Gaussian 09 GINC-KIMIK2026 CBGUSER 000275008 EM64L-G09RevD.01 26-Apr-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 192.12659999999994 0 1 AuxInfo=1/0/N:13,11,12,14,8,9,10,15,4,6,5,7,2,3,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:23OO1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s2s4;s1;s3s5s6;s4;s4;s6;s8;s9;s11s12;s10;s1s14;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11265.inp" -scrdir="/scratch/" chk=000275008.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000275008 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 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 0 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 R24 1 1 2 3 4 4 4 5 6 6 8 8 9 9 10 10 11 11 12 12 13 14 14 15 6 15 5 7 5 8 9 7 7 10 11 16 12 17 14 18 13 19 13 20 21 15 22 23 1.4098 1.3859 1.2079 1.2065 1.4821 1.4032 1.4064 1.5581 1.4644 1.3802 1.397 1.0951 1.3957 1.0929 1.4336 1.0779 1.399 1.0896 1.3996 1.0892 1.0903 1.3767 1.0739 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 2 2 4 1 1 7 3 3 5 4 4 11 4 4 12 6 6 14 8 8 13 9 9 13 11 11 12 10 10 15 1 1 14 1 4 4 4 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 14 14 14 15 15 15 15 8 9 9 4 7 7 7 10 10 5 6 6 11 16 16 12 17 17 14 18 18 13 19 19 13 20 20 12 21 21 15 22 22 14 23 23 105.5267 122.055 118.0423 119.8931 124.4332 119.2536 116.2958 115.8645 110.0062 134.1146 121.1568 125.538 113.3053 119.8296 120.3392 119.825 120.0132 119.4589 120.527 106.8143 127.1587 126.0201 120.1535 119.7947 120.0517 119.939 119.9874 120.0727 120.1638 119.9288 119.907 106.5818 125.587 127.831 111.0701 113.2547 135.6752 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D49 D50 D51 D52 15 15 6 6 8 8 9 9 5 5 9 9 5 5 8 8 2 2 4 4 1 1 10 10 1 1 7 7 4 4 16 16 4 4 17 17 6 6 18 18 8 8 19 19 9 9 20 20 10 10 22 22 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 6 6 15 15 5 5 5 5 8 8 8 8 9 9 9 9 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 15 15 15 15 7 10 14 23 2 7 2 7 11 16 11 16 12 17 12 17 3 6 3 6 3 5 3 5 14 18 14 18 13 19 13 19 13 20 13 20 15 22 15 22 12 21 12 21 11 21 11 21 1 23 1 23 -179.0719 -0.2695 0.3144 -179.6293 -155.1794 26.3498 23.6933 -154.7775 179.5367 0.4443 0.6844 -178.4081 -179.952 -0.2912 -1.0541 178.6068 118.7576 -61.2725 -62.688 117.2819 13.8449 -166.1235 -164.5876 15.444 0.129 -178.9519 178.628 -0.4529 0.0709 -179.8102 179.168 -0.7131 0.6652 -179.6817 -178.9919 0.6612 0.0644 -179.775 179.1588 -0.6807 -0.4619 179.7594 179.4189 -0.3598 0.0918 179.8706 -179.561 0.2178 -0.24 179.686 179.5946 -0.4793 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 138 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= 29742 LenC2= 5167 LenP2D= 17745. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 9.11D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00244 0.00469 0.01028 0.01621 0.01728 0.01821 0.01902 0.02033 0.02073 0.02088 0.02092 0.02102 0.02103 0.02111 0.02120 0.02122 0.02275 0.03094 0.03585 0.04105 0.14994 0.15538 0.15976 0.15999 0.16000 0.16001 0.16011 0.16022 0.20300 0.21763 0.22017 0.22129 0.22383 0.23640 0.24962 0.25085 0.26650 0.28625 0.30774 0.34102 0.34493 0.34704 0.34776 0.34868 0.34908 0.36234 0.36583 0.36769 0.37276 0.39083 0.40972 0.41486 0.42328 0.44620 0.44843 0.45541 0.45899 0.47360 0.47789 0.49207 0.52300 0.76001 1.01439 RFO step: Lambda=-4.00511251D-07. 1 2 3 0.00132055 0.00000155 0.00000000 0.00000147 0.00000135 0.00000135 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 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 D49 D50 D51 D52 2.68518 2.62970 2.39990 2.39814 2.81958 2.69098 2.69294 2.93356 2.76704 2.64795 2.66612 2.06409 2.65781 2.06949 2.71343 2.05358 2.67262 2.06959 2.67845 2.06980 2.07094 2.63015 2.05564 2.05415 1.85984 2.15429 2.04627 2.08205 2.12588 2.06687 2.09005 2.03381 1.89790 2.35126 2.10945 2.14903 2.02416 2.09356 2.09575 2.09380 2.10303 2.06372 2.11644 1.87538 2.17905 2.22830 2.10060 2.08864 2.09393 2.09300 2.09511 2.09507 2.09411 2.09457 2.09450 1.86109 2.21784 2.20424 1.93056 2.01867 2.33395 3.12435 0.00120 -0.00033 -3.14154 2.98871 -0.18323 -0.11615 2.99510 -3.10366 0.05207 0.00049 -3.12697 3.11179 -0.02918 0.00535 -3.13562 2.52639 -0.58083 -0.58588 2.59008 0.06181 -3.11502 -3.10437 0.00199 -0.00160 -3.11279 -3.11997 0.05203 -0.00553 -3.14095 3.12195 -0.01347 -0.00612 3.13587 3.13483 -0.00637 0.00137 -3.13544 3.11144 -0.02537 0.00479 -3.13707 3.14019 -0.00167 0.00105 -3.14028 -3.14094 0.00092 -0.00064 