Gaussian 09 GINC-KIMIK2064 CBGUSER 000271759 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 184.10459999999995 0 1 AuxInfo=1/0/N:13,12,8,10,6,14,5,7,9,11,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,13.1/rA:24OOO1O1C3C3C3C3C3C3C3CCC3HHHHHHHHHH/rB:;;;;s5;s6;s5;s2s7;s8s9;s1s3s5;s1;s12;s4s7;s6;s8;s10;s12;s12;s13;s13;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25788.inp" -scrdir="/scratch/" chk=000271759.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 000271759 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 0 0 0 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 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 R24 1 1 2 2 3 4 5 5 5 6 6 7 7 8 8 9 10 12 12 12 13 13 13 14 11 12 9 24 11 14 6 8 11 7 15 9 14 10 16 10 17 13 18 19 20 21 22 23 1.3783 1.4722 1.3652 0.9936 1.2109 1.2113 1.4038 1.4085 1.4757 1.4005 1.1015 1.4109 1.4865 1.3911 1.0964 1.4064 1.0859 1.5129 1.1038 1.1038 1.097 1.0986 1.0986 1.1022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A38 11 9 6 6 8 5 5 7 6 6 9 5 5 10 2 2 7 8 8 9 1 1 3 1 1 1 13 13 18 12 12 12 20 20 21 4 4 7 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 12 24 8 11 11 7 15 15 9 14 14 10 16 16 7 10 10 9 17 17 3 5 5 13 18 19 18 19 19 20 21 22 21 22 22 7 23 23 116.3822 112.7963 120.3422 118.4438 121.214 120.4438 120.3282 119.2281 118.012 120.6804 121.3077 120.3684 119.2258 120.4057 115.7596 121.92 122.3204 118.5131 120.5355 120.9514 121.1095 110.5759 128.3146 103.8136 107.5775 107.5775 113.732 113.7317 109.8737 111.1064 111.4779 111.4785 107.8837 107.8838 106.8059 122.2264 122.4783 115.2953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 11 11 11 24 24 8 8 11 11 6 6 11 11 6 6 8 8 5 5 15 15 6 6 14 14 6 6 9 9 5 5 16 16 2 2 7 7 1 1 1 18 18 18 19 19 19 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 12 12 12 9 9 6 6 6 6 8 8 8 8 11 11 11 11 7 7 7 7 9 9 9 9 14 14 14 14 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 3 5 13 18 19 7 10 7 15 7 15 10 16 10 16 1 3 1 3 9 14 9 14 2 10 2 10 4 23 4 23 9 17 9 17 8 17 8 17 20 21 22 20 21 22 20 21 22 0.0007 179.995 179.9974 -59.163 59.1583 179.9985 -0.0026 0.0004 179.9986 -180.0 -0.0018 0.0005 -179.9978 -179.9991 0.0026 179.9551 -0.051 -0.0453 179.9486 -0.0007 179.9989 -179.9989 0.0007 179.9989 0.0 -0.0007 -179.9996 -0.0158 179.9839 179.9838 -0.0165 -0.0011 -179.9996 179.9972 -0.0013 -179.9979 0.0006 0.0008 179.9993 -179.9972 -59.6255 59.6305 63.3993 -176.229 -56.973 -63.3939 56.9778 176.2338 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 144 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 24 24 24 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= 5460 NPrTT= 28290 LenC2= 4916 LenP2D= 16777. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 5.10D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00595 0.00737 0.00945 0.00946 0.01087 0.01379 0.01673 0.01730 0.01978 0.01979 0.02007 0.02031 0.02060 0.02080 0.02093 0.02128 0.02152 0.05403 0.05641 0.05707 0.05838 0.11061 0.13496 0.14390 0.16000 0.16000 0.16000 0.16000 0.16008 0.16032 0.16378 0.22018 0.22314 0.22344 0.23462 0.23669 0.24737 0.25000 0.25000 0.25026 0.26350 0.27904 0.30981 0.31559 0.33265 0.33274 0.33497 0.33546 0.33838 0.33893 0.34039 0.34124 0.34877 0.35293 0.37370 0.40986 0.41553 0.44279 0.44630 0.45107 0.47686 0.47916 0.49401 0.52229 0.78586 0.99421 RFO step: Lambda=-2.16026831D-06. 1 2 3 0.00254637 0.00000576 0.00000000 0.00000290 0.00000174 0.00000174 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 A38 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 2.64752 2.82398 2.64084 1.86962 2.37226 2.38392 2.66875 2.68785 2.81690 2.67410 2.07056 2.69607 2.81124 2.65509 2.06579 2.67851 2.07429 2.88282 2.08830 2.08830 2.08855 2.08537 2.08537 2.10301 2.01791 1.94497 2.08283 2.07068 2.12968 2.11530 2.09685 2.07104 2.07022 2.10116 2.11180 2.10195 2.07842 2.10282 2.04852 2.12979 2.10487 2.09119 2.09542 2.09658 2.14411 1.95203 2.18704 1.86503 1.89030 1.89032 1.96536 1.96536 1.88489 1.91406 1.93680 1.93682 1.89023 1.89022 1.89446 2.15405 2.11443 2.01471 -0.00067 -3.14100 3.14114 -1.02049 1.01958 3.14159 -0.00002 -0.00002 3.14159 3.14155 -0.00003 0.00004 -3.14157 -3.14153 0.00004 3.14063 0.00033 -0.00099 -3.14128 -0.00002 3.14156 3.14156 -0.00004 -3.14158 0.00003 0.00003 -3.14156 0.00046 3.14110 -3.14114 -0.00051 -0.00004 3.14156 3.14158 -0.00001 -3.14158 0.00001 0.00000 3.14159 -3.14158 -1.05396 1.05397 1.06821 -3.12735 -1.01942 -1.06817 1.01945 3.12738 -0.00060 0.00002 0.00001 0.00005 0.00000 0.00021 -0.00015 0.00003 -0.00030 0.00017 -0.00001 0.00006 -0.00017 0.00009 