Gaussian 09 GINC-KIMIK2157 CBGUSER 000006749 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 152.1058 0 1 AuxInfo=1/0/N:11,12,7,8,10,9,3,4,6,5,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:20OOC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s1s3;s2s4;s3;s4;s5;s6;s7s10;s8s9;s7;s8;s9;s10;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6883.inp" -scrdir="/scratch/" chk=000006749.chk nprocshared=12 mem=21GB #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 000006749 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 (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 2 2 3 3 3 4 4 5 6 7 7 8 8 9 9 10 10 11 12 5 19 6 20 4 5 7 6 8 9 10 11 13 12 14 12 15 11 16 17 18 1.3659 0.9696 1.3658 0.9725 1.4153 1.4044 1.4043 1.4044 1.4044 1.3952 1.3952 1.3952 1.0862 1.3952 1.0878 1.3917 1.0867 1.3918 1.0869 1.0862 1.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 4 4 5 3 3 6 1 1 3 2 2 4 3 3 11 4 4 12 5 5 12 6 6 11 7 7 10 8 8 9 1 2 3 3 3 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 19 20 5 7 7 6 8 8 3 9 9 4 10 10 11 13 13 12 14 14 12 15 15 11 16 16 10 17 17 9 18 18 110.4172 109.2983 119.2742 119.276 121.4498 119.2783 119.2724 121.4493 121.3785 117.9373 120.6842 121.3756 117.9498 120.6746 120.6815 122.5173 116.7936 120.681 121.1439 118.1751 120.0393 120.3741 119.5866 120.047 120.8588 119.0941 120.0426 119.9737 119.9834 120.0489 119.9508 120.0003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 20 20 5 5 7 7 4 4 7 7 4 4 5 5 3 3 8 8 3 3 6 6 1 1 3 3 2 2 4 4 3 3 13 13 4 4 14 14 5 5 15 15 6 6 16 16 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 5 5 6 6 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 11 11 11 11 3 9 4 10 6 8 6 8 1 9 1 9 11 13 11 13 2 10 2 10 12 14 12 14 12 15 12 15 11 16 11 16 10 17 10 17 9 18 9 18 8 18 8 18 7 17 7 17 27.8311 -152.183 -179.9836 -0.0264 -179.9906 -0.0044 0.0138 180.0 179.9997 0.0141 -0.0048 -179.9904 -0.0188 -178.9895 179.9857 1.015 179.9516 -0.0044 -0.0343 -179.9904 -0.0098 -179.9969 179.9761 -0.0109 -179.9957 0.0126 -0.0096 179.9986 -179.9576 -0.0203 -0.0001 179.9372 0.0144 -179.7685 179.0421 -0.7408 0.0145 -179.9997 -179.9981 -0.0123 -0.0047 -179.9905 179.9871 0.0013 -0.0048 179.7781 -179.9432 -0.1604 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 111 120 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= 3916 NPrTT= 20376 LenC2= 3744 LenP2D= 13564. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 3.51D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.01373 0.01998 0.02000 0.02030 0.02089 0.02094 0.02096 0.02115 0.02139 0.02157 0.02168 0.02171 0.02172 0.02181 0.02185 0.02475 0.15371 0.15751 0.15992 0.16000 0.16002 0.16020 0.16211 0.17140 0.22071 0.22192 0.23061 0.23792 0.24294 0.24547 0.25192 0.25491 0.35085 0.35174 0.35202 0.35235 0.35253 0.35540 0.39137 0.41440 0.42180 0.42825 0.43030 0.44859 0.45580 0.45809 0.45941 0.46419 0.50572 0.51310 0.53062 0.53196 0.54968 RFO step: Lambda=-2.23052102D-08. 1 2 0.00074395 0.00000057 0.00000063 0.00000022 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2.65618 1.86764 2.65542 1.86924 2.73762 2.72725 2.71329 2.72040 2.70166 2.64195 2.64321 2.63803 2.07502 2.64248 2.06455 2.69136 2.06700 2.69683 2.07375 2.06901 2.06947 1.94641 1.93345 2.04991 2.08748 2.14580 2.05724 2.10412 2.12183 2.13303 2.03253 2.11762 2.01959 2.13932 2.12427 2.10309 2.11749 2.06260 2.09031 2.07350 2.11937 2.09439 2.07183 2.11697 2.08751 2.10464 2.09103 2.10677 2.09679 2.07963 2.11003 2.09645 2.07671 0.00465 -3.13730 -3.14045 0.00128 3.14102 -0.00067 -0.00073 3.14076 -3.14107 0.00089 0.00069 -3.14053 0.00051 -3.14055 -3.14125 0.00088 -3.14106 0.00040 0.00063 -3.14109 0.00002 -3.14157 3.14152 -0.00007 3.14147 0.00008 -0.00047 3.14133 -3.14157 -0.00001 0.00016 -3.14147 0.00007 -3.14151 3.14114 -0.00043 0.00044 -3.14135 -3.14116 0.00024 -0.00022 3.14156 