3.14048 3.13622 -0.00584 -0.00007 -0.00003 -0.00014 -0.00007 0.00002 -0.00003 0.00001 -0.00003 -0.00003 0.00002 0.00001 0.00003 0.00002 0.00000 0.00002 -0.00001 0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00003 -0.00007 0.00008 0.00000 0.00006 0.00005 -0.00011 0.00003 -0.00001 -0.00002 -0.00026 0.00003 0.00024 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00002 0.00002 0.00002 0.00001 -0.00004 0.00000 0.00003 -0.00001 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00004 0.00000 -0.00001 0.00002 0.00001 0.00004 0.00003 -0.00001 0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00001 0.00003 -0.00002 0.00000 0.00003 -0.00009 -0.00009 0.00005 0.00000 -0.00003 0.00007 0.00003 -0.00003 0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00001 0.00002 -0.00005 0.00006 0.00000 0.00008 0.00010 -0.00018 0.00009 -0.00002 -0.00007 -0.00002 0.00011 -0.00011 0.00001 0.00003 -0.00004 -0.00001 0.00003 -0.00002 0.00001 0.00004 -0.00005 -0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00002 -0.00002 -0.00001 0.00003 0.00016 0.00002 -0.00013 -0.00001 0.00105 0.00118 0.00079 0.00092 -0.00009 -0.00013 0.00017 0.00014 0.00006 0.00012 -0.00018 -0.00013 0.00001 -0.00042 -0.00012 -0.00055 0.00018 0.00062 0.00037 0.00081 0.00009 0.00000 -0.00009 -0.00018 -0.00007 -0.00002 -0.00003 0.00002 0.00008 0.00006 0.00003 0.00001 -0.00016 -0.00006 -0.00007 0.00003 -0.00003 0.00004 -0.00008 -0.00001 0.00003 -0.00004 0.00005 -0.00002 0.00018 0.00003 0.00008 -0.00007 -0.00008 -0.00002 -0.00004 0.00003 0.00018 -0.00002 -0.00005 -0.00001 -0.00029 0.00009 0.00000 0.00001 0.00002 0.00000 -0.00004 -0.00004 0.00003 -0.00002 -0.00004 -0.00002 -0.00001 -0.00005 -0.00003 -0.00004 0.00002 0.00002 0.00005 -0.00009 -0.00008 0.00005 0.00001 0.00043 -0.00003 -0.00037 -0.00102 0.00011 0.00089 0.00006 0.00020 -0.00026 0.00009 -0.00005 -0.00003 0.00000 -0.00006 0.00009 -0.00001 0.00006 -0.00004 -0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00013 -0.00013 0.00001 -0.00002 0.00000 0.00137 -0.00002 -0.00104 0.00018 -0.00225 -0.00301 -0.00163 -0.00240 0.00033 0.00042 -0.00029 -0.00020 -0.00016 -0.00030 0.00042 0.00029 -0.00117 -0.00070 -0.00043 0.00004 0.00062 0.00012 0.00248 0.00198 0.00102 -0.00007 -0.00074 -0.00183 0.00002 -0.00001 -0.00007 -0.00010 -0.00028 -0.00026 -0.00014 -0.00011 -0.00162 -0.00069 -0.00050 0.00044 0.00013 -0.00002 0.00016 0.00001 0.00000 0.00015 -0.00002 0.00013 0.00166 0.00014 0.00073 -0.00078 -0.00008 0.00002 -0.00013 -0.00006 0.00023 -0.00002 -0.00008 0.00007 -0.00026 0.00006 0.00001 0.00000 0.00005 -0.00001 -0.00001 -0.00005 0.00002 -0.00002 -0.00006 -0.00002 -0.00001 -0.00008 -0.00004 -0.00005 0.00005 -0.00003 0.00011 -0.00009 0.00000 0.00015 -0.00017 0.00052 -0.00005 -0.00043 -0.00103 0.00023 0.00079 0.00007 0.00023 -0.00030 0.00008 -0.00003 -0.00005 0.00001 -0.00002 0.00004 -0.00003 0.00008 -0.00006 -0.00003 0.00003 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00010 -0.00011 -0.00001 -0.00002 0.00003 0.00153 0.00000 -0.00117 0.00017 -0.00120 -0.00183 -0.00084 -0.00147 0.00025 0.00030 -0.00012 -0.00007 -0.00010 -0.00018 0.00024 0.00016 -0.00116 -0.00113 -0.00055 -0.00051 0.00079 0.00073 0.00285 0.00279 0.00111 -0.00007 -0.00084 -0.00201 -0.00005 -0.00003 -0.00010 -0.00008 -0.00020 -0.00020 -0.00011 -0.00011 -0.00179 -0.00075 -0.00057 0.00047 0.00010 0.00002 0.00008 0.00000 0.00003 0.00011 0.00002 0.00011 0.00184 0.00017 0.00082 -0.00086 2.68511 2.62971 2.39977 2.39808 2.81981 2.69096 2.69287 2.93362 2.76678 2.64800 2.66613 2.06409 2.65786 2.06948 2.71342 2.05353 2.67264 2.06957 2.67840 2.06978 2.07092 2.63007 2.05560 2.05410 1.85988 2.15426 2.04638 2.08196 2.12589 2.06702 2.08987 2.03433 1.89785 2.35083 2.10842 2.14927 2.02495 2.09362 2.09598 2.09350 2.10311 2.06370 2.11638 1.87539 2.17903 2.22834 2.10057 2.08872 2.09388 2.09297 2.09515 2.09507 2.09411 2.09456 2.09452 1.86109 2.21794 2.20413 1.93055 2.01865 2.33398 3.12589 0.00120 -0.00149 -3.14137 2.98751 -0.18506 -0.11699 2.99362 -3.10341 0.05237 0.00037 -3.12704 3.11169 -0.02937 0.00559 -3.13546 2.52523 -0.58196 -0.58643 2.58957 0.06260 -3.11429 -3.10152 0.00478 -0.00049 -3.11286 -3.12080 0.05001 -0.00558 -3.14098 3.12185 -0.01355 -0.00632 3.13567 3.13472 -0.00647 -0.00042 -3.13620 3.11088 -0.02490 0.00489 -3.13705 3.14027 -0.00167 0.00108 -3.14017 -3.14091 0.00103 0.00120 3.14064 3.13704 -0.00670 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000263 