Gaussian 09 GINC-KIMIK2075 CBGUSER 000061193 EM64L-G09RevD.01 4-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 220.92851919999993 0 1 AuxInfo=1/0/N:9,10,11,1,2,3,4,5,6,7,8/E:(7,8)(9,10,11)/rA:11ClClFFFFFFCCC/rB:;;;;;;;s1s3;s2s4s5s9;s6s7s8s9;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25057.inp" -scrdir="/scratch/" chk=000061193.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000061193 1 2 3 4 5 6 7 8 9 10 11 35 35 19 19 19 19 19 19 12 12 12 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 3 3 1 1 1 1 1 1 0 0 0 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 1 2 3 4 5 6 7 8 9 9 9 10 9 10 10 11 11 11 10 11 1.7893 1.7745 1.3683 1.3603 1.3601 1.3519 1.3494 1.3528 1.5275 1.5182 estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 3 3 10 2 2 2 4 4 5 6 6 6 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 3 10 11 10 11 11 4 5 9 5 9 9 7 8 9 8 9 9 107.2732 110.9569 109.927 106.706 106.8309 114.7478 108.8306 108.7389 114.6891 105.9888 109.2034 109.0335 107.6016 107.2367 110.9307 107.4034 112.5266 110.9058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 3 3 3 11 11 11 1 1 1 3 3 3 10 10 10 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 2 4 5 2 4 5 2 4 5 6 7 8 6 7 8 6 7 8 62.9111 -174.657 -59.2716 179.4576 -58.1106 57.2749 -62.4286 60.0033 175.3888 -65.8799 173.5137 53.179 178.0391 57.4327 -62.9019 59.9958 -60.6106 179.0547 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 56 100 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 11 11 11 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= 2775 NPrTT= 14090 LenC2= 2496 LenP2D= 8405. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 3.86D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00454 0.05153 0.07098 0.08242 0.08804 0.09039 0.10093 0.13788 0.18611 0.19592 0.23788 0.24995 0.25003 0.25062 0.25619 0.26674 0.27406 0.28937 0.30194 0.39422 0.44465 0.52251 0.52923 0.54426 0.54751 0.55147 RFO step: Lambda=-4.55137603D-08. 1 2 0.00040281 0.00000008 0.00000008 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 3.48897 3.48252 2.69293 2.65931 2.65706 2.64602 2.64838 2.64354 2.96834 2.96574 1.89952 1.91838 1.90288 1.85449 1.85297 2.03057 1.90355 1.90069 1.98604 1.86772 1.91046 1.89171 1.88423 1.88538 1.95709 1.88368 1.93949 1.91168 1.11876 -3.02983 -0.99845 -3.11192 -0.97732 1.05405 -1.05408 1.08052 3.11189 -0.97360 -3.08421 1.11931 -3.01736 1.15521 -0.92445 1.20715 -0.90346 -2.98312 0.00002 0.00003 -0.00009 0.00000 0.00006 0.00001 0.00006 0.00006 0.00004 0.00005 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00006 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00013 0.00011 0.00003 0.00000 0.00003 0.00002 -0.00001 -0.00007 0.00004 0.00002 0.00002 0.00002 -0.00003 -0.00006 0.00005 0.00003 -0.00002 0.00000 -0.00003 -0.00001 -0.00040 -0.00037 -0.00040 -0.00036 -0.00032 -0.00035 -0.00039 -0.00035 -0.00038 -0.00041 -0.00043 -0.00040 -0.00046 -0.00048 -0.00045 -0.00044 -0.00046 -0.00043 0.00005 0.00011 -0.00015 -0.00001 0.00011 0.00000 0.00011 0.00010 0.00010 0.00013 0.00005 -0.00004 -0.00003 0.00002 0.00008 -0.00007 -0.00006 0.00003 -0.00005 -0.00003 0.00014 -0.00004 -0.00007 0.00001 0.00000 -0.00006 0.00014 -0.00003 0.00087 0.00087 0.00089 0.00092 0.00091 0.00094 0.00100 0.00099 0.00101 0.00008 0.00008 0.00008 0.00000 -0.00001 0.00000 -0.00004 -0.00005 -0.00005 0.00005 0.00011 -0.00021 -0.00001 0.00012 0.00000 0.00010 0.00011 0.00023 0.00024 0.00008 -0.00004 0.00000 0.00004 0.00008 -0.00014 -0.00002 0.00005 -0.00003 -0.00001 0.00010 -0.00009 -0.00003 0.00004 -0.00002 -0.00006 0.00011 -0.00004 0.00047 0.00050 0.00049 0.00056 0.00059 0.00059 0.00061 0.00064 0.00063 -0.00033 -0.00035 -0.00032 -0.00046 -0.00049 -0.00046 -0.00048 -0.00051 -0.00048 3.48902 3.48262 2.69271 2.65931 2.65718 2.64602 2.64848 2.64365 2.96857 2.96598 1.89959 1.91834 1.90289 1.85452 1.85305 2.03043 1.90353 1.90074 1.98601 1.86771 1.91056 1.89162 1.88420 1.88541 1.95708 1.88363 1.93960 1.91164 1.11923 -3.02932 -0.99796 -3.11136 -0.97673 1.05464 -1.05347 1.08115 3.11252 -0.97392 -3.08457 1.11899 -3.01782 1.15472 -0.92491 1.20667 -0.90397 -2.98360 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000025 0.001014 0.000403 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.848454e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 3 4 5 6 7 8 9 9 9 10 9 10 10 11 11 11 10 11 1.8463 1.8429 1.425 1.4072 1.4061 1.4002 1.4015 1.3989 1.5708 1.5694 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 1 1 1 3 3 10 2 2 2 4 4 5 6 6 6 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 3 10 11 10 11 11 4 5 9 5 9 9 7 8 9 8 9 9 108.8343 109.9152 109.0271 106.2542 106.1674 116.3431 109.0654 108.9017 113.7917 107.0127 109.461 108.3872 107.9584 108.0242 112.1333 107.9272 111.1246 109.5314 -DE/DX = 0.0|-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 1 1 1 3 3 3 11 11 11 1 1 1 3 3 3 10 10 9 9 9 9 9 9 9 9 9 9 9 9 9 9 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2.366199 2.386511 2.366528 0.000000 2.736807 1.774457 2.325322 1.360305 1.360103 2.956263 2.989033 3.741411 1.527492 0.000000 2.712611 3.298027 2.319493 2.931675 3.725894 1.351912 1.349409 1.352763 1.518165 2.565077 0.000000 1.0590266 0.7737595 0.7068886 -24.34860 -24.34853 -24.34684 -10.20564 -10.17524 -10.12608 -9.24686 -9.24276 -7.07376 -7.06930 -7.05805 -7.05777 -7.05396 -7.05382 -1.27985 -1.24605 -1.20484 -1.18310 -1.18009 -1.17268 -0.89038 -0.84874 -0.76633 -0.70101 -0.63369 -0.59779 -0.58913 -0.58401 -0.55818 -0.55626 -0.53307 -0.50084 -0.44874 -0.44420 -0.43952 -0.43557 -0.41835 -0.41132 -0.41077 -0.40464 -0.39786 -0.38997 -0.38262 -0.37126 -0.33979 -0.33128 -0.32103 -0.31951 -0.09593 -0.07085 -0.03063 0.02753 0.04401 0.05116 0.06987 0.12858 0.15328 0.15830 0.21685 0.23132 0.26133 0.28108 0.28703 0.31478 0.32509 0.37893 0.39269 0.39742 0.54298 0.55891 0.57493 0.60292 0.63648 0.67467 0.69282 0.71069 0.74650 0.75994 0.77748 0.78952 0.82928 0.84697 0.87429 0.88179 0.89711 0.93965 0.96742 0.97113 0.98864 1.04124 1.06108 1.09452 1.13382 1.13642 1.16037 1.18931 1.76298 1.84930 1.87068 1.91211 2.00340 2.09562 5.79273 5.83228 5.84353 5.84952 