Gaussian 09 GINC-KIMIK2110 CBGUSER 000123116 EM64L-G09RevD.01 27-Aug-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 262.06291919999995 0 1 AuxInfo=1/0/N:16,17,14,15,12,13,11,3,4,5,6,1,2,9,10,7,8/E:(1,2)(3,4)(5,6)(8,9,10,11)(12,13)(14,15)(16,17)/CRV:3.3,4.3,14.1,15.1/rA:23FFFFFFOOO1O1CCCC3C3CCHHHHHH/rB:;;;;;;;;;s1s2;s3s4s11;s5s6s11;s7s9s12;s8s10s13;s7;s8;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2761.inp" -scrdir="/scratch/" chk=000123116.chk nprocshared=8 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 000123116 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 19 19 19 19 19 19 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 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 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 4 5 6 7 7 8 8 9 10 11 11 12 13 16 16 16 17 17 17 11 11 12 12 13 13 14 16 15 17 14 15 12 13 14 15 18 19 20 21 22 23 1.3624 1.3625 1.3639 1.3607 1.3638 1.3607 1.3631 1.431 1.363 1.4311 1.2242 1.2241 1.5228 1.5227 1.5071 1.5073 1.0941 1.0932 1.0941 1.0942 1.0942 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 14 15 1 1 1 2 2 12 3 3 3 4 4 11 5 5 5 6 6 11 7 7 9 8 8 10 7 7 7 18 18 19 8 8 8 21 21 22 7 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 17 2 12 13 12 13 13 4 11 14 11 14 14 6 11 15 11 15 15 9 12 12 10 13 13 18 19 20 19 20 20 21 22 23 22 23 23 115.4828 115.486 105.7313 108.6416 108.0111 108.009 108.6334 117.2321 105.5648 107.8929 110.432 109.2285 110.4772 112.9483 105.576 107.91 110.4243 109.2182 110.4671 112.9493 126.1642 110.1202 123.7107 126.1716 110.1206 123.7031 110.26 108.1195 110.239 108.7242 110.7099 108.7207 110.2338 110.2497 108.1199 110.7157 108.7232 108.7313 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 14 14 14 17 17 15 15 15 1 1 1 2 2 2 13 13 13 1 1 1 2 2 2 12 12 12 3 3 4 4 11 11 5 5 6 6 11 11 7 7 7 7 7 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 16 16 16 15 15 17 17 17 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 9 12 18 19 20 10 13 21 22 23 3 4 14 3 4 14 3 4 14 5 6 15 5 6 15 5 6 15 7 9 7 9 7 9 8 10 8 10 8 10 -0.0104 -179.2279 -61.306 179.9548 61.2319 0.0021 -179.2316 61.2263 -61.3085 179.9494 59.6234 173.9059 -62.725 -54.6159 59.6666 -176.9643 -177.6513 -63.3688 60.0003 -54.6041 59.6953 -176.9556 59.632 173.9314 -62.7194 -177.6524 -63.353 59.9962 -31.6687 149.0907 -148.0774 32.682 89.2471 -89.9935 -31.6747 149.0688 -148.0865 32.6571 89.2583 -89.9981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 110 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 34828 LenC2= 5904 LenP2D= 19691. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 2.10D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00224 0.00465 0.00473 0.00672 0.01031 0.01281 0.02180 0.02182 0.03842 0.04303 0.05380 0.05655 0.05741 0.07347 0.07949 0.08902 0.10180 0.10372 0.10811 0.10836 0.13458 0.13580 0.15154 0.15656 0.15995 0.16000 0.16000 0.16042 0.16164 0.18772 0.20098 0.20768 0.22707 0.22976 0.24862 0.24995 0.25000 0.25000 0.25057 0.25159 0.26912 0.30116 0.30634 0.31639 0.31757 0.34277 0.34332 0.34335 0.34342 0.34446 0.34464 0.35321 0.40842 0.46898 0.52157 0.52219 0.52311 0.52355 0.52456 0.52812 0.53216 0.93122 0.93561 RFO step: Lambda=-2.41383023D-07. 1 2 3 0.00197458 0.00000354 0.00000000 0.00000345 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 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 2.67358 2.67356 2.68000 2.69036 2.68002 2.69034 2.58981 2.81546 2.58981 2.81546 2.34583 2.34583 2.96817 2.96817 2.94673 2.94673 2.08283 2.07358 2.08270 2.08270 2.08283 2.07358 2.02330 2.02330 1.86801 1.90434 1.88615 1.88619 1.90438 2.00990 1.87087 1.87850 1.90781 1.85973 1.88672 2.05234 1.87087 1.87849 1.90777 1.85970 1.88673 2.05239 2.22052 1.90143 2.16096 2.22051 1.90141 2.16096 1.91439 1.82190 1.91203 1.94667 1.91965 1.94675 1.91203 1.91439 1.82190 1.91965 1.94675 1.94667 0.02807 -3.13855 -1.08098 3.11441 1.02770 0.02826 -3.13877 1.02764 -1.08104 3.11435 1.05244 3.05452 -1.10979 -0.97292 1.02916 -3.13515 -3.10677 -1.10469 1.01419 -0.97309 1.02897 -3.13530 1.05228 3.05434 -1.10994 -3.10686 -1.10480 1.01411 -0.98827 2.12934 -3.01918 0.09843 1.15915 -2.00643 -0.98847 2.12874 -3.01936 0.09785 1.15895 -2.00703 0.00003 0.00003 0.00014 -0.00001 0.00014 -0.00001 -0.00003 0.00007 -0.00003 0.00007 -0.00006 -0.00006 -0.00013 -0.00013 -0.00004 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00004 0.00004 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00004 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00003 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00001 -0.00002 