0.000044 0.005262 0.001321 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.417456e-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 R24 1 1 2 3 4 4 4 5 6 6 8 8 9 9 10 10 11 11 12 12 13 14 14 15 6 15 5 7 5 8 9 7 7 10 11 16 12 17 14 18 13 19 13 20 21 15 22 23 1.4209 1.3916 1.27 1.269 1.4921 1.424 1.425 1.5524 1.4643 1.4012 1.4108 1.0923 1.4065 1.0951 1.4359 1.0867 1.4143 1.0952 1.4174 1.0953 1.0959 1.3918 1.0878 1.087 -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 = 0.0|-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 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 8 2 2 4 1 1 7 3 3 5 4 4 11 4 4 12 6 6 14 8 8 13 9 9 13 11 11 12 10 10 15 1 1 14 1 4 4 4 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 14 14 14 15 15 15 15 8 9 9 4 7 7 7 10 10 5 6 6 11 16 16 12 17 17 14 18 18 13 19 19 13 20 20 12 21 21 15 22 22 14 23 23 106.5608 123.432 117.2425 119.2926 121.8041 118.4229 119.7508 116.529 108.7419 134.7175 120.8624 123.1305 115.9759 119.9519 120.0774 119.9658 120.4947 118.2425 121.2628 107.4514 124.8501 127.6723 120.3555 119.6701 119.9735 119.9199 120.0412 120.0389 119.9839 120.0101 120.0059 106.6327 127.0729 126.2938 110.6132 115.6614 133.7254 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 15 15 6 6 8 8 9 9 5 5 9 9 5 5 8 8 2 2 4 4 1 1 10 10 1 1 7 7 4 4 16 16 4 4 17 17 6 6 18 18 8 8 19 19 9 9 20 20 10 10 22 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 6 6 15 15 5 5 5 5 8 8 8 8 9 9 9 9 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 15 15 15 7 10 14 23 2 7 2 7 11 16 11 16 12 17 12 17 3 6 3 6 3 5 3 5 14 18 14 18 13 19 13 19 13 20 13 20 15 22 15 22 12 21 12 21 11 21 11 21 1 23 1 179.0122 0.0689 -0.0188 -179.997 171.2402 -10.4983 -6.6551 171.6064 -177.8265 2.9833 0.028 -179.1623 178.2924 -1.6719 0.3063 -179.658 144.7514 -33.2792 -33.5685 148.4008 3.5412 -178.4775 -177.867 0.1143 -0.0915 -178.3496 -178.761 2.9808 -0.3169 -179.9631 178.8743 -0.772 -0.3505 179.6721 179.6127 -0.3647 0.0786 -179.6477 178.2726 -1.4537 0.2745 -179.7409 179.9197 -0.0957 0.06 -179.9245 -179.9626 0.0529 -0.0368 179.936 179.6923 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.12659999999994 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13242 0.85921 0.96410 0.88810 1.04976 1.15870 1.20908 0.22690 0.36896 0.33423 1.13245 0.85919 0.97374 0.85533 1.32750 1.03267 1.04185 0.41621 0.25343 0.27439 1.13246 0.85918 0.97498 0.85753 1.29878 1.01217 1.09003 0.40881 0.34171 0.18116 1.17432 0.81387 0.75674 0.41556 0.88262 0.83036 0.91696 -0.04297 0.10461 -0.18527 1.17454 0.81365 0.79218 0.39606 0.93126 0.79673 0.77747 0.08946 0.09909 0.14657 1.17440 0.81387 0.77099 0.36509 0.82485 0.84345 0.88933 -0.01570 0.15577 -0.08485 1.17449 0.81372 0.79015 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-6.6894 -4.7105 -11.4899 8.4760 -3097.7040 -476.9792 -644.5870 46.8263 -113.4352 18.6838 44.5345 -82.1393 17.1871 -632.6357 -646.1972 -192.6831 -2.4590 -40.8999 -4.1485 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:13,11,12,14,8,9,10,15,4,6,5,7,2,3,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:23OO1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s2s4;s1;s3s5s6;s4;s4;s6;s8;s9;s11s12;s10;s1s14;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.286301 0.000000 2.801209 3.507890 0.000000 5.029969 2.415850 3.029666 0.000000 3.851355 1.269975 2.457941 1.492057 0.000000 1.420937 2.889950 2.405346 3.863218 2.558334 0.000000 2.453918 2.428877 1.269040 2.633410 1.552371 1.464254 0.000000 5.258247 3.713601 2.960520 1.424006 2.568115 4.368001 3.059880 0.000000 6.295077 2.823197 4.388196 1.425045 2.490702 5.022625 3.910983 2.458510 0.000000 2.293904 2.955013 3.757517 4.535600 3.155544 1.401234 2.644765 5.277293 5.449404 0.000000 6.637259 4.865677 4.277026 2.454469 3.846040 5.769558 4.469524 1.410848 2.825709 6.629292 0.000000 7.482253 4.227281 5.361223 2.458255 3.795351 6.277834 5.087943 2.835651 1.406453 6.766630 2.452098 0.000000 7.631085 5.074870 5.317634 2.836586 4.326673 6.593672 5.315175 2.451013 2.444527 7.277193 1.414291 1.417377 0.000000 2.288533 4.374019 4.636855 5.891080 4.531409 2.287358 3.741716 6.491797 6.868280 1.435884 7.854074 8.166801 8.602672 0.000000 1.391577 4.962355 4.163953 6.088042 4.806228 2.254498 3.619202 6.440138 7.253458 2.267816 7.816199 8.496208 8.744907 1.391816 0.000000 4.589790 4.067155 2.311458 2.186295 2.810091 3.947539 2.702221 1.092271 3.450926 5.030979 2.173243 3.927830 3.439334 