0.00001 0.00000 -0.00013 -0.00022 -0.00003 -0.00003 -0.00001 -0.00003 -0.00003 -0.00019 0.00029 0.00006 0.00007 0.00011 -0.00018 0.00001 -0.00001 -0.00001 -0.00014 0.00006 0.00008 0.00002 -0.00006 0.00004 -0.00013 -0.00004 0.00017 -0.00014 0.00005 0.00009 0.00018 -0.00008 -0.00010 -0.00012 -0.00001 -0.00002 0.00006 0.00006 0.00002 0.00002 0.00004 0.00004 -0.00003 -0.00003 -0.00004 0.00002 -0.00014 0.00013 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00003 -0.00004 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00006 0.00006 -0.00006 -0.00006 -0.00006 -0.00016 0.00021 0.00020 0.00013 0.00021 0.00034 -0.00009 0.00002 -0.00020 -0.00001 0.00000 -0.00005 -0.00047 -0.00011 -0.00001 -0.00014 -0.00002 0.00008 -0.00002 -0.00002 0.00003 -0.00010 -0.00010 -0.00019 0.00008 -0.00010 0.00003 0.00011 -0.00015 -0.00005 0.00009 -0.00004 -0.00003 0.00009 -0.00006 0.00001 0.00006 -0.00006 0.00003 -0.00012 0.00009 -0.00005 -0.00003 0.00008 -0.00038 0.00044 -0.00006 0.00024 -0.00010 -0.00010 0.00003 0.00003 -0.00011 -0.00014 0.00003 0.00004 -0.00002 -0.00002 0.00011 -0.00013 -0.00037 0.00051 -0.00006 0.00006 -0.00001 0.00011 -0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00007 -0.00005 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00003 0.00005 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00009 -0.00005 -0.00014 0.00004 0.00005 -0.00005 0.00014 -0.00125 0.00006 0.00009 0.00007 0.00012 0.00034 -0.00033 0.00008 -0.00087 0.00042 -0.00004 0.00019 -0.00053 0.00024 0.00002 0.00005 -0.00034 -0.00075 -0.00007 -0.00007 -0.00003 -0.00007 -0.00007 -0.00055 0.00109 0.00030 0.00024 0.00049 -0.00074 0.00006 -0.00001 -0.00005 -0.00055 0.00024 0.00031 0.00010 -0.00037 0.00027 -0.00056 -0.00018 0.00074 -0.00059 0.00018 0.00040 0.00089 -0.00040 -0.00049 -0.00087 -0.00056 -0.00062 0.00056 0.00057 0.00080 0.00006 0.00024 0.00025 -0.00018 -0.00018 -0.00021 0.00011 -0.00093 0.00082 0.00281 -0.00291 -0.00027 -0.00041 -0.00011 -0.00003 0.00002 0.00011 0.00006 0.00013 0.00007 -0.00013 -0.00003 -0.00014 -0.00004 0.00293 -0.00297 0.00295 -0.00295 -0.00003 0.00003 0.00003 0.00009 0.00000 -0.00005 -0.00006 -0.00011 -0.00412 0.00384 -0.00406 0.00390 0.00006 0.00007 -0.00005 -0.00003 -0.00002 -0.00003 0.00003 0.00002 0.00003 -0.00001 0.00006 0.00095 0.00092 0.00098 -0.00096 -0.00099 -0.00093 -0.00140 0.00027 0.00029 0.00020 0.00033 0.00068 -0.00042 0.00011 -0.00107 0.00041 -0.00003 0.00014 -0.00100 0.00013 0.00001 -0.00009 -0.00036 -0.00068 -0.00009 -0.00009 0.00001 -0.00017 -0.00017 -0.00074 0.00117 0.00020 0.00028 0.00060 -0.00088 0.00001 0.00008 -0.00009 -0.00059 0.00033 0.00025 0.00011 -0.00031 0.00021 -0.00053 -0.00031 0.00083 -0.00064 0.00016 0.00048 0.00051 0.00004 -0.00055 -0.00063 -0.00066 -0.00071 0.00059 0.00060 0.00068 -0.00008 0.00027 0.00029 -0.00020 -0.00020 -0.00010 -0.00003 -0.00131 0.00132 0.00276 -0.00285 -0.00028 -0.00031 -0.00024 -0.00003 0.00002 0.00011 0.00005 0.00013 0.00007 -0.00013 -0.00003 -0.00014 -0.00005 0.00288 -0.00289 0.00289 -0.00288 -0.00002 0.00003 0.00003 0.00009 0.00000 -0.00005 -0.00006 -0.00010 -0.00407 0.00380 -0.00402 0.00386 0.00006 0.00007 -0.00004 -0.00003 -0.00002 -0.00003 0.00003 0.00002 0.00003 -0.00011 0.00015 0.00090 0.00077 0.00102 -0.00091 -0.00104 -0.00079 2.64612 2.82425 2.64114 1.86983 2.37259 2.38461 2.66832 2.68796 2.81584 2.67451 2.07053 2.69622 2.81024 2.65522 2.06580 2.67842 2.07394 2.88214 2.08821 2.08821 2.08856 2.08520 2.08520 2.10226 2.01908 1.94516 2.08311 2.07128 2.12879 2.11531 2.09693 2.07095 2.06964 2.10149 2.11205 2.10206 2.07810 2.10302 2.04799 2.12949 2.10571 2.09055 2.09558 2.09706 2.14462 1.95207 2.18649 1.86440 1.88964 1.88961 1.96596 1.96596 1.88557 1.91398 1.93707 1.93711 1.89003 1.89002 1.89436 2.15402 2.11311 2.01603 0.00209 3.13933 3.14086 -1.02079 1.01934 3.14156 0.00000 0.00009 -3.14154 -3.14150 0.00004 -0.00008 3.14159 3.14152 0.00000 -3.13968 -0.00256 0.00191 3.13903 -0.00004 -3.14159 -3.14159 0.00005 -3.14158 -0.00002 -0.00003 3.14153 -0.00361 -3.13828 3.13803 0.00336 0.00002 -3.14156 3.14154 -0.00004 3.14159 -0.00002 0.00003 -3.14157 -3.14156 -1.05407 1.05411 1.06911 -3.12658 -1.01840 -1.06908 1.01841 3.12659 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000600 0.000100 0.008722 0.002549 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.676231e-06 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 R24 1 1 2 2 3 4 5 5 5 6 6 7 7 8 8 9 10 12 12 12 13 13 13 14 11 12 9 24 11 14 6 8 11 7 15 9 14 10 16 10 17 13 18 19 20 21 22 23 1.401 1.4944 1.3975 0.9894 1.2553 1.2615 1.4122 1.4223 1.4906 1.4151 1.0957 