Gaussian 09 GINC-KIMIK2063 CBGUSER 000228515 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 207.0123999999999 0 1 AuxInfo=1/0/N:13,12,8,5,7,11,4,10,9,6,2,1,3/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:23ClClOC3CC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;s3s4;s4;s5;s1s6;s2s7;s9s10;s8;s12;s5;s5;s7;s8;s11;s12;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28625.inp" -scrdir="/scratch/" chk=000228515.chk nprocshared=4 mem=3GB #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 000228515 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 3 4 4 4 5 5 5 6 7 7 8 8 9 10 11 12 12 13 13 13 9 10 6 23 5 6 7 8 14 15 9 10 16 12 17 11 11 18 13 19 20 21 22 1.7097 1.7232 1.3673 0.9974 1.5029 1.4131 1.4005 1.5015 1.1152 1.113 1.4107 1.397 1.0916 1.3371 1.0912 1.3934 1.3975 1.0918 1.49 1.092 1.1003 1.0997 1.0985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 6 5 5 6 4 4 4 8 8 14 3 3 4 4 4 10 5 5 12 1 1 6 2 2 7 9 9 10 8 8 13 12 12 12 20 20 21 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 23 6 7 7 8 14 15 14 15 15 4 9 9 10 16 16 12 17 17 6 11 11 7 11 11 10 18 18 13 19 19 20 21 22 21 22 22 112.0509 121.3197 120.4217 118.249 112.4035 110.3979 109.308 108.2078 111.8779 104.3404 124.5476 114.5894 120.8588 119.9702 120.1589 119.8708 123.1425 114.6714 122.1756 119.2117 120.2226 120.5657 118.9152 118.7567 122.328 118.0235 120.7813 121.1951 123.4314 122.0168 114.5495 110.9139 111.2479 113.2158 107.0899 106.9775 107.0824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 23 23 6 6 6 7 7 7 5 5 7 7 5 5 6 6 4 4 14 14 15 15 3 3 4 4 4 4 16 16 5 5 17 17 1 1 6 6 2 2 7 7 8 8 8 19 19 19 3 3 4 4 4 4 4 4 4 4 4 4 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 12 12 12 12 12 12 6 6 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 11 13 13 13 13 13 13 4 9 8 14 15 8 14 15 3 9 3 9 10 16 10 16 12 17 12 17 12 17 1 11 1 11 2 11 2 11 13 19 13 19 10 18 10 18 9 18 9 18 20 21 22 20 21 22 -9.1144 171.6245 61.9741 -177.1033 -62.8808 -119.175 1.7476 115.9701 -1.1331 178.0842 179.9918 -0.7909 -178.2638 1.6471 0.6218 -179.4673 -138.7044 42.4545 99.1235 -79.7176 -15.2735 165.8854 -0.3159 179.676 -179.6069 0.385 179.8856 -0.0492 -0.0256 -179.9604 -178.9499 0.4763 -0.1941 179.2321 -179.8125 0.0419 0.1957 -179.9499 179.6983 -0.1555 -0.3668 179.7795 117.3234 -123.5897 -2.9444 -62.1417 56.9451 177.5905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 118 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 27796 LenC2= 5060 LenP2D= 16681. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 4.36D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00438 0.00834 0.00897 0.01542 0.01676 0.01732 0.01949 0.02039 0.02052 0.02081 0.02105 0.02129 0.02141 0.02152 0.02908 0.04012 0.05301 0.06480 0.07168 0.07363 0.10272 0.13811 0.14586 0.15987 0.15996 0.15999 0.16009 0.16012 0.16065 0.16387 0.19288 0.22009 0.22145 0.22889 0.23782 0.24858 0.24980 0.25062 0.25201 0.27925 0.31196 0.31943 0.32162 0.32370 0.33630 0.33698 0.33818 0.33985 0.34097 0.34603 0.34630 0.34661 0.34919 0.36977 0.41600 0.43805 0.45538 0.46114 0.47886 0.48726 0.51355 0.53003 0.59249 RFO step: Lambda=-5.05816772D-07. 1 2 3 0.00153015 0.00000136 0.00000000 0.00000071 0.00000022 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 3.42309 3.44783 2.63342 1.89174 2.88781 2.69947 2.67210 2.88095 2.09220 2.09647 2.67508 2.65724 2.06791 2.57581 2.07942 2.65975 2.65825 2.06409 2.85374 2.08349 2.09242 2.09155 2.08547 1.91948 2.09771 2.10445 2.08044 1.99619 1.88666 1.91714 1.89973 1.90106 1.85798 2.13809 2.06425 2.08048 2.09327 2.09275 2.09710 2.17256 2.02473 2.08522 2.08224 2.07449 2.12645 2.08115 2.07432 2.12772 2.05784 2.10415 2.12118 2.18633 2.06694 2.02982 1.93197 1.94175 1.95023 1.86034 1.88634 1.88991 -0.29778 2.87296 0.89310 3.01211 -1.25052 -2.28545 -0.16644 1.85412 -0.02745 3.08473 -3.13259 -0.02041 -3.08772 0.04204 0.01727 -3.13615 -2.26817 0.91317 1.90321 -1.19864 -0.11587 3.06548 -0.01936 3.12332 -3.13279 0.00990 3.13648 -0.00331 0.00674 -3.13304 -3.09627 0.03003 0.00429 3.13058 -3.13655 -0.00099 0.00396 3.13952 3.13602 0.00052 -0.00737 3.14031 2.06439 -2.15371 -0.03899 -1.06219 1.00289 3.11761 0.00002 0.00004 0.00018 0.00001 0.00014 0.00003 0.00003 0.00005 -0.00005 0.00002 0.00015 0.00006 0.00005 0.00008 0.00010 -0.00005 0.00007 0.00007 0.00004 0.00008 0.00002 0.00006 0.00004 0.00009 0.00006 -0.00008 0.00003 0.00009 -0.00005 -0.00001 -0.00001 -0.00005 0.00003 0.00003 -0.00001 -0.00003 0.00005 -0.00004 0.00000 0.00006 0.00003 -0.00009 0.00002 0.00005 -0.00006 0.00009 0.00003 -0.00013 0.00015 -0.00007 -0.00007 0.00003 -0.00007 0.00004 -0.00003 -0.00001 -0.00004 0.00001 0.00004 0.00003 0.00004 0.00004 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00004 -0.00003 0.00000 -0.00005 0.00002 0.00001 0.00001 0.00006 -0.00001 0.00000 0.00004 0.00002 0.00003 0.00001 0.00004 0.00001 0.00007 0.00003 0.00003 0.00003 0.00003 0.00003 0.00004 -0.00006 -0.00004 0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00008 -0.00003 -0.00003 -0.00001 -0.00004 0.00003 0.00001 -0.00001 0.00000 0.00006 -0.00001 -0.00006 0.00004 0.00006 -0.00010 0.00004 0.00005 -0.00009 0.00012 -0.00007 -0.00004 0.00002 -0.00003 0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00002 0.00001 0.00035 0.00082 0.00031 0.00040 0.00037 0.00038 0.00047 0.00044 0.00042 -0.00006 0.00035 -0.00013 -0.00004 0.00000 0.00003 0.00007 -0.00016 -0.00007 -0.00020 -0.00011 -0.00020 -0.00011 -0.00023 -0.00032 0.00023 0.00014 0.00002 0.00006 -0.00002 0.00002 0.00016 0.00013 0.00007 0.00004 -0.00014 -0.00009 -0.00005 0.00000 -0.00001 -0.00006 -0.00005 -0.00010 0.00001 0.00000 -0.00001 0.00005 0.00003 0.00002 -0.00014 -0.00010 0.00019 0.00005 0.00038 -0.00001 0.00006 -0.00005 -0.00011 0.00006 0.00033 0.00006 0.00010 0.00007 0.00023 -0.00014 0.00008 0.00016 0.00005 0.00016 0.00001 0.00013 0.00009 0.00064 0.00033 -0.00044 0.00008 0.00038 -0.00033 0.00001 -0.00008 -0.00015 0.00016 0.00018 -0.00004 -0.00013 0.00021 -0.00019 -0.00002 0.00023 0.00014 -0.00038 0.00001 0.00014 -0.00015 0.00032 0.00012 -0.00045 0.00044 -0.00021 -0.00023 0.00008 -0.00027 0.00019 -0.00019 -0.00004 -0.00016 0.00005 0.00022 0.00014 0.00189 0.00155 -0.00193 -0.00202 -0.00201 -0.00297 -0.00306 -0.00306 -0.00071 -0.00036 0.00034 0.00068 0.00041 0.00093 -0.00062 -0.00010 0.00109 0.00142 0.00132 0.00165 0.00125 0.00159 0.00037 0.00013 0.00004 -0.00021 0.00065 0.00007 0.00013 -0.00045 -0.00040 -0.00007 -0.00073 -0.00040 -0.00058 -0.00022 -0.00033 0.00002 -0.00017 -0.00053 0.00040 0.00004 0.00093 0.00084 0.00088 0.00060 0.00052 0.00056 -0.00018 -0.00014 0.00019 0.00000 0.00041 0.00000 0.00007 0.00002 -0.00012 0.00005 0.00036 0.00009 0.00013 0.00008 0.00027 -0.00014 0.00015 0.00019 0.00008 0.00019 0.00004 0.00016 0.00013 0.00058 0.00029 -0.00043 0.00011 0.00036 -0.00034 0.00001 0.00001 -0.00018 0.00013 0.00017 -0.00008 -0.00009 0.00022 -0.00020 -0.00002 0.00029 0.00013 -0.00043 0.00004 0.00021 -0.00025 0.00036 0.00017 -0.00053 0.00056 -0.00029 -0.00027 0.00010 -0.00030 0.00021 -0.00018 -0.00007 -0.00017 0.00005 0.00024 0.00015 0.00224 0.00237 -0.00162 -0.00161 -0.00164 -0.00259 -0.00259 -0.00262 -0.00029 -0.00042 0.00069 0.00056 0.00037 0.00093 -0.00059 -0.00003 0.00093 0.00135 0.00112 0.00154 0.00106 0.00148 0.00015 -0.00019 0.00027 -0.00006 0.00067 0.00014 0.00010 -0.00042 -0.00024 0.00006 -0.00066 -0.00037 -0.00072 -0.00031 -0.00038 0.00002 -0.00018 -0.00059 0.00035 -0.00006 0.00094 0.00084 0.00087 0.00065 0.00055 0.00058 3.42291 3.44769 2.63361 1.89174 2.88822 2.69946 2.67218 2.88096 2.09208 2.09653 2.67544 2.65733 2.06805 2.57589 2.07969 2.65962 2.65841 2.06427 2.85382 2.08368 2.09246 2.09171 2.08559 1.92006 2.09800 2.10403 2.08055 1.99656 1.88633 1.91715 1.89974 1.90088 1.85811 2.13826 2.06418 2.08038 2.09349 2.09255 2.09709 2.17285 2.02486 2.08479 2.08228 2.07470 2.12621 2.08151 2.07449 2.12718 2.05840 2.10386 2.12091 2.18642 2.06664 2.03003 1.93179 1.94168 1.95007 1.86038 1.88658 1.89006 -0.29555 2.87533 0.89148 3.01050 -1.25216 -2.28805 -0.16903 1.85149 -0.02774 3.08431 -3.13190 -0.01985 -3.08735 0.04297 0.01668 -3.13618 -2.26724 0.91452 1.90433 -1.19710 -0.11481 3.06696 -0.01921 3.12314 -3.13252 0.00983 3.13714 -0.00317 0.00685 -3.13347 -3.09651 0.03008 0.00362 3.13022 -3.13727 -0.00130 0.00357 3.13954 3.13584 -0.00007 -0.00702 3.14025 2.06533 -2.15287 -0.03812 -1.06154 1.00344 3.11819 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000180 0.000050 0.005365 0.001530 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.477768e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 3 4 4 4 5 5 5 6 7 7 8 8 9 10 11 12 12 13 13 13 9 10 6 23 5 6 7 8 14 15 9 10 16 12 17 11 11 18 13 19 20 21 22 1.8114 1.8245 1.3935 1.0011 1.5282 1.4285 1.414 1.5245 1.1071 1.1094 1.4156 1.4062 1.0943 1.3631 1.1004 1.4075 1.4067 1.0923 1.5101 1.1025 1.1073 1.1068 1.1036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 6 5 5 6 4 4 4 8 8 14 3 3 4 4 4 10 5 5 12 1 1 6 2 2 7 9 9 10 8 8 13 12 12 12 20 20 21 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 23 6 7 7 8 14 15 14 15 15 4 9 9 10 16 16 12 17 17 6 11 11 7 11 11 10 18 18 13 19 19 20 21 22 21 22 22 109.9781 120.19 120.5763 119.2004 114.3734 108.0979 109.8442 108.8465 108.9227 106.4544 122.5037 118.273 119.2026 119.9354 119.9059 120.1553 124.4786 116.0085 119.4744 119.3033 118.8597 121.8369 119.2411 118.8497 121.9091 117.9055 120.5588 121.5347 125.2673 118.4269 116.3004 110.6939 111.2539 111.7401 106.5894 108.0792 108.2837 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 23 23 6 6 6 7 7 7 5 5 7 7 5 5 6 6 4 4 14 14 15 15 3 3 4 4 4 4 16 16 5 5 17 17 1 1 6 6 2 2 7 7 8 8 8 19 19 3 3 4 4 4 4 4 4 4 4 4 4 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 12 12 12 12 12 6 6 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 11 13 13 13 13 13 4 9 8 14 15 8 14 15 3 9 3 9 10 16 10 16 12 17 12 17 12 17 1 11 1 11 2 11 2 11 13 19 13 19 10 18 10 18 9 18 9 18 20 21 22 20 21 -17.0618 164.6085 51.1708 172.5812 -71.6494 -130.9468 -9.5364 106.233 -1.5728 176.742 -179.4842 -1.1694 -176.9135 2.4088 0.9897 -179.6881 -129.9568 52.3208 109.0457 -68.6767 -6.6387 175.6389 -1.1092 178.9533 -179.4954 0.5671 179.7069 -0.1895 0.3864 -179.51 -177.403 1.7204 0.2457 179.3691 -179.711 -0.0566 0.2268 179.8812 179.6807 0.0298 -0.4225 179.9266 118.281 -123.3985 -2.2342 -60.8591 57.4614 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.0123999999999 AuxInfo=1/0/N:13,12,8,5,7,11,4,10,9,6,2,1,3/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:23ClClOC3CC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;s3s4;s4;s5;s1s6;s2s7;s9s10;s8;s12;s5;s5;s7;s8;s11;s12;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.379538 0.000000 2.825027 5.853118 0.000000 4.017298 3.998867 2.461196 0.000000 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4.350509 6.226091 0.000000 6.577059 8.050068 3.603073 3.993861 2.766086 4.262584 5.262159 2.122339 5.661380 6.429326 6.625462 1.102537 2.229692 3.414317 2.403680 5.514069 3.101138 7.673167 0.000000 8.204271 9.712818 5.332249 5.796349 4.580134 6.058653 6.977516 3.260595 7.409911 8.158679 8.375720 2.165247 1.107259 4.939147 4.686471 7.123043 3.537948 9.403890 2.600864 0.000000 7.046414 9.542518 4.320450 5.514561 4.628485 5.349165 6.849700 3.293570 6.593850 7.834632 7.753190 2.171935 1.106801 5.331816 4.686796 7.260899 3.586452 8.703869 2.589119 1.775057 0.000000 7.109123 8.828904 4.514136 5.091005 4.230914 5.179510 6.242096 2.707663 6.395768 7.262042 7.357337 2.175540 1.103581 4.703476 4.682449 6.531235 2.485412 8.320157 3.138341 1.789507 1.791449 0.000000 3.958506 6.473417 1.001065 2.536790 2.472254 1.974170 3.931695 2.107628 3.238902 4.671707 4.429311 2.391524 3.352143 3.553448 2.634458 4.664291 2.612194 5.380728 2.689681 4.340200 3.430011 3.615214 0.000000 0.7758180 0.3429314 0.2444641 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= 158 158 159 159 159 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 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= 5671 NPrTT= 27796 LenC2= 5033 LenP2D= 16531. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 4.94D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 158 158 158 158 158 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1381.32542658640 -1381.39683827143 -0.071411685025 -1381.56894243004 -0.172104158614 -1381.56926144278 -0.000319012742 -1381.58641182927 -0.017150386483 -1381.58692534544 -0.000513516175 -1381.58696578325 -0.000040437811 -1381.58697918581 -0.000013402560 -1381.58698060805 -0.000001422241 -1381.58698044833 0.000000159724 -1381.58698080506 -0.000000356732 -1381.58698099973 -0.000000194669 -1381.58698101183 -0.000000012097 -1381.58698101266 -0.000000000829 -1381.58698101271 -0.000000000056 -1381.58698101273 -0.000000000020 -1381.58698101273 0.000000000000 -1381.58698101 17 1.377469224891e+03 -5.120495408205e+03 1.431744176001e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 402653184 MDV= 306479338 LenX= 306479338 LenY= 306451341 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.63976993e+00 -4.68118189e-01 2.99793125e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 17 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.012540790 0.043670962 -0.016603021 0.033878108 -0.034426105 0.002446572 -0.026830273 0.014232664 0.002826615 0.004032955 -0.002442069 0.002494004 -0.000345223 -0.006637846 0.014953896 0.009072902 -0.004654711 -0.001714298 0.000405113 -0.003605276 0.000692352 0.014149214 -0.001718151 0.006191814 -0.008210090 -0.033012098 0.012233072 -0.017984609 0.017612849 -0.001235609 0.004858961 -0.000087971 -0.000977410 -0.017203840 0.007397905 -0.007063476 -0.008915164 0.000664159 -0.008076286 0.004838842 0.003220172 -0.002547554 -0.003648305 0.000005064 -0.002911765 -0.000583472 -0.001449661 0.000969063 -0.002180452 -0.001227815 -0.005815441 0.000699926 0.000154027 -0.000262039 0.003010291 0.001002104 0.007428423 -0.005007334 -0.001042519 0.001348527 -0.002837789 0.004565702 0.000048345 0.003383781 -0.001951061 -0.002069799 0.002875668 -0.000270326 -0.002355987 0.043670962 0.011447231 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1381.60243761483 -1381.60248256796 -0.000044953127 -1381.60248138131 0.000001186650 -1381.60249689335 -0.000015512041 -1381.60249677631 0.000000117037 -1381.60249695498 -0.000000178666 -1381.60249723691 -0.000000281930 -1381.60249724284 -0.000000005930 -1381.60249724313 -0.000000000288 -1381.60249724318 -0.000000000050 -1381.60249724317 0.000000000010 -1381.60249724 11 1.376695195871e+03 -5.086095278717e+03 1.414971618403e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 402653184 MDV= 306479338 LenX= 306479338 LenY= 306451341 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.705027 -100.702946 -18.794516 -9.984607 -9.971853 -9.970899 -9.939463 -9.933938 -9.932149 -9.930849 -9.930285 -9.927231 -9.911085 -9.184019 -9.181783 -7.009870 -7.007932 -6.995926 -6.995746 -6.993818 -6.993063 -0.978792 -0.823401 -0.788503 -0.770098 -0.746388 -0.708211 -0.670003 -0.667153 -0.612982 -0.561672 -0.549774 -0.521654 -0.502854 -0.462052 -0.436417 -0.426978 -0.418265 -0.404475 -0.393308 -0.383344 -0.382223 -0.369213 -0.356313 -0.351615 -0.335063 -0.331877 -0.327820 -0.312893 -0.297045 -0.272555 -0.266915 -0.263785 -0.245063 -0.229776 -0.201595 -0.060963 -0.047267 -0.043063 -0.032704 0.003730 0.055010 0.071965 0.080485 0.101713 0.104809 0.108892 0.126007 0.131116 0.136981 0.146788 0.151943 0.156560 0.167993 0.179910 0.198513 0.225994 0.234893 0.239626 0.244115 0.247024 0.258352 0.268111 0.280718 0.298413 0.306004 0.315876 0.327636 0.343702 0.348313 0.350553 0.357876 0.361352 0.370931 0.383670 0.387685 0.397738 0.407123 0.411687 0.428003 0.443219 0.465181 0.489346 0.498173 0.505128 0.529344 0.532163 0.557740 0.564687 0.597640 0.629352 0.641093 0.642811 0.660308 0.681437 0.692148 0.698474 0.733267 0.764123 0.779734 0.792901 0.822953 0.841292 0.860658 0.884138 0.905342 0.929167 0.970379 0.986004 1.012476 1.018499 1.037445 1.040866 1.070718 1.106125 1.113339 1.142850 