3.14117 -0.00024 -0.00041 3.14117 3.14122 -0.00039 0.00007 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00001 -0.00001 0.00001 -0.00004 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00003 0.00000 0.00002 -0.00006 0.00009 0.00000 0.00006 0.00004 -0.00007 -0.00005 -0.00002 0.00000 -0.00007 0.00000 0.00005 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00012 0.00000 -0.00005 0.00005 0.00000 -0.00006 0.00002 0.00004 -0.00007 0.00003 0.00004 -0.00007 0.00004 0.00004 -0.00002 -0.00008 0.00010 0.00000 -0.00011 0.00011 -0.00003 0.00001 0.00001 -0.00002 -0.00004 0.00005 0.00001 0.00002 -0.00003 0.00001 0.00005 -0.00006 -0.00261 -0.00247 -0.00034 -0.00036 0.00027 0.00034 0.00041 0.00048 -0.00039 -0.00054 -0.00054 -0.00068 -0.00041 -0.00079 -0.00026 -0.00064 -0.00016 -0.00014 -0.00022 -0.00021 0.00006 0.00001 0.00013 0.00008 0.00020 0.00001 0.00033 0.00015 -0.00013 -0.00011 -0.00014 -0.00012 0.00012 -0.00007 0.00049 0.00030 -0.00028 -0.00018 -0.00023 -0.00012 0.00009 -0.00002 0.00028 0.00017 0.00015 0.00034 0.00013 0.00032 0.00008 -0.00002 0.00000 -0.00002 -0.00003 -0.00003 -0.00002 -0.00007 0.00001 -0.00004 0.00004 0.00000 -0.00003 0.00000 0.00000 0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00005 0.00001 -0.00006 0.00000 -0.00001 0.00001 0.00007 -0.00002 -0.00005 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00007 -0.00008 0.00002 0.00003 -0.00005 -0.00001 0.00000 0.00001 -0.00002 0.00003 -0.00001 0.00016 0.00009 -0.00063 -0.00049 0.00009 0.00011 0.00011 0.00013 -0.00014 -0.00006 -0.00015 -0.00008 0.00005 -0.00009 0.00006 -0.00007 0.00001 -0.00013 -0.00001 -0.00015 -0.00007 0.00002 -0.00005 0.00004 0.00004 0.00004 -0.00003 -0.00003 -0.00015 -0.00003 0.00000 0.00012 -0.00018 -0.00010 -0.00005 0.00003 -0.00003 0.00008 -0.00012 -0.00001 0.00008 -0.00003 0.00008 -0.00003 0.00016 0.00008 0.00004 -0.00004 0.00017 0.00000 -0.00001 0.00000 -0.00008 0.00006 -0.00001 0.00000 0.00005 -0.00010 -0.00001 -0.00002 -0.00003 -0.00007 0.00000 0.00008 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00019 0.00000 -0.00005 0.00005 0.00000 -0.00001 0.00003 -0.00002 -0.00007 0.00002 0.00005 -0.00001 0.00002 -0.00001 -0.00003 -0.00005 0.00009 -0.00001 -0.00009 0.00010 -0.00002 0.00009 -0.00007 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00003 -0.00001 0.00008 -0.00007 -0.00246 -0.00239 -0.00097 -0.00085 0.00036 0.00045 0.00052 0.00060 -0.00053 -0.00060 -0.00069 -0.00076 -0.00036 -0.00088 -0.00020 -0.00072 -0.00015 -0.00027 -0.00023 -0.00036 0.00000 0.00003 0.00008 0.00012 0.00024 0.00005 0.00031 0.00012 -0.00027 -0.00013 -0.00014 0.00000 -0.00006 -0.00017 0.00044 0.00033 -0.00031 -0.00009 -0.00035 -0.00013 0.00016 -0.00005 0.00036 0.00014 0.00031 0.00043 0.00017 0.00028 2.65635 1.86764 2.65542 1.86924 2.73754 2.72731 2.71327 2.72040 2.70171 2.64184 2.64320 2.63801 2.07499 2.64241 2.06455 2.69143 2.06699 2.69682 2.07374 2.06902 2.06947 1.94621 1.93345 2.04986 2.08753 2.14580 2.05723 2.10415 2.12181 2.13297 2.03255 2.11767 2.01959 2.13934 2.12426 2.10306 2.11744 2.06268 2.09031 2.07341 2.11947 2.09437 2.07191 2.11691 2.08752 2.10463 2.09104 2.10677 2.09681 2.07960 2.11002 2.09653 2.07664 0.00219 -3.13968 -3.14142 0.00043 3.14138 -0.00022 -0.00021 3.14136 3.14159 0.00029 0.00000 -3.14129 0.00015 -3.14143 -3.14145 0.00016 -3.14121 0.00013 0.00040 -3.14145 0.00002 -3.14153 -3.14159 0.00005 -3.14147 0.00013 -0.00016 3.14144 3.14134 -0.00015 0.00002 -3.14147 0.00000 3.14151 3.14158 -0.00010 0.00013 -3.14144 -3.14151 0.00011 -0.00006 3.14151 3.14152 -0.00009 -0.00009 3.14159 3.14140 -0.00011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000010 0.005520 0.000744 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.970531e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 2 3 3 3 4 4 5 6 7 7 8 8 9 9 10 10 11 12 5 19 6 20 4 5 7 6 8 9 10 