.26570 -0.25715 -0.25381 -0.23303 -0.05418 -0.03218 0.05200 0.07321 0.08924 0.10470 0.11351 0.11516 0.14101 0.14530 0.15047 0.15516 0.16089 0.16757 0.17734 0.19186 0.19427 0.19752 0.23184 0.24869 0.25667 0.27033 0.27294 0.27543 0.28945 0.30430 0.31319 0.33967 0.36300 0.36508 0.36690 0.37499 0.42136 0.44422 0.47966 0.49875 0.50619 0.53748 0.59374 0.61196 0.64376 0.67887 0.72303 0.74257 0.81895 0.84211 0.85536 0.86269 0.87247 0.92050 0.93697 0.96013 0.98407 1.04993 1.05105 1.08009 1.11235 1.11639 1.12531 1.15918 1.16750 1.22348 1.23554 1.24302 1.29002 1.66087 1.72738 5.89782 5.90749 5.91544 8.65374 22.35419 22.46909 22.56708 22.61564 22.62044 22.63278 41.51927 41.52999 217.52644 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 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 -100.69345 -18.80915 -18.76950 -10.04140 -9.98496 -9.97078 -9.89815 -9.89459 -9.89452 -9.17204 -6.99851 -6.98370 -6.98364 -1.01110 -0.93917 -0.78134 -0.74847 -0.65731 -0.63577 -0.63488 -0.55742 -0.47730 -0.45246 -0.44497 -0.42067 -0.41097 -0.39718 -0.38253 -0.37416 -0.36595 -0.35102 -0.34218 -0.33110 -0.31645 -0.31587 -0.29922 -0.26570 -0.25715 -0.25381 -0.23303 -0.05418 -0.03218 0.05200 0.07321 0.08924 0.10470 0.11351 0.11516 0.14101 0.14530 0.15047 0.15516 0.16089 0.16757 0.17734 0.19186 0.19427 0.19752 0.23184 0.24869 0.25667 0.27033 0.27294 0.27543 0.28945 0.30430 0.31319 0.33967 0.36300 0.36508 0.36690 0.37499 0.42136 0.44422 0.47966 0.49875 0.50619 0.53748 0.59374 0.61196 0.64376 0.67887 0.72303 0.74257 0.81895 0.84211 0.85536 0.86269 0.87247 0.92050 0.93697 0.96013 0.98407 1.04993 1.05105 1.08009 1.11235 1.11639 1.12531 1.15918 1.16750 1.22348 1.23554 1.24302 1.29002 1.66087 1.72738 5.89782 5.90749 5.91544 8.65374 22.35419 22.46909 22.56708 22.61564 22.62044 22.63278 41.51927 41.52999 217.52644 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11685 -0.00132 0.00009 0.00000 0.00071 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0.04934 -0.09298 0.11171 -0.14587 0.05260 -0.03527 -0.05565 0.03371 -0.22095 -0.04586 0.31617 0.01305 0.04117 0.07019 -0.05695 -0.09662 0.55449 0.83394 0.50434 0.53619 -0.02065 0.11546 0.13310 0.18056 -0.55620 -0.07464 0.38439 0.05874 -0.01389 0.01633 -0.00698 -0.00753 0.02473 0.02173 0.00341 0.00585 0.00043 0.00095 0.00088 -0.00189 0.00246 0.00494 0.00002 0.00005 0.00023 0.00136 0.00031 0.00397 0.00014 0.00037 -0.00001 0.00057 -0.00045 -0.00048 0.00185 -0.01614 -0.00458 -0.01314 -0.00347 -0.01250 0.00069 -0.00365 -0.02513 0.04691 -0.03223 -0.08013 0.01692 0.03687 0.00139 -0.05135 -0.05728 0.04836 -0.03474 0.04238 -0.01247 0.01557 -0.02639 -0.00289 -0.07988 -0.05478 0.13643 0.04359 0.27264 -0.07199 -0.05807 -0.61812 -0.96171 0.15651 0.05190 0.17843 -1.04945 0.06614 0.25052 0.28839 0.61012 0.14738 -1.34816 -0.27920 0.47078 0.16589 0.06249 -0.41884 0.80838 -0.04628 -0.17227 -0.40822 0.38342 0.72118 0.22164 -0.28135 0.04691 0.04515 -0.12919 0.14126 -0.16767 -0.74575 -0.02654 0.40688 -0.22031 0.49332 -0.28294 0.02989 -0.36985 -0.29315 -0.18169 0.60002 0.13118 -0.32865 0.00577 -0.56794 -1.24564 0.76959 -0.15265 -0.39059 0.00522 0.03766 -1.04771 -1.93950 -0.87922 -1.15104 0.11843 -0.17807 -0.17062 -0.07845 0.22340 0.36531 -0.12355 -0.31727 -0.01973 -0.18326 0.00457 0.07467 -0.04356 -0.12990 -0.00598 -0.13860 -0.01281 0.00111 0.00688 0.01014 -0.02235 -0.00762 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 O 