Gaussian 09 GINC-KIMIK2124 CBGUSER 000070722 EM64L-G09RevD.01 6-Jun-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 100.07430000000001 0 1 AuxInfo=1/0/N:7,4,8,2,6,3,5,1/CRV:1.3,3.3,7.3,8.1/rA:18O1CCCC3CC3C3HHHHHHHHHH/rB:;s2;s2;s1s3;s5;s4;s6s7;s2;s2;s3;s3;s4;s4;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25796.inp" -scrdir="/scratch/" chk=000070722.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 000070722 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 8 5 3 4 9 10 5 11 12 7 13 14 6 8 15 16 8 17 18 1.2329 1.5243 1.5302 1.0973 1.0968 1.5137 1.0954 1.0962 1.5026 1.0968 1.0976 1.5121 1.4928 1.0937 1.0968 1.3415 1.0891 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 9 2 2 2 5 5 11 2 2 2 7 7 13 1 1 3 5 5 5 8 8 15 4 4 8 6 6 7 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 4 9 10 9 10 10 5 11 12 11 12 12 7 13 14 13 14 14 3 6 6 8 15 16 15 16 16 8 17 17 7 18 18 113.8259 107.9748 110.5139 108.3111 109.9384 105.9284 114.666 109.3622 109.3317 107.5045 107.7672 108.0008 117.1944 109.7324 107.3856 108.5628 107.0578 106.3568 120.4645 120.865 118.6555 110.3932 111.007 107.3563 112.2802 109.0916 106.4997 128.4361 114.6909 116.866 127.0816 115.6314 117.2837 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 9 9 9 10 10 10 3 3 3 9 9 9 10 10 10 2 2 11 11 12 12 2 2 13 13 14 14 1 1 1 3 3 3 5 5 15 15 16 16 4 4 17 17 2 2 2 2 2 2 2 2 2 2 2 2 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 6 6 6 7 7 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 5 11 12 5 11 12 5 11 12 7 13 14 7 13 14 7 13 14 1 6 1 6 1 6 8 17 8 17 8 17 8 15 16 8 15 16 7 18 7 18 7 18 6 18 6 18 -57.5258 -178.3365 63.6025 -177.8132 61.3762 -56.6848 66.7546 -54.056 -172.117 68.7801 -55.5896 -170.792 -171.1219 64.5084 -50.694 -55.8096 179.8207 64.6183 157.112 -24.2817 -81.0597 97.5466 35.1287 -146.265 -13.0353 165.9637 111.9217 -69.0793 -133.6357 45.3633 -102.6955 132.1318 16.1069 78.704 -46.4687 -162.4936 -45.2467 134.0781 79.1994 -101.4758 -162.9866 16.3382 -2.7237 177.9613 178.2958 -1.0192 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 107 108 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 18 18 18 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= 2346 NPrTT= 11826 LenC2= 2316 LenP2D= 8809. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 2.04D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00434 0.01047 0.01345 0.01482 0.01754 0.02605 0.03115 0.03501 0.04606 0.04828 0.05169 0.05553 0.06239 0.06593 0.08233 0.08739 0.09745 0.10063 0.10180 0.10343 0.12110 0.12951 0.15751 0.16006 0.16936 0.20242 0.21377 0.22190 0.24912 0.28327 0.29371 0.29616 0.30595 0.32069 0.33372 0.33842 0.33956 0.34016 0.34051 0.34065 0.34152 0.34349 0.34907 0.34989 0.37276 0.56608 0.86326 RFO step: Lambda=-1.51906515D-08. 1 2 0.00046501 0.00000015 0.00000464 0.00000463 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.37867 2.91702 2.92098 2.09246 2.09235 2.90036 2.09866 2.09272 2.86913 2.10174 2.09725 2.89857 2.89069 2.09412 2.08372 2.57217 2.08039 2.07469 1.98966 1.88692 1.92626 1.89346 1.91016 1.85188 2.03596 1.91679 1.93623 1.84929 1.87208 1.84191 2.03274 1.90456 1.90052 1.89578 1.88480 1.83531 2.10652 2.11670 2.05995 1.94506 1.91138 1.87977 1.93035 1.91389 1.88162 2.24792 1.99813 2.03713 2.23134 2.00010 2.05084 -1.11027 3.06937 1.03994 3.06597 0.96243 -1.06700 1.04764 -1.05591 -3.08534 1.16273 -0.99061 -2.98508 -3.01717 1.11268 -0.88180 -1.00386 3.12599 