Gaussian 09 GINC-KIMIK2132 CBGUSER 000050657 EM64L-G09RevD.01 16-May-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 144.0838 0 1 AuxInfo=1/0/N:7,8,4,6,10,9,5,11,2,3,1/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:19OOO1CC3C3C3C3C3C3C3HHHHHHHH/rB:;;;s1s4;s5;s4;s6;s1s8;s7;s2s3s10;s4;s4;s6;s7;s8;s9;s10;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9726.inp" -scrdir="/scratch/" chk=000050657.chk nprocshared=8 mem=31GB #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 000050657 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 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 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 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 (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 1 1 2 2 3 4 4 4 4 5 6 6 7 7 8 8 9 10 10 5 9 11 19 11 5 7 12 13 6 8 14 10 15 9 16 17 11 18 1.3414 1.3589 1.3558 0.981 1.2216 1.5094 1.5049 1.0973 1.0974 1.3482 1.4154 1.0804 1.34 1.0875 1.3755 1.0804 1.0802 1.4777 1.0844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 11 5 5 5 7 7 12 1 1 4 5 5 8 4 4 10 6 6 9 1 1 8 7 7 11 2 2 3 1 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 9 19 7 12 13 12 13 13 4 6 6 8 14 14 10 15 15 9 16 16 8 17 17 11 18 18 3 10 10 105.084 111.9477 114.236 109.4789 107.9135 107.9723 110.7164 106.2264 114.7603 113.3497 131.8899 104.8864 127.6608 127.4528 123.3197 116.1975 120.4817 106.1132 127.6067 126.2801 110.5668 115.6411 133.7922 119.8456 121.7669 118.3862 123.7207 111.1048 125.1745 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 5 5 19 19 7 7 12 12 13 13 5 5 12 12 13 13 1 1 4 4 5 5 14 14 4 4 15 15 6 6 16 16 7 7 18 18 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 5 5 9 9 11 11 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 4 6 8 17 3 10 1 6 1 6 1 6 10 15 10 15 10 15 8 14 8 14 9 16 9 16 11 18 11 18 1 17 1 17 2 3 2 3 -179.9902 -0.0089 0.0131 -179.9937 -0.0066 -179.9953 124.1631 -55.8137 2.9547 -177.0222 -112.2489 67.7743 116.5855 -63.7947 -121.3766 58.2433 -5.4796 174.1403 0.0015 179.9408 179.9786 -0.0821 0.0066 179.9853 -179.9329 0.0458 -179.7543 -0.1709 0.6414 -179.7751 -0.0124 179.9961 -179.9915 0.017 -179.8395 0.172 0.563 -179.4255 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 96 114 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 19 19 19 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= 3403 NPrTT= 17646 LenC2= 3132 LenP2D= 11112. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 2.37D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00225 0.01059 0.01589 0.01694 0.02026 0.02103 0.02277 0.02362 0.02376 0.02838 0.03465 0.04701 0.04954 0.06127 0.06410 0.09979 0.12723 0.14231 0.15806 0.15943 0.16009 0.16015 0.16105 0.20890 0.21382 0.22035 0.22136 0.22894 0.25045 0.25319 0.30021 0.31892 0.33171 0.33658 0.33982 0.34274 0.35137 0.35512 0.35960 0.35972 0.36290 0.37667 0.44999 0.46813 0.50700 0.51199 0.54287 0.57041 0.57703 0.92357 RFO step: Lambda=-1.67707531D-07. 1 2 3 0.00153439 0.00000150 0.00000000 0.00000094 0.00000016 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.67328 2.66322 2.65937 1.88099 2.37326 2.84336 2.85397 2.09728 2.09262 2.61923 2.74131 2.05667 2.57256 2.07832 2.61281 2.05636 2.05249 2.79510 2.06918 1.86241 1.89990 1.95662 1.87923 1.93524 1.90471 1.92577 1.85882 2.02824 1.90653 2.34822 1.87304 2.19525 2.21490 2.17373 2.04429 2.06515 1.86623 2.21375 2.20321 1.91656 2.01824 2.34838 2.11053 2.13537 2.03728 2.12635 1.93124 2.22559 3.12138 -0.00204 0.00392 -3.13987 -0.00200 3.14125 2.63490 -0.53077 0.53973 -2.62594 -1.48736 1.63015 2.20572 -0.94273 -1.99720 1.13754 0.03951 -3.10894 -0.00048 3.14126 -3.11920 0.02254 0.00287 -3.13930 -3.13887 0.00214 3.12429 -0.01782 -0.01037 3.13070 -0.00420 3.14017 3.13796 -0.00085 -3.13384 0.00953 0.00825 -3.13157 0.00002 -0.00004 0.00005 -0.00002 -0.00022 0.00002 0.00001 0.00000 0.00000 -0.00004 0.00004 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00004 