Gaussian 09 GINC-KIMIK2068 CBGUSER 000136510 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 96.0856 0 1 AuxInfo=1/0/N:8,5,4,7,3,6,2,1/CRV:4.3,6.3/rA:20CCCCCC3C3CHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s1;s2s6;s6;s1;s2;s3;s3;s4;s4;s5;s5;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16852.inp" -scrdir="/scratch/" chk=000136510.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000136510 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 2 2 2 2 3 3 4 4 4 5 5 6 6 7 8 8 8 3 4 6 9 3 5 7 10 11 12 5 13 14 15 16 7 8 17 18 19 20 1.5324 1.5433 1.5139 1.0905 1.5318 1.5428 1.5108 1.0902 1.096 1.0975 1.5537 1.0953 1.0958 1.0957 1.0953 1.3426 1.4798 1.0785 1.0946 1.0943 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A39 A40 A41 A42 3 3 3 4 4 6 3 3 3 5 5 7 1 1 1 2 2 11 1 1 1 5 5 13 2 2 2 4 4 15 1 1 7 2 2 6 6 6 6 18 18 19 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 4 6 9 6 9 9 5 7 10 7 10 10 2 11 12 11 12 12 5 13 14 13 14 14 4 15 16 15 16 16 7 8 8 6 17 17 18 19 20 19 20 20 100.9404 98.8789 115.23 107.7408 116.1764 115.6073 101.0695 99.0726 115.483 107.8426 116.1653 115.0516 93.7216 113.2788 113.4421 113.277 113.4779 109.0859 102.798 112.7785 110.9882 111.7566 109.9958 108.4575 102.746 111.0146 112.783 109.9879 111.7524 108.487 107.2878 123.3218 129.3495 107.0713 126.0406 126.8206 111.4396 110.3734 110.4224 107.9969 108.0007 108.5074 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 4 4 4 6 6 6 9 9 9 3 3 3 6 6 6 9 9 9 3 3 4 4 9 9 5 5 5 7 7 7 10 10 10 3 3 3 7 7 7 10 10 10 3 3 5 5 10 10 1 1 1 13 13 13 14 14 14 1 1 8 8 1 1 1 7 7 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 2 11 12 2 11 12 2 11 12 5 13 14 5 13 14 5 13 14 7 8 7 8 7 8 1 11 12 1 11 12 1 11 12 4 15 16 4 15 16 4 15 16 6 17 6 17 6 17 2 15 16 2 15 16 2 15 16 2 17 2 17 18 19 20 18 19 20 57.5536 -59.7749 175.1577 -52.5863 -169.9148 65.0178 -176.4476 66.2239 -58.8436 -36.3886 -156.8959 81.1745 66.7257 -53.7816 -175.7112 -161.7531 77.7396 -44.19 34.5568 -147.5724 -70.0189 107.8518 158.1496 -23.9797 -57.5002 59.8299 -175.0745 52.8286 170.1587 -64.7457 176.2724 -66.3975 58.6981 36.1379 -81.3994 156.6102 -67.2633 175.1994 53.209 161.9108 44.3735 -77.6169 -34.8573 147.972 69.9551 -107.2155 -158.6077 24.2217 0.1689 118.4312 -121.0106 121.3766 -120.3611 0.197 -118.0944 0.168 120.7261 0.1603 177.3023 -177.5389 -0.3968 -178.1864 61.819 -58.1542 -0.8157 -120.8104 119.2164 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 120 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 13084 LenC2= 2611 LenP2D= 9878. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 1.74D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00422 0.01003 0.01127 0.01629 0.01749 0.01781 0.02328 0.03140 0.04053 0.04229 0.04408 0.04442 0.05167 0.05393 0.05547 0.05905 0.06369 0.06481 0.06696 0.07219 0.07255 0.07387 0.08693 0.08745 0.10083 0.11674 0.12288 0.15571 0.15918 0.16025 0.16153 0.18035 0.22908 0.23689 0.24680 0.25235 0.26104 0.27446 0.28395 0.31471 0.34074 0.34151 0.34171 0.34176 0.34205 0.34258 0.34297 0.34331 0.34463 0.34770 0.34835 0.35345 0.36304 0.51865 RFO step: Lambda=-2.47238287D-06. 1 2 0.00099669 0.00000075 0.00000234 0.00000227 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 A39 A40 A41 A42 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 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 2.94823 2.98474 2.91243 2.08282 2.95115 2.98543 2.89972 2.08060 2.09119 2.08509 2.97313 2.08653 2.08955 2.09035 2.08531 2.58297 2.84126 2.06815 2.08731 2.09446 2.09596 1.75162 1.76041 2.05093 1.85111 1.99282 2.02144 1.74959 1.75068 2.04683 1.85721 1.99498 2.02763 1.63297 1.97778 1.97081 1.97867 1.96775 1.92211 1.79667 1.94934 1.92621 1.96549 1.94224 1.88396 1.79285 1.93019 1.94746 1.94177 1.96603 1.88552 1.85843 2.15973 2.25967 1.88269 2.17883 2.21478 1.95051 1.94248 1.94176 1.88542 1.88290 1.85687 1.01734 -1.03102 3.05141 -0.88073 -2.92909 1.15334 -3.09500 1.13983 -1.06093 -0.63504 -2.74801 1.43932 1.19052 -0.92245 -3.01831 -2.84534 1.32487 -0.77099 0.58150 -2.66191 -1.23765 1.80212 2.81513 -0.42829 -1.02326 1.02435 -3.05991 0.87819 2.92580 -1.15846 3.09022 -1.14535 1.05357 0.64838 -1.42517 2.75875 -1.16763 3.04202 0.94275 2.85343 0.77989 -1.31938 -0.58851 2.67174 1.22670 -1.79624 -2.81333 0.44693 -0.00846 2.05695 -2.10605 2.09346 -2.12432 -0.00413 -2.07160 -0.00619 2.11399 0.00535 3.02514 -3.02653 -0.00674 -3.07422 1.09930 -0.96828 -0.05923 -2.16890 2.04672 -0.00006 0.00052 -0.00024 -0.00013 -0.00004 0.00045 -0.00017 -0.00008 -0.00009 -0.00004 -0.00022 -0.00007 -0.00014 -0.00012 -0.00010 0.00031 0.00014 -0.00014 -0.00011 -0.00016 -0.00007 0.00001 0.00003 -0.00007 -0.00001 0.00005 -0.00001 0.00005 -0.00002 -0.00005 -0.00005 0.00001 0.00005 0.00003 0.00001 0.00002 -0.00002 0.00005 -0.00008 0.00001 -0.00001 -0.00001 0.00007 -0.00002 -0.00004 -0.00001 -0.00006 0.00003 0.00002 0.00005 -0.00003 -0.00007 0.00007 0.00000 0.00000 0.00006 -0.00005 0.00006 0.00013 -0.00006 -0.00010 -0.00005 0.00000 -0.00006 -0.00006 0.00002 -0.00007 -0.00006 0.00002 -0.00004 -0.00003 0.00005 0.00002 -0.00006 0.00000 0.00006 -0.00002 0.00004 0.00008 -0.00001 0.00006 0.00004 0.00005 0.00002 0.00003 -0.00004 -0.00003 0.00005 0.00007 -0.00001 0.00001 0.00003 -0.00005 0.00002 0.00005 -0.00003 -0.00006 -0.00005 0.00002 -0.00004 -0.00003 0.00003 -0.00007 -0.00007 0.00000 0.00003 -0.00005 0.00007 -0.00001 0.00008 0.00000 0.00002 -0.00005 -0.00003 0.00005 -0.00002 -0.00001 0.00004 -0.00003 -0.00001 -0.00003 0.00006 -0.00005 0.00004 0.00000 -0.00001 -0.00006 0.00001 0.00000 -0.00005 -0.00004 0.00019 -0.00001 0.00005 0.00008 0.00017 -0.00013 0.00002 -0.00003 0.00009 -0.00015 0.00004 0.00005 0.00004 0.00005 -0.00001 -0.00006 0.00007 0.00004 0.00006 0.00006 0.00026 -0.00028 0.00017 0.00001 -0.00016 0.00002 0.00022 -0.00014 0.00018 -0.00005 -0.00014 -0.00005 -0.00002 -0.00018 0.00002 -0.00007 0.00004 0.00017 0.00000 0.00004 0.00003 -0.00008 -0.00002 0.00003 0.00002 0.00001 0.00003 -0.00006 -0.00004 0.00004 0.00007 -0.00005 -0.00005 -0.00005 -0.00006 0.00009 -0.00006 -0.00005 0.00002 0.00009 0.00006 -0.00006 -0.00033 -0.00019 -0.00028 -0.00033 -0.00019 -0.00029 -0.00025 -0.00010 -0.00020 0.00015 0.00022 0.00014 -0.00006 0.00001 -0.00007 -0.00015 -0.00008 -0.00017 0.00035 -0.00021 0.00017 -0.00038 0.00037 -0.00019 0.00033 0.00010 0.00030 0.00030 0.00007 0.00027 0.00024 0.00001 0.00021 -0.00014 -0.00009 -0.00016 -0.00005 0.00000 -0.00008 0.00016 0.00021 0.00014 -0.00001 0.00040 0.00016 0.00057 -0.00010 0.00031 -0.00003 -0.00003 -0.00005 -0.00002 -0.00002 -0.00004 -0.00005 -0.00005 -0.00008 -0.00020 -0.00063 0.00040 -0.00002 0.00036 0.00033 0.00041 -0.00033 -0.00036 -0.00028 -0.00066 0.00210 -0.00077 -0.00040 -0.00033 0.00177 -0.00047 -0.00024 -0.00028 -0.00021 -0.00117 -0.00023 -0.00043 -0.00035 -0.00030 0.00068 0.00038 -0.00039 -0.00036 -0.00044 -0.00016 0.00007 -0.00011 -0.00092 -0.00012 0.00029 0.00071 0.00017 -0.00006 -0.00087 -0.00082 0.00005 0.00134 0.00040 0.00061 0.00000 0.00022 0.00010 -0.00107 0.00028 -0.00048 -0.00047 0.00098 0.00035 -0.00064 -0.00014 -0.00110 0.00006 0.00082 0.00083 -0.00046 -0.00039 0.00042 -0.00004 0.00032 0.00025 -0.00017 0.00029 0.00116 -0.00054 -0.00055 -0.00052 0.00009 -0.00072 -0.00135 -0.00040 -0.00058 -0.00122 -0.00027 -0.00083 -0.00146 -0.00051 0.00075 -0.00034 0.00109 0.00063 -0.00046 0.00097 0.00167 0.00058 0.00201 0.00138 0.00125 0.00137 0.00125 0.00057 0.00044 0.00020 0.00116 -0.00003 -0.00064 0.00033 -0.00087 0.00050 0.00146 0.00027 0.00003 -0.00034 0.00095 0.00025 -0.00012 0.00117 -0.00089 -0.00126 0.00003 0.00173 -0.00166 0.00167 -0.00171 0.00206 -0.00132 -0.00049 -0.00148 -0.00090 -0.00040 -0.00138 -0.00080 -0.00027 -0.00126 -0.00067 -0.00183 0.00168 -0.00173 0.00178 -0.00148 -0.00180 -0.00232 -0.00165 -0.00196 -0.00249 -0.00070 0.00229 -0.00078 -0.00035 -0.00025 0.00194 -0.00060 -0.00022 -0.00030 -0.00013 -0.00132 -0.00018 -0.00037 -0.00031 -0.00025 0.00067 0.00032 -0.00031 -0.00032 -0.00038 -0.00011 0.00032 -0.00039 -0.00074 -0.00011 0.00012 0.00073 0.00039 -0.00020 -0.00069 -0.00087 -0.00008 0.00129 0.00039 0.00043 0.00002 0.00014 0.00014 -0.00090 0.00028 -0.00044 -0.00044 0.00090 0.00033 -0.00061 -0.00012 -0.00109 0.00009 0.00076 0.00078 -0.00042 -0.00032 0.00036 -0.00011 0.00026 0.00018 -0.00010 0.00023 0.00112 -0.00052 -0.00046 -0.00046 0.00004 -0.00105 -0.00154 -0.00069 -0.00092 -0.00141 -0.00055 -0.00108 -0.00157 -0.00072 0.00090 -0.00012 0.00123 0.00056 -0.00046 0.00089 0.00152 0.00050 0.00185 0.00173 0.00105 0.00155 0.00086 0.00094 0.00025 0.00053 0.00126 0.00027 -0.00034 0.00040 -0.00060 0.00074 0.00147 0.00048 -0.00011 -0.00042 0.00079 0.00019 -0.00012 0.00110 -0.00074 -0.00105 0.00017 0.00172 -0.00126 0.00184 -0.00114 0.00196 -0.00102 -0.00052 -0.00151 -0.00095 -0.00041 -0.00140 -0.00084 -0.00032 -0.00131 -0.00074 -0.00203 0.00105 -0.00133 0.00175 -0.00112 -0.00147 -0.00191 -0.00198 -0.00233 -0.00276 2.94753 2.98703 2.91166 2.08247 2.95090 2.98737 2.89912 2.08039 2.09089 2.08496 2.97181 2.08635 2.08918 2.09004 2.08506 2.58364 2.84158 2.06784 2.08699 2.09408 2.09585 1.75194 1.76002 2.05019 1.85100 1.99294 2.02217 1.74997 1.75048 2.04614 1.85634 1.99490 2.02892 1.63336 1.97822 1.97084 1.97881 1.96789 1.92121 1.79695 1.94890 1.92577 1.96639 1.94257 1.88335 1.79273 1.92909 1.94755 1.94253 1.96681 1.88509 1.85811 2.16009 2.25956 1.88295 2.17901 2.21468 1.95074 1.94359 1.94124 1.88496 1.88244 1.85691 1.01629 -1.03256 3.05072 -0.88165 -2.93049 1.15279 -3.09608 1.13826 -1.06164 -0.63414 -2.74813 1.44054 1.19108 -0.92290 -3.01741 -2.84382 1.32537 -0.76914 0.58323 -2.66087 -1.23610 1.80298 2.81607 -0.42803 -1.02273 1.02561 -3.05964 0.87785 2.92620 -1.15906 3.09096 -1.14388 1.05405 0.64827 -1.42559 2.75954 -1.16743 3.04189 0.94384 2.85270 0.77884 -1.31921 -0.58680 2.67047 1.22853 -1.79738 -2.81137 0.44591 -0.00899 2.05544 -2.10700 2.09304 -2.12572 -0.00497 -2.07192 -0.00750 2.11325 0.00332 3.02619 -3.02786 -0.00499 -3.07535 1.09782 -0.97018 -0.06121 -2.17122 2.04395 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000519 0.000092 0.004089 0.000997 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.340246e-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 1 1 1 1 2 2 2 2 3 3 4 4 4 5 5 6 6 7 8 8 8 3 4 6 9 3 5 7 10 11 12 5 13 14 15 16 7 8 17 18 19 20 1.5601 1.5795 1.5412 1.1022 1.5617 1.5798 1.5345 1.101 1.1066 1.1034 1.5733 1.1041 1.1057 1.1062 1.1035 1.3668 1.5035 1.0944 1.1046 1.1083 1.1091 -DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001 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 A39 A40 A41 A42 3 3 3 4 4 6 3 3 3 5 5 7 1 1 1 2 2 11 1 1 1 5 5 13 2 2 2 4 4 15 1 1 7 2 2 6 6 6 6 18 18 19 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 4 6 9 6 9 9 5 7 10 7 10 10 2 11 12 11 12 12 5 13 14 13 14 14 4 15 16 15 16 16 7 8 8 6 17 17 18 19 20 19 20 20 100.3605 100.864 117.5097 106.0608 114.1799 115.8199 100.2439 100.3065 117.275 106.4101 114.3041 116.1748 93.5624 113.3185 112.9193 113.3695 112.7436 110.1287 102.9416 111.6889 110.3637 112.614 111.2824 107.9428 102.7225 110.5916 111.5812 111.2551 112.645 108.0321 106.48 123.7433 129.4695 107.8702 124.8379 126.8974 111.756 111.2957 111.2548 108.0264 107.8821 106.3907 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 4 4 4 6 6 6 9 9 9 3 3 3 6 6 6 9 9 9 3 3 4 4 9 9 5 5 5 7 7 7 10 10 10 3 3 3 7 7 7 10 10 10 3 3 5 5 10 10 1 1 1 13 13 13 14 14 14 1 1 8 8 1 1 1 7 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 2 11 12 2 11 12 2 11 12 5 13 14 5 13 14 5 13 14 7 8 7 8 7 8 1 11 12 1 11 12 1 11 12 4 15 16 4 15 16 4 15 16 6 17 6 17 6 17 2 15 16 2 15 16 2 15 16 2 17 2 17 18 19 20 18 19 58.2892 -59.073 174.8329 -50.4622 -167.8243 66.0816 -177.3304 65.3074 -60.7867 -36.3851 -157.4493 82.4668 68.2118 -52.8524 -172.9363 -163.0261 75.9096 -44.1743 33.3177 -152.5162 -70.9122 103.2539 161.295 -24.5389 -58.6285 