1.4267 1.4876 1.405 1.0932 1.4174 1.0977 1.5255 1.1051 1.1051 1.1052 1.1035 1.1035 1.1129 -DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002 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 A38 11 9 6 6 8 5 5 7 6 6 9 5 5 10 2 2 7 8 8 9 1 1 3 1 1 1 13 13 18 12 12 12 20 20 21 4 4 7 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 12 24 8 11 11 7 15 15 9 14 14 10 16 16 7 10 10 9 17 17 3 5 5 13 18 19 18 19 19 20 21 22 21 22 22 7 23 23 115.6175 111.4383 119.3374 118.6411 122.0215 121.1979 120.1405 118.6616 118.6151 120.3876 120.9973 120.433 119.0845 120.4825 117.3715 122.0282 120.6004 119.8162 120.0589 120.1249 122.8487 111.8429 125.3084 106.8583 108.3063 108.3075 112.607 112.6066 107.9962 109.6677 110.9703 110.9719 108.3021 108.3018 108.5447 123.4178 121.1477 115.4345 -DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 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 12 12 11 11 11 24 24 8 8 11 11 6 6 11 11 6 6 8 8 5 5 15 15 6 6 14 14 6 6 9 9 5 5 16 16 2 2 7 7 1 1 1 18 18 18 19 19 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 11 11 12 12 12 9 9 6 6 6 6 8 8 8 8 11 11 11 11 7 7 7 7 9 9 9 9 14 14 14 14 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 3 5 13 18 19 7 10 7 15 7 15 10 16 10 16 1 3 1 3 9 14 9 14 2 10 2 10 4 23 4 23 9 17 9 17 8 17 8 17 20 21 22 20 21 22 20 21 -0.0383 180.0339 179.9741 -58.4696 58.4177 179.9996 -0.001 -0.0009 -180.0004 -180.0022 -0.0016 0.0025 180.0012 180.0038 0.0025 -180.0552 0.0191 -0.0565 180.0178 -0.001 -180.0016 -180.0016 -0.0022 -179.9991 0.0015 0.0015 180.0021 0.0264 -180.0283 180.0258 -0.0289 -0.002 -180.0019 179.9993 -0.0006 180.0007 0.0006 0.0 -180.0001 -179.9995 -60.3876 60.3879 61.204 -179.1841 -58.4086 -61.2018 58.4101 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10459999999995 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102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|24 H 1S|2S 1.13234 0.85932 0.94616 0.89164 0.98516 1.19604 1.25997 0.15873 0.38630 0.47375 1.13224 0.85950 0.94541 0.88773 1.12551 1.04961 1.30248 0.35010 0.25233 0.51482 1.13244 0.85923 0.97157 0.84022 1.30453 1.08615 1.02259 0.42756 0.20650 0.37030 1.13247 0.85920 0.97698 0.84188 1.35955 1.09781 0.93633 0.44326 0.18586 0.33710 1.17426 0.81389 0.75087 0.45064 0.90564 0.91936 0.81994 -0.06483 -0.24310 0.24023 1.17439 0.81385 0.75405 0.60862 0.92096 0.98089 0.70546 0.12838 0.20444 0.18644 1.17427 0.81389 0.75156 0.43444 0.92916 0.90019 0.81590 -0.08774 -0.20290 0.24983 1.17441 0.81395 0.75810 0.55851 0.95685 0.93192 0.71827 0.10542 0.07794 0.20660 1.17445 0.81383 0.78053 0.31577 0.80975 0.94481 0.78532 0.03023 -0.05426 0.18891 1.17427 0.81411 0.74486 0.51864 0.91325 0.93307 0.81481 0.03233 0.17254 0.27408 1.17449 0.81382 0.80422 0.18039 0.88844 0.86227 0.75051 0.07134 0.10742 0.16423 1.17442 0.81420 0.75247 0.59196 0.68994 0.91533 0.98014 0.01822 0.08106 0.20484 1.17420 0.81434 0.72709 0.67496 0.91076 0.88516 0.93653 0.18413 0.15221 0.22578 1.17453 0.81390 0.79414 0.47284 0.97630 0.88501 0.66763 0.17539 0.09558 0.15403 0.50183 0.19177 0.50902 0.21192 0.51659 0.24745 0.51346 0.25685 0.51346 0.25685 0.51083 0.27376 0.51084 0.25913 0.51084 0.25914 0.51666 0.26921 0.47734 0.15193 -1.7504 -6.8105 -0.0002 7.0319 -72.4967 -81.0109 -81.4325 -12.2791 0.0086 -0.0028 5.8167 -2.6975 -3.1191 -12.2791 0.0086 -0.0028 -49.8389 -67.3475 0.1115 23.6383 -47.0706 0.0309 6.0687 7.9328 0.0395 0.0167 -3471.2590 -852.2775 -92.5427 -169.1403 -0.1597 -155.3527 -0.0258 -0.3091 -0.0152 -796.4237 -634.3846 -169.5379 -0.0026 -0.0590 0.6669 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10459999999995 AuxInfo=1/0/N:13,12,8,10,6,14,5,7,9,11,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,13.1/rA:24OOO1O1C3C3C3C3C3C3C3CCC3HHHHHHHHHH/rB:;;;;s5;s6;s5;s2s7;s8s9;s1s3s5;s1;s12;s4s7;s6;s8;s10;s12;s12;s13;s13;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.407421 0.000000 2.333815 6.495506 0.000000 6.542472 4.096659 5.157522 0.000000 2.395592 4.227058 2.441518 4.314407 0.000000 3.698737 3.702981 2.901097 2.903073 1.412240 0.000000 4.858595 2.412824 4.315757 2.423148 2.463171 1.415075 0.000000 2.767699 3.733819 3.714529 5.131631 1.422349 2.446596 2.842279 0.000000 5.034438 1.397474 5.132550 3.699948 2.830239 2.443706 1.426701 2.442028 0.000000 4.172691 2.462305 4.893024 4.891153 2.453905 2.826029 2.470492 1.405011 1.417408 0.000000 1.401007 5.716759 1.255347 5.227835 1.490641 2.496900 3.810753 2.548238 4.320471 3.831347 0.000000 1.494387 7.885054 2.743727 7.649978 3.772002 4.942917 6.211771 4.261597 6.502913 5.666446 2.450804 0.000000 