0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00002 -0.00004 -0.00001 0.00000 -0.00004 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00003 0.00003 0.00003 0.00000 0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00003 0.00000 -0.00009 -0.00002 -0.00002 -0.00008 0.00019 -0.00006 -0.00007 0.00004 0.00006 0.00003 -0.00001 -0.00006 -0.00007 0.00004 0.00006 0.00003 -0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00003 0.00000 0.00001 0.00007 0.00001 -0.00001 -0.00006 -0.00001 0.00001 0.00001 0.00007 -0.00006 -0.00001 -0.00001 -0.00015 0.00008 -0.00002 -0.00005 -0.00008 -0.00008 0.00001 -0.00008 -0.00002 -0.00005 0.00013 0.00006 0.00014 0.00018 0.00011 0.00020 0.00017 0.00010 0.00018 0.00018 0.00011 0.00019 0.00013 0.00005 0.00014 0.00017 0.00010 0.00019 0.00049 0.00070 0.00052 0.00074 0.00042 0.00063 0.00057 0.00065 0.00060 0.00068 0.00050 0.00058 0.00006 0.00006 0.00033 0.00001 0.00033 0.00001 -0.00009 0.00008 -0.00009 0.00008 -0.00006 -0.00006 -0.00035 -0.00034 -0.00008 -0.00009 -0.00001 -0.00002 -0.00003 -0.00003 -0.00001 -0.00002 0.00020 0.00020 -0.00014 0.00015 0.00003 0.00003 0.00015 -0.00022 -0.00012 -0.00005 -0.00017 -0.00011 0.00002 0.00038 -0.00011 -0.00005 -0.00016 -0.00010 0.00002 0.00037 -0.00001 0.00005 -0.00003 -0.00001 0.00005 -0.00003 -0.00015 0.00017 0.00008 -0.00004 -0.00012 0.00007 0.00008 -0.00015 0.00017 -0.00012 0.00007 -0.00004 -0.00031 -0.00022 -0.00274 -0.00271 -0.00293 -0.00035 -0.00019 -0.00293 -0.00274 -0.00271 -0.00035 -0.00056 -0.00037 -0.00029 -0.00050 -0.00030 -0.00034 -0.00055 -0.00036 -0.00027 -0.00047 -0.00028 -0.00033 -0.00053 -0.00034 -0.00034 -0.00054 -0.00035 -0.00134 -0.00125 -0.00113 -0.00104 -0.00126 -0.00117 -0.00133 -0.00117 -0.00112 -0.00096 -0.00126 -0.00110 0.00008 0.00008 0.00036 0.00001 0.00036 0.00001 -0.00009 0.00009 -0.00009 0.00009 -0.00007 -0.00007 -0.00033 -0.00032 -0.00008 -0.00008 -0.00001 -0.00004 -0.00003 -0.00003 -0.00001 -0.00004 0.00023 0.00023 -0.00014 0.00007 0.00001 0.00001 0.00006 -0.00003 -0.00017 -0.00012 -0.00013 -0.00005 0.00005 0.00037 -0.00017 -0.00012 -0.00012 -0.00004 0.00005 0.00036 -0.00004 0.00008 -0.00003 -0.00003 0.00007 -0.00003 -0.00014 0.00023 0.00010 -0.00006 -0.00017 0.00006 0.00010 -0.00013 0.00023 -0.00018 0.00006 -0.00006 -0.00046 -0.00014 -0.00276 -0.00276 -0.00300 -0.00043 -0.00018 -0.00301 -0.00277 -0.00276 -0.00023 -0.00051 -0.00023 -0.00011 -0.00039 -0.00011 -0.00017 -0.00045 -0.00018 -0.00009 -0.00036 -0.00009 -0.00021 -0.00048 -0.00021 -0.00017 -0.00044 -0.00017 -0.00086 -0.00055 -0.00061 -0.00030 -0.00084 -0.00054 -0.00077 -0.00053 -0.00053 -0.00028 -0.00076 -0.00052 2.67366 2.67364 2.68036 2.69037 2.68038 2.69035 2.58972 2.81555 2.58972 2.81555 2.34576 2.34576 2.96784 2.96784 2.94665 2.94665 2.08282 2.07354 2.08267 2.08267 2.08282 2.07354 2.02353 2.02353 1.86788 1.90441 1.88617 1.88619 1.90444 2.00988 1.87069 1.87838 1.90768 1.85968 1.88677 2.05271 1.87070 1.87837 1.90765 1.85966 1.88678 2.05275 2.22048 1.90150 2.16093 2.22048 1.90149 2.16093 1.91425 1.82213 1.91213 1.94662 1.91948 1.94681 1.91213 1.91426 1.82213 1.91948 1.94681 1.94662 0.02761 -3.13869 -1.08374 3.11165 1.02469 0.02783 -3.13895 1.02463 -1.08381 3.11159 1.05222 3.05401 -1.11002 -0.97302 1.02877 -3.13526 -3.10694 -1.10515 1.01401 -0.97317 1.02861 -3.13539 1.05207 3.05386 -1.11014 -3.10703 -1.10524 1.01394 -0.98913 2.12878 -3.01978 0.09813 1.15831 -2.00697 -0.98924 2.12821 -3.01989 0.09756 1.15819 -2.00755 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000140 0.000035 0.006812 0.001975 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.254230e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 4 5 6 7 7 8 8 9 10 11 11 12 13 16 16 16 17 17 17 11 11 12 12 13 13 14 16 15 17 14 15 12 13 14 15 18 19 20 21 22 23 1.4148 1.4148 1.4182 1.4237 1.4182 1.4237 1.3705 1.4899 1.3705 1.4899 1.2414 1.2414 1.5707 1.5707 1.5593 1.5593 1.1022 1.0973 1.1021 1.1021 1.1022 1.0973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 14 15 1 1 1 2 2 12 3 3 3 4 4 11 5 5 5 6 6 11 7 7 9 8 8 10 7 7 7 18 18 19 8 8 8 21 21 22 7 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 17 2 12 13 12 13 13 4 11 14 11 14 14 6 11 15 11 15 15 9 12 12 10 13 13 18 19 20 19 20 20 21 22 23 22 23 23 115.9264 115.9266 107.0291 109.1106 108.0687 108.0704 109.113 115.159 107.1929 107.6301 109.3093 106.5545 108.101 117.5903 107.1929 107.6296 109.3073 106.5532 108.1016 117.5932 127.2263 108.9437 123.8138 127.2261 108.943 123.8141 109.6864 104.3869 109.5514 111.5362 109.9879 111.5405 109.5514 109.6864 104.3869 109.988 111.5405 111.5361 -DE/DX = 