1.13151 2.88622 -0.26177 -1.25791 1.87729 0.70324 -2.44475 -0.17784 2.96781 1.98003 -1.15751 -2.32141 0.82424 -1.88640 2.25525 0.21351 1.26163 -0.87991 -2.92165 -0.82807 2.26636 1.30255 -1.88621 -2.90778 0.18665 -0.03312 -3.12636 3.10434 0.01109 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00004 -0.00005 -0.00001 -0.00001 -0.00009 0.00001 -0.00004 -0.00002 -0.00002 0.00002 0.00009 -0.00006 -0.00002 -0.00001 -0.00003 0.00000 -0.00001 0.00016 -0.00004 -0.00013 0.00002 -0.00004 0.00004 -0.00014 -0.00021 0.00015 0.00005 0.00006 0.00010 0.00003 0.00010 -0.00010 0.00007 -0.00006 -0.00004 0.00007 -0.00009 0.00002 -0.00018 0.00007 -0.00006 0.00013 -0.00001 0.00006 0.00003 -0.00003 0.00000 -0.00005 0.00004 0.00000 0.00053 0.00073 0.00064 0.00043 0.00063 0.00054 0.00048 0.00068 0.00060 -0.00025 -0.00045 -0.00040 -0.00019 -0.00038 -0.00033 -0.00016 -0.00036 -0.00030 -0.00083 -0.00076 -0.00115 -0.00109 -0.00099 -0.00092 0.00043 0.00024 0.00064 0.00045 0.00059 0.00040 0.00058 0.00050 0.00042 0.00051 0.00043 0.00035 0.00021 -0.00001 0.00026 0.00004 0.00040 0.00019 -0.00047 -0.00024 -0.00027 -0.00005 0.00002 -0.00002 0.00001 0.00001 0.00004 -0.00002 0.00002 0.00002 -0.00003 0.00003 0.00001 -0.00004 0.00011 -0.00002 -0.00001 0.00003 0.00001 0.00001 0.00000 -0.00004 0.00001 -0.00002 0.00008 -0.00004 0.00003 -0.00003 0.00003 -0.00001 0.00005 -0.00007 0.00001 0.00007 -0.00001 -0.00009 0.00001 0.00000 0.00002 0.00009 -0.00011 -0.00028 0.00010 0.00008 0.00000 0.00004 0.00007 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00011 -0.00008 0.00001 -0.00005 -0.00003 0.00006 0.00001 0.00003 0.00012 -0.00032 -0.00027 -0.00030 -0.00038 -0.00033 -0.00036 -0.00039 -0.00034 -0.00037 -0.00003 0.00002 -0.00006 -0.00002 -0.00013 -0.00008 0.00039 0.00046 0.00042 0.00049 0.00038 0.00046 0.00037 0.00049 0.00030 0.00032 0.00045 0.00026 -0.00054 -0.00062 -0.00061 -0.00069 -0.00049 -0.00057 0.00011 0.00019 0.00004 0.00012 0.00003 0.00002 -0.00003 -0.00001 0.00003 -0.00012 0.00003 -0.00002 -0.00005 0.00000 0.00003 0.00005 0.00004 -0.00004 -0.00002 0.00000 0.00001 0.00000 0.00016 -0.00008 -0.00012 0.00000 0.00004 0.00000 -0.00008 -0.00025 0.00017 0.00003 0.00011 0.00004 0.00005 0.00016 -0.00011 -0.00002 -0.00005 -0.00004 0.00008 -0.00001 -0.00007 -0.00046 0.00017 0.00002 0.00012 0.00003 0.00014 0.00002 -0.00003 0.00001 -0.00006 0.00003 0.00002 0.00042 0.00064 0.00065 0.00038 0.00060 0.00060 0.00049 0.00071 0.00072 -0.00056 -0.00071 -0.00069 -0.00057 -0.00071 -0.00069 -0.00055 -0.00070 -0.00067 -0.00086 -0.00074 -0.00122 -0.00110 -0.00112 -0.00100 0.00082 0.00070 0.00106 0.00094 0.00098 0.00086 0.00095 0.00099 0.00072 0.00084 0.00087 0.00061 -0.00034 -0.00063 -0.00035 -0.00065 -0.00009 -0.00039 -0.00036 -0.00005 -0.00023 0.00007 2.37870 2.91704 2.92095 2.09245 2.09237 2.90024 2.09870 2.09270 2.86908 2.10174 2.09728 2.89862 2.89074 2.09408 2.08371 2.57217 2.08040 2.07469 1.98982 1.88684 1.92614 1.89346 1.91019 1.85188 2.03588 1.91654 1.93640 1.84932 1.87218 1.84194 2.03280 1.90472 1.90040 1.89577 1.88475 1.83527 2.10660 2.11669 2.05988 1.94460 1.91155 1.87979 1.93047 1.91392 1.88175 2.24794 1.99810 2.03714 2.23128 2.00013 2.05086 -1.10985 3.07001 1.04058 3.06635 0.96303 -1.06640 1.04813 -1.05519 -3.08462 1.16217 -0.99132 -2.98577 -3.01774 1.11196 -0.88249 -1.00441 3.12529 1.13084 2.88536 -0.26251 -1.25913 1.87618 0.70213 -2.44575 -0.17702 2.96851 1.98109 -1.15657 -2.32044 0.82509 -1.88544 2.25624 0.21423 1.26247 -0.87904 -2.92104 -0.82841 2.26572 1.30220 -1.88685 -2.90787 0.18626 -0.03348 -3.12642 3.10410 0.01116 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000007 0.001694 0.000465 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.629201e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 8 5 3 4 9 10 5 11 12 7 13 14 6 8 15 16 8 17 18 1.2587 1.5436 1.5457 1.1073 1.1072 1.5348 1.1106 1.1074 1.5183 1.1122 1.1098 1.5339 1.5297 1.1082 1.1027 1.3611 1.1009 1.0979 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 3 3 3 4 4 9 2 2 2 5 5 11 2 2 2 7 7 13 1 1 3 5 5 5 8 8 15 4 4 8 6 6 7 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 4 9 10 9 10 10 5 11 12 11 12 12 7 13 14 13 14 14 3 6 6 8 15 16 15 16 16 8 17 17 7 18 18 113.9993 108.1127 110.3664 108.4872 109.4439 106.105 116.6519 109.8241 110.9377 105.9566 107.2621 105.5334 116.4677 109.1232 108.8916 108.6205 107.9911 105.1553 120.6946 121.278 118.0263 111.4436 109.514 107.703 110.601 109.658 107.8087 128.7962 114.4846 116.7188 127.8465 114.5973 117.5046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 4 9 9 9 10 10 10 3 3 3 9 9 9 10 10 10 2 2 11 11 12 12 2 2 13 13 14 14 1 1 1 3 3 3 5 5 15 15 16 16 4 4 17 2 2 2 2 2 2 2 2 2 2 2 2 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 6 6 6 7 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 11 12 5 11 12 5 11 12 7 13 14 7 13 14 7 13 14 1 6 1 6 1 6 8 17 8 17 8 17 8 15 16 8 15 16 7 18 7 18 7 18 6 18 6 -63.6138 175.862 59.5839 175.6674 55.1433 -61.1349 60.0252 -60.4989 -176.7771 66.6194 -56.7577 -171.0327 -172.8712 63.7517 -50.5233 -57.5169 179.1059 64.831 165.3683 -14.9981 -72.073 107.5605 40.2928 -140.0737 -10.1895 170.043 113.4471 -66.3203 -133.0072 47.2253 -108.0826 129.2161 12.233 72.2861 -50.4152 -167.3983 -47.4449 129.8528 74.6307 -108.0716 -166.6033 10.6944 -1.8977 -179.1274 177.8654 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 100.07430000000001 AuxInfo=1/0/N:7,4,8,2,6,3,5,1/CRV:1.3,3.3,7.3,8.1/rA:18O1CCCC3CC3C3HHHHHHHHHH/rB:;s2;s2;s1s3;s5;s4;s6s7;s2;s2;s3;s3;s4;s4;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.668922 0.000000 2.388287 1.524314 0.000000 4.075154 1.530246 2.559241 0.000000 1.232912 2.557502 1.513735 3.078991 0.000000 2.391506 2.931578 2.602512 3.176198 1.512091 0.000000 3.907471 2.588635 3.225789 1.502581 3.003209 2.538337 0.000000 3.290898 3.063716 3.256055 2.561918 2.467422 1.492843 1.341488 0.000000 4.480397 1.097337 2.135430 2.144978 3.474878 4.007448 3.490711 4.131777 0.000000 4.091609 1.096794 2.167543 2.165476 2.878494 2.784447 2.830835 3.050495 1.751486 0.000000 2.822803 2.151902 1.095425 3.492566 2.118690 3.132483 4.190573 4.080524 2.465694 2.457281 0.000000 2.553786 2.152081 1.096190 2.831739 2.122669 3.431664 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3.215268 0.000000 2.437614 2.969565 2.630716 3.251286 1.533855 0.000000 4.096168 2.605058 3.230867 1.518276 3.110768 2.597612 0.000000 3.417494 3.084514 3.257136 2.597592 2.531446 1.529689 1.361134 0.000000 4.576848 1.107281 2.161385 2.168121 3.536332 4.050365 3.522148 4.165782 0.000000 4.129199 1.107222 2.190510 2.180506 2.896070 2.789851 2.850670 3.065611 1.769800 0.000000 2.786349 2.186062 1.110564 3.539129 2.127471 3.225471 4.245092 4.150851 2.463776 2.533108 0.000000 2.612202 2.197929 1.107421 2.860029 2.142599 3.438839 3.616841 3.837316 2.518178 3.113722 1.765913 0.000000 4.385154 2.180044 