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 H 1S 2S 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 18 H 1S 2S 19 H 1S 2S 20 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 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 O 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 H 1S|2S|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|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74384 1.22403 0.97404 1.01222 1.08661 0.92197 1.78441 1.79935 1.80347 0.22911 0.22781 0.22766 0.68635 0.87788 0.92840 0.61727 0.89277 0.98143 1.13242 0.85927 0.94836 0.91102 0.97207 1.19013 1.24729 0.15887 0.39833 0.48089 1.13255 0.85913 0.97813 0.85756 1.31230 1.05349 1.00849 0.43845 0.21028 0.37748 1.17464 0.81394 0.75850 0.44370 0.67218 0.86775 0.91102 0.01962 0.00179 0.00595 1.17422 0.81431 0.72471 0.70108 0.93321 0.91745 0.87104 0.21609 0.20915 0.14247 1.17424 0.81425 0.72712 0.69723 0.89672 0.88465 0.93443 0.17465 0.15682 0.23666 1.17422 0.81431 0.72469 0.70113 0.93309 0.91834 0.87025 0.21623 0.21033 0.14132 1.17464 0.81409 0.81060 0.19324 0.83888 0.87379 0.72579 -0.00988 0.05964 0.14730 1.17436 0.81409 0.72493 0.84563 0.73823 0.89869 0.98818 0.07929 0.17934 0.25944 0.50904 0.26929 0.50821 0.27711 0.50703 0.22568 0.50942 0.26144 0.50942 0.26140 0.50819 0.28463 0.50703 0.22569 0.50820 0.27701 0.50905 0.26939 0.50405 0.20787 0.50403 0.20793 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl O O C C C C C C H H H H H H H H H H H -0.018620 -0.298649 -0.227843 0.330910 -0.703738 -0.696767 -0.703927 0.371916 -0.702165 0.221672 0.214682 0.267290 0.229137 0.229183 0.207187 0.267272 0.214789 0.221562 0.288074 0.288036 0.00000 -1.47096846e+00 8.13325003e-01 -8.62216856e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7388 2.0673 -0.0022 4.2723 -65.9669 -63.3801 -59.5924 5.3293 -0.0137 -0.0663 -2.9871 -0.4003 3.3874 5.3293 -0.0137 -0.0663 -110.1827 1.7123 0.1710 -22.9399 0.7631 0.0866 -21.3072 1.6791 0.0908 -0.0986 -2120.8151 -343.8740 -242.9186 -51.4208 1.5102 -35.0427 -0.1442 1.2127 -0.1240 -394.8711 -383.4462 -92.6906 -0.2736 0.5311 -14.5525 0 -845.1793221 8.921E-9 3.683E-5 -2.2208409,-0.2976047,2.5184456,3.9621923,-0.0102202,-0.0493122 C01 [X(C6H11Cl1O2)] -1.4709685 0.813325 -0.0008622 @ -0.000060411 0.000013347 -0.000001307 0.000092648 -0.000001098 -0.000002709 0.000009910 -0.000083476 -0.000010984 -0.000037416 -0.000031953 -0.000001792 -0.000018810 -0.000036671 0.000035750 0.000043766 0.000006260 -0.000002941 -0.000021684 -0.000051686 -0.000024565 -0.000123792 0.000109786 0.000026676 0.000135348 -0.000027963 -0.000009906 -0.000003506 0.000001223 0.000004493 -0.000002570 0.000024604 0.000004567 0.000000466 0.000024869 -0.000011714 0.000001417 -0.000002122 -0.000005292 0.000006040 -0.000001316 0.000001416 -0.000005776 -0.000001711 0.000002723 0.000000413 0.000023556 0.000008678 -0.000004516 0.000032137 -0.000007304 -0.000000623 0.000002733 -0.000005045 -0.000006014 -0.000002478 -0.000001335 -0.000004890 0.000001961 0.000000590 139.51600000000002 AuxInfo=1/0/N:5,6,7,9,8,4,1,3,2/E:(1,2,3)/CRV:5.3,8.1/rA:20ClOO1CCCCC3CHHHHHHHHHHH/rB:;;s2;s4;s4;s4;s2s3;s1s8;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000066052 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H11ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 139.51600000000002 0 1 