0.0|-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 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 16 16 14 14 14 17 17 15 15 15 1 1 1 2 2 2 13 13 13 1 1 1 2 2 2 12 12 12 3 3 4 4 11 11 5 5 6 6 11 7 7 7 7 7 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 14 14 16 16 16 15 15 17 17 17 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 9 12 18 19 20 10 13 21 22 23 3 4 14 3 4 14 3 4 14 5 6 15 5 6 15 5 6 15 7 9 7 9 7 9 8 10 8 10 8 1.608 -179.8259 -61.9354 178.4426 58.8827 1.6194 -179.8384 58.8792 -61.939 178.4391 60.3006 175.0111 -63.5862 -55.7441 58.9664 -179.6309 -178.0047 -63.2942 58.1086 -55.7538 58.9558 -179.6396 60.2912 175.0008 -63.5946 -178.0099 -63.3003 58.1043 -56.6239 122.0019 -172.986 5.6398 66.4143 -114.96 -56.6352 121.9678 -172.9966 5.6064 66.4028 -DE/DX = 0.0|-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 0 0 0 0 0 262.06291919999995 AuxInfo=1/0/N:16,17,14,15,12,13,11,3,4,5,6,1,2,9,10,7,8/E:(1,2)(3,4)(5,6)(8,9,10,11)(12,13)(14,15)(16,17)/CRV:3.3,4.3,14.1,15.1/rA:23FFFFFFOOO1O1CCCC3C3CCHHHHHH/rB:;;;;;;;;;s1s2;s3s4s11;s5s6s11;s7s9s12;s8s10s13;s7;s8;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.172372 0.000000 2.703369 2.645734 0.000000 3.522256 2.714837 2.169737 0.000000 2.645863 2.703546 4.667517 4.225495 0.000000 2.714903 3.522141 4.225236 3.594435 2.169767 0.000000 2.983811 4.299548 2.549528 3.470560 5.012310 3.626818 0.000000 4.299693 2.983909 5.012519 3.627266 2.549528 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0.14770 -1.07734 0.33707 -0.92227 -0.15738 0.09452 0.39020 0.19408 0.27832 -0.38092 -0.53025 0.01986 0.15307 0.05125 0.15393 0.29657 1.07524 -1.05480 1.12036 -0.68446 0.21165 0.96140 -1.01744 -0.23337 0.07072 -0.46439 0.12137 -0.56930 0.28221 -0.08692 0.31409 0.28813 0.12120 0.13575 0.08135 -0.00518 0.12785 0.02239 -0.01284 -0.15666 -0.03991 -0.00403 -0.01825 -0.03449 -0.07945 0.08161 0.02465 0.03543 -0.03602 -0.01439 0.01897 0.00397 -0.00368 -0.01194 0.01111 0.00160 0.00950 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13098 0.86124 1.03011 0.90781 1.32539 1.28100 1.32575 0.42431 0.41550 0.41442 1.13098 0.86124 1.03011 0.90782 1.32536 1.28096 1.32582 0.42432 0.41549 0.41448 1.13098 0.86124 1.02928 0.91083 1.34995 1.28916 1.29248 0.43688 0.39518 0.42092 1.13097 0.86125 1.02810 0.91503 1.32375 1.34054 1.27050 0.42101 0.42345 0.40764 1.13098 0.86124 1.02928 0.91080 1.34992 1.28935 1.29238 0.43682 0.39525 0.42080 1.13097 0.86125 1.02809 0.91503 1.32372 1.34037 1.27072 0.42099 0.42337 0.40777 1.13232 0.85932 0.95222 0.86700 1.02979 1.21619 1.20179 0.16884 0.39109 0.38746 1.13232 0.85932 0.95221 0.86701 1.02975 1.21620 1.20179 0.16881 0.39113 0.38750 1.13255 0.85907 0.98290 0.85448 1.25868 1.06013 1.05669 0.40302 0.20241 0.34677 1.13255 0.85907 0.98290 0.85445 1.25870 1.06015 1.05670 0.40302 0.20242 0.34675 1.17449 0.81374 0.80270 0.31931 0.82609 0.80276 0.83701 0.06002 0.08822 0.01246 1.17445 0.81372 0.79377 0.37017 0.85707 0.81137 0.80418 0.06878 0.04303 0.07418 1.17445 0.81372 0.79376 0.37015 0.85708 0.81135 0.80419 0.06877 0.04302 0.07422 1.17443 0.81402 0.80412 0.21544 0.83222 0.87150 0.81303 0.08760 0.08032 0.14839 1.17443 0.81402 0.80412 0.21551 0.83222 0.87147 0.81302 0.08759 0.08035 0.14840 1.17427 0.81434 0.75250 0.66529 0.83822 0.91744 0.91479 0.12735 0.15621 0.15490 1.17427 0.81434 0.75251 0.66534 0.83816 0.91747 0.91471 0.12732 0.15623 0.15490 0.51231 0.23759 0.51394 0.23509 0.51239 0.23480 0.51235 0.23486 0.51228 0.23764 0.51396 0.23504 -0.0008 0.8405 0.0004 0.8405 -63.7711 -106.2686 -95.7497 0.0029 8.8184 0.0003 24.8254 -17.6722 -7.1532 0.0029 8.8184 0.0003 -0.0229 -26.0076 -0.0013 0.0016 36.2040 -0.0065 -0.0005 2.5351 0.0062 -1.0944 -1987.5132 -767.9595 -618.5410 0.0343 118.8289 -0.0014 0.0017 -21.7401 -0.0053 -558.8957 -513.5314 -224.5866 0.0099 -16.7388 0.0040 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.06291919999995 AuxInfo=1/0/N:16,17,14,15,12,13,11,3,4,5,6,1,2,9,10,7,8/E:(1,2)(3,4)(5,6)(8,9,10,11)(12,13)(14,15)(16,17)/CRV:3.3,4.3,14.1,15.1/rA:23FFFFFFOOO1O1CCCC3C3CCHHHHHH/rB:;;;;;;;;;s1s2;s3s4s11;s5s6s11;s7s9s12;s8s10s13;s7;s8;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.275007 0.000000 2.809251 2.745598 0.000000 3.638064 2.758967 2.287304 0.000000 2.745657 2.809193 4.826199 4.288103 0.000000 2.758806 3.638046 4.288136 3.622455 2.287306 0.000000 2.878213 4.339538 2.771181 3.602653 4.853750 3.260367 0.000000 4.339559 2.878287 4.853516 3.260103 2.771244 3.602659 5.773583 0.000000 4.238616 4.748835 3.422243 2.714136 5.190209 3.303754 2.340414 5.089661 0.000000 4.748941 4.238994 5.190661 3.304282 3.422023 2.714123 