1.174989 1.215332 1.260947 1.264022 1.316213 1.357798 1.379352 1.733105 5.871009 5.882016 5.900494 5.907768 5.914140 5.920175 8.777572 8.857148 22.257071 22.425707 22.505673 22.556722 22.587517 22.634711 22.645906 22.673879 22.688771 22.766505 41.534863 217.672609 217.767791 137.016897 137.016908 29.116106 15.955243 15.955250 15.956352 15.955289 15.956543 15.956472 15.954071 15.955870 15.954006 15.956764 21.398131 21.398353 20.479026 20.478809 20.497713 20.497552 20.497757 20.498391 2.550029 1.866316 2.579804 1.862284 1.949875 1.876728 1.849687 1.946656 1.527957 1.629421 1.932453 1.229898 1.480638 1.386814 1.829871 1.063019 1.329647 1.649941 1.270007 1.145779 1.122051 1.629034 1.775557 1.298292 1.482107 1.614105 1.279304 2.007883 2.009776 2.399308 2.022669 2.441444 1.346327 1.579245 1.932166 1.438939 1.583127 1.749573 2.593520 2.713001 1.645981 1.008280 1.828923 1.195511 1.348312 1.235156 1.219436 1.171300 1.156779 1.357451 1.548552 1.322476 1.139131 1.414995 1.646889 1.458243 1.219741 1.437432 1.396068 1.249116 1.340450 1.315132 1.325232 1.314510 1.722651 1.591600 1.514498 1.459243 1.952726 1.516977 1.869653 2.313935 1.995674 1.804233 1.871145 2.132522 2.102796 2.119670 1.704279 2.094848 2.161578 1.873296 2.475208 2.392193 2.440819 2.020474 2.712020 2.640295 2.536460 2.393930 2.637624 3.138378 2.683910 3.134765 3.027152 3.101808 2.475198 2.715795 2.878116 2.542474 2.690075 3.033347 2.656131 2.764840 3.079118 2.979812 2.965185 2.997803 3.123005 2.800773 2.714661 2.579539 2.743081 2.896412 3.110183 3.036957 3.501741 2.992848 2.649248 2.860964 2.843057 2.880379 2.923142 5.176858 16.519288 16.517198 16.539562 16.556932 16.571273 16.520854 34.837408 34.893354 57.408418 57.400496 57.406716 57.413335 57.399484 57.398344 57.391532 57.396669 57.386978 57.384273 105.843902 561.881171 561.985333 1.376695195871D+03 PT900.100S Sat Jan 6 15:47:05 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl O C C C C C C C C C C H H H H H H H H H H 0.034602 -0.019185 -0.394055 0.470228 -0.663360 0.227481 -0.435710 -0.183048 -0.325276 -0.142075 -0.235744 -0.184155 -0.742470 0.237873 0.235304 0.262191 0.272559 0.275939 0.241533 0.230105 0.227841 0.231741 0.377682 0.00000 -9.97090 -9.93946 -9.93394 -9.93215 -9.93085 -9.93029 -9.92723 -9.91109 -9.18402 -9.18178 -7.00987 -7.00793 -6.99593 -6.99575 -6.99382 -6.99306 -0.97879 -0.82340 -0.78850 -0.77010 -0.74639 -0.70821 -0.67000 -0.66715 -0.61298 -0.56167 -0.54977 -0.52165 -0.50285 -0.46205 -0.43642 -0.42698 -0.41827 -0.40448 -0.39331 -0.38334 -0.38222 -0.36921 -0.35631 -0.35162 -0.33506 -0.33188 -0.32782 -0.31289 -0.29704 -0.27255 -0.26692 -0.26379 -0.24506 -0.22978 -0.20160 -0.06096 -0.04727 -0.04306 -0.03270 0.00373 0.05501 0.07196 0.08048 0.10171 0.10481 0.10889 0.12601 0.13112 0.13698 0.14679 0.15194 0.15656 0.16799 0.17991 0.19851 0.22599 0.23489 0.23963 0.24412 0.24702 0.25835 0.26811 0.28072 0.29841 0.30600 0.31588 0.32764 0.34370 0.34831 0.35055 0.35788 0.36135 0.37093 0.38367 0.38768 0.39774 0.40712 0.41169 0.42800 0.44322 0.46518 0.48935 0.49817 0.50513 0.52934 0.53216 0.55774 0.56469 0.59764 0.62935 0.64109 0.64281 0.66031 0.68144 0.69215 0.69847 0.73327 0.76412 0.77973 0.79290 0.82295 0.84129 0.86066 0.88414 0.90534 0.92917 0.97038 0.98600 1.01248 1.01850 1.03745 1.04087 1.07072 1.10612 1.11334 1.14285 1.17499 1.21533 1.26095 1.26402 1.31621 1.35780 1.37935 1.73311 5.87101 5.88202 5.90049 5.90777 5.91414 5.92018 8.77757 8.85715 22.25707 22.42571 22.50567 22.55672 22.58752 22.63471 22.64591 22.67388 22.68877 22.76651 41.53486 217.67261 217.76779 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 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-0.29816 0.42376 0.26069 0.26839 -0.11416 0.13806 0.25100 -0.64047 -0.05172 0.20003 0.20658 0.06833 0.26222 -0.13575 0.32512 -0.18201 -0.33164 -0.40861 0.47007 -0.77288 -0.49335 1.36995 0.26468 0.16856 1.24842 -0.55081 0.33612 0.26083 3.08648 0.36779 0.43193 -0.52294 -0.41998 0.03194 -0.02630 -0.01355 -0.01447 0.00351 -0.01869 0.07737 