2.812317 1.112193 3.532997 3.911736 2.149530 3.249354 2.518706 3.095245 3.806093 2.629641 0.000000 5.371702 2.175268 3.525892 1.109815 4.251969 4.113153 2.139567 3.336513 2.427661 2.535653 4.341493 3.817126 1.764670 0.000000 3.195348 2.865300 2.831019 3.447971 2.171703 1.108161 3.037888 2.181941 3.857083 2.290619 3.165153 3.844188 4.304888 4.115648 0.000000 2.532959 4.056365 3.525123 4.295945 2.144102 1.102659 3.448087 2.165791 5.124154 3.842554 3.996496 4.247308 4.886483 5.159915 1.786421 0.000000 5.011438 3.569780 4.271258 2.214184 4.133123 3.551072 1.100898 2.100505 4.360633 3.822883 5.310986 4.523835 2.587234 2.459999 4.015359 4.255207 0.000000 4.022285 4.176678 4.297833 3.549933 3.369078 2.223365 2.106719 1.097877 5.249675 4.099807 5.171968 4.819568 4.119286 4.175926 2.891896 2.365572 2.363177 0.000000 2.9612354 1.9234045 1.3659649 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= 100 100 100 100 100 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 2346 NPrTT= 11826 LenC2= 2314 LenP2D= 8768. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 2.22D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 100 100 100 100 100 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -347.268815251792 -347.339471864849 -0.070656613057 -347.412057476765 -0.072585611916 -346.910572847878 0.501484628887 -347.416073709366 -0.505500861488 -347.470890075856 -0.054816366490 -347.470996060611 -0.000105984755 -347.471054024366 -0.000057963756 -347.471059395204 -0.000005370838 -347.471043274397 0.000016120807 -347.471043339723 -0.000000065326 -347.471043352949 -0.000000013226 -347.471043403679 -0.000000050729 -347.471043408413 -0.000000004734 -347.471043408790 -0.000000000377 -347.471043408809 -0.000000000019 -347.471043408809 0.000000000000 -347.471043409 17 3.461687479507e+02 -1.547586057267e+03 4.847736470776e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13748121. IVT= 49986 IEndB= 49986 NGot= 4160749568 MDV= 4147945808 LenX= 4147945808 LenY= 4147935367 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.11000343e+00 3.44655926e-01 -6.69676738e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.031863756 -0.006565178 0.023044489 0.002151549 0.002276817 -0.001852414 0.007689410 -0.001138419 0.002560821 0.002885924 0.000071932 -0.003668045 0.012141988 0.007820695 -0.016055282 -0.011389180 -0.004912966 -0.005772450 0.009402154 0.005122757 0.004501267 0.003398834 -0.012339892 -0.003571094 0.002502366 0.006104641 -0.000532393 0.001522083 -0.002945924 -0.005980850 -0.006563909 0.004952570 -0.004049840 -0.004580096 0.003794712 0.004704588 0.000028013 0.004484730 0.008360685 0.008141603 0.001966015 0.001073879 0.003555700 0.004000010 -0.007955282 -0.003875170 -0.002881089 0.000086375 0.005794132 -0.003356290 0.003802226 -0.000941644 -0.006455120 0.001303321 0.031863756 0.007780201 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -347.476014392729 -347.476039572446 -0.000025179717 -347.476039638703 -0.000000066257 -347.476039677869 -0.000000039166 -347.476039692448 -0.000000014579 -347.476039696554 -0.000000004106 -347.476039696600 -0.000000000046 -347.476039696605 -0.000000000004 -347.476039696607 -0.000000000003 -347.476039697 9 3.456640941732e+02 -1.534790295982e+03 4.786888288076e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13747065. IVT= 49986 IEndB= 49986 NGot= 4160749568 MDV= 4147945808 LenX= 4147945808 LenY= 4147935367 