58.6911 -175.3198 50.3164 167.636 -66.3748 177.0565 -65.6239 60.3653 37.1492 -81.6561 158.0646 -66.9001 174.2947 54.0153 163.4897 44.6845 -75.5948 -33.7194 153.0794 70.2845 -102.9167 -161.1918 25.607 -0.485 117.8545 -120.668 119.9461 -121.7144 -0.2369 -118.6942 -0.3547 121.1228 0.3065 173.3278 -173.4076 -0.3863 -176.14 62.985 -55.4781 -3.3937 -124.2687 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 96.0856 AuxInfo=1/0/N:8,5,4,7,3,6,2,1/CRV:4.3,6.3/rA:20CCCCCC3C3CHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s1;s2s6;s6;s1;s2;s3;s3;s4;s4;s5;s5;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.235970 0.000000 1.532445 1.531809 0.000000 1.543325 2.419098 2.372332 0.000000 2.420368 1.542822 2.373657 1.553705 0.000000 1.513879 2.296908 2.314383 2.469320 2.857442 0.000000 2.302687 1.510757 2.314877 2.862784 2.468002 1.342583 0.000000 2.634935 3.757569 3.681367 3.553526 4.195415 1.479786 2.551798 0.000000 1.090509 3.273515 2.227613 2.248541 3.417579 2.215418 3.261114 2.846640 0.000000 3.274434 1.090195 2.229787 3.416512 2.247710 3.253224 2.205837 4.664552 4.262154 0.000000 2.208404 2.207816 1.095971 2.621924 2.624243 3.324542 3.324562 4.664470 2.663230 2.666993 0.000000 2.211541 2.211410 1.097458 3.386259 3.387351 2.613584 2.613331 3.778957 2.623526 2.626146 1.786659 0.000000 2.211473 3.191227 3.343451 1.095338 2.208027 2.697545 3.236414 3.408662 2.748263 4.199322 3.705548 4.277671 0.000000 2.189540 3.151462 2.792158 1.095794 2.186123 3.437148 3.861605 4.470556 2.531780 4.026827 2.606536 3.817103 1.777791 0.000000 3.155067 2.189385 2.796172 2.185980 1.095737 3.858145 3.435044 5.231104 4.029642 2.532253 2.612626 3.821045 2.933088 2.302962 0.000000 3.189724 2.211056 3.343491 2.207950 1.095306 3.226003 2.693079 4.378170 4.198645 2.746758 3.707629 4.277164 2.365627 2.935107 1.778047 0.000000 3.357914 2.315745 3.313925 3.827410 3.244891 2.168206 1.078460 2.940637 4.272449 2.638361 4.308847 3.449452 4.046838 4.859154 4.184632 3.175230 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2.751830 0.000000 3.022581 4.449227 4.072551 4.191031 4.998952 2.167822 3.332718 1.108340 2.895360 5.361807 5.015776 3.978227 4.102859 4.966207 5.988018 5.319688 3.790069 1.790571 0.000000 2.972607 4.369508 4.348513 3.462680 4.375110 2.167917 3.298332 1.109134 3.055108 5.380648 5.200004 4.685331 2.942597 4.297065 5.409900 4.437986 3.726454 1.789574 1.775493 0.000000 3.4689943 1.9193475 1.7635978 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= 104 104 104 104 104 MxSgAt= 20 MxSgA2= 20. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 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= 2628 NPrTT= 13084 LenC2= 2609 LenP2D= 9834. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 1.90D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 104 104 104 104 104 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -311.363906655838 -311.420842924163 -0.056936268325 -311.569065119419 -0.148222195256 -311.569980039457 -0.000914920038 -311.571100599074 -0.001120559617 -311.571104827820 -0.000004228746 -311.571108858163 -0.000004030342 -311.571144559091 -0.000035700929 -311.571144753668 -0.000000194577 -311.571144729368 0.000000024301 -311.571144806263 -0.000000076895 -311.571144813620 -0.000000007357 -311.571144813657 -0.000000000037 -311.571144813653 0.000000000004 -311.571144814 14 3.104409683254e+02 -1.495183910968e+03 4.869885231720e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15924197. IVT= 52286 IEndB= 52286 NGot= 402653184 MDV= 387692369 LenX= 387692369 LenY= 387681112 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.25369105e-03 -1.48345602e-01 6.68101109e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.006994686 -0.003759521 0.013187798 0.004702265 0.019383633 0.003103431 0.010946294 -0.000968580 0.015843636 0.003170636 -0.007085203 -0.006503715 0.006798521 -0.003887640 -0.007950087 -0.015399173 -0.009754682 0.000503838 0.002942031 