2.425423 8.632112 4.236215 8.944153 4.809544 6.122669 7.266687 4.899181 7.306764 6.247811 3.725669 1.525523 0.000000 6.194063 2.835539 5.249094 1.261518 3.822492 2.518982 1.487645 4.329916 2.536661 3.836613 5.013646 7.461681 8.618856 0.000000 4.072729 4.575650 2.594966 2.584023 2.179201 1.095693 2.165714 3.443390 3.433079 3.921702 2.701099 5.082285 6.424699 2.712291 0.000000 2.398367 4.630744 4.015480 6.202428 2.174795 3.432214 3.935362 1.093170 3.437370 2.174245 2.761419 3.806525 4.137784 5.422973 4.341072 0.000000 4.813607 2.719647 5.855027 5.852052 3.448766 3.923698 3.464377 2.173458 2.185324 1.097670 4.718960 6.277087 6.629415 4.719832 5.019369 2.509374 0.000000 2.119389 8.225592 2.681851 7.663022 4.081987 5.107514 6.423152 4.736784 6.841296 6.117130 2.701729 1.105082 2.201027 7.582935 5.105590 4.400448 6.792107 0.000000 2.119404 8.224837 2.680691 7.661522 4.081417 5.106420 6.422075 4.736702 6.840586 6.116867 2.701369 1.105082 2.201022 7.581561 5.104196 4.400924 6.792101 1.788018 0.000000 3.396816 9.707460 4.872558 9.804493 5.790927 7.049166 8.254005 5.979592 8.368085 7.340476 4.583721 2.164171 1.105216 9.563840 7.243678 5.241409 7.734625 2.548355 2.548335 0.000000 2.681667 8.498259 4.662805 9.105594 4.909417 6.256466 7.305705 4.812019 7.220693 6.089698 4.008079 2.179440 1.103528 8.694851 6.658093 3.968605 6.371605 3.115290 2.549790 1.790328 0.000000 2.681694 8.499036 4.663508 9.106902 4.909936 6.257404 7.306699 4.812143 7.221412 6.090005 4.008362 2.179461 1.103530 8.696098 6.659206 3.968116 6.371651 2.549813 3.115302 1.790326 1.791694 0.000000 7.064539 2.419250 6.305946 2.069351 4.669018 3.484765 2.207622 4.913970 2.709124 4.122974 5.969907 8.397905 9.474306 1.112863 3.808533 5.991086 4.815434 8.558530 8.557319 10.458231 9.493559 9.494699 0.000000 6.682431 0.989361 7.079895 5.083328 4.700844 4.425974 3.258705 3.921299 1.985561 2.526435 6.178100 8.176548 8.765103 3.821831 5.382381 4.648829 2.357539 8.579220 8.578685 9.861439 8.561418 8.561997 3.376016 0.000000 1.4080702 0.3334003 0.2705034 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= 155 155 155 156 156 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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= 5460 NPrTT= 28290 LenC2= 4899 LenP2D= 16623. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 5.47D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 156 156 156 156 156 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -686.820766110092 -686.748553665925 0.072212444167 -687.006316090951 -0.257762425026 -686.991913586175 0.014402504776 -687.072458234540 -0.080544648365 -687.100042599863 -0.027584365323 -687.100726980032 -0.000684380169 -687.100888932658 -0.000161952627 -687.100902903041 -0.000013970382 -687.100902980942 -0.000000077901 -687.100902603621 0.000000377320 -687.100903216619 -0.000000612997 -687.100903229381 -0.000000012763 -687.100903244790 -0.000000015409 -687.100903246637 -0.000000001847 -687.100903246680 -0.000000000043 -687.100903246699 -0.000000000019 -687.100903246696 0.000000000003 -687.100903247 18 6.846896131517e+02 -3.285253150417e+03 1.074609138331e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 402653184 MDV= 319602227 LenX= 319602227 LenY= 319576186 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.88642909e-01 -2.67947229e+00 -8.57664808e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.002136253 -0.017850570 -0.000013830 0.024247681 -0.018487230 0.000001967 -0.002262311 0.069594838 0.000036241 0.002868097 0.075278109 -0.000022903 -0.000267676 0.007905325 -0.000003054 -0.003306413 0.010359788 -0.000000516 0.000717991 0.001666725 0.000000177 -0.010706901 -0.008418677 -0.000003098 -0.004128305 -0.000236386 0.000002160 0.000465038 0.001614346 -0.000000010 0.006686798 -0.050057175 -0.000016424 0.001400906 -0.001527182 -0.000001329 -0.008130211 -0.003894555 -0.000007871 -0.005512421 -0.063300959 0.000019472 0.000074834 -0.003781448 0.000002539 0.001887205 0.002089652 0.000000311 0.001256184 -0.007334128 0.000001192 -0.003649151 0.001998945 -0.001120486 -0.003649042 0.001996884 0.001122346 -0.005140510 0.002033830 -0.000000059 0.001206627 0.000049749 -0.004099611 0.001204091 0.000042430 0.004102320 0.006832838 -0.004203801 0.000001282 0.000040904 0.004461491 -0.000000816 0.075278109 0.016289723 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -687.111942840769 -687.111961413997 -0.000018573228 -687.111881027807 0.000080386190 -687.111980031929 -0.000099004121 -687.111984630747 -0.000004598819 -687.111995188080 -0.000010557333 -687.111995009656 0.000000178424 -687.111995319496 -0.000000309840 -687.111995341122 -0.000000021625 -687.111995354795 -0.000000013674 -687.111995355148 -0.000000000352 -687.111995355206 -0.000000000059 -687.111995355233 -0.000000000027 -687.111995355227 0.000000000006 -687.111995355 14 6.839189355866e+02 -3.259212795350e+03 1.062048834368e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 402653184 MDV= 319602227 LenX= 319602227 LenY= 319576186 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.827957 -18.808732 -18.761962 -18.761464 -10.032449 -10.006691 -9.984896 -9.960852 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0.736682 0.748744 0.770678 0.813424 0.827717 0.834405 0.850846 0.860124 0.868081 0.889182 0.937082 0.949819 0.960210 0.977154 1.001955 1.034271 1.059241 1.066786 1.074911 1.086733 1.090180 1.122870 1.178666 1.223545 1.251840 1.274031 1.328645 1.427104 1.652249 1.667638 1.701209 1.751555 22.236679 22.463376 22.488030 22.511869 22.554427 22.591203 22.613947 22.664419 22.691159 22.763296 41.482548 41.511292 41.526243 41.552865 29.116592 29.115781 29.117507 29.117066 15.956126 15.956273 15.955631 15.959772 15.954422 15.953314 15.954309 15.952820 15.953328 15.956590 2.485716 2.577535 2.665522 2.807056 1.578428 1.680676 1.663448 1.619196 1.617760 1.719358 1.660490 1.580395 1.649798 1.582214 1.555362 1.628723 1.129968 1.451035 1.367209 1.219705 2.133302 1.690113 1.410399 1.871059 1.727659 1.479051 1.722521 1.922107 1.208066 1.784941 1.555363 2.083424 2.061430 1.531353 2.461304 1.765743 2.292507 1.776491 1.897055 1.768333 1.502866 2.069295 2.202389 1.676527 1.167122 1.924429 1.129989 1.475406 1.374860 1.580715 1.564608 1.728659 1.104569 1.437696 1.644233 1.207934 1.389755 1.770649 1.821557 1.176402 1.420787 1.781011 1.135702 1.448379 1.640667 1.912865 1.300635 1.842065 1.330544 1.633141 1.640030 1.267765 1.656038 2.287496 1.394876 1.985051 2.077486 1.470502 1.433724 2.321337 2.130671 2.230178 2.704798 2.489729 2.309056 2.077627 1.497850 2.327475 1.555061 2.098186 2.539699 2.618869 3.161912 2.538254 2.323586 2.615478 2.589311 2.250664 2.686277 2.472543 2.672341 2.568880 2.399128 2.530833 2.938917 2.740014 2.807730 2.919747 2.798046 2.844320 2.918390 2.925020 2.953521 2.810316 2.959219 2.565433 2.468843 2.767808 2.638991 2.854474 2.859735 3.027747 2.806111 2.784006 2.708772 2.986357 2.812480 2.950927 5.026409 5.059415 5.073717 5.392808 57.411502 57.412141 57.404647 57.400400 57.400447 57.401393 57.384630 57.391603 57.397728 57.384377 105.846154 105.849113 105.844865 105.840288 6.839189355866D+02 PT535.400S 2018-03-15T12:16:49.000+01:00 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 24 O O O O C C C C C C C C C C H H H H H H H H H H -0.289425 -0.419718 -0.221071 -0.170438 0.233102 -0.477476 0.221402 -0.301961 0.210669 -0.391960 0.182878 -0.222591 -0.685161 -0.209357 0.306405 0.279055 0.235963 0.229687 0.229686 0.215407 0.230033 0.230018 0.214127 0.370728 0.00000 -10.00669 -9.98490 -9.96085 -9.94108 -9.93951 -9.93911 -9.93615 -9.93308 -9.90113 -1.00858 -1.00804 -0.95111 -0.93135 -0.80888 -0.72936 -0.71486 -0.69965 -0.61934 -0.60657 -0.57835 -0.54656 -0.52446 -0.50847 -0.47176 -0.45741 -0.43968 -0.42188 -0.41344 -0.39890 -0.39867 -0.38583 -0.38055 -0.36906 -0.36003 -0.35293 -0.34408 -0.34347 -0.32950 -0.32797 -0.30932 -0.30541 -0.26095 -0.25299 -0.23175 -0.23015 -0.20503 -0.10886 -0.08956 -0.03497 0.00432 0.01286 0.04872 0.07530 0.08433 0.10088 0.10177 0.12175 0.13098 0.14232 0.15198 0.15637 0.15830 0.16717 0.17567 0.18486 0.19082 0.19524 0.20860 0.23400 0.23580 0.25319 0.25552 0.26539 0.26548 0.27544 0.28427 0.28452 0.28855 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120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82796 -18.80873 -18.76196 -18.76146 -10.03245 -10.00669 -9.98490 -9.96085 -9.94108 -9.93951 -9.93911 -9.93615 -9.93308 -9.90113 -1.00858 -1.00804 -0.95111 -0.93135 -0.80888 -0.72936 -0.71486 -0.69965 -0.61934 -0.60657 -0.57835 -0.54656 -0.52446 -0.50847 -0.47176 -0.45741 -0.43968 -0.42188 -0.41344 -0.39890 -0.39867 -0.38583 -0.38055 -0.36906 -0.36003 -0.35293 -0.34408 -0.34347 -0.32950 -0.32797 -0.30932 -0.30541 -0.26095 -0.25299 -0.23175 -0.23015 -0.20503 -0.10886 -0.08956 -0.03497 0.00432 0.01286 0.04872 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14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|24 H 1S|2S 1.13240 0.85928 0.94933 0.90381 0.97659 1.17926 1.25808 0.17192 0.39022 0.47352 1.13229 0.85945 0.94811 0.89605 1.10790 1.04693 1.30420 0.35815 0.24909 0.51970 1.13253 0.85915 0.97578 0.85991 1.30618 1.05017 1.01786 0.44494 0.21775 0.38174 