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 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 -18.752207 -9.989028 -9.910064 -9.908915 -9.907847 -9.907725 -9.907626 -9.906990 -0.948733 -0.754058 -0.701578 -0.681655 -0.609374 -0.567233 -0.491109 -0.464600 -0.434351 -0.427013 -0.389605 -0.385246 -0.382388 -0.365972 -0.355558 -0.329599 -0.314463 -0.304004 -0.292037 -0.286733 -0.223869 -0.193768 -0.062023 -0.023724 0.082777 0.098549 0.109669 0.115195 0.115627 0.131053 0.141660 0.154690 0.157925 0.167289 0.184014 0.193532 0.200355 0.201818 0.238311 0.252557 0.266865 0.279287 0.283478 0.297504 0.307779 0.328397 0.329946 0.346853 0.366954 0.379328 0.388598 0.412767 0.421712 0.434426 0.443303 0.456271 0.480964 0.496604 0.527362 0.546181 0.547584 0.642501 0.646662 0.671268 0.740189 0.806243 0.856266 0.870765 0.883311 0.915125 0.956289 0.985463 1.009068 1.045882 1.090869 1.101965 1.108516 1.138149 1.160367 1.217176 1.311911 1.382012 1.423894 1.666538 22.358693 22.472169 22.558140 22.612625 22.636645 22.664679 22.697670 41.540932 29.117002 15.957455 15.957219 15.955479 15.956933 15.958078 15.957429 15.957354 2.638200 1.409435 1.462492 1.545498 1.453124 1.502818 1.289496 1.291662 1.269559 1.035683 1.119308 1.209651 1.242810 1.398362 1.526308 1.511490 1.362408 1.346627 1.337803 1.590659 1.303276 2.168427 2.027178 1.361629 1.143332 1.124155 1.145471 1.022357 1.170730 1.134611 1.327564 1.120711 1.248875 1.348580 1.303071 1.389093 1.322628 1.471937 1.355035 1.179863 1.417208 1.307274 1.372917 1.532197 1.121384 1.437477 1.622149 1.526142 1.566055 2.297314 1.845398 1.732734 2.276671 1.994296 2.295259 2.080065 1.994485 2.092936 1.615658 2.573854 2.163303 2.163628 2.379425 2.489825 2.073385 2.641714 2.737287 3.007734 2.964168 3.070933 2.977401 2.969721 3.139631 2.744384 2.608767 2.606143 2.713979 2.653638 2.605643 2.608998 2.718096 2.735889 2.832098 5.130468 57.414950 57.403298 57.402197 57.400125 57.396024 57.375736 57.388905 105.844617 3.456640941732D+02 PT517.600S Tue Jun 6 09:50:17 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O C C C C C C C H H H H H H H H H H -0.185391 -0.400075 -0.488403 -0.427822 0.185149 -0.578799 -0.181513 -0.178927 0.216092 0.210188 0.242307 0.239890 0.219065 0.211490 0.236110 0.248849 0.208382 0.223408 0.00000 -9.90773 -9.90763 -9.90699 -0.94873 -0.75406 -0.70158 -0.68166 -0.60937 -0.56723 -0.49111 -0.46460 -0.43435 -0.42701 -0.38961 -0.38525 -0.38239 -0.36597 -0.35556 -0.32960 -0.31446 -0.30400 -0.29204 -0.28673 -0.22387 -0.19377 -0.06202 -0.02372 0.08278 0.09855 0.10967 0.11519 0.11563 0.13105 0.14166 0.15469 0.15792 0.16729 0.18401 0.19353 0.20036 0.20182 0.23831 0.25256 0.26687 0.27929 0.28348 0.29750 0.30778 0.32840 0.32995 0.34685 0.36695 0.37933 0.38860 0.41277 0.42171 0.43443 0.44330 0.45627 0.48096 0.49660 0.52736 0.54618 0.54758 0.64250 0.64666 0.67127 0.74019 0.80624 0.85627 0.87076 0.88331 0.91513 0.95629 0.98546 1.00907 1.04588 1.09087 1.10196 1.10852 1.13815 1.16037 1.21718 1.31191 1.38201 1.42389 1.66654 22.35869 22.47217 22.55814 22.61262 22.63664 22.66468 22.69767 41.54093 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 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 -18.75221 -9.98903 -9.91006 -9.90891 -9.90785 -9.90773 -9.90763 -9.90699 -0.94873 -0.75406 -0.70158 -0.68166 -0.60937 -0.56723 -0.49111 -0.46460 -0.43435 -0.42701 -0.38961 -0.38525 -0.38239 -0.36597 -0.35556 -0.32960 -0.31446 -0.30400 -0.29204 -0.28673 -0.22387 -0.19377 -0.06202 -0.02372 0.08278 0.09855 0.10967 0.11519 0.11563 0.13105 0.14166 0.15469 0.15792 0.16729 0.18401 0.19353 0.20036 0.20182 0.23831 0.25256 0.26687 0.27929 0.28348 0.29750 0.30778 0.32840 0.32995 0.34685 0.36695 0.37933 0.38860 0.41277 0.42171 0.43443 0.44330 0.45627 0.48096 0.49660 0.52736 0.54618 0.54758 0.64250 0.64666 0.67127 0.74019 0.80624 0.85627 0.87076 0.88331 0.91513 0.95629 0.98546 1.00907 1.04588 1.09087 1.10196 1.10852 1.13815 1.16037 1.21718 1.31191 1.38201 1.42389 1.66654 22.35869 22.47217 22.55814 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0.72621 -0.59666 0.26373 0.11431 -0.01503 0.84408 -0.35086 -0.84114 0.41730 -0.47398 2.22772 0.15711 2.07535 -2.06337 0.37144 -0.20949 -1.14638 -0.05182 0.11655 0.43427 0.67053 0.79038 -0.16072 0.49703 -1.00199 -1.86943 -0.09472 0.01635 -0.14115 -1.16546 1.16974 1.60038 1.66655 2.67481 0.56807 0.43087 -0.08626 0.03924 0.04422 -0.05833 0.00480 -0.02939 0.00009 0.02682 1 O 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 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 1 O 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 1.13255 0.85914 0.97816 0.86243 1.03704 1.31229 1.01572 0.25009 0.43451 0.32467 1.17428 0.81428 0.72248 0.63194 0.85103 0.91218 0.89698 0.06513 0.15959 0.15575 1.17428 0.81419 0.72877 0.63178 0.87430 0.87627 0.92705 0.08528 0.15187 0.21634 1.17428 0.81424 0.72587 0.64520 0.90488 0.86463 0.90130 0.15555 0.07960 0.15859 1.17476 0.81387 0.80149 0.35251 0.80531 0.89680 0.71117 0.05655 0.06002 0.12944 1.17424 0.81416 0.72749 0.68391 0.89942 0.89619 0.89909 0.15178 0.15094 0.16817 1.17448 0.81420 0.75418 0.49967 0.88504 0.89035 0.79806 0.12895 0.01609 0.20889 1.17446 0.81418 0.75187 0.49197 0.84756 0.92627 0.80146 0.04331 0.15048 0.17897 0.51343 0.27802 0.51422 0.28225 0.50579 0.25565 0.50649 0.25254 0.50870 0.27885 0.51124 0.27735 0.50697 0.26449 0.51002 0.24278 0.51543 0.28279 0.51577 0.26495 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O C C C C C C C H H H H H H H H H H -0.206595 -0.383649 -0.480138 -0.424149 0.198088 -0.565390 -0.169909 -0.180534 0.208547 0.203530 0.238555 0.240966 0.212459 0.211413 0.228539 0.247198 0.201783 0.219287 0.00000 1.20218874e+00 3.43517039e-01 -5.56854806e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0557 0.8731 -1.4154 3.4789 -56.2132 -44.2795 -48.2300 0.0183 4.9984 0.1906 -6.6390 5.2947 1.3442 0.0183 4.9984 0.1906 24.3024 -8.0603 4.2018 -3.7385 0.6062 -3.4261 -1.9245 0.8861 2.3332 -2.4076 -693.4411 -424.5734 -143.0794 -7.3453 14.7800 -5.7656 -4.4692 -12.1985 1.1823 -176.6989 -134.1686 -101.7513 -6.1137 2.3259 -1.5199 0 -347.4760397 2.318E-9 1.601E-5 -4.9359084,3.9364982,0.9994101,0.0135759,3.716213,0.1416882 C01 [X(C7H10O1)] 1.2021887 0.343517 -0.5568548 @ -0.000002374 -0.000012865 0.000018544 -0.000000220 -0.000008972 0.000007127 -0.000004093 -0.000034471 0.000013619 -0.000013194 0.000002797 -0.000008477 0.000031876 0.000001402 0.000030419 -0.000037273 0.000003248 -0.000072359 0.000007425 0.000019045 -0.000002811 0.000022683 0.000004823 0.000020665 -0.000013869 0.000001692 0.000002363 -0.000011544 0.000008735 -0.000009796 -0.000004146 0.000001466 -0.000003297 -0.000009439 0.000001414 -0.000001480 0.000011874 -0.000004460 0.000001613 -0.000003157 0.000008909 -0.000013175 0.000003590 -0.000001009 0.000015313 0.000011475 -0.000001320 0.000003056 0.000006444 0.000006872 -0.000004275 