6.088880 5.831839 0.000000 6.469283 2.457376 4.869313 2.169568 2.651273 5.109841 4.190546 3.440772 1.095127 5.306856 3.920567 2.185424 3.446330 6.742160 7.294203 4.343331 0.000000 3.339046 2.442258 4.296409 4.339708 3.009679 2.210125 3.056507 5.297249 5.001523 1.086705 6.570211 6.335239 7.018339 2.269346 3.324671 5.271637 4.691677 0.000000 7.077757 5.836806 4.715107 3.445662 4.735758 6.382186 5.109223 2.172467 3.920888 7.334405 1.095181 3.444479 2.178831 8.464132 8.289267 2.498578 5.015738 7.383902 0.000000 8.441497 4.875796 6.385168 3.450598 4.662817 7.182970 6.048960 3.930938 2.172596 7.553624 3.444538 1.095292 2.182404 8.973769 9.401515 5.023097 2.523149 7.010225 4.349375 0.000000 8.675298 6.145167 6.321086 3.932476 5.422389 7.669108 6.386865 3.442531 3.436990 8.353607 2.179812 2.182546 1.095892 9.669659 9.798257 4.342311 4.354664 8.082579 2.509556 2.513711 0.000000 3.335847 5.092939 5.715828 6.777905 5.418651 3.342149 4.775968 7.447020 7.650737 2.264566 8.783721 8.956422 9.465133 1.087800 2.216492 7.094876 7.429144 2.755875 9.418278 9.702467 10.524641 0.000000 2.104329 6.027787 4.872296 7.052626 5.815682 3.259561 4.527135 7.288134 8.266856 3.345917 8.644547 9.481069 9.650638 2.282590 1.087012 6.581619 8.347899 4.386608 9.030011 10.413299 10.686668 2.788556 0.000000 1.7534187 0.3032270 0.2716084 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= 160 160 160 160 161 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 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= 29742 LenC2= 5105 LenP2D= 17437. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.01D-03 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= 161 161 161 161 161 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -686.582834240619 -686.652897970378 -0.070063729759 -686.765413060069 -0.112515089692 -686.411258911612 0.354154148457 -686.792877076844 -0.381618165231 -686.821794135309 -0.028917058465 -686.822783059325 -0.000988924016 -686.822844794806 -0.000061735481 -686.822851026472 -0.000006231666 -686.822969429143 -0.000118402671 -686.822969047905 0.000000381238 -686.822969714050 -0.000000666144 -686.822969761220 -0.000000047170 -686.822969779415 -0.000000018196 -686.822969783447 -0.000000004032 -686.822969783671 -0.000000000224 -686.822969783676 -0.000000000005 -686.822969783674 0.000000000003 -686.822969784 18 6.844442180541e+02 -3.374163221708e+03 1.117620964574e+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= 939524096 MDV= 843350250 LenX= 843350250 LenY= 843322253 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. -7.79965951e-02 1.24703748e+00 1.00839887e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.000992042 -0.002004872 0.000249257 0.010395989 -0.060944585 0.058739009 0.000102659 -0.003799438 -0.086929047 0.003854156 -0.006420654 0.001353665 -0.002101575 0.055604983 -0.052415452 -0.007721469 -0.003914344 -0.014858930 -0.003862575 0.001761553 0.081432871 0.007391628 0.004877515 -0.013319579 -0.000987703 -0.005136909 0.010014274 0.003955043 0.003284478 0.007997409 -0.002026126 0.004338419 -0.008787590 -0.004822959 -0.001297344 0.009240030 -0.010432849 0.005935062 -0.001996128 -0.003213792 -0.002898283 0.004376820 0.003207591 0.002825941 -0.006607510 -0.000681215 -0.000305358 0.001187905 0.001450819 -0.001149210 0.001072365 -0.004753973 -0.004046882 0.003242444 -0.001007795 0.001466474 -0.003320239 -0.002642935 0.000334910 0.003244925 -0.003301862 0.001820411 -0.000318132 0.006820130 0.002397208 0.007156537 0.011370854 0.007270925 -0.000754902 0.086929047 0.020506643 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -686.839050957245 -686.839099499607 -0.000048542362 -686.839097861327 0.000001638280 -686.839099956746 -0.000002095419 -686.839099966608 -0.000000009862 -686.839100003949 -0.000000037341 -686.839100006471 -0.000000002522 -686.839100006609 -0.000000000138 -686.839100006633 -0.000000000025 -686.839100006648 -0.000000000015 -686.839100007 10 6.835895244137e+02 -3.342958170863e+03 1.102692212515e+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= 939524096 MDV= 843350250 LenX= 843350250 LenY= 843322253 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.850243 -18.774169 -18.770953 -10.007440 -10.006082 -9.983646 -9.980147 -9.936484 -9.933200 -9.932618 -9.927372 -9.923407 -9.922072 -9.921647 -9.921053 -1.041622 -0.973082 -0.956810 -0.792901 -0.756402 -0.718490 -0.706353 -0.690541 -0.632010 -0.585841 -0.567034 -0.558865 -0.529218 -0.509587 -0.486831 -0.451365 -0.434871 -0.422790 -0.415155 -0.406314 -0.399008 -0.390544 -0.390326 -0.385981 -0.374454 -0.365747 -0.343729 -0.336779 -0.327849 -0.323566 -0.312744 -0.273462 -0.254509 -0.244379 -0.241532 -0.233638 -0.200205 -0.134921 -0.093480 -0.050959 -0.032874 -0.010770 0.034957 0.059897 0.090817 0.096355 0.102864 0.107212 0.119090 0.121156 0.131021 0.133977 0.151013 0.155178 0.176506 0.179449 0.201743 0.208743 0.211768 0.226593 0.239708 0.249054 0.262373 0.263214 0.269105 0.276838 0.280951 0.297065 0.304085 0.316828 0.320589 0.321658 0.331006 0.335291 0.347073 0.349527 0.355979 0.365759 0.367432 0.376343 0.381962 0.390293 0.393885 0.400533 0.403308 0.413223 0.419960 0.434805 0.457831 0.464495 0.476396 0.490831 0.501874 0.518581 0.520102 0.565837 0.580449 0.596741 0.598151 0.611922 0.618561 0.642498 0.657475 0.683853 0.710309 0.720250 0.754636 0.760950 0.783073 0.802193 0.825901 0.829248 0.867718 0.896743 0.910637 0.914009 0.934083 0.947717 0.972318 0.979685 1.009151 1.036270 1.046580 1.069992 1.112551 1.124537 1.151497 1.185128 1.216297 1.269875 1.313720 1.359607 1.473440 1.652186 1.675564 1.728187 22.241822 22.402129 22.429803 22.504715 22.531649 22.540350 22.586193 22.622833 22.660641 22.672413 22.693142 22.758901 41.485608 41.529835 41.538981 29.115513 29.116909 29.116888 15.954561 15.954646 15.956278 15.954500 15.954394 15.955080 15.953746 15.956055 15.954310 15.955202 15.954868 15.955555 2.483796 2.567606 2.709087 1.512999 1.815232 1.852713 1.664515 1.620923 1.810066 1.601072 1.592673 1.528778 1.592372 1.417167 1.150747 1.514968 1.565901 1.448938 1.592887 1.845465 1.376112 1.601257 1.580085 1.342490 1.439770 2.110873 1.437158 2.309793 1.479560 1.571086 1.441480 1.609383 2.197128 1.404437 1.209384 1.531285 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57.385071 57.380447 105.845100 105.844011 105.842848 6.835895244137D+02 PT1492.900S 2018-04-26T13:21:48.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O C C C C C C C C C C C C H H H H H H H H -0.191444 -0.166753 -0.156803 0.333207 -0.017009 0.262814 0.006282 -0.344476 -0.366800 -0.335197 -0.235055 -0.229955 -0.225818 -0.272632 -0.160307 0.283918 0.265071 0.290249 0.238988 0.238251 0.238007 0.269576 0.275886 0.00000 -9.98365 -9.98015 -9.93648 -9.93320 -9.93262 -9.92737 -9.92341 -9.92207 -9.92165 -9.92105 -1.04162 -0.97308 -0.95681 -0.79290 -0.75640 -0.71849 -0.70635 -0.69054 -0.63201 -0.58584 -0.56703 -0.55887 -0.52922 -0.50959 -0.48683 -0.45137 -0.43487 -0.42279 -0.41515 -0.40631 -0.39901 -0.39054 -0.39033 -0.38598 -0.37445 -0.36575 -0.34373 -0.33678 -0.32785 -0.32357 -0.31274 -0.27346 -0.25451 -0.24438 -0.24153 -0.23364 -0.20020 -0.13492 -0.09348 -0.05096 -0.03287 -0.01077 0.03496 0.05990 0.09082 0.09635 0.10286 0.10721 0.11909 0.12116 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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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13243 0.85921 0.96387 0.89075 1.00314 1.19504 1.21226 0.17015 0.42784 0.34024 1.13255 0.85913 0.97563 0.87826 1.33616 0.97444 1.04954 0.44571 0.32764 0.24495 1.13257 0.85909 0.97968 0.87772 1.33868 0.96038 1.05311 0.43493 0.34727 0.20699 1.17436 0.81389 0.75395 0.44946 0.89311 0.82410 0.88953 -0.11799 0.09853 -0.10275 1.17465 0.81364 0.78995 0.44435 0.93016 0.70610 0.82214 0.05519 0.16057 0.08007 1.17443 0.81393 0.76905 0.38477 0.81793 0.87266 0.85026 -0.09167 0.22187 -0.06263 1.17457 0.81373 0.78503 0.40342 0.91438 0.71114 0.86277 0.08574 0.17674 0.05688 1.17442 0.81396 0.75801 0.57419 0.94585 0.78094 0.87071 0.09638 0.16493 0.14023 1.17441 0.81401 0.75590 0.56369 0.91540 0.79576 0.88979 0.03956 0.21434 0.19556 1.17440 0.81407 0.75981 0.55622 0.90730 0.75851 0.94359 0.04567 0.20744 0.14948 1.17441 0.81412 0.75526 0.52860 0.91045 0.81057 0.88669 -0.02487 0.21578 0.16669 1.17441 0.81414 0.75521 0.53176 0.93053 0.80170 0.87543 0.08099 0.16556 0.09587 1.17446 0.81412 0.76084 0.53472 0.94036 0.78492 0.86261 0.13231 0.16484 0.05182 1.17436 0.81420 0.75491 0.49629 0.90388 0.80402 0.92237 0.06510 0.25252 0.07809 1.17450 0.81411 0.78128 0.46470 0.83441 0.80944 0.88364 0.09575 0.21255 0.07631 0.51128 0.21256 0.51032 0.21408 0.50520 0.19615 0.51494 0.25019 0.51511 0.24984 0.51515 0.24986 0.50884 0.22838 0.50887 0.22060 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 O O O C C C C C C C C C C C C H H H H H H H H -0.194941 -0.224020 -0.190434 0.323815 