1.13257 0.85912 0.98025 0.86574 1.35807 1.06333 0.93166 0.45852 0.20819 0.34833 1.17430 0.81391 0.75047 0.46709 0.89757 0.91418 0.81276 -0.07842 -0.23547 0.24147 1.17441 0.81386 0.75547 0.61359 0.91228 0.98297 0.70110 0.12025 0.20234 0.18569 1.17431 0.81393 0.75121 0.44366 0.92305 0.89247 0.81213 -0.09764 -0.20833 0.25110 1.17443 0.81397 0.75848 0.56572 0.94987 0.92796 0.71645 0.10973 0.08174 0.21019 1.17449 0.81386 0.77747 0.35100 0.79685 0.93609 0.78041 0.03037 -0.04450 0.19447 1.17431 0.81414 0.74488 0.52965 0.90544 0.92693 0.80867 0.02377 0.16106 0.27513 1.17460 0.81385 0.80262 0.23464 0.87022 0.84728 0.73590 0.06670 0.09467 0.17500 1.17444 0.81422 0.75077 0.59886 0.68759 0.90575 0.97996 0.01931 0.08921 0.20015 1.17422 0.81436 0.72596 0.68285 0.89743 0.88803 0.93492 0.17077 0.15754 0.22839 1.17461 0.81394 0.79249 0.49702 0.96821 0.86758 0.65506 0.17770 0.08436 0.16970 0.50315 0.18487 0.51043 0.21221 0.51183 0.25976 0.51266 0.25561 0.51265 0.25559 0.50711 0.27772 0.50884 0.26232 0.50884 0.26233 0.51073 0.27520 0.48044 0.14996 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 24 O O O O C C C C C C C C C C H H H H H H H H H H -0.294402 -0.421867 -0.246032 -0.205787 0.242122 -0.461961 0.244121 -0.308545 0.189474 -0.363986 0.184512 -0.220251 -0.674469 -0.200662 0.311985 0.277355 0.228414 0.231722 0.231752 0.215170 0.228837 0.228826 0.214071 0.369601 0.00000 -8.53131993e-01 -2.76283716e+00 -5.68238259e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1684 -7.0224 -0.0001 7.3496 -71.4912 -81.9572 -81.9464 -13.3478 0.0061 -0.0013 6.9737 -3.4923 -3.4814 -13.3478 0.0061 -0.0013 -68.0894 -69.0677 0.0982 20.9241 -47.8012 0.0154 4.0275 8.2253 0.0388 0.0059 -3559.4839 -878.8184 -93.5858 -187.0042 -0.1157 -169.6808 -0.0114 -0.2692 0.0011 -827.8360 -659.9936 -174.3282 -0.0053 -0.0763 2.0726 0 -687.1119954 2.759E-9 1.904E-4 5.1848036,-2.596431,-2.5883726,-9.923785,0.0045195,-0.0009769 C01 [X(C10H10O4)] -0.853132 -2.7628372 -0.0000568 @ 0.000491151 0.000450652 0.000045102 -0.000016319 0.000053729 -0.000000071 0.000118448 0.000017660 0.000057269 0.000061721 0.000209377 -0.000036001 -0.000042629 0.000368368 0.000042632 -0.000298087 -0.000101309 0.000005198 0.000501016 0.000207090 -0.000033384 -0.000079854 0.000035869 0.000006100 -0.000302895 0.000056933 -0.000003201 0.000175190 -0.000360639 -0.000000735 -0.000353493 -0.000651822 -0.000151663 -0.000455081 -0.000032030 0.000001658 0.000283129 0.000136701 0.000000805 -0.000083644 -0.000542150 0.000103402 0.000001982 -0.000006498 0.000000279 -0.000031585 0.000033670 -0.000000313 -0.000026565 0.000123834 -0.000000660 0.000088837 -0.000058366 0.000019014 0.000093587 -0.000057298 -0.000018822 0.000001688 -0.000028969 -0.000000241 -0.000027633 -0.000004385 0.000039944 -0.000028286 -0.000005153 -0.000040438 -0.000101672 0.000205917 -0.000035881 0.000030994 -0.000051183 0.000000010 184.10459999999995 AuxInfo=1/0/N:13,12,8,10,6,14,5,7,9,11,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,13.1/rA:24OOO1O1C3C3C3C3C3C3C3CCC3HHHHHHHHHH/rB:;;;;s5;s6;s5;s2s7;s8s9;s1s3s5;s1;s12;s4s7;s6;s8;s10;s12;s12;s13;s13;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000271759 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H10O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.10459999999995 0 1 AuxInfo=1/0/N:13,12,8,10,6,14,5,7,9,11,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,13.1/rA:24OOO1O1C3C3C3C3C3C3C3CCC3HHHHHHHHHH/rB:;;;;s5;s6;s5;s2s7;s8s9;s1s3s5;s1;s12;s4s7;s6;s8;s10;s12;s12;s13;s13;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16750.inp" -scrdir="/scratch/" chk=000271759-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 000271759 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 0 0 0 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 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| 0.000652 0.000190 0.009220 0.003319 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.818498e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 826.1330235003 160 376 160 51 51 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 24 24 24 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 0 184.10459999999995 AuxInfo=1/0/N:13,12,8,10,6,14,5,7,9,11,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,13.1/rA:24OOO1O1C3C3C3C3C3C3C3CCC3HHHHHHHHHH/rB:;;;;s5;s6;s5;s2s7;s8s9;s1s3s5;s1;s12;s4s7;s6;s8;s10;s12;s12;s13;s13;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.407421 0.000000 2.333815 6.495506 0.000000 6.542472 4.096658 5.157523 0.000000 2.395592 4.227058 2.441518 4.314407 0.000000 3.698737 3.702981 2.901097 