0.000003942 0.000002693 0.000002953 100.07430000000001 AuxInfo=1/0/N:7,4,8,2,6,3,5,1/CRV:1.3,3.3,7.3,8.1/rA:18O1CCCC3CC3C3HHHHHHHHHH/rB:;s2;s2;s1s3;s5;s4;s6s7;s2;s2;s3;s3;s4;s4;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000070722 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C7H10O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 100.07430000000001 0 1 AuxInfo=1/0/N:7,4,8,2,6,3,5,1/CRV:1.3,3.3,7.3,8.1/rA:18O1CCCC3CC3C3HHHHHHHHHH/rB:;s2;s2;s1s3;s5;s4;s6s7;s2;s2;s3;s3;s4;s4;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17907.inp" -scrdir="/scratch/" chk=000070722-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000070722 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 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 (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| 0.000289 0.000089 0.097294 0.030977 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.215382e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 362.9613606848 100 232 100 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.07430000000001 AuxInfo=1/0/N:7,4,8,2,6,3,5,1/CRV:1.3,3.3,7.3,8.1/rA:18O1CCCC3CC3C3HHHHHHHHHH/rB:;s2;s2;s1s3;s5;s4;s6s7;s2;s2;s3;s3;s4;s4;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.768302 0.000000 2.431536 1.543621 0.000000 4.288431 1.545716 2.590927 0.000000 1.258738 2.619893 1.534802 3.215268 0.000000 2.437613 2.969565 2.630715 3.251286 1.533855 0.000000 4.096168 2.605058 3.230867 1.518275 3.110768 2.597612 0.000000 3.417494 3.084513 3.257135 2.597592 2.531446 1.529689 1.361134 0.000000 4.576848 1.107281 2.161386 2.168121 3.536333 4.050366 3.522147 4.165782 0.000000 4.129199 1.107222 2.190511 2.180506 2.896070 2.789851 2.850670 3.065611 1.769801 0.000000 2.786349 2.186062 1.110564 3.539128 2.127472 3.225471 4.245092 4.150851 2.463777 2.533108 0.000000 2.612202 2.197929 1.107421 2.860029 2.142600 3.438840 3.616841 3.837316 2.518178 3.113722 1.765913 0.000000 4.385153 2.180043 2.812316 1.112193 3.532997 3.911736 2.149530 3.249354 2.518706 3.095245 3.806092 2.629641 0.000000 5.371701 2.175267 3.525892 1.109815 4.251968 4.113153 2.139566 3.336512 2.427661 2.535653 4.341493 3.817126 1.764671 0.000000 3.195348 2.865300 2.831019 3.447971 2.171703 1.108161 3.037889 2.181941 3.857084 2.290619 3.165154 3.844189 4.304889 4.115648 0.000000 2.532959 4.056366 3.525123 4.295946 2.144102 1.102660 3.448087 2.165792 5.124155 3.842555 3.996496 4.247309 4.886484 5.159915 1.786422 0.000000 5.011438 3.569780 4.271258 2.214184 4.133123 3.551072 1.100898 2.100505 4.360633 3.822883 5.310986 4.523835 2.587235 2.459999 4.015359 4.255207 0.000000 4.022286 4.176678 4.297833 3.549933 3.369078 2.223366 2.106720 1.097877 5.249675 4.099807 5.171969 4.819569 4.119287 4.175926 2.891896 2.365573 2.363176 0.000000 C7H10O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.07430000000001 AuxInfo=1/0/N:7,4,8,2,6,3,5,1/CRV:1.3,3.3,7.3,8.1/rA:18O1CCCC3CC3C3HHHHHHHHHH/rB:;s2;s2;s1s3;s5;s4;s6s7;s2;s2;s3;s3;s4;s4;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;; 2.9612360 1.9234048 1.3659652 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= 2346 NPrTT= 11826 LenC2= 2314 LenP2D= 8768. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 2.22D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 100 100 100 100 100 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -347.283216379634 -347.348088432189 -0.064872052555 -347.405451532181 -0.057363099992 -347.017774818065 0.387676714117 -347.440999591157 -0.423224773092 -347.474429917143 -0.033430325986 -347.475964855264 -0.001534938121 -347.476023316761 -0.000058461497 -347.476031228309 -0.000007911548 -347.476063694021 -0.000032465712 -347.476063384980 0.000000309042 -347.476063857410 -0.000000472430 -347.476063881511 -0.000000024101 -347.476063892657 -0.000000011146 -347.476063894114 -0.000000001457 -347.476063894130 -0.000000000017 -347.476063894131 0.000000000000 -347.476063894 17 3.456639614276e+02 -1.534790210043e+03 4.786888240367e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=13747033. IVT= 49954 IEndB= 49954 NGot= 939524096 MDV= 926720368 LenX= 926720368 LenY= 926709927 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= 5050 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=13744717. 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 3.68D-15 1.75D-09 XBig12= 1.26D+02 4.99D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 3.68D-15 1.75D-09 XBig12= 4.02D+01 1.22D+00. 54 vectors produced by pass 2 Test12= 3.68D-15 1.75D-09 XBig12= 6.89D-02 4.17D-02. 54 vectors produced by pass 3 Test12= 3.68D-15 1.75D-09 XBig12= 1.35D-05 3.78D-04. 24 vectors produced by pass 4 Test12= 3.68D-15 1.75D-09 XBig12= 1.57D-09 4.21D-06. 3 vectors produced by pass 5 Test12= 3.68D-15 1.75D-09 XBig12= 4.16D-14 2.15D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 243 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 72.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 85.139 -4.028 75.352 -2.810 1.746 57.607 154.521 -15.610 117.919 -2.703 6.878 102.106 (Enter /mnt/data/applications/G09/g09/l716.exe) PT372.900S Fri Jun 9 02:18:30 2017 -18.75221 -9.98904 -9.91006 -9.90892 -9.90785 -9.90773 -9.90762 -9.90698 -0.94874 -0.75406 -0.70158 -0.68166 -0.60937 -0.56723 -0.49112 -0.46460 -0.43434 -0.42702 -0.38960 -0.38525 -0.38239 -0.36598 -0.35556 -0.32960 -0.31446 -0.30400 -0.29203 -0.28673 -0.22386 -0.19377 -0.06204 -0.02372 0.08277 0.09855 0.10967 0.11519 0.11562 0.13105 0.14165 0.15469 0.15791 0.16728 0.18401 0.19353 0.20034 0.20181 0.23832 0.25255 0.26687 0.27928 0.28347 0.29750 0.30777 0.32839 0.32995 0.34681 0.36696 0.37933 0.38860 0.41275 0.42171 0.43442 0.44329 0.45627 0.48095 0.49661 0.52736 0.54618 0.54760 0.64251 0.64664 0.67128 0.74019 0.80624 0.85622 0.87074 0.88329 0.91512 0.95625 0.98546 1.00908 1.04588 1.09086 1.10196 1.10851 1.13814 1.16036 1.21717 1.31191 1.38201 1.42391 1.66654 22.35869 22.47217 22.55814 22.61262 22.63665 22.66468 22.69768 41.54093 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O C C C C C C C H H H H H H H H H H -0.206567 -0.383543 -0.480259 -0.424252 0.198075 -0.565773 -0.169877 -0.180303 0.208526 0.203536 0.238599 0.240992 0.212478 0.211427 0.228664 0.247252 0.201762 0.219263 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O C C C C C C C -0.206567 0.028519 -0.000668 -0.000346 0.198075 -0.089857 0.031885 0.038960 0.00000 1.19844721e+00 -2.56016395e-01 6.09201305e-01 8.51392008e+01 -4.02822867e+00 7.53519163e+01 -2.80965607e+00 1.74592741e+00 5.76073321e+01 -14.0837 -0.0012 -0.0010 -0.0009 15.2163 16.9615 48.7314 121.0193 275.0195 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 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 48.2303 120.9808 275.0063 321.9652 337.7012 398.6150 447.8559 486.3470 566.5412 649.9661 676.0778 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