11 13 12 14 12 15 11 16 17 18 1.4056 0.9883 1.4052 0.9892 1.4487 1.4432 1.4358 1.4396 1.4297 1.3981 1.3987 1.396 1.0981 1.3983 1.0925 1.4242 1.0938 1.4271 1.0974 1.0949 1.0951 -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 5 6 4 4 5 3 3 6 1 1 3 2 2 4 3 3 11 4 4 12 5 5 12 6 6 11 7 7 10 8 8 9 1 2 3 3 3 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 19 20 5 7 7 6 8 8 3 9 9 4 10 10 11 13 13 12 14 14 12 15 15 11 16 16 10 17 17 9 18 18 111.5208 110.7784 117.4512 119.6037 122.9451 117.8712 120.557 121.5718 122.2138 116.4555 121.3307 115.7141 122.574 121.7119 120.4985 121.3235 118.178 119.766 118.8029 121.4311 119.9995 118.707 121.2935 119.6056 120.5871 119.8074 120.7091 120.1371 119.1538 120.8955 120.1177 118.9868 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 19 19 20 20 5 5 7 7 4 4 7 7 4 4 5 5 3 3 8 8 3 3 6 6 1 1 3 3 2 2 4 4 3 3 13 13 4 4 14 14 5 5 15 15 6 6 16 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:11,12,7,8,10,9,3,4,6,5,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:20OOC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s1s3;s2s4;s3;s4;s5;s6;s7s10;s8s9;s7;s8;s9;s10;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.079401 0.000000 2.415689 3.693985 0.000000 3.694081 2.415554 1.415307 0.000000 1.365904 4.848006 1.404369 2.432940 0.000000 4.848184 1.365792 2.432987 1.404365 3.712145 0.000000 2.848463 4.154028 1.404318 2.432917 2.449967 2.788850 0.000000 4.153998 2.848358 2.432914 1.404367 2.788713 2.449999 3.712064 0.000000 2.365974 5.068125 2.432793 2.808620 1.395172 4.212914 3.723808 2.414075 0.000000 5.068204 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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 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 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 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 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 1.13222 0.85952 0.94552 0.88209 1.20525 1.01691 1.26639 0.41515 0.21295 0.47438 1.13222 0.85952 0.94520 0.88148 1.01665 1.15960 1.31042 0.20585 0.38666 0.51824 1.17421 0.81378 0.75310 0.39357 0.92497 0.93325 0.81350 -0.09818 -0.23110 0.22290 1.17421 0.81378 0.75514 0.39340 0.91535 0.93958 0.81565 -0.10398 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-1220.9595 -800.8805 -79.6487 -10.7370 -5.6749 -9.4953 -10.6819 0.8303 0.9528 -367.2299 -273.6474 -179.4909 -9.3893 -11.2946 12.7690 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:11,12,7,8,10,9,3,4,6,5,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:20OOC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s1s3;s2s4;s3;s4;s5;s6;s7s10;s8s9;s7;s8;s9;s10;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.174025 0.000000 2.494248 3.730863 0.000000 3.782336 2.408796 1.448687 0.000000 1.405593 4.880351 1.443200 2.471670 0.000000 4.966462 1.405190 2.474052 1.439573 3.779744 0.000000 2.973379 4.235245 1.435811 2.493054 2.529468 2.831057 0.000000 4.244821 2.798190 2.499703 1.429657 2.841256 2.504275 3.803946 0.000000 2.383520 5.067299 2.477030 2.839462 1.398057 4.278740 3.803177 2.455383 0.000000 5.208857 2.459138 2.853493 2.479043 4.295959 1.398724 2.453604 3.787355 5.136830 0.000000 4.368272 3.749877 2.458624 2.860507 3.795680 2.442402 1.395987 4.290159 4.935443 1.427103 0.000000 3.700900 4.196434 2.860580 2.446276 2.444180 3.773031 4.296005 1.398340 1.424205 4.925319 5.127886 0.000000 2.691254 5.333061 2.215066 3.498616 2.804846 3.928520 1.098052 4.708675 4.195534 3.435779 2.145268 4.971679 0.000000 5.337300 2.431128 3.480098 2.177741 3.933699 2.723073 4.668850 1.092511 3.453633 4.117490 4.912531 2.177670 5.647533 0.000000 2.567117 6.137685 3.457600 3.933196 2.149424 5.372337 4.676452 3.450013 1.093807 6.200689 5.900637 2.200702 4.885356 4.365973 0.000000 6.283257 2.724205 3.950815 3.474321 5.393339 2.173193 3.441633 4.675396 