5.090165 2.340412 3.800375 0.000000 1.414797 1.414785 2.414054 2.401707 2.414053 2.401679 3.104242 3.104177 3.616564 3.616819 0.000000 2.433882 2.418111 1.418196 1.423677 3.847955 3.021758 2.386890 3.829377 2.475266 3.821571 1.570688 0.000000 2.418092 2.433906 3.847948 3.021725 1.418208 1.423668 3.829560 2.386884 3.821107 2.475269 1.570686 2.651748 0.000000 3.106339 3.859915 2.430089 2.416170 4.537173 2.896429 1.370467 4.827249 1.241360 4.029635 2.677185 1.559341 3.258910 0.000000 3.859931 3.106509 4.537170 2.896406 2.430071 2.416174 4.827412 1.370469 4.029190 1.241358 2.677226 3.258929 1.559343 3.878632 0.000000 4.173509 5.792038 4.174442 4.836569 5.928458 4.024656 1.489879 6.965205 2.795221 5.888471 4.493649 3.783438 4.941817 2.425564 5.865691 0.000000 5.792120 4.173742 5.928420 4.024629 4.174395 4.836573 6.965314 1.489877 5.888163 2.795224 4.493697 4.941818 3.783434 5.865687 2.425566 8.092463 0.000000 4.998524 6.374154 4.397755 5.019315 6.789546 4.844439 2.130944 7.501298 2.797801 6.346121 5.152420 4.149661 5.681844 2.728730 6.426230 1.102185 8.513179 0.000000 4.319978 6.202095 4.628493 5.643753 6.292798 4.588288 2.058201 7.650015 3.850301 6.738867 4.951561 4.440449 5.491694 3.293274 6.599390 1.097289 8.872115 1.818457 0.000000 4.459028 6.059059 4.827686 5.052498 5.725226 3.615422 2.129184 6.811973 2.773658 5.449350 4.675047 4.133310 4.761606 2.704805 5.589957 1.102119 7.889775 1.805527 1.818448 0.000000 6.059306 4.459571 5.725462 3.615621 4.827702 5.052487 6.812164 2.129181 5.449146 2.773680 4.675289 4.761811 4.133364 5.590059 2.704781 7.889828 1.102119 8.174782 8.752824 7.717831 0.000000 6.374126 4.998618 6.789560 4.844548 4.397521 5.019331 7.501523 2.130942 6.345951 2.797789 5.152415 5.681920 4.149602 6.426363 2.728757 8.513303 1.102185 8.975719 9.301570 8.174861 1.805528 0.000000 6.202156 4.320095 6.292549 4.588049 4.628521 5.643758 7.649985 2.058199 6.738452 3.850303 4.951521 5.491524 4.440441 6.599237 3.293275 8.872003 1.097290 9.301340 9.600056 8.752671 1.818448 1.818456 0.000000 0.6937293 0.3560005 0.3462042 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= 176 177 177 177 177 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 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= 6555 NPrTT= 34828 LenC2= 5877 LenP2D= 19461. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 2.53D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 178 178 178 178 178 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1168.66433432373 -1168.25031436217 0.414019961564 -1168.72770908707 -0.477394724902 -1169.00729268416 -0.279583597094 -1169.02612162318 -0.018828939019 -1169.03218513724 -0.006063514052 -1169.03242539601 -0.000240258775 -1169.03245812705 -0.000032731037 -1169.03246013858 -0.000002011532 -1169.03262240242 -0.000162263836 -1169.03261960773 0.000002794690 -1169.03262298611 -0.000003378388 -1169.03262298607 0.000000000040 -1169.03262299968 -0.000000013608 -1169.03262299994 -0.000000000257 -1169.03262300005 -0.000000000112 -1169.03262300011 -0.000000000057 -1169.03262300 17 1.165869307890e+03 -5.788654143376e+03 1.941437956299e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141854199. IVT= 120516 IEndB= 120516 NGot= 2818572288 MDV= 2679782242 LenX= 2679782242 LenY= 2679748677 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.01849022e-04 3.30695962e-01 1.44080750e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 9 9 9 9 9 9 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 0.030562144 -0.023603644 0.028442899 -0.030534298 -0.023597019 -0.028424913 0.023168964 -0.032904345 -0.022804876 -0.027920958 0.028456979 -0.026278456 -0.023189548 -0.032966798 0.022883283 0.027918827 0.028468486 0.026300756 -0.006982110 -0.019575940 -0.010449800 0.006952642 -0.019572331 0.010423688 -0.003309169 0.029038430 0.004679438 0.003312967 0.029092114 -0.004724309 -0.000052142 0.008310155 -0.000018427 0.010205792 0.001055174 0.017033014 -0.010232846 0.001185523 -0.017153573 0.012907220 -0.002270837 0.002415229 -0.012839473 -0.002369930 -0.002348360 0.021010608 0.009599009 0.013313042 -0.020921012 0.009656126 -0.013299876 0.000174379 0.007099166 -0.000969205 0.000602102 -0.006302545 -0.001971401 -0.002223226 0.005238059 0.004524953 0.002193919 0.005225487 -0.004469588 -0.000171197 0.007061533 0.000925393 -0.000633586 -0.006322850 0.001971091 0.032966798 0.016688084 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1169.06308716913 -1169.06314999481 -0.000062825683 -1169.06314906120 0.000000933619 -1169.06329527864 -0.000146217447 -1169.06329341418 0.000001864465 -1169.06329595519 -0.000002541012 -1169.06329598832 -0.000000033130 -1169.06329599952 -0.000000011203 -1169.06329600064 -0.000000001119 -1169.06329600092 -0.000000000275 -1169.06329600091 0.000000000006 -1169.06329600 11 1.164295580381e+03 -5.703471664040e+03 1.900116899507e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141854199. IVT= 120516 IEndB= 120516 NGot= 2818572288 MDV= 2679782242 LenX= 2679782242 LenY= 2679748677 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= 16653 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.326310 -24.326308 -24.324773 -24.324769 -24.323168 -24.323166 -18.851780 -18.851777 -18.808726 -18.808724 -10.135133 -10.130855 -10.130842 -10.078632 -10.078626 -9.978839 -9.978837 -1.200621 -1.184083 -1.172342 -1.135173 -1.131657 -1.128539 -1.056815 -1.056692 -0.981706 -0.981600 -0.786520 -0.738078 -0.704153 -0.675866 -0.634676 -0.596026 -0.561586 -0.553544 -0.551329 -0.527579 -0.521724 -0.516376 -0.509747 -0.500059 -0.458098 -0.456571 -0.442809 -0.442732 -0.424114 -0.421688 -0.418575 -0.410295 -0.396629 -0.395758 -0.389576 -0.388217 -0.387981 -0.382980 -0.377366 -0.371555 -0.371000 -0.370269 -0.365821 -0.351102 -0.337145 -0.326850 -0.297999 -0.296632 -0.273990 -0.272403 -0.109030 -0.107576 -0.050749 -0.045376 0.005235 0.010779 0.017184 0.053445 0.055316 0.066614 0.080041 0.084111 0.117093 0.117572 0.135769 0.143465 0.150246 0.153240 0.155165 0.165738 0.191681 0.205280 0.205398 0.212558 0.214703 0.224051 0.245876 0.252235 0.256314 0.266053 0.281739 0.283924 0.303719 0.318532 0.324646 0.357758 0.368759 0.388932 0.413229 0.413572 0.419181 0.445244 0.454863 0.482597 0.484576 0.503024 0.587960 0.621254 0.635282 0.650094 0.672177 0.680165 0.698040 0.708402 0.733173 0.735729 0.767493 0.769943 0.785646 0.801530 0.820217 0.820457 0.851373 0.866290 0.869962 0.885465 0.924334 0.949273 0.975597 0.979923 1.010854 1.017565 1.021268 1.024473 1.026551 1.051226 1.066674 1.083295 1.084761 1.111409 1.117110 1.139296 1.154002 1.160629 1.176195 1.224659 1.226271 1.296139 1.639317 1.657908 1.688217 1.741185 1.831954 1.887603 1.986748 1.998363 2.053466 2.068053 22.191326 22.345252 22.424122 22.453589 22.459131 22.482500 22.483185 41.462489 41.467766 41.489214 41.524186 52.909073 52.939718 52.975011 52.979004 52.986207 52.997023 37.166385 37.166957 37.166481 37.166572 37.166633 37.166857 29.115319 29.115539 29.116453 29.116666 15.960924 15.959779 15.961279 15.955456 15.956086 15.958201 15.958336 3.241651 3.427190 3.582671 3.825840 3.867705 3.923770 2.541810 2.545473 2.841480 2.842772 2.232076 2.016967 1.827601 2.037174 2.234521 1.730210 2.422876 2.417465 2.387651 2.291818 2.217804 2.631521 2.531195 2.619314 1.536488 1.511483 2.333373 2.373323 2.315666 2.065924 2.458521 2.822365 1.882435 2.654085 2.629560 2.828261 3.094205 3.266225 3.022710 3.368233 2.965195 3.152586 2.904745 2.392963 2.495648 2.861854 2.325437 2.356281 2.547850 2.569894 2.588346 2.654091 3.212779 2.961411 2.410106 3.158810 2.350186 3.257061 4.182436 1.802096 1.696504 3.087835 2.746936 2.620413 2.479332 2.229964 1.158909 1.495095 1.479002 2.116130 2.332279 1.505986 1.265874 2.169412 2.099565 1.402898 1.924665 1.814454 1.851869 2.346891 1.647619 2.005276 1.843806 1.928560 1.923689 1.918568 2.057384 1.969102 1.735322 2.078514 2.255878 2.260999 2.404329 2.258627 3.449806 2.113293 2.544040 2.607313 2.610141 2.775199 2.680242 2.595616 2.809110 2.636279 2.828261 2.780522 2.792288 3.018785 2.934753 3.047363 3.004821 2.999363 3.000578 2.818925 3.289574 3.287552 3.204228 3.023864 3.269300 3.212411 2.953275 3.125514 3.473299 2.776884 2.736080 2.795121 2.805118 3.167119 3.110045 3.354659 3.409100 3.333058 3.162273 3.609484 3.516180 3.405432 3.420789 3.412313 5.118796 5.169928 5.334149 5.430183 6.367485 6.413636 6.523942 6.294568 6.557941 6.526588 57.420034 57.409545 57.395751 57.375735 57.384912 57.390665 57.386531 105.848376 105.848654 105.842261 105.838427 135.437942 135.434610 135.437543 135.431855 135.432138 135.426639 1.164295580381D+03 PT1413.400S 2017-08-27T10:16:53.