0.00000 0.00002 0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00005 -0.00001 0.00006 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00004 -0.00005 0.00001 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00005 0.00001 0.00003 -0.00001 -0.00006 -0.00003 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00007 -0.00001 0.00002 0.00013 0.00000 0.00003 0.00000 -0.00004 0.00007 -0.00006 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00009 0.00001 -0.00005 -0.00014 -0.00015 0.00007 -0.00003 0.00001 -0.00001 0.00013 0.00007 0.00002 -0.00008 -0.00001 -0.00001 0.00001 0.00000 0.00009 -0.00009 0.00002 -0.00001 -0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00007 -0.00006 -0.00005 0.00005 0.00000 0.00026 -0.00015 -0.00027 -0.00002 0.00010 -0.00005 -0.00329 -0.00275 -0.00326 -0.00272 -0.00344 -0.00289 -0.00035 -0.00005 -0.00036 -0.00006 -0.00020 0.00010 0.00049 0.00029 -0.00003 -0.00023 -0.00064 -0.00027 -0.00044 -0.00007 0.00025 0.00024 -0.00005 -0.00007 0.00056 0.00024 0.00020 -0.00012 0.00000 -0.00017 0.00001 -0.00015 -0.00002 -0.00001 0.00007 -0.00004 -0.00027 0.00011 -0.00001 -0.00006 0.00002 -0.00020 0.00007 -0.00001 -0.00004 -0.00002 -0.00001 -0.00002 -0.00001 0.00011 -0.00003 0.00008 0.00019 0.00003 -0.00016 0.00002 0.00009 0.00005 -0.00004 -0.00013 -0.00004 0.00017 0.00005 -0.00003 -0.00003 -0.00002 -0.00019 0.00021 -0.00001 0.00002 0.00000 -0.00008 -0.00005 0.00014 0.00003 -0.00020 0.00017 0.00009 -0.00010 0.00001 -0.00015 -0.00047 -0.00012 0.00018 -0.00018 0.00008 0.00216 0.00258 0.00214 0.00256 0.00227 0.00269 -0.00191 -0.00199 -0.00203 -0.00212 -0.00200 -0.00208 0.00085 0.00013 0.00045 -0.00027 -0.00091 -0.00043 -0.00018 0.00030 0.00007 0.00009 0.00016 0.00018 0.00063 0.00025 0.00015 -0.00023 -0.00020 0.00007 -0.00022 0.00005 -0.00002 0.00006 0.00005 -0.00002 -0.00014 0.00011 0.00002 -0.00006 -0.00002 -0.00013 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00003 0.00005 -0.00012 -0.00010 0.00000 0.00010 0.00004 0.00009 -0.00005 -0.00002 0.00008 0.00004 -0.00003 -0.00001 -0.00003 -0.00010 0.00012 0.00000 0.00001 -0.00001 -0.00006 -0.00009 0.00015 0.00002 -0.00013 0.00010 0.00003 -0.00005 0.00001 0.00011 -0.00062 -0.00039 0.00017 -0.00007 0.00003 -0.00113 -0.00017 -0.00112 -0.00016 -0.00117 -0.00021 -0.00226 -0.00204 -0.00239 -0.00218 -0.00220 -0.00199 0.00134 0.00042 0.00042 -0.00050 -0.00155 -0.00070 -0.00062 0.00023 0.00032 0.00033 0.00011 0.00011 0.00119 0.00049 0.00035 -0.00035 -0.00021 -0.00010 -0.00021 -0.00010 2.67327 2.66328 2.65943 1.88097 2.37311 2.84348 2.85399 2.09722 2.09260 2.61910 2.74132 2.05666 2.57254 2.07830 2.61279 2.05635 2.05249 2.79512 2.06916 1.86244 1.89995 1.95650 1.87913 1.93524 1.90481 1.92581 1.85891 2.02819 1.90651 2.34831 1.87309 2.19521 2.21488 2.17370 2.04419 2.06528 1.86623 2.21376 2.20320 1.91650 2.01816 2.34853 2.11056 2.13525 2.03738 2.12639 1.93119 2.22561 3.12149 -0.00266 0.00353 -3.13970 -0.00207 3.14128 2.63377 -0.53094 0.53861 -2.62610 -1.48853 1.62995 2.20346 -0.94477 -1.99959 1.13536 0.03731 -3.11092 0.00085 -3.14151 -3.11877 0.02205 0.00132 -3.14000 -3.13949 0.00237 3.12462 -0.01749 -0.01027 3.13081 -0.00301 3.14066 3.13831 -0.00121 -3.13404 0.00943 0.00804 -3.13167 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000219 0.000032 0.006051 0.001535 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.907314e-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 1 1 2 2 3 4 4 4 4 5 6 6 7 7 8 8 9 10 10 5 9 11 19 11 5 7 12 13 6 8 14 10 15 9 16 17 11 18 1.4146 1.4093 1.4073 0.9954 1.2559 1.5046 1.5103 1.1098 1.1074 1.386 1.4506 1.0883 1.3613 1.0998 1.3826 1.0882 1.0861 1.4791 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 5 11 5 5 5 7 7 12 1 1 4 5 5 8 4 4 10 6 6 9 1 1 8 7 7 11 2 2 3 1 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 9 19 7 12 13 12 13 13 4 6 6 8 14 14 10 15 15 9 16 16 8 17 17 11 18 18 3 10 10 106.7085 108.856 112.1061 107.672 110.881 