0.012900661 -0.007121108 -0.003259015 0.002550408 -0.003776685 -0.003394996 -0.007606639 0.001839010 0.006068348 0.005112422 -0.002268471 0.006764990 -0.002903311 0.003403018 -0.002051924 0.002219748 0.001659182 -0.003322852 -0.003946234 -0.002735449 0.001867320 -0.005838444 0.002495438 0.006830517 0.001219653 -0.000366911 0.000604508 0.002783787 -0.004589778 -0.002696860 0.007637055 -0.006766938 -0.004128680 0.004052218 -0.003318597 -0.005647713 -0.003633898 0.006248394 -0.003799531 -0.008475433 -0.002886005 0.019383633 0.006508391 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -311.577543578938 -311.577666821278 -0.000123242340 -311.577665899120 0.000000922158 -311.577667892281 -0.000001993161 -311.577722145621 -0.000054253339 -311.577722195095 -0.000000049475 -311.577722258680 -0.000000063584 -311.577722364776 -0.000000106096 -311.577722365397 -0.000000000622 -311.577722365467 -0.000000000070 -311.577722365465 0.000000000002 -311.577722365 11 3.098388748746e+02 -1.482396370826e+03 4.809748751406e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15923208. IVT= 52286 IEndB= 52286 NGot= 402653184 MDV= 387692369 LenX= 387692369 LenY= 387681112 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= 5460 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 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 -9.896226 -9.896030 -9.893180 -9.886878 -9.885843 -9.885157 -9.884007 -9.878387 -0.791595 -0.682144 -0.643644 -0.625708 -0.593878 -0.507166 -0.489275 -0.449841 -0.430219 -0.411664 -0.384255 -0.358577 -0.354188 -0.330720 -0.324671 -0.298257 -0.292413 -0.283140 -0.280765 -0.275945 -0.253763 -0.188397 -0.005101 0.091240 0.097566 0.111146 0.122610 0.124663 0.129899 0.139160 0.149574 0.157994 0.164416 0.176009 0.182340 0.185718 0.192492 0.211677 0.214486 0.228719 0.239504 0.249801 0.260286 0.269655 0.282028 0.295243 0.306677 0.314455 0.323932 0.355759 0.365633 0.385743 0.407299 0.424170 0.430133 0.441591 0.449962 0.455532 0.464052 0.490222 0.497958 0.528989 0.543243 0.556834 0.582015 0.664107 0.689554 0.743050 0.793008 0.906004 0.929074 0.951268 0.994687 1.001181 1.015607 1.070583 1.085470 1.091223 1.111739 1.134524 1.194838 1.201640 1.222630 1.234949 1.272421 1.323689 1.352373 1.454208 22.415654 22.564709 22.609297 22.614431 22.640740 22.670097 22.681402 22.741580 15.958381 15.959077 15.956295 15.958652 15.956358 15.958605 15.957216 15.955566 1.301360 1.443371 1.429174 1.416048 1.455797 1.374731 1.353595 1.059530 1.174914 1.010268 0.959119 1.039151 0.989636 1.188914 1.187878 1.220611 1.245991 1.251813 1.293707 1.295689 1.319055 1.248935 1.409063 1.044394 1.050314 1.058069 1.156333 1.028923 1.044943 1.218739 1.239104 1.039986 1.145105 1.225517 1.111599 1.122661 1.499622 1.109770 1.179382 1.355771 1.363841 1.132587 1.452231 1.511901 1.197923 1.289688 1.068209 1.304028 1.381260 1.765795 1.918446 1.515355 1.680288 1.965193 2.178079 1.997571 2.481048 2.009404 2.172769 2.163853 1.731916 2.098848 1.684178 2.229814 1.642071 2.664731 1.817539 2.187738 2.451438 3.172229 3.012551 2.975698 3.059141 3.128398 3.023758 2.992338 2.782911 2.717432 2.636395 2.693777 2.705607 2.723422 2.675338 2.634554 2.548209 2.776232 2.908244 2.822421 57.409291 57.417072 57.416734 57.413155 57.392051 57.369176 57.374109 57.390278 3.098388748746D+02 PT259.899S 2017-07-10T18:25:14.000+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 C C C C C C C C H H H H H H H H H H H H -0.316932 -0.203228 -0.537087 -0.479438 -0.464962 0.489008 -0.442507 -0.849293 0.251298 0.242539 0.215835 0.253164 0.223582 0.230644 0.225148 0.226197 0.254972 0.228810 0.226139 0.226110 0.00000 -9.88516 -9.88401 -9.87839 -0.79160 -0.68214 -0.64364 -0.62571 -0.59388 -0.50717 -0.48928 -0.44984 -0.43022 -0.41166 -0.38426 -0.35858 -0.35419 -0.33072 -0.32467 -0.29826 -0.29241 -0.28314 -0.28077 -0.27595 -0.25376 -0.18840 -0.00510 0.09124 0.09757 0.11115 0.12261 0.12466 0.12990 0.13916 0.14957 0.15799 0.16442 0.17601 