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 F F F F F F O O O O C C C C C C C H H H H H H -0.116521 -0.116572 -0.116897 -0.122236 -0.116821 -0.122271 -0.206022 -0.206053 -0.156695 -0.156687 0.263209 0.189288 0.189293 0.158917 0.158868 -0.515309 -0.515245 0.250101 0.250976 0.252813 0.252787 0.250078 0.250998 0.00000 -24.32317 -18.85178 -18.85178 -18.80873 -18.80872 -10.13513 -10.13085 -10.13084 -10.07863 -10.07863 -9.97884 -9.97884 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180 181 182 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -24.32631 -24.32631 -24.32477 -24.32477 -24.32317 -24.32317 -18.85178 -18.85178 -18.80873 -18.80872 -10.13513 -10.13085 -10.13084 -10.07863 -10.07863 -9.97884 -9.97884 -1.20062 -1.18408 -1.17234 -1.13517 -1.13166 -1.12854 -1.05682 -1.05669 -0.98171 -0.98160 -0.78652 -0.73808 -0.70415 -0.67587 -0.63468 -0.59603 -0.56159 -0.55354 -0.55133 -0.52758 -0.52172 -0.51638 -0.50975 -0.50006 -0.45810 -0.45657 -0.44281 -0.44273 -0.42411 -0.42169 -0.41857 -0.41029 -0.39663 -0.39576 -0.38958 -0.38822 -0.38798 -0.38298 -0.37737 -0.37155 -0.37100 -0.37027 -0.36582 -0.35110 -0.33715 -0.32685 -0.29800 -0.29663 -0.27399 -0.27240 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13104 0.86120 1.03274 0.91860 1.29866 1.28005 1.32489 0.42754 0.42616 0.43074 1.13104 0.86120 1.03274 0.91859 1.29870 1.27990 1.32501 0.42755 0.42608 0.43080 1.13104 0.86121 1.03163 0.92233 1.34673 1.27966 1.27666 0.45247 0.41016 0.42759 1.13103 0.86122 1.03029 0.92206 1.27946 1.33351 1.29265 0.41838 0.44097 0.44078 1.13104 0.86121 1.03163 0.92233 1.34672 1.27977 1.27655 0.45247 0.41022 0.42754 1.13103 0.86122 1.03030 0.92206 1.27946 1.33344 1.29273 0.41838 0.44092 0.44082 1.13241 0.85924 0.95616 0.88451 1.05071 1.19563 1.16803 0.22787 0.39290 0.36522 1.13241 0.85924 0.95616 0.88451 1.05070 1.19563 1.16804 0.22788 0.39290 0.36522 1.13259 0.85905 0.98544 0.85682 1.22426 1.05537 1.07922 0.40918 0.19809 0.37339 1.13259 0.85905 0.98544 0.85682 1.22425 1.05536 1.07924 0.40917 0.19809 0.37340 1.17471 0.81380 0.79598 0.39864 0.78382 0.77239 0.82196 0.05500 0.08336 0.01844 1.17471 0.81369 0.78845 0.46621 0.81145 0.79547 0.76758 0.05918 0.03767 0.07329 1.17471 0.81369 0.78844 0.46622 0.81145 0.79548 0.76757 0.05917 0.03766 0.07331 1.17453 0.81408 0.80567 0.22721 0.81793 0.87002 0.78538 0.09526 0.06307 0.14078 1.17453 0.81408 0.80567 0.22721 0.81794 0.87000 0.78539 0.09525 0.06307 0.14077 1.17438 0.81430 0.75485 0.68444 0.80059 0.90503 0.92063 0.11777 0.15293 0.16836 1.17438 0.81430 0.75484 0.68444 0.80054 0.90510 0.92061 0.11774 0.15297 0.16835 0.50842 0.23878 0.51119 0.23824 0.50800 0.23388 0.50800 0.23388 0.50842 0.23878 0.51119 0.23824 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 F F F F F F O O O O C C C C C C C H H H H H H -0.131625 -0.131613 -0.139478 -0.150365 -0.139483 -0.150357 -0.232682 -0.232691 -0.173416 -0.173414 0.281908 0.212312 0.212306 0.206064 0.206090 -0.493269 -0.493272 0.252802 0.250570 0.258121 0.258118 0.252802 0.250571 0.00000 9.91837433e-05 3.75128968e-01 -2.82416898e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0003 0.9535 -0.0007 0.9535 -62.7274 -107.6526 -96.9074 0.0038 10.3140 0.0004 26.3684 -18.5568 -7.8116 0.0038 10.3140 0.0004 0.0055 -22.2372 -0.0158 0.0094 35.8872 -0.0124 0.0011 4.1784 -0.0028 8.4090 -1935.5109 -877.8182 -713.8583 0.0567 142.3756 0.0277 -0.0024 -1.5330 -0.0030 -574.6111 -503.7957 -256.3615 0.0010 14.8438 0.0034 0 -1169.063296 7.917E-9 6.12E-5 19.6042874,-13.7965541,-5.8077333,0.0028169,7.6682228,0.0002647 C01 [X(C7H6F6O4)] 0.0000992 0.375129 -0.0002824 @ 0.000014630 -0.000028844 0.000013800 -0.000016309 -0.000026456 -0.000015121 0.000063194 -0.000091261 -0.000084829 0.000005590 -0.000018671 -0.000000599 -0.000062750 -0.000088070 0.000082838 -0.000006461 -0.000016855 0.000002567 -0.000033693 0.000025856 -0.000100085 0.000040887 0.000025029 0.000088727 0.000003398 -0.000062991 0.000007257 0.000005260 -0.000061538 -0.000020697 0.000002333 0.000167848 0.000002630 -0.000112480 0.000090132 0.000212980 0.000117722 0.000086778 -0.000222911 -0.000035112 -0.000013970 0.000022691 0.000013983 -0.000016957 0.000011359 0.000040026 0.000004409 0.000080386 -0.000039587 0.000004408 -0.000080945 0.000000135 -0.000016337 0.000003983 -0.000002448 0.000015197 0.000011558 0.000005497 0.000011487 -0.000024166 -0.000006434 0.000011581 0.000023998 0.000000167 -0.000016139 -0.000003614 0.000002452 0.000015362 -0.000011804 262.06291919999995 AuxInfo=1/0/N:16,17,14,15,12,13,11,3,4,5,6,1,2,9,10,7,8/E:(1,2)(3,4)(5,6)(8,9,10,11)(12,13)(14,15)(16,17)/CRV:3.3,4.3,14.1,15.1/rA:23FFFFFFOOO1O1CCCC3C3CCHHHHHH/rB:;;;;;;;;;s1s2;s3s4s11;s5s6s11;s7s9s12;s8s10s13;s7;s8;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2159 CBGUSER 000123116 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H6F6O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 262.06291919999995 0 1 AuxInfo=1/0/N:16,17,14,15,12,13,11,3,4,5,6,1,2,9,10,7,8/E:(1,2)(3,4)(5,6)(8,9,10,11)(12,13)(14,15)(16,17)/CRV:3.3,4.3,14.1,15.1/rA:23FFFFFFOOO1O1CCCC3C3CCHHHHHH/rB:;;;;;;;;;s1s2;s3s4s11;s5s6s11;s7s9s12;s8s10s13;s7;s8;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31983.inp" -scrdir="/scratch/" chk=000123116-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 