109.1319 110.3384 106.5024 116.2097 109.2359 134.5432 107.3175 125.7783 126.9042 124.5453 117.129 118.3246 106.927 126.8386 126.2345 109.8106 115.6368 134.5525 120.9245 122.3479 116.7275 121.8311 110.6519 127.517 -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 = 0.0|-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 9 9 5 5 19 19 7 7 12 12 13 13 5 5 12 12 13 13 1 1 4 4 5 5 14 14 4 4 15 15 6 6 16 16 7 7 18 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 5 5 9 9 11 11 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 4 6 8 17 3 10 1 6 1 6 1 6 10 15 10 15 10 15 8 14 8 14 9 16 9 16 11 18 11 18 1 17 1 17 2 3 2 178.8419 -0.1168 0.2245 -179.9012 -0.1143 179.9805 150.9689 -30.4106 30.924 -150.4555 -85.2195 93.401 126.3782 -54.0144 -114.4313 65.1761 2.2637 -178.1289 -0.0277 -180.0192 -178.7168 1.2917 0.1644 -179.8686 -179.8442 0.1228 179.0087 -1.0211 -0.5944 179.3758 -0.2406 179.9183 179.7921 -0.0489 -179.5556 0.5461 0.4726 -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 = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.0838 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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 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 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 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 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 1.13230 0.85931 0.96018 0.85436 1.05431 1.22424 1.19258 0.16332 0.33474 0.40097 1.13229 0.85943 0.95206 0.86871 1.03621 1.23430 1.20744 0.23031 0.47525 0.41314 1.13246 0.85923 0.97380 0.83358 1.27082 1.06409 1.07001 0.44254 0.38183 0.20410 1.17417 0.81418 0.72393 0.69301 0.87360 0.91264 0.93475 0.08460 0.18175 0.18629 1.17433 0.81404 0.77066 0.28254 0.81077 0.91380 0.85092 -0.09479 -0.04003 0.16839 1.17424 0.81419 0.74634 0.50627 0.91000 0.92674 0.84721 0.12180 0.12175 0.24238 1.17450 0.81402 0.76805 0.47431 0.88985 0.71953 0.95937 0.00274 0.16754 0.10704 1.17433 0.81423 0.75544 0.46279 0.89544 0.93471 0.82059 0.05395 0.14302 0.21277 1.17436 0.81417 0.77045 0.44151 0.86402 0.83189 0.88988 0.12676 0.07258 0.22651 1.17436 0.81412 0.75855 0.49762 0.88884 0.80548 0.94304 0.06910 0.23310 0.15378 1.17455 0.81402 0.80983 0.18376 0.86303 0.75904 0.86251 0.12791 0.15839 0.08485 0.50869 0.24891 0.51374 0.25354 0.51324 0.21549 0.51426 0.20294 0.51416 0.22660 0.51469 0.22461 0.51511 0.22258 0.47854 0.14230 -0.7320 0.3780 1.6191 1.8166 -54.5293 -60.6306 -68.5507 0.1127 5.4542 0.8059 6.7075 0.6063 -7.3138 0.1127 5.4542 0.8059 33.1671 6.4666 3.3868 0.2074 26.5779 -3.5994 -14.7889 -5.6496 0.9363 0.1671 -2171.2073 -282.6375 -218.9577 95.3510 77.1778 -9.2572 4.7582 9.7653 -0.1017 -481.7605 -589.4351 -88.5083 7.1036 -8.9230 -0.8207 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.0838 AuxInfo=1/0/N:7,8,4,6,10,9,5,11,2,3,1/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:19OOO1CC3C3C3C3C3C3C3HHHHHHHH/rB:;;;s1s4;s5;s4;s6;s1s8;s7;s2s3s10;s4;s4;s6;s7;s8;s9;s10;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 7.263940 0.000000 6.508209 2.328502 0.000000 2.478976 4.913977 4.458734 0.000000 1.414641 5.933468 5.219483 1.504643 0.000000 2.283478 6.159448 5.328060 2.666603 1.386037 0.000000 3.735269 3.650932 2.948551 1.510257 2.501027 3.134155 0.000000 2.284439 7.609653 6.691073 3.780627 2.285269 1.450639 4.485122 0.000000 1.409317 8.146818 7.267848 3.668785 2.265779 2.276837 4.723845 1.382641 0.000000 4.913510 2.374117 2.455090 2.542800 3.628848 4.099300 1.361340 5.526387 5.882314 0.000000 6.167098 1.407278 1.255873 3.896333 4.842584 5.082565 2.471956 6.517806 7.031209 1.479104 0.000000 2.551317 5.521317 4.927548 1.109831 2.123565 3.439336 2.147390 4.323437 3.900231 3.214092 4.471788 0.000000 2.972150 4.890667 4.956930 1.107367 2.162862 3.227001 2.160943 4.297495 4.150811 2.668727 4.143580 1.776567 0.000000 3.333829 5.549310 4.741920 3.083667 2.206686 1.088344 3.065331 2.277040 3.330618 3.771879 