0.04813 -0.12092 -0.05729 -0.07683 -0.17660 -0.00014 -0.00406 0.07174 0.02874 0.03102 -0.02943 0.00155 0.02351 -0.06427 -0.02364 -0.01065 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 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 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 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|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74384 1.22401 0.97472 1.01008 1.09179 0.92310 1.80277 1.78514 1.79943 0.22712 0.22872 0.22799 0.92599 0.69886 0.87666 0.93736 0.62746 0.91361 0.74383 1.22402 0.97460 1.01034 1.08794 0.92920 1.79127 1.79387 1.80240 0.22820 0.22807 0.22783 0.77722 0.80950 0.91353 0.74579 0.79853 0.97573 1.13229 0.85943 0.94783 0.89844 1.00701 1.15250 1.29922 0.20204 0.38514 0.50939 1.17435 0.81403 0.74974 0.37597 0.89676 0.88403 0.81370 -0.07968 -0.21411 0.16790 1.17423 0.81416 0.72086 0.70018 0.86178 0.93587 0.89310 0.10181 0.27146 0.14384 1.17438 0.81387 0.76595 0.32754 0.85134 0.85341 0.84377 -0.08213 0.05904 0.15762 1.17435 0.81403 0.74895 0.54747 0.89547 0.92448 0.80746 0.04985 0.22266 0.23435 1.17446 0.81403 0.75147 0.50491 0.88182 0.80141 0.89838 0.04428 0.19721 0.15370 1.17442 0.81393 0.73811 0.71297 0.93185 0.78446 0.84066 0.02940 0.02061 0.22341 1.17446 0.81401 0.74529 0.64460 0.83812 0.84726 0.85973 -0.03063 -0.01184 0.21210 1.17435 0.81405 0.75089 0.52625 0.94274 0.87764 0.80642 0.15537 0.00492 0.19118 1.17449 0.81411 0.75770 0.49813 0.87363 0.79353 0.90015 0.04578 0.19954 0.10543 1.17421 0.81438 0.72598 0.71441 0.89970 0.92677 0.90057 0.17978 0.21762 0.17960 0.50921 0.25822 0.50769 0.25328 0.51180 0.22783 0.51273 0.21875 0.50711 0.21147 0.51419 0.24869 0.50540 0.26169 0.50627 0.26061 0.50933 0.26089 0.46803 0.16522 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl O C C C C C C C C C C H H H H H H H H H H -0.018669 -0.061874 -0.393293 0.417317 -0.617298 0.235208 -0.419080 -0.221670 -0.269823 -0.093100 -0.243816 -0.162484 -0.733006 0.232571 0.239030 0.260378 0.268515 0.281418 0.237125 0.232910 0.233119 0.229776 0.366745 0.00000 -1.84789511e+00 -6.84019810e-01 2.47313558e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6969 -1.7386 0.6286 5.0476 -81.9847 -97.8490 -90.5038 1.7979 -0.7358 0.9416 8.1278 -7.7365 -0.3913 1.7979 -0.7358 0.9416 -153.0612 -13.9922 16.7250 -43.2607 26.8846 -6.2457 -41.7102 -1.8690 11.1489 0.6195 -3572.5882 -1426.3875 -346.8091 161.6947 -78.0404 158.3077 209.6091 -76.2067 229.0384 -907.3626 -690.0502 -292.7020 82.6996 -23.5482 54.5704 0 -1381.6024972 9.6E-9 8.273E-5 6.0428237,-5.7519081,-0.2909156,1.3366958,-0.547039,0.7000593 C01 [X(C10H10Cl2O1)] -1.8478951 -0.6840198 0.2473136 @ -0.000005440 0.000033852 0.000011381 0.000043604 -0.000016037 -0.000020750 -0.000112175 0.000067053 -0.000070750 0.000108254 0.000008312 -0.000100211 -0.000063904 -0.000133761 0.000068536 -0.000001591 -0.000131443 0.000062761 -0.000033055 0.000117991 0.000025100 0.000083312 0.000054532 0.000182511 0.000253418 0.000092031 -0.000056214 0.000176478 -0.000143759 0.000062336 -0.000312353 0.000022046 0.000010241 -0.000118653 -0.000023828 -0.000125147 -0.000058695 -0.000007736 -0.000059060 0.000030012 0.000039465 -0.000047018 -0.000019068 0.000014181 0.000004795 -0.000026450 -0.000043569 0.000002755 -0.000043202 -0.000039902 -0.000107615 0.000066219 0.000028322 -0.000010925 0.000031826 -0.000004290 0.000090183 -0.000006218 -0.000002954 0.000041571 -0.000004919 0.000056314 0.000015263 0.000043957 -0.000029888 -0.000023605 -0.000031358 0.000043068 0.000043862 207.0123999999999 AuxInfo=1/0/N:13,12,8,5,7,11,4,10,9,6,2,1,3/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:23ClClOC3CC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;s3s4;s4;s5;s1s6;s2s7;s9s10;s8;s12;s5;s5;s7;s8;s11;s12;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000228515 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H10Cl2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 207.0123999999999 0 1 