6.208392 1.097381 2.190391 5.902783 4.328243 4.821101 7.280513 0.000000 5.034937 4.634823 3.452875 3.955309 4.688987 3.427711 2.163861 5.384966 5.915968 2.181223 1.094875 6.199609 2.464296 5.988010 6.830353 2.505972 0.000000 4.559800 4.847393 3.955570 3.442610 3.427323 4.665868 5.391091 2.165970 2.176992 5.903968 6.198985 1.095117 6.049593 2.517606 2.523161 6.831660 7.277731 0.000000 0.988313 6.273085 2.555354 3.985300 1.992900 4.957417 2.513221 4.734244 3.229598 4.927971 3.875739 4.431524 1.923303 5.811872 3.540759 5.949502 4.373840 5.375227 0.000000 6.940906 0.989160 4.454007 3.256424 5.708145 1.984737 4.704094 3.783452 6.005190 2.521965 3.938457 5.180920 5.780904 3.390019 7.085413 2.361230 4.650258 5.833409 6.937733 0.000000 1.5183667 0.8889066 0.5606702 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= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 20376 LenC2= 3737 LenP2D= 13479. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 3.41D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -535.409656677880 -535.485567517030 -0.075910839150 -535.602605930606 -0.117038413576 -535.608601837358 -0.005995906752 -535.613231609914 -0.004629772556 -535.614473112863 -0.001241502949 -535.614538511289 -0.000065398427 -535.614542439583 -0.000003928294 -535.614466406936 0.000076032647 -535.614466595217 -0.000000188281 -535.614466540017 0.000000055200 -535.614466669206 -0.000000129189 -535.614466670619 -0.000000001412 -535.614466671006 -0.000000000388 -535.614466671029 -0.000000000023 -535.614466671032 -0.000000000003 -535.614466671 16 5.338577145505e+02 -2.554759654509e+03 8.329006970398e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44760720. IVT= 76526 IEndB= 76526 NGot= 2818572288 MDV= 2775097177 LenX= 2775097177 LenY= 2775078240 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.05941031e+00 -4.72930461e-01 2.87704714e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.025097493 -0.010906153 -0.003926015 -0.007729381 0.032445961 0.000030837 0.007810518 -0.010234899 0.000391965 -0.003215680 0.018820513 0.000063594 -0.013809110 0.026137670 0.001768377 0.018784819 -0.026921100 0.000113367 0.013638315 -0.020275438 -0.000118983 -0.008496835 0.024245057 0.000004865 -0.015123262 -0.014485196 -0.002008352 0.006812717 0.006752847 -0.000059505 -0.012922776 -0.015938667 0.000855178 0.014673167 0.013705300 -0.001404143 -0.005352269 -0.005491280 -0.001393423 0.006194071 0.001075658 0.000125687 -0.005228933 -0.003958672 0.000468604 0.008023988 0.001527440 -0.000062286 0.002615353 -0.005163603 -0.000113251 -0.002771303 0.004919172 0.000109514 0.006371338 -0.016722291 0.005172017 0.014822757 0.000467682 -0.000018049 0.032445961 0.011418528 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -535.627317180640 -535.627339166226 -0.000021985586 -535.627350871825 -0.000011705599 -535.627350460519 0.000000411306 -535.627351132260 -0.000000671741 -535.627351142843 -0.000000010583 -535.627351175552 -0.000000032709 -535.627351176063 -0.000000000511 -535.627351176092 -0.000000000029 -535.627351176099 -0.000000000007 -535.627351176 10 5.330097932740e+02 -2.532412033556e+03 8.222907910131e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44760720. IVT= 76526 IEndB= 76526 NGot= 2818572288 MDV= 2775097177 LenX= 2775097177 LenY= 2775078240 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 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 -18.801774 -18.793246 -9.975996 -9.968004 -9.925636 -9.921348 -9.917339 -9.914240 -9.914174 -9.905722 -9.901052 -9.897330 -0.979931 -0.971629 -0.795420 -0.748986 -0.698586 -0.680914 -0.654298 -0.581969 -0.573405 -0.545511 -0.514538 -0.486253 -0.454290 -0.437897 -0.434643 -0.400893 -0.388928 -0.376282 -0.363869 -0.351114 -0.347654 -0.330446 -0.328575 -0.303419 -0.294934 -0.293208 -0.282930 -0.227785 -0.218269 -0.177607 -0.065094 -0.045933 0.003118 0.023545 0.027434 0.048112 0.091653 0.112545 0.120780 0.140631 0.146106 0.149046 0.157997 0.172589 0.187777 0.206644 0.219755 0.230075 0.247318 0.259836 0.260311 0.261560 0.272871 0.294712 0.306586 0.327097 0.339131 0.342166 0.345975 0.357566 0.359588 0.367500 0.381051 0.382429 0.395123 0.399806 0.404418 0.410261 0.416406 0.420581 0.426768 0.453138 0.476353 0.489930 0.497204 0.507898 0.537596 0.557126 0.580100 0.595396 0.622984 0.639648 0.647655 0.693352 0.699223 0.708429 0.726354 0.730006 0.781987 0.794255 0.805218 0.866122 0.903544 0.911066 0.947152 0.956327 0.981567 1.000024 1.006245 1.036077 1.065743 1.101400 1.150393 1.164921 1.180314 1.194839 1.262091 1.293357 1.419933 1.452507 1.705982 1.725665 22.235655 22.481909 22.554152 22.568628 22.605913 22.648036 22.685557 22.702523 22.756176 22.787044 41.507130 41.521329 29.116875 29.116846 15.955793 15.956034 15.953554 15.953178 15.955889 15.954772 15.954816 15.955938 15.954516 15.954408 2.578307 2.575855 1.562066 1.542718 1.768435 1.636816 1.730705 1.573848 1.597558 1.666542 1.614823 1.522676 1.313979 1.391176 1.604316 1.331276 1.490024 1.150422 1.411293 1.369084 1.545470 1.851093 1.895604 1.844103 1.671010 1.822449 1.189752 1.218056 1.707464 1.545356 1.563481 1.427553 1.657701 1.465980 1.613289 1.679397 1.488219 1.653672 1.362083 1.950404 1.510063 1.178393 1.589093 1.733691 1.774781 1.608719 1.049717 1.370757 1.367814 1.296491 1.265859 1.440962 1.423885 1.296780 1.376347 2.051755 1.748561 1.919633 1.426234 1.894659 1.436118 1.331134 1.584050 1.686976 2.390154 1.531813 2.135056 1.988634 2.279547 1.510769 1.506648 1.993780 2.318377 1.900940 1.550056 2.569275 1.946304 1.593465 2.629045 2.118263 2.590210 3.227671 2.776184 2.666913 2.594322 2.831673 2.596616 2.648258 1.970899 2.537989 2.195488 3.027978 2.798488 3.129462 2.959076 2.948795 2.829832 2.902903 2.648196 2.963251 2.695871 2.774660 2.647627 2.709974 2.962134 2.995142 2.792750 2.727595 2.859184 2.875602 5.065959 5.054590 57.411326 57.405636 57.403951 57.402688 57.408766 57.401764 57.402637 57.398207 57.390028 57.377102 105.845948 105.845533 5.330097932740D+02 PT890.300S 2017-04-14T10:45:24.000+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 O O C C C C C C C C C C H H H H H H H H -0.410390 -0.415836 0.300005 0.236417 0.122507 0.201277 -0.435019 -0.421261 -0.379352 -0.477360 -0.250812 -0.197033 0.200373 0.267518 0.254078 0.218808 0.231688 0.235077 0.355791 0.363525 0.00000 -9.92135 -9.91734 -9.91424 -9.91417 -9.90572 -9.90105 -9.89733 -0.97993 -0.97163 -0.79542 -0.74899 -0.69859 -0.68091 -0.65430 -0.58197 -0.57341 -0.54551 -0.51454 -0.48625 -0.45429 -0.43790 -0.43464 -0.40089 -0.38893 -0.37628 -0.36387 -0.35111 -0.34765 -0.33045 -0.32858 -0.30342 -0.29493 -0.29321 -0.28293 -0.22779 -0.21827 -0.17761 -0.06509 -0.04593 0.00312 0.02354 0.02743 0.04811 0.09165 0.11255 0.12078 0.14063 0.14611 0.14905 0.15800 0.17259 0.18778 0.20664 0.21975 0.23008 0.24732 0.25984 0.26031 0.26156 0.27287 0.29471 0.30659 0.32710 0.33913 0.34217 0.34598 0.35757 0.35959 0.36750 0.38105 0.38243 0.39512 0.39981 0.40442 0.41026 0.41641 0.42058 0.42677 0.45314 0.47635 0.48993 0.49720 0.50790 0.53760 0.55713 0.58010 0.59540 0.62298 0.63965 0.64766 0.69335 0.69922 0.70843 0.72635 0.73001 0.78199 0.79425 0.80522 0.86612 0.90354 0.91107 0.94715 0.95633 0.98157 1.00002 1.00625 1.03608 1.06574 1.10140 1.15039 1.16492 1.18031 1.19484 1.26209 1.29336 1.41993 1.45251 1.70598 1.72566 22.23566 22.48191 22.55415 22.56863 22.60591 22.64804 22.68556 22.70252 22.75618 22.78704 41.50713 41.52133 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 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 -18.80177 -18.79325 -9.97600 -9.96800 -9.92564 -9.92135 -9.91734 -9.91424 -9.91417 -9.90572 -9.90105 -9.89733 -0.97993 -0.97163 -0.79542 -0.74899 -0.69859 -0.68091 -0.65430 -0.58197 -0.57341 -0.54551 -0.51454 -0.48625 -0.45429 -0.43790 -0.43464 -0.40089 -0.38893 -0.37628 -0.36387 -0.35111 -0.34765 -0.33045 -0.32858 -0.30342 -0.29493 -0.29321 -0.28293 -0.22779 -0.21827 -0.17761 -0.06509 -0.04593 0.00312 0.02354 0.02743 0.04811 0.09165 0.11255 0.12078 0.14063 0.14611 0.14905 0.15800 0.17259 0.18778 0.20664 0.21975 0.23008 0.24732 0.25984 0.26031 0.26156 0.27287 0.29471 0.30659 0.32710 0.33913 0.34217 0.34598 0.35757 0.35959 0.36750 0.38105 0.38243 0.39512 0.39981 0.40442 0.41026 0.41641 0.42058 0.42677 0.45314 0.47635 0.48993 0.49720 0.50790 0.53760 0.55713 0.58010 0.59540 0.62298 0.63965 0.64766 0.69335 0.69922 0.70843 0.72635 0.73001 0.78199 0.79425 0.80522 0.86612 0.90354 0.91107 0.94715 0.95633 0.98157 1.00002 1.00625 1.03608 1.06574 1.10140 1.15039 1.16492 1.18031 1.19484 1.26209 1.29336 1.41993 1.45251 1.70598 1.72566 22.23566 22.48191 22.55415 22.56863 22.60591 22.64804 22.68556 22.70252 22.75618 22.78704 41.50713 41.52133 0.00002 0.58056 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00257 -0.12652 0.01987 -0.01362 0.02273 -0.00126 0.01670 0.00296 0.00275 -0.01633 -0.00717 0.00290 -0.00272 -0.00350 0.02423 -0.00195 0.00579 0.00011 0.00079 -0.00666 0.00034 -0.00964 0.03725 0.01846 0.00091 0.02172 0.00013 0.00000 -0.00003 0.00004 0.00005 -0.00004 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-0.24531 0.23070 1.17431 0.81382 0.75214 0.46138 0.89833 0.92276 0.80001 -0.10887 -0.14985 0.22526 1.17444 0.81389 0.77136 0.33799 0.88635 0.83178 0.81205 0.01291 0.04315 0.20731 1.17445 0.81385 0.77342 0.34240 0.90958 0.81394 0.80344 -0.04139 0.04201 0.20335 1.17432 0.81411 0.74445 0.53623 0.91909 0.91198 0.79842 0.13573 0.08210 0.27531 1.17434 0.81406 0.74908 0.55007 0.92704 0.92773 0.77109 0.08997 0.16138 0.24300 1.17433 0.81413 0.74920 0.54275 0.94350 0.90107 0.78776 0.16309 0.04375 0.25414 1.17430 0.81417 0.74258 0.53688 0.92365 0.90106 0.81732 0.17198 0.06857 0.28376 1.17440 0.81414 0.75390 0.52510 0.92125 0.92567 0.75861 0.02598 0.10292 0.23924 1.17441 0.81415 0.75481 0.52176 0.92540 0.92845 0.75112 -0.01976 0.09802 0.24860 0.51832 0.29653 0.51269 0.21396 0.51120 0.23869 0.51300 0.26612 0.51605 0.25691 0.51603 0.25444 0.48514 0.16001 0.48312 0.15603 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O C C C C C C C C C C H H H H H H H H -0.424227 -0.438275 0.321952 0.210716 0.108780 0.164972 -0.391732 -0.407764 -0.373738 -0.434283 -0.241214 -0.196950 0.185142 0.273345 0.250117 0.220883 0.227047 0.229527 0.354848 0.360856 0.00000 1.13698493e+00 -5.03603578e-01 -3.15171966e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8899 -1.2800 -0.0080 3.1607 -58.9109 -60.3044 -75.0936 -1.7748 -0.1226 -0.2736 5.8587 4.4652 -10.3239 -1.7748 -0.1226 -0.2736 72.7807 -22.1314 -4.5415 -9.2853 23.0994 -2.4184 -0.7187 1.0247 -0.6698 -0.1061 -1261.6585 -821.0318 -81.4234 -2.9942 6.2343 3.7776 3.5395 8.4869 7.7362 -364.1828 -284.7697 -189.4620 1.9315 1.9940 10.7090 0 -535.6273512 6.677E-9 2.25E-5 4.3558217,3.3197812,-7.675603,-1.3194971,-0.0911464,-0.2033806 C01 [X(C10H8O2)] 1.1369849 -0.5036036 -0.0031517 @ -0.000057309 -0.000059088 -0.000002559 0.000008252 -0.000003236 -0.000017984 0.000028004 0.000005597 -0.000003522 -0.000006449 -0.000038183 0.000006486 0.000035077 0.000102688 -0.000000372 -0.000009526 0.000000875 -0.000000241 -0.000001304 -0.000012829 -0.000005193 -0.000026760 0.000013999 0.000005836 -0.000005708 -0.000060425 0.000002758 0.000000859 -0.000002806 -0.000007828 -0.000010659 0.000003776 0.000003697 0.000041007 0.000028527 0.000003950 -0.000007013 0.000014138 0.000003094 0.000010997 -0.000005261 -0.000002192 0.000004880 0.000016754 0.000001310 -0.000006519 -0.000008033 -0.000002876 -0.000002161 -0.000001726 0.000000956 -0.000000960 -0.000002318 0.000002030 0.000006878 0.000014593 -0.000002492 -0.000001587 -0.000007042 0.000015143 152.1058 AuxInfo=1/0/N:11,12,7,8,10,9,3,4,6,5,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:20OOC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s1s3;s2s4;s3;s4;s5;s6;s7s10;s8s9;s7;s8;s9;s10;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2157 CBGUSER 000006749 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C10H8O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:11,12,7,8,10,9,3,4,6,5,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:20OOC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s1s3;s2s4;s3;s4;s5;s6;s7s10;s8s9;s7;s8;s9;s10;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8283.inp" -scrdir="/scratch/" chk=000006749-Freq.chk nprocshared=12 mem=21GB #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 000006749 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 (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| 0.000208 0.000049 0.009203 0.001652 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.022907e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 641.4840853088 136 320 136 42 42 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 0 152.1058 AuxInfo=1/0/N:11,12,7,8,10,9,3,4,6,5,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:20OOC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s1s3;s2s4;s3;s4;s5;s6;s7s10;s8s9;s7;s8;s9;s10;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.174025 0.000000 2.494248 3.730863 0.000000 3.782336 2.408797 1.448687 0.000000 1.405593 4.880351 1.443199 2.471670 0.000000 4.966462 1.405190 2.474052 1.439573 3.779743 0.000000 2.973379 4.235245 1.435811 2.493055 2.529467 2.831057 0.000000 4.244821 2.798191 2.499703 1.429657 2.841256 2.504275 3.803947 0.000000 2.383520 5.067300 2.477030 2.839462 1.398057 4.278740 3.803177 2.455383 0.000000 5.208857 2.459138 2.853493 2.479043 4.295958 1.398724 2.453604 3.787355 5.136830 0.000000 4.368272 3.749877 2.458624 2.860507 3.795679 2.442402 1.395987 4.290159 4.935443 1.427103 0.000000 3.700901 4.196434 2.860580 2.446275 2.444180 3.773030 4.296005 1.398339 1.424205 4.925318 5.127886 0.000000 2.691254 5.333061 2.215066 3.498616 2.804846 3.928520 1.098051 4.708675 4.195534 3.435779 2.145268 4.971680 0.000000 5.337300 2.431128 3.480098 2.177741 3.933698 2.723073 4.668850 1.092511 3.453633 4.117490 4.912531 2.177670 5.647533 0.000000 2.567118 6.137686 3.457599 3.933196 2.149425 5.372337 4.676452 3.450013 1.093807 6.200689 5.900637 2.200703 4.885357 4.365973 0.000000 6.283258 2.724205 3.950816 3.474321 5.393339 2.173193 3.441634 4.675397 6.208392 1.097382 2.190392 5.902783 4.328244 4.821101 7.280513 0.000000 5.034937 4.634822 3.452876 3.955310 4.688987 3.427710 2.163861 5.384967 5.915968 2.181223 1.094875 6.199610 2.464296 5.988009 6.830354 2.505972 0.000000 4.559800 4.847393 3.955570 3.442609 3.427323 4.665868 5.391091 2.165970 2.176993 5.903968 6.198985 1.095117 6.049593 2.517606 2.523162 6.831660 7.277731 0.000000 0.988314 6.273085 2.555354 3.985300 1.992901 4.957416 2.513220 4.734245 3.229598 4.927970 3.875738 4.431524 1.923302 5.811872 3.540760 5.949502 4.373840 5.375228 0.000000 6.940906 0.989160 4.454008 3.256424 5.708145 1.984737 4.704095 3.783453 6.005190 2.521966 3.938457 5.180920 5.780904 3.390019 7.085414 2.361230 4.650258 5.833409 6.937733 0.000000 C10H8O2 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 0 152.1058 AuxInfo=1/0/N:11,12,7,8,10,9,3,4,6,5,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:20OOC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s1s3;s2s4;s3;s4;s5;s6;s7s10;s8s9;s7;s8;s9;s10;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; 1.5183666 0.8889066 0.5606702 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= 3916 NPrTT= 20376 LenC2= 3737 LenP2D= 13479. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 3.41D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -535.436458950760 -535.488586339039 -0.052127388279 -535.609625991872 -0.121039652833 -535.619425258275 -0.009799266403 -535.625540292381 -0.006115034106 -535.627204340364 -0.001664047983 -535.627279385781 -0.000075045416 -535.627284367705 -0.000004981924 -535.627347870293 -0.000063502588 -535.627348004438 -0.000000134145 -535.627347988111 0.000000016327 -535.627348086020 -0.000000097909 -535.627348087832 -0.000000001812 -535.627348087900 -0.000000000068 -535.627348087928 -0.000000000028 -535.627348087924 0.000000000004 -535.627348088 16 5.330098238396e+02 -2.532412046976e+03 8.222907897401e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760944. IVT= 76750 IEndB= 76750 NGot= 2818572288 MDV= 2775096953 LenX= 2775096953 LenY= 2775078016 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= 9316 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= 2818571948 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44690260. 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= 9316 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= 6.27D-15 1.59D-09 XBig12= 4.65D+02 1.27D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.27D-15 1.59D-09 XBig12= 8.20D+01 1.63D+00. 60 vectors produced by pass 2 Test12= 6.27D-15 1.59D-09 XBig12= 6.84D-01 1.03D-01. 60 vectors produced by pass 3 Test12= 6.27D-15 1.59D-09 XBig12= 3.33D-04 2.12D-03. 46 vectors produced by pass 4 Test12= 6.27D-15 1.59D-09 XBig12= 6.38D-08 3.25D-05. 11 vectors produced by pass 5 Test12= 6.27D-15 1.59D-09 XBig12= 3.73D-12 2.16D-07. 2 vectors produced by pass 6 Test12= 6.27D-15 1.59D-09 XBig12= 1.82D-15 8.18D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 299 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.597 12.078 142.681 -0.002 -0.009 45.239 343.724 18.740 331.275 -0.018 -0.012 65.490 (Enter /mnt/data/applications/G09/g09/l716.exe) PT545.100S 2017-04-14T10:46:24.000+02:00 -18.80177 -18.79324 -9.97600 -9.96801 -9.92565 -9.92136 -9.91733 -9.91424 -9.91417 -9.90571 -9.90104 -9.89733 -0.97993 -0.97163 -0.79542 -0.74898 -0.69859 -0.68092 -0.65430 -0.58197 -0.57340 -0.54551 -0.51454 -0.48625 -0.45429 -0.43789 -0.43464 -0.40089 -0.38893 -0.37628 -0.36387 -0.35111 -0.34765 -0.33044 -0.32857 -0.30342 -0.29493 -0.29321 -0.28293 -0.22779 -0.21827 -0.17761 -0.06509 -0.04594 0.00312 0.02355 0.02743 0.04811 0.09165 0.11254 0.12078 0.14063 0.14611 0.14905 0.15800 0.17259 0.18777 0.20664 0.21976 0.23007 0.24733 0.25985 0.26027 0.26156 0.27287 0.29471 0.30658 0.32712 0.33914 0.34216 0.34599 0.35757 0.35959 0.36753 0.38111 0.38244 0.39513 0.39979 0.40442 0.41029 0.41641 0.42059 0.42677 0.45317 0.47635 0.48994 0.49724 0.50791 0.53761 0.55711 0.58013 0.59545 0.62300 0.63965 0.64767 0.69335 0.69922 0.70843 0.72636 0.73000 0.78195 0.79426 0.80520 0.86611 0.90353 0.91106 0.94714 0.95632 0.98155 1.00000 1.00622 1.03607 1.06574 1.10133 1.15034 1.16491 1.18026 1.19482 1.26208 1.29335 1.41994 1.45250 1.70599 1.72568 22.23565 22.48191 22.55415 22.56863 22.60591 22.64804 22.68555 22.70252 22.75618 22.78704 41.50713 41.52132 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 O O C C C C C C C C C C H H H H H H H H -0.424236 -0.438287 0.321758 0.210660 0.108876 0.165083 -0.391638 -0.407743 -0.373720 -0.434301 -0.241202 -0.196941 0.185126 0.273320 0.250118 0.220876 0.227037 0.229516 0.354848 0.360850 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.069389 -0.077437 0.321758 0.210660 0.108876 0.165083 -0.206512 -0.134423 -0.123602 -0.213425 -0.014165 0.032575 0.00000 1.08468189e+00 6.08262086e-01 -1.86462161e-03 1.58596806e+02 1.20780598e+01 1.42680877e+02 -1.95377639e-03 -8.79664359e-03 4.52387980e+01 -10.3757 -8.5520 -0.0008 -0.0005 0.0004 7.8242 78.7612 170.9501 183.0180 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 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