0.18234 0.18572 0.19249 0.21168 0.21449 0.22872 0.23950 0.24980 0.26029 0.26965 0.28203 0.29524 0.30668 0.31445 0.32393 0.35576 0.36563 0.38574 0.40730 0.42417 0.43013 0.44159 0.44996 0.45553 0.46405 0.49022 0.49796 0.52899 0.54324 0.55683 0.58202 0.66411 0.68955 0.74305 0.79301 0.90600 0.92907 0.95127 0.99469 1.00118 1.01561 1.07058 1.08547 1.09122 1.11174 1.13452 1.19484 1.20164 1.22263 1.23495 1.27242 1.32369 1.35237 1.45421 22.41565 22.56471 22.60930 22.61443 22.64074 22.67010 22.68140 22.74158 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 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 -9.89623 -9.89603 -9.89318 -9.88688 -9.88584 -9.88516 -9.88401 -9.87839 -0.79160 -0.68214 -0.64364 -0.62571 -0.59388 -0.50717 -0.48928 -0.44984 -0.43022 -0.41166 -0.38426 -0.35858 -0.35419 -0.33072 -0.32467 -0.29826 -0.29241 -0.28314 -0.28077 -0.27595 -0.25376 -0.18840 -0.00510 0.09124 0.09757 0.11115 0.12261 0.12466 0.12990 0.13916 0.14957 0.15799 0.16442 0.17601 0.18234 0.18572 0.19249 0.21168 0.21449 0.22872 0.23950 0.24980 0.26029 0.26965 0.28203 0.29524 0.30668 0.31445 0.32393 0.35576 0.36563 0.38574 0.40730 0.42417 0.43013 0.44159 0.44996 0.45553 0.46405 0.49022 0.49796 0.52899 0.54324 0.55683 0.58202 0.66411 0.68955 0.74305 0.79301 0.90600 0.92907 0.95127 0.99469 1.00118 1.01561 1.07058 1.08547 1.09122 1.11174 1.13452 1.19484 1.20164 1.22263 1.23495 1.27242 1.32369 1.35237 1.45421 22.41565 22.56471 22.60930 22.61443 22.64074 22.67010 22.68140 22.74158 0.60042 0.00039 -0.00871 -0.00190 0.00035 0.00009 -0.00182 0.00013 -0.05988 -0.00298 -0.04660 0.06478 0.01536 0.03931 -0.03998 -0.03752 0.02204 -0.00087 -0.00265 -0.01220 0.00197 -0.01156 0.01567 -0.01420 0.00445 0.00136 -0.00111 0.00116 0.00212 0.00337 -0.00187 -0.01495 -0.03956 -0.00525 0.02483 -0.03354 0.00814 -0.04550 -0.00429 0.02801 0.01192 0.00940 0.00291 0.01156 -0.00588 -0.01153 -0.00529 0.00789 0.01731 -0.00243 -0.00800 0.00212 -0.00218 0.00477 -0.00438 0.00496 -0.00003 -0.00805 0.03949 -0.00372 -0.02487 -0.02849 0.03511 -0.02216 0.03110 -0.03907 0.01926 0.02867 0.01623 -0.02092 -0.02315 0.01465 0.00162 -0.02672 0.00465 0.00309 0.01774 0.01216 -0.03248 -0.01852 -0.05001 -0.01298 -0.04528 -0.04895 0.06782 0.05377 0.02496 0.02041 0.01389 -0.00185 -0.00375 -0.01107 -0.00242 -0.00308 0.04550 0.03032 -0.46815 -0.14646 -0.95425 -0.13230 0.14194 -0.49130 -1.28678 0.13614 0.43384 0.00029 -0.00622 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102 103 104 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.17438 0.81408 0.72408 0.63376 0.86129 0.88028 0.86054 0.07466 0.15385 0.13295 1.17439 0.81413 0.72820 0.58894 0.87264 0.89029 0.83526 0.09223 0.16992 0.03860 1.17439 0.81413 0.72940 0.63204 0.89313 0.85926 0.88005 0.22863 0.16931 0.12502 1.17436 0.81422 0.72554 0.62687 0.87331 0.87954 0.87934 0.17621 0.14809 0.16680 1.17437 0.81422 0.72598 0.62545 0.89640 0.83137 0.90334 0.19747 0.08479 0.19304 1.17447 0.81405 0.75644 0.36292 0.87921 0.86538 0.80518 -0.14877 -0.07775 0.09689 1.17443 0.81409 0.74491 0.56500 0.86167 0.89641 0.82971 0.11023 0.16651 0.25232 1.17420 0.81433 0.72242 0.73635 0.88677 0.92488 0.92017 0.17505 0.25428 0.23543 0.51848 0.24413 0.51893 0.24997 0.51561 0.27708 0.51451 0.24195 0.51604 0.26640 0.51569 0.26021 0.51576 0.26514 0.51601 0.26435 0.51489 0.24280 0.50956 0.26245 0.50768 0.26794 0.50731 0.26937 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C C C C H H H H H H H H H H H H -0.309870 -0.204600 -0.505349 -0.464284 -0.446441 0.471972 -0.415295 -0.843885 0.237391 0.231097 0.207316 0.243541 0.217563 0.224104 0.219108 0.219637 0.242308 0.227988 0.224381 0.223320 0.00000 2.11645612e-03 -1.78242936e-01 -4.31313494e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0054 -0.4530 -0.1096 0.4662 -47.9030 -49.2275 -49.8284 0.6889 0.8072 -1.2148 1.0833 -0.2412 -0.8421 0.6889 0.8072 -1.2148 0.9280 4.0296 -0.5843 0.7233 0.3616 0.2695 -0.8750 1.0514 -2.3729 0.8378 -641.9484 -303.6900 -242.2563 -7.4822 -3.0686 -2.1042 -7.2746 -8.5008 -0.3883 -156.8798 -148.4333 -88.4624 -5.6308 3.4652 -1.0514 0 -311.5777224 4.908E-9 2.08E-4 0.8054248,-0.1793533,-0.6260715,0.5121657,0.6000963,-0.9031545 C01 [X(C8H12)] 0.0021165 -0.1782429 -0.0431313 @ -0.000438093 0.000212765 0.000269773 -0.000152800 0.000437657 0.000247664 -0.000179793 -0.000027767 -0.000181009 0.000489684 0.000072575 -0.000499762 -0.000027694 -0.000617703 -0.000335529 0.000025269 -0.000414444 0.000250498 0.000420204 0.000197368 -0.000373629 -0.000179328 -0.000015882 0.000207481 0.000127100 0.000153816 0.000034396 0.000016456 -0.000110450 0.000103703 -0.000087734 0.000128714 0.000097155 0.000114555 -0.000046628 0.000048354 0.000038737 -0.000058889 0.000109409 -0.000122471 0.000060047 -0.000069712 -0.000112051 0.000118110 -0.000042475 0.000087983 -0.000021868 0.000078258 -0.000030376 -0.000080104 0.000152286 -0.000011480 -0.000118242 0.000085392 0.000002602 0.000041402 -0.000165915 0.000019232 0.000089524 -0.000016338 96.0856 AuxInfo=1/0/N:8,5,4,7,3,6,2,1/CRV:4.3,6.3/rA:20CCCCCC3C3CHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s1;s2s6;s6;s1;s2;s3;s3;s4;s4;s5;s5;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000136510 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H12)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 96.0856 0 1 AuxInfo=1/0/N:8,5,4,7,3,6,2,1/CRV:4.3,6.3/rA:20CCCCCC3C3CHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s1;s2s6;s6;s1;s2;s3;s3;s4;s4;s5;s5;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4221.inp" -scrdir="/scratch/" chk=000136510-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000136510 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000686 0.000203 0.012987 0.003581 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.442587e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 380.0049067085 104 240 104 30 30 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:8,5,4,7,3,6,2,1/CRV:4.3,6.3/rA:20CCCCCC3C3CHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s1;s2s6;s6;s1;s2;s3;s3;s4;s4;s5;s5;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.275004 0.000000 1.560136 1.561679 0.000000 1.579456 2.462909 2.411436 0.000000 2.466383 1.579820 2.410849 1.573311 0.000000 1.541193 2.347354 2.390749 2.493363 2.901700 0.000000 2.332112 1.534466 2.377163 2.884107 2.494020 1.366849 0.000000 2.685183 3.827691 3.800074 3.556937 4.225379 1.503532 2.596461 0.000000 1.102182 3.334942 2.288526 2.266186 3.462844 2.251617 3.311944 2.906851 0.000000 3.332437 1.101009 2.286252 3.460762 2.267124 3.324719 2.248840 4.761340 4.351634 0.000000 2.241747 2.243751 1.106611 2.651855 2.648226 3.401267 3.388742 4.779877 2.728510 2.728534 0.000000 2.234330 2.233526 1.103379 3.429647 3.428569 2.697451 2.683954 3.936602 2.695054 2.687454 1.811742 0.000000 2.236701 3.237992 3.385337 1.104146 2.242856 2.690317 3.241551 3.346565 2.740419 4.244414 3.742111 4.320605 0.000000 2.220995 3.217988 2.837593 1.105744 2.227299 3.468489 3.901751 4.475827 2.534956 4.100248 2.645769 3.866233 1.787191 0.000000 3.214823 2.224562 2.831835 2.227270 1.106167 3.917233 3.470388 5.280196 4.093580 2.543185 2.634449 3.859526 2.993507 2.375674 0.000000 3.246152 2.235175 3.385767 2.242750 1.103501 3.263503 2.701341 4.386194 4.251554 2.737805 3.737969 4.320901 2.422753 2.990194 1.788023 0.000000 3.402457 2.339021 3.402635 3.830801 3.240869 2.205055 1.094420 2.993317 4.344153 2.679586 4.394750 3.571444 4.021075 4.884743 4.189595 3.125913 0.000000 3.603585 4.240227 4.508659 4.359722 4.746993 2.170662 2.782640 1.104555 3.966053 5.026710 5.555435 4.563460 4.088604 5.364956 5.839838 4.709921 2.751830 0.000000 3.022582 4.449227 4.072552 4.191032 4.998953 2.167823 3.332718 1.108340 2.895361 5.361807 5.015776 3.978228 4.102859 4.966207 5.988018 5.319688 3.790069 1.790570 0.000000 2.972607 4.369507 4.348513 3.462681 4.375111 2.167917 3.298332 1.109134 3.055108 5.380648 5.200005 4.685331 2.942597 4.297065 5.409899 4.437985 3.726453 1.789573 1.775493 0.000000 C8H12 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 96.0856 AuxInfo=1/0/N:8,5,4,7,3,6,2,1/CRV:4.3,6.3/rA:20CCCCCC3C3CHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s1;s2s6;s6;s1;s2;s3;s3;s4;s4;s5;s5;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 3.4689945 1.9193476 1.7635978 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= 2628 NPrTT= 13084 LenC2= 2609 LenP2D= 9834. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 1.90D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 104 104 104 104 104 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -311.390127986966 -311.441937611967 -0.051809625000 -311.575824908808 -0.133887296842 -311.576103636177 -0.000278727368 -311.577502827772 -0.001399191595 -311.577684542472 -0.000181714700 -311.577696277420 -0.000011734949 -311.577724744847 -0.000028467427 -311.577724847771 -0.000000102924 -311.577724867590 -0.000000019819 -311.577724881501 -0.000000013911 -311.577724885950 -0.000000004449 -311.577724885973 -0.000000000023 -311.577724885977 -0.000000000004 -311.577724886 14 3.098388755907e+02 -1.482396397926e+03 4.809748907404e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=15923384. IVT= 52462 IEndB= 52462 NGot= 402653184 MDV= 387692193 LenX= 387692193 LenY= 387680936 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652876 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=15924637. 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 3.52D-15 1.59D-09 XBig12= 9.31D+01 4.82D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.52D-15 1.59D-09 XBig12= 1.70D+01 1.35D+00. 60 vectors produced by pass 2 Test12= 3.52D-15 1.59D-09 XBig12= 3.47D-02 2.09D-02. 60 vectors produced by pass 3 Test12= 3.52D-15 1.59D-09 XBig12= 7.26D-06 5.31D-04. 24 vectors produced by pass 4 Test12= 3.52D-15 1.59D-09 XBig12= 2.92D-10 1.80D-06. 3 vectors produced by pass 5 Test12= 3.52D-15 1.59D-09 XBig12= 9.64D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 267 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 87.498 3.621 78.373 1.034 3.200 68.988 137.635 15.717 142.421 5.481 13.051 113.232 (Enter /mnt/data/applications/G09/g09/l716.exe) PT420S 2017-07-10T18:27:20.000+02:00 -9.89623 -9.89603 -9.89318 -9.88688 -9.88584 -9.88516 -9.88400 -9.87839 -0.79160 -0.68214 -0.64364 -0.62571 -0.59388 -0.50717 -0.48928 -0.44984 -0.43022 -0.41166 -0.38426 -0.35857 -0.35418 -0.33072 -0.32467 -0.29826 -0.29242 -0.28314 -0.28076 -0.27594 -0.25376 -0.18840 -0.00510 0.09124 0.09757 0.11115 0.12261 0.12466 0.12990 0.13916 0.14958 0.15799 0.16441 0.17601 0.18234 0.18571 0.19249 0.21168 0.21449 0.22872 0.23950 0.24980 0.26028 0.26965 0.28203 0.29525 0.30668 0.31446 0.32394 0.35576 0.36564 0.38575 0.40731 0.42418 0.43013 0.44159 0.44996 0.45554 0.46405 0.49022 0.49795 0.52899 0.54325 0.55683 0.58202 0.66411 0.68954 0.74305 0.79300 0.90601 0.92907 0.95126 0.99469 1.00118 1.01561 1.07058 1.08547 1.09123 1.11174 1.13453 1.19484 1.20163 1.22263 1.23495 1.27243 1.32369 1.35236 1.45421 22.41565 22.56471 22.60930 22.61443 22.64074 22.67010 22.68140 22.74158 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 C C C C C C C C H H H H H H H H H H H H -0.309759 -0.204704 -0.505240 -0.464322 -0.446418 0.471869 -0.415228 -0.843873 0.237358 0.231105 0.207292 0.243514 0.217584 0.224106 0.219113 0.219636 0.242297 0.227984 0.224372 0.223314 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 C C C C C C C C -0.072402 0.026402 -0.054434 -0.022632 -0.007669 0.471869 -0.172931 -0.168203 0.00000 4.60544477e-03 1.78304760e-01 -4.26084848e-02 8.74979757e+01 3.62078638e+00 7.83734427e+01 1.03433999e+00 3.19996211e+00 6.89884490e+01 -0.0003 -0.0002 0.0003 8.6475 20.3924 31.2374 158.2248 177.3409 236.1251 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 158.2093 177.3394 236.1153 312.8330 405.1882 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