4.535792 4.007119 3.583329 0.000000 3.968249 4.028327 2.630157 2.237238 2.818499 3.236388 1.099800 4.493455 4.807352 2.117440 2.660357 2.615096 3.132352 3.119682 0.000000 3.335187 8.290780 7.321644 4.812276 3.338051 2.276263 5.380844 1.088179 2.207826 6.350528 7.225408 5.394301 5.305801 2.756598 5.309422 0.000000 2.119062 9.190335 8.292200 4.569568 3.267069 3.355997 5.711960 2.280021 1.086133 6.895038 8.068849 4.631196 4.997993 4.393875 5.777347 2.789773 0.000000 5.185999 2.491067 3.374129 2.821758 3.975777 4.517996 2.155764 5.908344 6.198283 1.094961 2.200790 3.524099 2.489361 4.241336 3.111279 6.748227 7.181254 0.000000 8.080966 0.995377 2.394611 5.770482 6.734841 6.872408 4.414498 8.312763 8.916285 3.236622 1.968919 6.344030 5.833410 6.189165 4.605226 8.936637 9.969517 3.476436 0.000000 3.4724679 0.4006617 0.3824035 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= 125 125 125 125 125 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3403 NPrTT= 17646 LenC2= 3116 LenP2D= 11011. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 2.39D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 123 123 123 123 123 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -534.380112580494 -534.353378648055 0.026733932439 -534.526300291301 -0.172921643246 -534.494145904945 0.032154386356 -534.591248022702 -0.097102117756 -534.606100482349 -0.014852459647 -534.606684079611 -0.000583597262 -534.606793493301 -0.000109413690 -534.606797611489 -0.000004118187 -534.606805379068 -0.000007767579 -534.606804986749 0.000000392319 -534.606805531216 -0.000000544467 -534.606805543477 -0.000000012261 -534.606805551593 -0.000000008116 -534.606805553897 -0.000000002304 -534.606805553906 -0.000000000010 -534.606805553909 -0.000000000002 -534.606805554 17 5.330328492408e+02 -2.352149900565e+03 7.336654879846e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33104109. IVT= 67980 IEndB= 67980 NGot= 4160749568 MDV= 4128669588 LenX= 4128669588 LenY= 4128653271 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.88006767e-01 1.48730705e-01 6.36987149e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.015194218 -0.027999559 -0.013085037 0.017691762 0.005762726 0.029447075 0.009105240 0.005149826 -0.052923570 -0.000894244 0.001798024 0.005317809 0.076093378 -0.034116209 0.016123611 0.006678532 0.028092861 0.009007050 -0.019939287 -0.005125417 -0.000819078 -0.022484996 0.012575413 -0.005360738 -0.044880698 0.014139414 -0.013669661 0.013413099 0.005355139 0.003805480 -0.027675369 -0.011968416 0.026540442 -0.005201737 -0.004955374 -0.002960311 0.004511145 -0.001152963 0.005892650 0.003839955 0.001528820 0.001267188 0.002200301 0.002382004 -0.007422299 -0.003172195 0.003874113 -0.000302627 -0.004465003 0.000740763 -0.001378659 0.001565817 0.000386642 0.007016698 0.008808517 0.003532195 -0.006496021 0.076093378 0.018381175 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -534.623017948729 -534.623070540135 -0.000052591406 -534.623070186567 0.000000353568 -534.623046537895 0.000023648672 -534.623046063819 0.000000474076 -534.623046720995 -0.000000657176 -534.623046714004 0.000000006990 -534.623046722899 -0.000000008894 -534.623046723492 -0.000000000593 -534.623046723585 -0.000000000093 -534.623046723579 0.000000000006 -534.623046723571 0.000000000008 -534.623046724 12 5.321542664041e+02 -2.328806191778e+03 7.225729338325e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33104109. IVT= 67980 IEndB= 67980 NGot= 4160749568 MDV= 4128669588 LenX= 4128669588 LenY= 4128653271 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= 8001 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 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 -18.830896 -18.811692 -18.765346 -10.039739 -9.967017 -9.955363 -9.941362 -9.933197 -9.929120 -9.913043 -9.910882 -1.017657 -1.014836 -0.934557 -0.762824 -0.731559 -0.708475 -0.649981 -0.593120 -0.546536 -0.511090 -0.502956 -0.482746 -0.459282 -0.426149 -0.413308 -0.406628 -0.395972 -0.381465 -0.373197 -0.367600 -0.354176 -0.344770 -0.332247 -0.322827 -0.278208 -0.255746 -0.251788 -0.235925 -0.206402 -0.096564 -0.036936 0.017029 0.019708 0.039870 0.072234 0.085856 0.110852 0.112770 0.117882 0.127467 0.135731 0.143384 0.153833 0.163299 0.178383 0.203512 0.209167 0.218691 0.255148 0.257662 0.262532 0.273777 0.287104 0.294371 0.315543 0.325100 0.328048 0.344031 0.355452 0.357601 0.364427 0.375786 0.393150 0.405063 0.410386 0.420485 0.431226 0.433537 0.451916 0.475758 0.489033 0.546789 0.570641 0.583799 0.609893 0.626703 0.627194 0.651882 0.682910 0.732213 0.746053 0.757421 0.772571 0.790710 0.813396 0.824691 0.860310 0.891224 0.899778 0.915725 0.935549 0.965601 1.010739 1.058471 1.115628 1.132194 1.221241 1.252115 1.309863 1.352333 1.361083 1.555703 1.698480 1.704075 22.285695 22.387849 22.437313 22.485329 22.578050 22.634060 22.689157 22.710672 41.450884 41.496418 41.532219 29.116040 29.116274 29.117405 15.958126 15.956970 15.956817 15.956159 15.956001 15.954761 15.956003 15.955005 2.488961 2.508129 2.849360 1.551556 1.789464 1.678116 1.737118 1.734357 1.650100 1.664471 1.427842 1.233230 1.484294 1.601624 1.358485 1.929745 1.566705 1.613075 1.461767 1.577656 1.438515 1.622301 1.870841 2.208498 2.277348 1.497101 1.551521 2.436572 1.268821 1.821473 1.813922 1.759509 1.705261 1.574691 1.992816 1.272043 1.140509 1.246198 1.222435 1.528070 1.882132 1.668329 2.086209 1.116512 1.616715 1.339367 1.303365 1.322505 1.391917 1.764284 1.412981 1.587050 1.453743 1.403623 1.546185 1.762476 1.609107 1.464400 1.546818 1.622807 1.593232 1.611269 2.111993 2.000468 1.765386 2.158364 2.024883 1.578892 1.680052 2.418127 2.559745 3.062373 2.225976 2.239822 2.400977 3.032763 2.337911 2.723994 2.400066 2.545207 2.740931 2.766598 2.645859 2.746262 2.728126 2.719795 2.931376 2.812211 2.993785 2.751672 2.785313 3.033941 2.637175 2.759828 2.709257 2.707137 2.742318 2.785991 2.757588 2.741405 2.785140 4.861581 5.353022 5.154571 57.407276 57.402614 57.402683 57.392937 57.405470 57.390966 57.392508 57.384715 105.854956 105.845153 105.842381 5.321542664041D+02 PT805.300S 2017-05-16T13:43:40.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O C C C C C C C C H H H H H H H H -0.176303 -0.409142 -0.232456 -0.578923 0.349374 -0.410934 -0.076959 -0.267269 -0.212114 -0.337995 0.162122 0.242396 0.232721 0.271263 0.282807 0.259246 0.260700 0.262307 0.379159 0.00000 -9.95536 -9.94136 -9.93320 -9.92912 -9.91304 -9.91088 -1.01766 -1.01484 -0.93456 -0.76282 -0.73156 -0.70847 -0.64998 -0.59312 -0.54654 -0.51109 -0.50296 -0.48275 -0.45928 -0.42615 -0.41331 -0.40663 -0.39597 -0.38146 -0.37320 -0.36760 -0.35418 -0.34477 -0.33225 -0.32283 -0.27821 -0.25575 -0.25179 -0.23593 -0.20640 -0.09656 -0.03694 0.01703 0.01971 0.03987 0.07223 0.08586 0.11085 0.11277 0.11788 0.12747 0.13573 0.14338 0.15383 0.16330 0.17838 0.20351 0.20917 0.21869 0.25515 0.25766 0.26253 0.27378 0.28710 0.29437 0.31554 0.32510 0.32805 0.34403 0.35545 0.35760 0.36443 0.37579 0.39315 0.40506 0.41039 0.42049 0.43123 0.43354 0.45192 0.47576 0.48903 0.54679 0.57064 0.58380 0.60989 0.62670 0.62719 0.65188 0.68291 0.73221 0.74605 0.75742 0.77257 0.79071 0.81340 0.82469 0.86031 0.89122 0.89978 0.91572 0.93555 0.96560 1.01074 1.05847 1.11563 1.13219 1.22124 1.25212 1.30986 1.35233 1.36108 1.55570 1.69848 1.70407 22.28569 22.38785 22.43731 22.48533 22.57805 22.63406 22.68916 22.71067 41.45088 41.49642 41.53222 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 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 -18.83090 -18.81169 -18.76535 -10.03974 -9.96702 -9.95536 -9.94136 -9.93320 -9.92912 -9.91304 -9.91088 -1.01766 -1.01484 -0.93456 -0.76282 -0.73156 -0.70847 -0.64998 -0.59312 -0.54654 -0.51109 -0.50296 -0.48275 -0.45928 -0.42615 -0.41331 -0.40663 -0.39597 -0.38146 -0.37320 -0.36760 -0.35418 -0.34477 -0.33225 -0.32283 -0.27821 -0.25575 -0.25179 -0.23593 -0.20640 -0.09656 -0.03694 0.01703 0.01971 0.03987 0.07223 0.08586 0.11085 0.11277 0.11788 0.12747 0.13573 0.14338 0.15383 0.16330 0.17838 0.20351 0.20917 0.21869 0.25515 0.25766 0.26253 0.27378 0.28710 0.29437 0.31554 0.32510 0.32805 0.34403 0.35545 0.35760 0.36443 0.37579 0.39315 0.40506 0.41039 0.42049 0.43123 0.43354 0.45192 0.47576 0.48903 0.54679 0.57064 0.58380 0.60989 0.62670 0.62719 0.65188 0.68291 0.73221 0.74605 0.75742 0.77257 0.79071 0.81340 0.82469 0.86031 0.89122 0.89978 0.91572 0.93555 0.96560 1.01074 1.05847 1.11563 1.13219 1.22124 1.25212 1.30986 1.35233 1.36108 1.55570 1.69848 1.70407 22.28569 22.38785 22.43731 22.48533 22.57805 22.63406 22.68916 22.71067 41.45088 41.49642 41.53222 0.58055 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.12100 0.00077 0.00006 0.01724 0.04979 -0.00020 0.00428 -0.00952 -0.00417 0.02339 -0.02837 0.01856 -0.00811 0.00001 -0.00808 -0.00296 0.00193 -0.00129 -0.00353 -0.00921 -0.00398 0.00059 0.00877 0.03772 0.00077 -0.00175 0.00058 -0.00098 -0.00035 -0.00300 -0.00004 0.00276 0.00423 0.00356 -0.06298 0.00097 0.00754 0.00292 -0.00116 -0.00135 0.01221 -0.00745 -0.02024 0.00751 0.01921 0.00435 0.00205 -0.00330 -0.00663 0.01224 0.00696 -0.00485 -0.00780 0.00493 0.00518 -0.00086 -0.01874 -0.00237 -0.00048 -0.00352 0.00343 0.00649 0.00372 -0.00121 -0.00956 0.00016 -0.00457 -0.00330 -0.00106 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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 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 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 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 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 1.13241 0.85927 0.95907 0.89096 1.00275 1.20256 1.21065 0.17468 0.35588 0.45046 1.13238 0.85936 0.95522 0.89286 1.01867 1.23533 1.18512 0.24345 0.48605 0.42031 1.13254 0.85916 0.97754 0.85033 1.26946 1.05098 1.05274 0.45161 0.36854 0.23581 1.17419 0.81421 0.72437 0.69021 0.86443 0.90854 0.93787 0.08220 0.15894 0.19172 1.17447 0.81410 0.77027 0.33335 0.76710 0.88815 0.85814 -0.10375 -0.04786 0.22171 1.17433 0.81421 0.74766 0.53770 0.90845 0.91590 0.81342 0.10262 0.11947 0.25726 1.17452 0.81405 0.76681 0.49250 0.88715 0.72762 0.93631 0.00537 0.16689 0.10266 1.17437 0.81426 0.75513 0.47936 0.88849 0.93344 0.80366 0.02316 0.12034 0.26499 1.17446 0.81419 0.77229 0.45948 0.86521 0.82414 0.85232 0.10944 0.06221 0.24157 1.17439 0.81414 0.75812 0.50825 0.88452 0.80302 0.93198 0.05459 0.23167 0.15059 1.17467 0.81401 0.80999 0.22965 0.84701 0.76038 0.82672 0.12548 0.16491 0.07939 0.50150 0.25544 0.50837 0.24757 0.51044 0.22531 0.50833 0.21586 0.51040 0.23627 0.51043 0.23003 0.50969 0.22939 0.47364 0.14791 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O C C C C C C C C H H H H H H H H -0.238670 -0.428761 -0.248699 -0.546684 0.324321 -0.391018 -0.073889 -0.257209 -0.175314 -0.311283 0.167787 0.243060 0.244057 0.264253 0.275811 0.253338 0.259534 0.260916 0.378450 0.00000 -3.50731873e-01 9.01198214e-03 4.92788331e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8915 0.0229 1.2525 1.5376 -55.3464 -61.2642 -69.3877 -1.8069 4.9571 0.8001 6.6530 0.7352 -7.3883 -1.8069 4.9571 0.8001 14.4484 4.6783 -5.5982 -1.1109 22.7622 0.5448 -9.7462 -8.8414 -2.5349 6.4623 -2283.2188 -298.1973 -189.3307 67.9322 42.1721 -33.1823 25.9451 -19.6527 22.7678 -529.5040 -628.9946 -88.2094 30.9102 0.9792 -10.4371 0 -534.6230467 3.652E-9 6.355E-5 4.9463702,0.5466197,-5.4929899,-1.3433882,3.6854703,0.5948827 C01 [X(C8H8O3)] -0.3507319 0.009012 0.4927883 @ -0.000032746 0.000023323 -0.000037729 0.000030584 0.000015843 0.000030976 -0.000041924 -0.000059235 0.000205604 0.000005741 -0.000025083 0.000002463 0.000020205 0.000100010 0.000124429 0.000038505 -0.000078795 -0.000121641 0.000047912 0.000012089 -0.000001381 -0.000054874 0.000046429 0.000105091 0.000034300 -0.000059636 -0.000042603 -0.000027564 -0.000001124 0.000039920 0.000044615 0.000065576 -0.000304289 -0.000004953 0.000001735 -0.000001341 -0.000010912 -0.000004442 -0.000000044 -0.000005356 0.000003799 -0.000010292 -0.000016524 -0.000022676 -0.000005046 0.000000159 -0.000003894 0.000007669 -0.000000743 0.000001630 -0.000001258 -0.000018204 -0.000006329 -0.000005488 -0.000008223 -0.000009219 0.000014961 144.0838 AuxInfo=1/0/N:7,8,4,6,10,9,5,11,2,3,1/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:19OOO1CC3C3C3C3C3C3C3HHHHHHHH/rB:;;;s1s4;s5;s4;s6;s1s8;s7;s2s3s10;s4;s4;s6;s7;s8;s9;s10;s2;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000050657 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H8O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 144.0838 0 1 AuxInfo=1/0/N:7,8,4,6,10,9,5,11,2,3,1/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:19OOO1CC3C3C3C3C3C3C3HHHHHHHH/rB:;;;s1s4;s5;s4;s6;s1s8;s7;s2s3s10;s4;s4;s6;s7;s8;s9;s10;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10914.inp" -scrdir="/scratch/" chk=000050657-Freq.chk nprocshared=8 mem=31GB #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 000050657 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 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 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 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 (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| 0.000310 0.000072 0.008527 0.002890 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.482683e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 539.4559669454 126 296 126 40 40 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.0838 AuxInfo=1/0/N:7,8,4,6,10,9,5,11,2,3,1/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:19OOO1CC3C3C3C3C3C3C3HHHHHHHH/rB:;;;s1s4;s5;s4;s6;s1s8;s7;s2s3s10;s4;s4;s6;s7;s8;s9;s10;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 7.263940 0.000000 6.508210 2.328502 0.000000 2.478976 4.913977 4.458734 0.000000 1.414641 5.933468 5.219483 1.504643 0.000000 2.283478 6.159448 5.328061 2.666603 1.386036 0.000000 3.735269 3.650932 2.948551 1.510256 2.501027 3.134154 0.000000 2.284439 7.609652 6.691073 3.780626 2.285269 1.450638 4.485121 0.000000 1.409317 8.146818 7.267847 3.668785 2.265779 2.276836 4.723845 1.382640 0.000000 4.913510 2.374117 2.455090 2.542799 3.628848 4.099300 1.361340 5.526387 5.882314 0.000000 6.167099 1.407278 1.255873 3.896333 4.842584 5.082566 2.471956 6.517805 7.031209 1.479103 0.000000 2.551317 5.521316 4.927548 1.109832 2.123566 3.439337 2.147390 4.323438 3.900231 3.214092 4.471788 0.000000 2.972150 4.890666 4.956930 1.107368 2.162863 3.227001 2.160944 4.297495 4.150811 2.668727 4.143580 1.776567 0.000000 3.333829 5.549310 4.741920 3.083666 2.206685 1.088344 3.065331 2.277039 3.330618 3.771879 4.535792 4.007119 3.583329 0.000000 3.968249 4.028327 2.630157 2.237237 2.818498 3.236388 1.099800 4.493454 4.807352 2.117440 2.660358 2.615096 3.132352 3.119682 0.000000 3.335188 8.290779 7.321644 4.812277 3.338052 2.276263 5.380844 1.088180 2.207826 6.350528 7.225409 5.394301 5.305802 2.756598 5.309422 0.000000 2.119062 9.190335 8.292200 4.569569 3.267069 3.355996 5.711960 2.280021 1.086133 6.895038 8.068849 4.631197 4.997994 4.393874 5.777347 2.789773 0.000000 5.186000 2.491066 3.374128 2.821758 3.975777 4.517997 2.155764 5.908344 6.198283 1.094961 2.200789 3.524099 2.489361 4.241336 3.111280 6.748228 7.181254 0.000000 8.080967 0.995378 2.394610 5.770482 6.734841 6.872409 4.414499 8.312763 8.916285 3.236623 1.968919 6.344031 5.833410 6.189165 4.605227 8.936637 9.969517 3.476436 0.000000 C8H8O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.0838 AuxInfo=1/0/N:7,8,4,6,10,9,5,11,2,3,1/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:19OOO1CC3C3C3C3C3C3C3HHHHHHHH/rB:;;;s1s4;s5;s4;s6;s1s8;s7;s2s3s10;s4;s4;s6;s7;s8;s9;s10;s2;/rC:;;;;;;;;;;;;;;;;;;; 3.4724688 0.4006617 0.3824035 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= 3403 NPrTT= 17646 LenC2= 3116 LenP2D= 11011. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 2.39D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -534.407842856853 -534.471726248867 -0.063883392013 -534.508029914363 -0.036303665497 -534.186024989239 0.322004925124 -534.598500580518 -0.412475591279 -534.619447685392 -0.020947104874 -534.622733217953 -0.003285532561 -534.623025914402 -0.000292696450 -534.623036736317 -0.000010821915 -534.623038237863 -0.000001501546 -534.623040415109 -0.000002177247 -534.623040408224 0.000000006885 -534.623040493064 -0.000000084840 -534.623040518384 -0.000000025320 -534.623040524933 -0.000000006549 -534.623040525191 -0.000000000258 -534.623040525222 -0.000000000032 -534.623040525225 -0.000000000002 -534.623040525 18 5.321542982338e+02 -2.328806320047e+03 7.225730143428e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104317. IVT= 68188 IEndB= 68188 NGot= 4160749568 MDV= 4128669380 LenX= 4128669380 LenY= 4128653063 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= 8001 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 4160749248 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33046343. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 5.73D-15 1.67D-09 XBig12= 2.58D+02 8.19D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.73D-15 1.67D-09 XBig12= 6.31D+01 1.77D+00. 57 vectors produced by pass 2 Test12= 5.73D-15 1.67D-09 XBig12= 2.70D-01 7.92D-02. 57 vectors produced by pass 3 Test12= 5.73D-15 1.67D-09 XBig12= 1.28D-04 1.14D-03. 40 vectors produced by pass 4 Test12= 5.73D-15 1.67D-09 XBig12= 2.02D-08 1.29D-05. 8 vectors produced by pass 5 Test12= 5.73D-15 1.67D-09 XBig12= 1.09D-12 1.29D-07. 1 vectors produced by pass 6 Test12= 5.73D-15 1.67D-09 XBig12= 3.54D-16 1.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 277 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 146.304 -2.088 79.010 10.377 0.869 61.131 233.528 -10.617 158.300 32.590 3.776 117.742 (Enter /mnt/data/applications/G09/g09/l716.exe) PT349.500S 2017-05-16T13:44:42.000+02:00 -18.83089 -18.81169 -18.76535 -10.03974 -9.96702 -9.95536 -9.94136 -9.93320 -9.92912 -9.91304 -9.91088 -1.01765 -1.01484 -0.93456 -0.76282 -0.73156 -0.70847 -0.64998 -0.59312 -0.54653 -0.51109 -0.50295 -0.48274 -0.45928 -0.42615 -0.41331 -0.40663 -0.39597 -0.38146 -0.37320 -0.36760 -0.35417 -0.34477 -0.33225 -0.32282 -0.27821 -0.25575 -0.25178 -0.23593 -0.20640 -0.09657 -0.03693 0.01703 0.01971 0.03987 0.07224 0.08586 0.11085 0.11277 0.11789 0.12747 0.13574 0.14339 0.15384 0.16330 0.17839 0.20351 0.20918 0.21868 0.25516 0.25767 0.26255 0.27379 0.28713 0.29439 0.31554 0.32511 0.32806 0.34405 0.35545 0.35759 0.36442 0.37580 0.39315 0.40505 0.41041 0.42049 0.43121 0.43351 0.45195 0.47575 0.48905 0.54679 0.57065 0.58378 0.60989 0.62670 0.62719 0.65188 0.68288 0.73221 0.74605 0.75743 0.77256 0.79071 0.81341 0.82471 0.86031 0.89122 0.89978 0.91573 0.93558 0.96561 1.01075 1.05847 1.11564 1.13221 1.22124 1.25211 1.30987 1.35234 1.36108 1.55570 1.69848 1.70407 22.28570 22.38785 22.43732 22.48533 22.57806 22.63406 22.68916 22.71068 41.45088 41.49642 41.53221 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O C C C C C C C C H H H H H H H H -0.238681 -0.428759 -0.248681 -0.546652 0.324343 -0.391065 -0.073918 -0.257216 -0.175304 -0.311295 0.167771 0.243051 0.244051 0.264278 0.275823 0.253332 0.259530 0.260937 0.378456 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O C C C C C C C C -0.238681 -0.050303 -0.248681 -0.059551 0.324343 -0.126787 0.201905 -0.003884 0.084226 -0.050358 0.167771 0.00000 3.41997339e-01 -1.49697547e-01 -4.76010067e-01 1.46303595e+02 -2.08810490e+00 7.90098538e+01 1.03769116e+01 8.69079873e-01 6.11309653e+01 -9.9810 -2.2748 -0.0007 0.0003 0.0005 5.1903 30.0839 35.8079 64.5196 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 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 29.9206 35.6658 64.5162 147.5919 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