AuxInfo=1/0/N:13,12,8,5,7,11,4,10,9,6,2,1,3/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:23ClClOC3CC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;s3s4;s4;s5;s1s6;s2s7;s9s10;s8;s12;s5;s5;s7;s8;s11;s12;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29122.inp" -scrdir="/scratch/" chk=000228515-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 000228515 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000333 0.000100 0.018408 0.005826 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.729696e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 912.8259504928 166 376 166 56 56 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.0123999999999 AuxInfo=1/0/N:13,12,8,5,7,11,4,10,9,6,2,1,3/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:23ClClOC3CC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;s3s4;s4;s5;s1s6;s2s7;s9s10;s8;s12;s5;s5;s7;s8;s11;s12;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.556694 0.000000 2.983250 6.029633 0.000000 4.121173 4.117742 2.474257 0.000000 5.350310 5.344096 2.949585 1.528167 0.000000 2.791988 4.637360 1.393544 1.428494 2.563473 0.000000 4.620543 2.795099 3.745210 1.414015 2.555995 2.451719 0.000000 5.661538 6.468612 2.944702 2.565613 1.524531 3.093900 3.728418 0.000000 1.811421 4.093139 2.411366 2.453105 3.856051 1.415592 2.809124 4.454370 0.000000 4.080545 1.824514 4.205241 2.441543 3.845458 2.812854 1.406151 4.902398 2.411016 0.000000 2.779101 2.790051 3.716502 2.855487 4.382646 2.467166 2.459081 5.226412 1.407479 1.406688 0.000000 6.325757 7.747102 3.385156 3.711492 2.556338 3.985314 4.972711 1.363059 5.377950 6.126995 6.325373 0.000000 7.141525 8.968071 4.324605 5.009438 3.974074 5.110394 6.255990 2.552539 6.422668 7.345308 7.446065 1.510136 0.000000 6.230055 5.212233 4.022914 2.147607 1.107145 3.452460 2.603438 2.154170 4.599985 4.006507 4.846580 3.189267 4.518097 0.000000 5.595553 5.891054 3.095286 2.171887 1.109405 2.946684 3.188565 2.156835 4.233403 4.397631 4.845739 2.659937 4.169909 1.775492 0.000000 5.714752 2.919453 4.643668 2.177121 2.761867 3.446368 1.094292 3.995900 3.903345 2.172715 3.444944 5.244772 6.539601 2.347926 3.389897 0.000000 5.716675 6.378965 3.322053 2.861854 2.237471 3.333771 3.829265 1.100382 4.530505 4.893678 5.213745 2.131845 2.790017 2.629465 3.122643 4.093852 0.000000 2.909718 2.935129 4.587181 3.947745 5.474759 3.454683 3.452398 6.289256 2.176531 2.186098 1.092268 7.371833 8.446813 5.918815 5.912836 4.350509 6.226091 0.000000 6.577059 8.050068 3.603073 3.993862 2.766086 4.262584 5.262158 2.122338 5.661380 6.429326 6.625461 1.102538 2.229692 3.414317 2.403680 5.514070 3.101138 7.673167 0.000000 8.204271 9.712819 5.332249 5.796350 4.580134 6.058654 6.977516 3.260595 7.409911 8.158680 8.375720 2.165248 1.107259 4.939147 4.686470 7.123044 3.537949 9.403890 2.600864 0.000000 7.046414 9.542519 4.320450 5.514561 4.628485 5.349166 6.849700 3.293570 6.593851 7.834632 7.753190 2.171935 1.106801 5.331816 4.686795 7.260899 3.586452 8.703868 2.589119 1.775057 0.000000 7.109123 8.828904 4.514136 5.091005 4.230913 5.179510 6.242095 2.707663 6.395767 7.262042 7.357336 2.175540 1.103581 4.703476 4.682449 6.531235 2.485412 8.320157 3.138341 1.789507 1.791450 0.000000 3.958506 6.473417 1.001065 2.536789 2.472255 1.974170 3.931694 2.107628 3.238902 4.671706 4.429310 2.391524 3.352144 3.553448 2.634458 4.664291 2.612195 5.380727 2.689681 4.340200 3.430012 3.615214 0.000000 C10H10Cl2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.0123999999999 AuxInfo=1/0/N:13,12,8,5,7,11,4,10,9,6,2,1,3/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:23ClClOC3CC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;s3s4;s4;s5;s1s6;s2s7;s9s10;s8;s12;s5;s5;s7;s8;s11;s12;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.7758180 0.3429314 0.2444641 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= 5671 NPrTT= 27796 LenC2= 5033 LenP2D= 16531. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 4.94D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 158 158 158 158 158 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1381.37039081668 -1381.42673018983 -0.056339373157 -1381.58236731069 -0.155637120858 -1381.58176228470 0.000605025994 -1381.60176664995 -0.020004365251 -1381.60245024532 -0.000683595373 -1381.60249066869 -0.000040423369 -1381.60251747163 -0.000026802943 -1381.60253658941 -0.000019117778 -1381.60253596125 0.000000628166 -1381.60253684422 -0.000000882974 -1381.60253699032 -0.000000146099 -1381.60253699840 -0.000000008079 -1381.60253699962 -0.000000001221 -1381.60253699971 -0.000000000090 -1381.60253699970 0.000000000007 -1381.60253700 16 1.376695301915e+03 -5.086095601172e+03 1.414971811764e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502767. IVT= 103528 IEndB= 103528 NGot= 402653184 MDV= 306479066 LenX= 306479066 LenY= 306451069 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98406224. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.56D-15 1.39D-09 XBig12= 3.33D+02 9.75D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.56D-15 1.39D-09 XBig12= 7.03D+01 1.94D+00. 69 vectors produced by pass 2 Test12= 8.56D-15 1.39D-09 XBig12= 4.49D-01 9.82D-02. 69 vectors produced by pass 3 Test12= 8.56D-15 1.39D-09 XBig12= 6.02D-04 3.47D-03. 50 vectors produced by pass 4 Test12= 8.56D-15 1.39D-09 XBig12= 8.70D-08 2.90D-05. 8 vectors produced by pass 5 Test12= 8.56D-15 1.39D-09 XBig12= 6.96D-12 2.50D-07. 2 vectors produced by pass 6 Test12= 8.56D-15 1.39D-09 XBig12= 1.46D-15 4.57D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 336 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.976 11.151 143.251 -9.000 1.925 69.224 320.087 37.716 281.761 -31.945 0.848 109.996 (Enter /mnt/data/applications/G09/g09/l716.exe) PT864S Sat Jan 6 15:50:53 2018 -100.70502 -100.70293 -18.79451 -9.98460 -9.97185 -9.97090 -9.93946 -9.93394 -9.93215 -9.93085 -9.93029 -9.92723 -9.91108 -9.18401 -9.18177 -7.00986 -7.00792 -6.99592 -6.99574 -6.99381 -6.99305 -0.97879 -0.82340 -0.78850 -0.77010 -0.74639 -0.70821 -0.67000 -0.66715 -0.61298 -0.56167 -0.54977 -0.52165 -0.50285 -0.46205 -0.43641 -0.42698 -0.41826 -0.40447 -0.39331 -0.38334 -0.38222 -0.36921 -0.35631 -0.35161 -0.33506 -0.33188 -0.32782 -0.31289 -0.29704 -0.27256 -0.26691 -0.26379 -0.24507 -0.22978 -0.20159 -0.06096 -0.04726 -0.04306 -0.03270 0.00373 0.05501 0.07197 0.08048 0.10171 0.10480 0.10890 0.12600 0.13110 0.13699 0.14678 0.15194 0.15656 0.16799 0.17991 0.19851 0.22600 0.23490 0.23964 0.24413 0.24703 0.25834 0.26810 0.28072 0.29840 0.30601 0.31588 0.32764 0.34374 0.34832 0.35055 0.35789 0.36136 0.37095 0.38367 0.38769 0.39776 0.40713 0.41170 0.42802 0.44324 0.46518 0.48939 0.49816 0.50513 0.52935 0.53217 0.55774 0.56468 0.59766 0.62935 0.64109 0.64281 0.66031 0.68144 0.69212 0.69845 0.73328 0.76414 0.77971 0.79290 0.82296 0.84129 0.86063 0.88415 0.90534 0.92918 0.97038 0.98601 1.01250 1.01850 1.03745 1.04086 1.07074 1.10615 1.11336 1.14287 1.17506 1.21533 1.26094 1.26405 1.31622 1.35781 1.37934 1.73312 5.87104 5.88202 5.90050 5.90774 5.91413 5.92012 8.77758 8.85716 22.25707 22.42570 22.50568 22.55672 22.58752 22.63471 22.64591 22.67388 22.68877 22.76651 41.53487 217.67262 217.76780 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl O C C C C C C C C C C H H H H H H H H H H -0.018646 -0.061868 -0.393274 0.417312 -0.617332 0.235169 -0.419110 -0.221625 -0.269789 -0.093088 -0.243891 -0.162451 -0.732957 0.232594 0.239053 0.260381 0.268478 0.281442 0.237116 0.232886 0.233104 0.229758 0.366738 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 O C C C C C C C C C C -0.018646 -0.061868 -0.026536 0.417312 -0.145685 0.235169 -0.158728 0.046852 -0.269789 -0.093088 0.037551 0.074665 -0.037209 0.00000 1.70058929e+00 -1.02520211e+00 -2.67285156e-02 1.89975546e+02 1.11507922e+01 1.43251270e+02 -8.99955211e+00 1.92530807e+00 6.92241423e+01 -5.7994 -4.4808 0.0016 0.0023 0.0026 4.4207 41.1280 64.0251 92.7799 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 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