0.023184 0.249389 0.015601 -0.319624 -0.358396 -0.316487 -0.237707 -0.225583 -0.220999 -0.265743 -0.146706 0.276158 0.275606 0.298658 0.234870 0.235051 0.234993 0.262781 0.270534 0.00000 2.00541011e-02 8.85138351e-01 6.80549158e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0510 2.2498 1.7298 2.8384 -54.7585 -87.3112 -87.8999 1.8093 6.6250 -2.0640 21.8980 -10.6547 -11.2434 1.8093 6.6250 -2.0640 38.9530 -58.6401 -0.0934 0.2509 12.2435 12.2648 -1.1400 -6.6746 -13.6180 15.6255 -3342.1793 -287.7758 -654.9813 71.9938 -129.6245 7.9469 63.0061 -112.5781 59.9504 -782.4659 -755.5292 -152.4355 -18.9929 -51.3791 3.7569 0 -686.8391 5.564E-9 5.818E-5 16.2806506,-7.9214942,-8.3591564,1.3452019,4.9255576,-1.5345138 C01 [X(C12H8O3)] 0.0200541 0.8851384 0.6805492 @ -0.000031184 0.000066935 0.000079717 -0.000027140 0.000024341 -0.000143170 -0.000114115 0.000011491 0.000080019 -0.000023023 -0.000035457 -0.000034769 -0.000004085 0.000021332 0.000069015 0.000020300 0.000136951 -0.000179239 0.000172138 -0.000079485 0.000123416 0.000008968 -0.000034351 0.000061090 -0.000003853 0.000011927 -0.000017032 0.000012167 -0.000159225 0.000019222 0.000023355 0.000024650 -0.000046138 -0.000024073 -0.000000211 0.000007315 -0.000026152 -0.000008492 0.000013102 -0.000008243 0.000119125 0.000010822 0.000023467 -0.000126384 0.000014531 0.000014610 0.000004513 -0.000029263 0.000000590 -0.000002962 0.000000677 -0.000000516 0.000017291 -0.000008877 -0.000001587 0.000004734 0.000008571 0.000004383 -0.000007549 -0.000008494 0.000004306 0.000001393 -0.000000596 -0.000000653 0.000006461 -0.000013173 -0.000019659 0.000002973 -0.000006745 192.12659999999994 AuxInfo=1/0/N:13,11,12,14,8,9,10,15,4,6,5,7,2,3,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:23OO1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s2s4;s1;s3s5s6;s4;s4;s6;s8;s9;s11s12;s10;s1s14;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000275008 EM64L-G09RevD.01 26-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C12H8O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.12659999999994 0 1 AuxInfo=1/0/N:13,11,12,14,8,9,10,15,4,6,5,7,2,3,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:23OO1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s2s4;s1;s3s5s6;s4;s4;s6;s8;s9;s11s12;s10;s1s14;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11871.inp" -scrdir="/scratch/" chk=000275008-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 000275008 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 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 0 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| 0.000198 0.000058 0.024129 0.007203 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.378984e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 869.8373255284 166 392 166 52 52 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 0 192.12659999999994 AuxInfo=1/0/N:13,11,12,14,8,9,10,15,4,6,5,7,2,3,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:23OO1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s2s4;s1;s3s5s6;s4;s4;s6;s8;s9;s11s12;s10;s1s14;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.286302 0.000000 2.801210 3.507890 0.000000 5.029970 2.415850 3.029665 0.000000 3.851355 1.269975 2.457940 1.492057 0.000000 1.420937 2.889951 2.405346 3.863218 2.558334 0.000000 2.453919 2.428876 1.269040 2.633410 1.552371 1.464255 0.000000 5.258248 3.713602 2.960519 1.424006 2.568116 4.368002 3.059880 0.000000 6.295077 2.823197 4.388196 1.425044 2.490702 5.022625 3.910982 2.458510 0.000000 2.293904 2.955013 3.757517 4.535600 3.155544 1.401234 2.644765 5.277293 5.449404 0.000000 6.637259 4.865677 4.277025 2.454469 3.846040 5.769558 4.469524 1.410848 2.825709 6.629292 0.000000 7.482254 4.227281 5.361223 2.458255 3.795352 6.277835 5.087943 2.835651 1.406454 6.766630 2.452098 0.000000 7.631085 5.074870 5.317633 2.836586 4.326673 6.593672 5.315174 2.451013 2.444528 7.277193 1.414291 1.417377 0.000000 2.288532 4.374019 4.636855 5.891081 4.531409 2.287358 3.741716 6.491797 6.868280 1.435885 7.854075 8.166801 8.602672 0.000000 1.391577 4.962355 4.163953 6.088043 4.806228 2.254498 3.619202 6.440138 7.253457 2.267816 7.816199 8.496209 8.744907 1.391815 0.000000 4.589791 4.067156 2.311458 2.186295 2.810091 3.947539 2.702221 1.092270 3.450926 5.030979 2.173243 3.927830 3.439333 6.088880 5.831840 0.000000 6.469283 2.457376 4.869312 2.169567 2.651273 5.109842 4.190546 3.440772 1.095126 5.306856 