2.903073 1.412240 0.000000 4.858595 2.412823 4.315757 2.423149 2.463171 1.415075 0.000000 2.767700 3.733819 3.714529 5.131631 1.422349 2.446596 2.842278 0.000000 5.034439 1.397473 5.132550 3.699947 2.830239 2.443706 1.426700 2.442028 0.000000 4.172692 2.462305 4.893025 4.891153 2.453906 2.826029 2.470491 1.405012 1.417408 0.000000 1.401008 5.716759 1.255347 5.227835 1.490640 2.496900 3.810752 2.548238 4.320471 3.831347 0.000000 1.494386 7.885054 2.743727 7.649978 3.772002 4.942917 6.211771 4.261597 6.502913 5.666446 2.450804 0.000000 2.425423 8.632113 4.236215 8.944154 4.809545 6.122670 7.266688 4.899181 7.306765 6.247812 3.725670 1.525523 0.000000 6.194063 2.835539 5.249095 1.261517 3.822492 2.518982 1.487645 4.329917 2.536660 3.836613 5.013646 7.461682 8.618857 0.000000 4.072729 4.575650 2.594965 2.584024 2.179200 1.095693 2.165715 3.443390 3.433079 3.921702 2.701098 5.082284 6.424699 2.712292 0.000000 2.398367 4.630745 4.015480 6.202428 2.174795 3.432214 3.935362 1.093169 3.437370 2.174245 2.761419 3.806524 4.137785 5.422973 4.341071 0.000000 4.813607 2.719648 5.855027 5.852053 3.448766 3.923699 3.464378 2.173458 2.185325 1.097670 4.718960 6.277087 6.629415 4.719832 5.019370 2.509374 0.000000 2.119389 8.225591 2.681850 7.663022 4.081986 5.107513 6.423152 4.736784 6.841296 6.117130 2.701729 1.105083 2.201028 7.582935 5.105589 4.400448 6.792107 0.000000 2.119404 8.224837 2.680691 7.661522 4.081417 5.106420 6.422075 4.736702 6.840586 6.116868 2.701369 1.105082 2.201022 7.581561 5.104195 4.400924 6.792101 1.788019 0.000000 3.396816 9.707461 4.872558 9.804494 5.790927 7.049166 8.254005 5.979592 8.368086 7.340476 4.583722 2.164171 1.105215 9.563841 7.243678 5.241409 7.734625 2.548355 2.548335 0.000000 2.681667 8.498259 4.662804 9.105594 4.909417 6.256465 7.305705 4.812019 7.220693 6.089699 4.008079 2.179440 1.103528 8.694851 6.658092 3.968605 6.371605 3.115290 2.549790 1.790328 0.000000 2.681693 8.499036 4.663507 9.106903 4.909936 6.257404 7.306699 4.812143 7.221412 6.090006 4.008362 2.179461 1.103530 8.696098 6.659205 3.968116 6.371651 2.549813 3.115302 1.790326 1.791694 0.000000 7.064539 2.419250 6.305946 2.069350 4.669018 3.484765 2.207622 4.913970 2.709124 4.122974 5.969907 8.397905 9.474307 1.112863 3.808534 5.991086 4.815435 8.558530 8.557319 10.458231 9.493559 9.494699 0.000000 6.682431 0.989361 7.079894 5.083328 4.700844 4.425974 3.258704 3.921299 1.985560 2.526434 6.178100 8.176547 8.765103 3.821830 5.382381 4.648829 2.357539 8.579219 8.578684 9.861439 8.561417 8.561997 3.376016 0.000000 C10H10O4 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 0 184.10459999999995 AuxInfo=1/0/N:13,12,8,10,6,14,5,7,9,11,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,13.1/rA:24OOO1O1C3C3C3C3C3C3C3CCC3HHHHHHHHHH/rB:;;;;s5;s6;s5;s2s7;s8s9;s1s3s5;s1;s12;s4s7;s6;s8;s10;s12;s12;s13;s13;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.4080705 0.3334003 0.2705033 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= 5460 NPrTT= 28290 LenC2= 4899 LenP2D= 16623. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 5.47D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 156 156 156 156 156 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -686.829639537320 -686.680369211985 0.149270325335 -687.003128734958 -0.322759522973 -686.973215396306 0.029913338652 -687.073177197927 -0.099961801621 -687.110719651630 -0.037542453704 -687.111683094914 -0.000963443284 -687.111962509710 -0.000279414796 -687.111981740113 -0.000019230403 -687.111982881335 -0.000001141223 -687.111994896818 -0.000012015483 -687.111994822287 0.000000074531 -687.111995003259 -0.000000180972 -687.111995053374 -0.000000050115 -687.111995070308 -0.000000016934 -687.111995070801 -0.000000000493 -687.111995070842 -0.000000000041 -687.111995070861 -0.000000000020 -687.111995070843 0.000000000019 -687.111995071 19 6.839189407231e+02 -3.259212797601e+03 1.062048838307e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137782. IVT= 97582 IEndB= 97582 NGot= 939524096 MDV= 856472875 LenX= 856472875 LenY= 856446834 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047436. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 7.41D-15 1.33D-09 XBig12= 3.89D+02 1.38D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.41D-15 1.33D-09 XBig12= 1.73D+02 2.52D+00. 72 vectors produced by pass 2 Test12= 7.41D-15 1.33D-09 XBig12= 9.02D-01 9.18D-02. 72 vectors produced by pass 3 Test12= 7.41D-15 1.33D-09 XBig12= 4.61D-04 2.33D-03. 55 vectors produced by pass 4 Test12= 7.41D-15 1.33D-09 XBig12= 7.71D-08 3.19D-05. 