000123116 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 19 19 19 19 19 19 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 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 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000220 0.000061 0.064733 0.024538 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.725399e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1469.9959014152 182 432 182 67 67 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.06291919999995 AuxInfo=1/0/N:16,17,14,15,12,13,11,3,4,5,6,1,2,9,10,7,8/E:(1,2)(3,4)(5,6)(8,9,10,11)(12,13)(14,15)(16,17)/CRV:3.3,4.3,14.1,15.1/rA:23FFFFFFOOO1O1CCCC3C3CCHHHHHH/rB:;;;;;;;;;s1s2;s3s4s11;s5s6s11;s7s9s12;s8s10s13;s7;s8;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.275006 0.000000 2.809251 2.745598 0.000000 3.638064 2.758967 2.287304 0.000000 2.745657 2.809192 4.826199 4.288104 0.000000 2.758806 3.638045 4.288137 3.622455 2.287306 0.000000 2.878212 4.339537 2.771182 3.602652 4.853749 3.260366 0.000000 4.339559 2.878287 4.853516 3.260104 2.771244 3.602659 5.773582 0.000000 4.238616 4.748835 3.422244 2.714136 5.190209 3.303754 2.340414 5.089661 0.000000 4.748941 4.238994 5.190661 3.304282 3.422023 2.714123 5.090165 2.340412 3.800375 0.000000 1.414797 1.414784 2.414054 2.401707 2.414053 2.401679 3.104242 3.104177 3.616564 3.616818 0.000000 2.433882 2.418110 1.418197 1.423677 3.847955 3.021758 2.386890 3.829376 2.475267 3.821570 1.570689 0.000000 2.418092 2.433906 3.847949 3.021726 1.418208 1.423669 3.829560 2.386883 3.821108 2.475269 1.570686 2.651748 0.000000 3.106339 3.859914 2.430090 2.416170 4.537173 2.896429 1.370467 4.827249 1.241360 4.029634 2.677185 1.559342 3.258910 0.000000 3.859930 3.106508 4.537170 2.896406 2.430071 2.416174 4.827411 1.370468 4.029190 1.241359 2.677225 3.258928 1.559343 3.878632 0.000000 4.173509 5.792037 4.174442 4.836569 5.928458 4.024656 1.489879 6.965205 2.795221 5.888471 4.493649 3.783439 4.941817 2.425564 5.865691 0.000000 5.792120 4.173742 5.928420 4.024630 4.174395 4.836573 6.965314 1.489877 5.888163 2.795225 4.493696 4.941818 3.783434 5.865688 2.425566 8.092463 0.000000 4.998524 6.374154 4.397756 5.019314 6.789546 4.844438 2.130945 7.501298 2.797800 6.346120 5.152420 4.149661 5.681844 2.728730 6.426229 1.102185 8.513179 0.000000 4.319978 6.202095 4.628493 5.643753 6.292798 4.588288 2.058202 7.650015 3.850301 6.738867 4.951562 4.440450 5.491695 3.293274 6.599390 1.097290 8.872116 1.818457 0.000000 4.459028 6.059058 4.827686 5.052497 5.725225 3.615421 2.129183 6.811972 2.773658 5.449349 4.675046 4.133310 4.761606 2.704804 5.589956 1.102119 7.889775 1.805526 1.818448 0.000000 6.059305 4.459571 5.725462 3.615621 4.827701 5.052487 6.812164 2.129180 5.449146 2.773679 4.675288 4.761811 4.133363 5.590059 2.704781 7.889828 1.102119 8.174782 8.752825 7.717830 0.000000 6.374126 4.998619 6.789560 4.844548 4.397521 5.019332 7.501523 2.130942 6.345951 2.797790 5.152415 5.681920 4.149603 6.426364 2.728758 8.513304 1.102186 8.975719 9.301571 8.174861 1.805528 0.000000 6.202156 4.320096 6.292549 4.588049 4.628521 5.643758 7.649985 2.058200 6.738453 3.850303 4.951521 5.491524 4.440441 6.599237 3.293275 8.872003 1.097289 9.301340 9.600057 8.752671 1.818448 1.818455 0.000000 C7H6F6O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.06291919999995 AuxInfo=1/0/N:16,17,14,15,12,13,11,3,4,5,6,1,2,9,10,7,8/E:(1,2)(3,4)(5,6)(8,9,10,11)(12,13)(14,15)(16,17)/CRV:3.3,4.3,14.1,15.1/rA:23FFFFFFOOO1O1CCCC3C3CCHHHHHH/rB:;;;;;;;;;s1s2;s3s4s11;s5s6s11;s7s9s12;s8s10s13;s7;s8;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.6937293 0.3560005 0.3462042 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= 6555 NPrTT= 34828 LenC2= 5877 LenP2D= 19461. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 2.53D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 176 177 177 178 178 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1168.66128108096 -1167.93169493392 0.729586147043 -1168.58635050019 -0.654655566270 -1169.01820482351 -0.431854323323 -1169.03182712393 -0.013622300418 -1169.06223505037 -0.030407926434 -1169.06305506120 -0.000820010837 -1169.06313397899 -0.000078917787 -1169.06314376450 -0.000009785512 -1169.06329201215 -0.000148247643 -1169.06329235151 -0.000000339367 -1169.06329245812 -0.000000106607 -1169.06329256223 -0.000000104113 -1169.06329261340 -0.000000051170 -1169.06329261431 -0.000000000906 -1169.06329261433 -0.000000000020 -1169.06329261436 -0.000000000029 -1169.06329261436 -0.000000000005 -1169.06329261 18 1.164295597117e+03 -5.703471727946e+03 1.900116936800e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141855223. IVT= 121540 IEndB= 121540 NGot= 2818572288 MDV= 2679781218 LenX= 2679781218 LenY= 2679747653 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571872 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141740805. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.07D-14 1.39D-09 XBig12= 1.46D+02 4.86D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.07D-14 1.39D-09 XBig12= 1.76D+02 4.23D+00. 69 vectors produced by pass 2 Test12= 1.07D-14 1.39D-09 XBig12= 6.75D-01 9.00D-02. 69 vectors produced by pass 3 Test12= 1.07D-14 1.39D-09 XBig12= 8.02D-04 4.96D-03. 61 vectors produced by pass 4 Test12= 1.07D-14 1.39D-09 XBig12= 4.16D-07 7.34D-05. 13 vectors produced by pass 5 Test12= 1.07D-14 1.39D-09 XBig12= 3.44D-11 6.16D-07. 3 vectors produced by pass 6 Test12= 1.07D-14 1.39D-09 XBig12= 4.22D-15 8.96D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 353 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 90.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 105.739 0.003 88.971 -14.162 0.001 75.745 152.256 -0.001 196.346 -28.989 0.008 122.960 (Enter /mnt/data/applications/G09/g09/l716.exe) PT977.600S 2017-08-27T10:18:18.000+02:00 -24.32631 -24.32631 -24.32477 -24.32477 -24.32317 -24.32316 -18.85178 -18.85178 -18.80873 -18.80872 -10.13513 -10.13085 -10.13084 -10.07863 -10.07863 -9.97884 -9.97884 -1.20062 -1.18408 -1.17234 -1.13517 -1.13166 -1.12854 -1.05681 -1.05669 -0.98171 -0.98160 -0.78652 -0.73808 -0.70415 -0.67587 -0.63468 -0.59603 -0.56159 -0.55354 -0.55133 -0.52758 -0.52172 -0.51638 -0.50975 -0.50006 -0.45810 -0.45657 -0.44281 -0.44273 -0.42411 -0.42169 -0.41857 -0.41029 -0.39663 -0.39576 -0.38958 -0.38822 -0.38798 -0.38298 -0.37737 -0.37155 -0.37100 -0.37027 -0.36582 -0.35110 -0.33714 -0.32685 -0.29800 -0.29663 -0.27399 -0.27240 -0.10903 -0.10758 -0.05075 -0.04538 0.00524 0.01078 0.01719 0.05345 0.05532 0.06662 0.08004 0.08411 0.11709 0.11757 0.13577 0.14347 0.15025 0.15324 0.15516 0.16574 0.19168 0.20528 0.20540 0.21256 0.21470 0.22405 0.24587 0.25223 0.25631 0.26605 0.28173 0.28392 0.30372 0.31853 0.32464 0.35776 0.36876 0.38893 0.41324 0.41357 0.41918 0.44524 0.45486 0.48260 0.48458 0.50302 0.58796 0.62125 0.63528 0.65009 0.67218 0.68017 0.69804 0.70840 0.73317 0.73573 0.76749 0.76994 0.78565 0.80153 0.82022 0.82046 0.85137 0.86629 0.86996 0.88547 0.92434 0.94927 0.97560 0.97992 1.01086 1.01757 1.02127 1.02447 1.02655 1.05123 1.06667 1.08330 1.08476 1.11141 1.11711 1.13930 1.15401 1.16063 1.17619 1.22467 1.22628 1.29614 1.63931 1.65791 1.68822 1.74119 1.83195 1.88760 1.98674 1.99836 2.05346 2.06805 22.19133 22.34525 22.42412 22.45359 22.45913 22.48250 22.48318 41.46249 41.46777 41.48921 41.52419 52.90907 52.93972 52.97501 52.97900 52.98621 52.99702 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 F F F F F F O O O O C C C C C C C H H H H H H -0.131617 -0.131605 -0.139476 -0.150367 -0.139482 -0.150359 -0.232686 -0.232695 -0.173422 -0.173419 0.281856 0.212329 0.212323 0.206081 0.206107 -0.493275 -0.493277 0.252802 0.250571 0.258121 0.258119 0.252802 0.250571 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 F F F F F F O O O O C C C C C C C -0.131617 -0.131605 -0.139476 -0.150367 -0.139482 -0.150359 -0.232686 -0.232695 -0.173422 -0.173419 0.281856 0.212329 0.212323 0.206081 0.206107 0.268219 0.268214 0.00000 -8.79068548e-05 -3.75130260e-01 -3.29298711e-04 1.05738697e+02 2.68722362e-03 8.89705237e+01 -1.41619965e+01 8.58934993e-04 7.57446162e+01 -7.1953 -5.2548 -0.0006 0.0006 0.0008 5.1351 22.8495 24.4385 47.7770 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.6491 24.3761 47.7742 62.4039 72.3537 77.8540 84.4323 98.0520 133.5546 156.6460 159.5346 205.4920 206.2930 238.8114 252.9207 277.9795 280.0941 289.2874 298.6505 328.1733 332.6897 345.1058 365.5050 449.7659 462.7522 522.2163 552.5734 569.9780 679.9833 691.2899 738.3078 750.5825 855.4820 881.5743 903.6510 978.8986 1000.0479 1037.5483 1042.2297 1063.4422 1066.5774 1114.6084 1114.9791 1143.0949 1143.5429 1154.4830 1155.6810 1206.3549 1208.6800 1422.6834 1422.7196 1454.9466 1454.9615 1457.6998 1457.7369 1663.5220 1671.6701 3015.2459 3015.3141 3123.4530 3123.4716 3169.9720 3169.9958 4.8110 6.4524 3.4787 2.7329 1.5336 1.5506 3.4089 5.7590 8.0704 5.5561 5.0863 6.8517 8.8766 15.1873 14.8265 8.5007 16.5589 6.2269 8.9013 9.9107 14.1029 16.8724 9.0281 16.1617 14.0541 14.9492 15.2245 14.8542 10.9915 11.7321 7.1724 6.8591 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