3.920566 2.185424 3.446330 6.742161 7.294203 4.343330 0.000000 3.339046 2.442258 4.296409 4.339708 3.009678 2.210125 3.056507 5.297249 5.001523 1.086705 6.570211 6.335239 7.018339 2.269346 3.324670 5.271637 4.691677 0.000000 7.077758 5.836806 4.715106 3.445662 4.735757 6.382186 5.109222 2.172467 3.920888 7.334405 1.095181 3.444478 2.178830 8.464132 8.289267 2.498578 5.015737 7.383902 0.000000 8.441497 4.875796 6.385167 3.450597 4.662817 7.182970 6.048959 3.930938 2.172596 7.553624 3.444537 1.095292 2.182405 8.973769 9.401515 5.023097 2.523149 7.010226 4.349374 0.000000 8.675298 6.145167 6.321086 3.932476 5.422389 7.669107 6.386864 3.442531 3.436990 8.353607 2.179812 2.182546 1.095892 9.669658 9.798257 4.342311 4.354664 8.082579 2.509555 2.513711 0.000000 3.335846 5.092939 5.715828 6.777906 5.418651 3.342149 4.775969 7.447020 7.650736 2.264566 8.783721 8.956422 9.465134 1.087800 2.216491 7.094876 7.429145 2.755876 9.418278 9.702467 10.524641 0.000000 2.104328 6.027787 4.872297 7.052626 5.815682 3.259561 4.527135 7.288134 8.266856 3.345918 8.644547 9.481069 9.650637 2.282589 1.087012 6.581620 8.347899 4.386607 9.030012 10.413299 10.686667 2.788556 0.000000 C12H8O3 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 0 192.12659999999994 AuxInfo=1/0/N:13,11,12,14,8,9,10,15,4,6,5,7,2,3,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:23OO1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s2s4;s1;s3s5s6;s4;s4;s6;s8;s9;s11s12;s10;s1s14;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.7534187 0.3032270 0.2716084 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= 29742 LenC2= 5105 LenP2D= 17437. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.01D-03 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= 161 161 161 161 161 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -686.601039708480 -686.662644200869 -0.061604492390 -686.771010621479 -0.108366420610 -686.130742602236 0.640268019244 -686.770535851924 -0.639793249688 -686.823880431678 -0.053344579754 -686.837383239964 -0.013502808286 -686.839020449623 -0.001637209659 -686.839093608019 -0.000073158396 -686.839098067364 -0.000004459345 -686.839113818658 -0.000015751295 -686.839113609052 0.000000209606 -686.839113990594 -0.000000381541 -686.839114001115 -0.000000010521 -686.839114025555 -0.000000024440 -686.839114029489 -0.000000003934 -686.839114029650 -0.000000000161 -686.839114029659 -0.000000000010 -686.839114029679 -0.000000000020 -686.839114030 19 6.835894349007e+02 -3.342957919192e+03 1.102692044733e+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= 939524096 MDV= 843349978 LenX= 843349978 LenY= 843321981 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= 939523696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98406259. 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= 8.23D-15 1.39D-09 XBig12= 6.39D+02 1.43D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.23D-15 1.39D-09 XBig12= 1.89D+02 2.55D+00. 69 vectors produced by pass 2 Test12= 8.23D-15 1.39D-09 XBig12= 7.98D-01 9.55D-02. 69 vectors produced by pass 3 Test12= 8.23D-15 1.39D-09 XBig12= 4.53D-04 1.73D-03. 60 vectors produced by pass 4 Test12= 8.23D-15 1.39D-09 XBig12= 9.96D-08 2.80D-05. 12 vectors produced by pass 5 Test12= 8.23D-15 1.39D-09 XBig12= 1.29D-11 5.28D-07. 2 vectors produced by pass 6 Test12= 8.23D-15 1.39D-09 XBig12= 1.54D-15 3.98D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 350 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.689 12.300 132.622 -4.064 0.751 65.847 417.350 61.255 340.325 -14.780 -8.364 118.577 (Enter /mnt/data/applications/G09/g09/l716.exe) PT989.100S 2018-04-26T13:26:01.000+02:00 -18.85025 -18.77418 -18.77095 -10.00744 -10.00609 -9.98365 -9.98016 -9.93649 -9.93321 -9.93262 -9.92737 -9.92341 -9.92207 -9.92164 -9.92105 -1.04163 -0.97308 -0.95681 -0.79290 -0.75641 -0.71849 -0.70635 -0.69054 -0.63201 -0.58584 -0.56704 -0.55887 -0.52922 -0.50959 -0.48683 -0.45137 -0.43487 -0.42279 -0.41516 -0.40632 -0.39901 -0.39055 -0.39033 -0.38598 -0.37446 -0.36575 -0.34373 -0.33678 -0.32785 -0.32357 -0.31274 -0.27347 -0.25451 -0.24438 -0.24153 -0.23364 -0.20021 -0.13492 -0.09348 -0.05096 -0.03288 -0.01077 0.03496 0.05989 0.09082 0.09635 0.10286 0.10720 0.11908 0.12115 0.13102 0.13397 0.15102 0.15518 0.17650 0.17944 0.20173 0.20873 0.21175 0.22659 0.23965 0.24906 0.26237 0.26317 0.26910 0.27682 0.28093 0.29707 0.30408 0.31685 0.32058 0.32167 0.33100 