14 vectors produced by pass 5 Test12= 7.41D-15 1.33D-09 XBig12= 8.48D-12 4.34D-07. 2 vectors produced by pass 6 Test12= 7.41D-15 1.33D-09 XBig12= 1.48D-15 4.06D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 359 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.907 -0.080 139.784 0.001 0.005 57.779 319.272 -0.415 326.331 -0.021 0.016 86.783 (Enter /mnt/data/applications/G09/g09/l716.exe) PT910.200S 2018-03-15T12:20:57.000+01:00 -18.82796 -18.80873 -18.76196 -18.76147 -10.03245 -10.00669 -9.98490 -9.96085 -9.94108 -9.93951 -9.93911 -9.93615 -9.93308 -9.90113 -1.00858 -1.00804 -0.95111 -0.93135 -0.80888 -0.72936 -0.71486 -0.69965 -0.61934 -0.60657 -0.57835 -0.54656 -0.52446 -0.50847 -0.47176 -0.45741 -0.43968 -0.42188 -0.41344 -0.39890 -0.39867 -0.38583 -0.38055 -0.36906 -0.36003 -0.35293 -0.34408 -0.34347 -0.32950 -0.32797 -0.30932 -0.30541 -0.26095 -0.25299 -0.23175 -0.23015 -0.20503 -0.10886 -0.08956 -0.03497 0.00432 0.01286 0.04872 0.07530 0.08433 0.10089 0.10177 0.12175 0.13098 0.14232 0.15198 0.15637 0.15830 0.16717 0.17567 0.18486 0.19082 0.19524 0.20860 0.23400 0.23580 0.25319 0.25553 0.26539 0.26548 0.27544 0.28427 0.28452 0.28856 0.29377 0.31074 0.31152 0.33547 0.33967 0.35385 0.35644 0.37646 0.38210 0.38698 0.38789 0.39918 0.40316 0.43446 0.43855 0.46346 0.47699 0.48150 0.48680 0.49363 0.51103 0.52792 0.56234 0.60669 0.61680 0.65122 0.66618 0.68008 0.70259 0.70880 0.71219 0.73668 0.74874 0.77068 0.81343 0.82772 0.83440 0.85085 0.86012 0.86808 0.88918 0.93708 0.94982 0.96021 0.97715 1.00195 1.03427 1.05924 1.06679 1.07491 1.08673 1.09018 1.12287 1.17867 1.22354 1.25184 1.27403 1.32864 1.42710 1.65225 1.66764 1.70121 1.75156 22.23668 22.46338 22.48803 22.51187 22.55443 22.59120 22.61395 22.66442 22.69116 22.76330 41.48255 41.51129 41.52624 41.55286 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 24 O O O O C C C C C C C C C C H H H H H H H H H H -0.294402 -0.421869 -0.246031 -0.205788 0.242135 -0.461966 0.244118 -0.308551 0.189486 -0.363989 0.184506 -0.220247 -0.674476 -0.200662 0.311984 0.277357 0.228414 0.231721 0.231751 0.215172 0.228838 0.228827 0.214073 0.369601 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O C C C C C C C C C C -0.294402 -0.052268 -0.246031 -0.205788 0.242135 -0.149982 0.244118 -0.031195 0.189486 -0.135575 0.184506 0.243225 -0.001639 0.013411 0.00000 8.39748177e-01 -2.76692700e+00 5.71687741e-05 1.86907434e+02 -7.99614608e-02 1.39783967e+02 7.29072122e-04 4.82578089e-03 5.77791653e+01 -28.9039 -0.0005 -0.0003 0.0005 3.2344 7.0779 13.6585 60.5560 80.6835 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 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|A|A|A|A|A|A|A|A|A|A|A|A -22.7165 60.2916 80.6829 85.9582 125.5855 149.9928 160.9534 192.2265 248.5017 249.1936 297.0699 322.4912 329.5738 362.1164 401.6092 456.0996 477.5805 517.2349 536.4984 593.7555 631.3157 701.2636 752.8027 772.4317 795.8268 796.3169 823.8870 828.3114 928.3803 966.3586 976.8425 1012.0699 1024.7883 1066.7969 1091.8958 1111.5422 1136.1892 1158.6740 1173.2675 1232.9489 1248.5547 1252.2380 1283.5891 1357.6210 1380.2849 1396.7853 1407.4931 1428.3091 1463.4203 1473.2692 1484.6237 1487.4420 1588.4596 1590.5315 1626.6638 1628.4212 2954.5202 2994.6205 3009.7471 3067.6082 3092.0699 3105.8054 3120.8945 3156.5712 3181.0192 3581.2322 2.6339 4.5190 4.9963 4.4650 4.0813 3.5325 7.2784 2.5229 5.3850 1.2787 5.7731 4.8800 7.4392 4.1431 1.1387 2.9607 6.6144 5.1068 3.8307 5.9658 7.4682 4.5978 4.2324 7.8183 1.1018 5.6041 3.8719 1.5288 4.4504 1.4870 1.3883 1.6632 2.3693 2.7678 2.4966 2.2273 1.4722 1.4957 1.6710 2.1999 1.1311 3.5331 1.5095 1.4030 1.5438 1.2696 5.2261 3.8566 1.0409 1.0587 1.7500 1.4061 7.0676 7.0070 10.3601 6.7428 1.0871 1.0355 1.0581 1.1065 1.0986 1.1028 1.0906 1.0920 1.0945 1.0662 0.0008 0.0097 0.0192 0.0194 0.0379 0.0468 0.1111 0.0549 0.1959 0.0468 0.3002 0.2990 0.4761 0.3201 0.1082 0.3629 0.8889 0.8050 0.6496 1.2392 1.7537 1.3322 1.4132 2.7484 0.4111 2.0938 1.5485 0.6180 2.2600 0.8182 0.7805 1.0037 1.4660 1.8559 1.7537 1.6214 1.1198 1.1831 1.3552 1.9704 1.0389 3.2642 1.4654 1.5235 1.7329 1.4594 6.0998 4.6355 1.3133 1.3539 2.2726 1.8330 10.5070 10.4440 16.1514 10.5348 5.5911 5.4714 5.6471 6.1346 6.1886 6.2674 6.2587 6.4109 6.5250 8.0567 0.2475 1.0039 0.8721 2.1264 0.0000 10.4588 0.8890 8.4095 6.0995 0.0102 3.1685 8.1319 14.4682 3.1772 146.8359 0.2585 4.9571 47.5184 5.7818 18.3411 8.7381 23.0673 13.6432 12.0814 1.8114 12.0138 14.1486 37.4112 7.6664 2.9228 0.5749 11.8823 65.3683 52.4936 443.0937 4.9947 5.7760 78.2105 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