AuxInfo=1/0/N:5,6,7,9,8,4,1,3,2/E:(1,2,3)/CRV:5.3,8.1/rA:20ClOO1CCCCC3CHHHHHHHHHHH/rB:;;s2;s4;s4;s4;s2s3;s1s8;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16432.inp" -scrdir="/scratch/" chk=000066052-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 000066052 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000132 0.000039 0.021715 0.005340 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.583685e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 539.0689325214 120 272 120 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 139.51600000000002 AuxInfo=1/0/N:5,6,7,9,8,4,1,3,2/E:(1,2,3)/CRV:5.3,8.1/rA:20ClOO1CCCCC3CHHHHHHHHHHH/rB:;;s2;s4;s4;s4;s2s3;s1s8;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.027845 0.000000 3.077461 2.355080 0.000000 5.367011 1.536852 2.944643 0.000000 5.732960 2.504638 3.098615 1.540765 0.000000 6.409924 2.387117 4.382918 1.537159 2.548431 0.000000 5.740175 2.504830 3.098651 1.540791 2.567747 2.548266 0.000000 2.822088 1.389726 1.245624 2.550436 3.082161 3.724753 3.081241 0.000000 1.858275 2.338255 2.489347 3.819391 4.429239 4.659406 4.425756 1.530754 0.000000 5.764456 2.712193 3.567527 2.188671 1.104396 2.781306 3.521915 3.332719 4.423969 0.000000 6.806881 3.463123 4.039426 2.171198 1.105355 2.801634 2.848884 4.126812 5.507024 1.788303 0.000000 5.285209 2.815401 2.472477 2.195929 1.101121 3.510883 2.800524 2.869799 4.293195 1.796336 1.791020 0.000000 6.452644 2.610543 4.732724 2.185998 3.507659 1.103389 2.775899 3.941872 4.661719 3.782700 3.820917 4.355769 0.000000 6.449138 2.611196 4.733180 2.186001 2.775517 1.103388 3.507588 3.943113 4.665069 2.551016 3.128325 3.787769 1.791012 0.000000 7.401507 3.380803 5.117927 2.175146 2.824692 1.104565 2.823787 4.641072 5.700341 3.166201 2.626459 3.834125 1.792682 1.792720 0.000000 5.293094 2.815722 2.472675 2.196208 2.800951 3.510937 1.101155 2.868924 4.289625 3.804884 3.184900 2.582663 3.788022 4.356001 3.833644 0.000000 6.813119 3.463270 4.039199 2.171172 2.848567 2.801676 1.105365 4.125976 5.504058 3.858869 2.684617 3.184051 3.129487 3.820610 2.625650 1.790836 0.000000 5.777226 2.712844 3.568109 2.188767 3.521977 2.780852 1.104406 3.331797 4.418589 4.355727 3.859022 3.804664 2.551089 3.782754 3.164460 1.796397 1.788289 0.000000 2.427041 2.593322 3.189904 4.069424 4.514010 4.691345 4.990883 2.169953 1.100082 4.237399 5.601431 4.511384 4.778574 4.436627 5.754937 4.991181 6.009587 5.064477 0.000000 2.426435 2.606619 3.180426 4.078082 5.001950 4.707618 4.509126 2.169545 1.100220 5.082771 6.019671 4.996262 4.449678 4.804107 5.768797 4.499829 5.597853 4.229421 1.795542 0.000000 C6H11ClO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 139.51600000000002 AuxInfo=1/0/N:5,6,7,9,8,4,1,3,2/E:(1,2,3)/CRV:5.3,8.1/rA:20ClOO1CCCCC3CHHHHHHHHHHH/rB:;;s2;s4;s4;s4;s2s3;s1s8;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 3.1440805 0.6032271 0.5744151 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= 3240 NPrTT= 15797 LenC2= 3057 LenP2D= 10585. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 4.91D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 117 117 117 117 117 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -844.927483669445 -844.888352348015 0.039131321430 -845.052684349676 -0.164332001661 -844.958303841446 0.094380508230 -845.160792592552 -0.202488751106 -845.178440086954 -0.017647494402 -845.179160016849 -0.000719929896 -845.179219828175 -0.000059811326 -845.179224211049 -0.000004382873 -845.179342086529 -0.000117875481 -845.179342161070 -0.000000074541 -845.179342171609 -0.000000010539 -845.179342338319 -0.000000166710 -845.179342380419 -0.000000042100 -845.179342381076 -0.000000000657 -845.179342381145 -0.000000000069 -845.179342381154 -0.000000000009 -845.179342381 17 8.420270103754e+02 -3.071161019950e+03 8.448857346723e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27397475. IVT= 63430 IEndB= 63430 NGot= 402653184 MDV= 376232325 LenX= 376232325 LenY= 376217484 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= 7260 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652860 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27391608. 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 5.08D-15 1.59D-09 XBig12= 9.84D+01 4.19D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 5.08D-15 1.59D-09 XBig12= 4.58D+01 1.79D+00. 60 vectors produced by pass 2 Test12= 5.08D-15 1.59D-09 XBig12= 9.04D-02 6.81D-02. 60 vectors produced by pass 3 Test12= 5.08D-15 1.59D-09 XBig12= 6.48D-05 1.35D-03. 32 vectors produced by pass 4 Test12= 5.08D-15 1.59D-09 XBig12= 9.48D-09 1.14D-05. 4 vectors produced by pass 5 Test12= 5.08D-15 1.59D-09 XBig12= 6.18D-13 1.45D-07. 2 vectors produced by pass 6 Test12= 5.08D-15 1.59D-09 XBig12= 1.42D-16 2.84D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 278 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 79.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 103.887 5.260 73.869 0.041 0.051 61.830 150.519 19.198 140.255 0.114 0.050 91.428 (Enter /mnt/data/applications/G09/g09/l716.exe) PT450.700S 2017-05-31T01:56:24.000+02:00 -100.69345 -18.80916 -18.76949 -10.04140 -9.98496 -9.97078 -9.89814 -9.89459 -9.89452 -9.17204 -6.99851 -6.98370 -6.98364 -1.01110 -0.93917 -0.78134 -0.74846 -0.65731 -0.63578 -0.63488 -0.55742 -0.47730 -0.45246 -0.44498 -0.42067 -0.41096 -0.39718 -0.38253 -0.37416 -0.36595 -0.35102 -0.34218 -0.33110 -0.31645 -0.31587 -0.29922 -0.26570 -0.25715 -0.25381 -0.23303 -0.05418 -0.03219 0.05200 0.07321 0.08924 0.10469 0.11351 0.11516 0.14101 0.14529 0.15047 0.15516 0.16089 0.16757 0.17734 0.19186 0.19427 0.19752 0.23184 0.24869 0.25666 0.27033 0.27294 0.27543 0.28944 0.30428 0.31319 0.33966 0.36301 0.36508 0.36689 0.37499 0.42136 0.44422 0.47965 0.49876 0.50614 0.53747 0.59375 0.61194 0.64375 0.67887 0.72300 0.74255 0.81897 0.84210 0.85536 0.86269 0.87247 0.92050 0.93697 0.96013 0.98408 1.04993 1.05105 1.08008 1.11235 1.11640 1.12531 1.15918 1.16750 1.22348 1.23553 1.24301 1.29002 1.66085 1.72737 5.89780 5.90745 5.91546 8.65374 22.35419 22.46909 22.56707 22.61564 22.62044 22.63278 41.51926 41.52999 217.52644 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl O O C C C C C C H H H H H H H H H H H -0.018626 -0.298584 -0.227809 0.330815 -0.703712 -0.696736 -0.703867 0.371849 -0.702176 0.221675 0.214682 0.267301 0.229121 0.229163 0.207159 0.267276 0.214781 0.221559 0.288084 0.288045 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Cl O O C C C C C C -0.018626 -0.298584 -0.227809 0.330815 -0.000055 -0.031293 -0.000251 0.371849 -0.126046 0.00000 1.42872286e+00 8.85395128e-01 6.22121444e-03 1.03886618e+02 5.25957244e+00 7.38693397e+01 4.12947458e-02 5.06206715e-02 6.18300428e+01 -6.3335 0.0018 0.0022 0.0023 9.1079 10.4775 13.6649 71.7916 106.4705 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.8088 71.7690 106.4458 120.1260 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