0.33529 0.34709 0.34952 0.35597 0.36577 0.36744 0.37635 0.38198 0.39027 0.39391 0.40054 0.40330 0.41321 0.41995 0.43480 0.45782 0.46447 0.47638 0.49085 0.50186 0.51858 0.52009 0.56584 0.58044 0.59675 0.59816 0.61193 0.61856 0.64250 0.65750 0.68384 0.71031 0.72025 0.75465 0.76095 0.78306 0.80218 0.82590 0.82923 0.86772 0.89675 0.91061 0.91400 0.93407 0.94771 0.97231 0.97971 1.00914 1.03628 1.04656 1.06999 1.11254 1.12453 1.15148 1.18512 1.21629 1.26987 1.31372 1.35961 1.47345 1.65219 1.67556 1.72817 22.24182 22.40212 22.42980 22.50471 22.53164 22.54035 22.58619 22.62283 22.66064 22.67241 22.69313 22.75890 41.48560 41.52983 41.53898 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 O O O C C C C C C C C C C C C H H H H H H H H -0.194936 -0.223987 -0.190429 0.323759 0.023118 0.249237 0.015651 -0.319525 -0.358449 -0.316386 -0.237687 -0.225562 -0.221004 -0.265715 -0.146667 0.276154 0.275599 0.298630 0.234861 0.235040 0.234991 0.262775 0.270531 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 15 O O O C C C C C C C C C C C C -0.194936 -0.223987 -0.190429 0.323759 0.023118 0.249237 0.015651 -0.043370 -0.082850 -0.017756 -0.002826 0.009478 0.013987 -0.002940 0.123864 0.00000 6.94101355e-02 3.73362697e-01 -1.05011294e+00 2.27689496e+02 1.22996997e+01 1.32622372e+02 -4.06377995e+00 7.50711276e-01 6.58465442e+01 0.0003 0.0005 0.0006 2.5413 6.3633 13.3107 25.4667 41.0163 64.0891 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 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 25.4649 40.9779 64.0819 126.8643 150.5209 163.6413 189.0064 268.9917 277.5402 355.5659 397.8534 414.5848 454.3659 497.9909 585.3224 612.1586 614.4286 647.2748 675.4654 691.7044 749.1601 765.1725 786.3190 827.6819 847.2359 858.3906 868.7277 881.9956 906.1093 951.2425 988.5855 993.2343 999.9991 1010.0864 1027.0256 1046.1883 1066.4726 1089.4100 1139.2282 1175.2381 1193.3248 1205.4578 1230.5002 1289.7596 1320.8409 1369.3265 1388.2637 1435.1920 1448.4212 1476.4494 1522.5293 1542.5390 1568.5820 1585.0050 1608.2566 3131.4930 3144.0981 3156.2487 3167.5793 3187.6852 3228.8232 3253.7132 3266.6428 7.1505 4.2532 5.1229 6.6822 5.4741 5.9659 6.7930 7.1481 7.5565 9.3232 2.8593 5.2586 6.6770 5.6691 2.9126 6.4023 6.5913 7.0627 6.8496 1.8194 2.4727 1.2613 4.3916 3.0585 1.5602 1.2498 6.6970 4.6342 1.4001 1.4423 5.0832 1.4783 2.7572 1.3414 1.9324 2.4117 2.4098 1.5913 1.7722 1.0614 1.1365 1.6492 4.1037 6.1318 1.3446 2.6517 8.5842 2.3339 5.3147 2.2227 6.6715 10.2944 9.3076 6.4398 6.0507 1.0857 1.0892 1.0941 1.0992 1.0958 1.0918 1.0983 1.1095 0.0027 0.0042 0.0124 0.0634 0.0731 0.0941 0.1430 0.3047 0.3429 0.6945 0.2667 0.5325 0.8122 0.8283 0.5879 1.4136 1.4661 1.7434 1.8413 0.5129 0.8177 0.4351 1.5998 1.2345 0.6598 0.5426 2.9778 2.1240 0.6773 0.7689 2.9270 0.8592 1.6245 0.8064 1.2009 1.5553 1.6149 1.1128 1.3551 0.8637 0.9535 1.4120 3.6609 6.0097 1.3821 2.9294 9.7475 2.8324 6.5693 2.8547 9.1118 14.4319 13.4928 9.5320 9.2208 6.2726 6.3437 6.4219 6.4980 6.5603 6.7061 6.8509 6.9757 4.9813 1.0546 1.2784 1.4603 0.6535 0.0660 1.4369 1.4092 19.9966 3.4970 0.1289 1.3621 3.0402 10.0823 10.6434 0.2393 2.7088 61.2917 19.5342 65.8709 35.9806 93.5068 93.9563 39.9387 6.2829 2.3696 12.3254 11.8764 2.1581 2.6609 0.6135 0.5562 31.8663 0.3638 5.1404 7.3774 72.4283 8.1485 8.3270 2.5103 44.8506 0.5879 187.1498 20.7533 2.9458 7.1137 7.1723 32.6843 93.9619 2.1745 22.0443 232.4333 206.0914 7.0495 25.1610 0.5125 9.8218 13.2041 28.4032 6.6623 1.7808 2.6399 0.5776 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.03 -0.01 -0.05 -0.01 -0.01 0.31 0.03 0.04 0.25 0.03 0.01 0.07 0.00 0.01 0.19 -0.04 -0.01 0.02 0.00 0.01 0.17 0.07 0.01 0.03 0.02 0.01 -0.04 -0.10 -0.03 -0.08 0.10 0.01 -0.11 0.05 0.01 -0.18 0.09 0.01 -0.22 -0.13 -0.03 -0.23 -0.08 -0.02 -0.20 0.08 0.01 0.12 -0.01 0.01 -0.01 -0.12 -0.03 -0.06 0.13 0.00 -0.13 0.04 0.01 -0.27 0.12 0.01 -0.33 -0.18 -0.04 -0.34 -0.08 -0.01 -0.28 -0.01 0.00 0.11 0.00 0.06 -0.07 -0.04 0.09 0.10 0.01 0.03 -0.02 0.00 0.05 -0.03 -0.01 -0.01 0.00 -0.01 0.05 0.03 0.08 0.07 -0.21 -0.05 -0.05 0.18 0.00 -0.06 -0.11 0.08 0.03 -0.20 -0.04 -0.09 0.21 0.02 -0.05 0.01 0.00 -0.09 -0.08 -0.01 -0.05 0.05 0.12 0.12 -0.37 -0.10 -0.07 0.32 0.00 -0.07 -0.20 0.13 0.06 -0.36 -0.09 -0.15 0.37 0.03 -0.08 0.02 0.00 -0.13 -0.15 -0.01 -0.06 0.12 0.11 0.10 0.23 0.03 -0.10 0.10 0.02 -0.11 -0.11 0.00 -0.03 0.01 0.01 -0.08 0.02 0.00 -0.03 -0.02 0.01 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