5.86901 5.88975 8.64066 8.71510 22.15640 22.31456 22.42270 52.86648 52.90092 52.92240 52.93835 52.96335 53.00284 217.53492 217.61091 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.76673 -100.76198 -24.35216 -24.35052 -24.34912 -24.34860 -24.34853 -24.34684 -10.20564 -10.17524 -10.12608 -9.24686 -9.24276 -7.07376 -7.06930 -7.05805 -7.05777 -7.05396 -7.05382 -1.27985 -1.24605 -1.20484 -1.18310 -1.18009 -1.17268 -0.89038 -0.84874 -0.76633 -0.70101 -0.63369 -0.59779 -0.58913 -0.58401 -0.55818 -0.55626 -0.53307 -0.50084 -0.44874 -0.44420 -0.43952 -0.43557 -0.41835 -0.41132 -0.41077 -0.40464 -0.39786 -0.38997 -0.38262 -0.37126 -0.33979 -0.33128 -0.32103 -0.31951 -0.09593 -0.07085 -0.03063 0.02753 0.04401 0.05116 0.06987 0.12858 0.15328 0.15830 0.21685 0.23132 0.26133 0.28108 0.28703 0.31478 0.32509 0.37893 0.39269 0.39742 0.54298 0.55891 0.57493 0.60292 0.63648 0.67467 0.69282 0.71069 0.74650 0.75994 0.77748 0.78952 0.82928 0.84697 0.87429 0.88179 0.89711 0.93965 0.96742 0.97113 0.98864 1.04124 1.06108 1.09452 1.13382 1.13642 1.16037 1.18931 1.76298 1.84930 1.87068 1.91211 2.00340 2.09562 5.79273 5.83228 5.84353 5.84952 5.86901 5.88975 8.64066 8.71510 22.15640 22.31456 22.42270 52.86648 52.90092 52.92240 52.93835 52.96335 53.00284 217.53492 217.61091 0.39718 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11684 -0.00025 0.00150 0.00000 -0.00004 0.00001 0.00000 0.00000 0.00054 0.00059 0.00145 -0.00055 -0.00009 0.00019 0.01979 -0.01774 0.02056 -0.00188 -0.00604 -0.00163 0.00302 0.00783 -0.00322 0.00101 0.00581 0.01027 0.00030 0.00169 0.00100 0.00035 0.00078 0.00020 -0.00025 0.00129 -0.00019 0.00032 -0.00190 -0.00016 0.00061 -0.00007 -0.00001 0.00020 0.00862 0.00364 -0.00027 0.00219 -0.00242 -0.00033 -0.00138 0.00136 -0.00192 -0.00122 -0.00136 0.00411 0.00483 0.01060 -0.00447 0.00323 -0.00024 0.00624 -0.00465 0.00616 -0.01281 0.00102 0.00664 0.00142 -0.00118 -0.00060 0.00060 0.00338 0.00159 -0.00352 0.00742 0.00217 -0.00352 0.00703 0.00093 0.00817 0.00419 0.01261 0.00562 -0.00340 -0.00101 0.00006 -0.00338 0.00124 -0.01031 -0.00886 0.00610 -0.00838 0.00263 0.00381 0.00182 0.00218 -0.00135 0.00303 -0.00044 -0.00246 0.00052 0.00009 0.00318 -0.00240 0.04813 0.09970 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-0.03014 -0.06845 0.11523 0.05686 -0.06481 -0.09235 0.09975 0.11070 -0.00723 0.00072 0.01298 -0.00763 0.00006 -0.00007 0.00135 -0.00131 -0.00049 0.00012 0.00014 -0.00001 -0.00072 0.00035 -0.00007 0.00175 -0.00216 -0.00036 0.00020 0.00070 0.00083 -0.00050 0.00010 0.00164 0.00657 0.00500 -0.00792 -0.00858 -0.00946 0.00358 -0.01022 -0.00896 -0.00638 0.00749 0.01170 0.00674 -0.04270 0.00721 -0.02206 -0.00895 0.00938 -0.03612 0.11328 0.00083 -0.05157 0.00374 -0.00695 0.09529 0.01269 0.01367 0.01590 0.02155 -0.03088 -0.02292 0.01348 -0.01093 0.00315 -0.05657 -0.03422 0.14218 0.09978 0.19907 -0.40250 0.06250 0.40598 0.31140 0.20776 0.05093 -0.19587 1.36817 0.43747 -0.46656 -1.04300 -0.47786 -1.61894 0.32864 -0.75434 -0.24017 -0.08963 -0.09591 0.01288 -0.51212 0.14152 -0.07966 0.01466 -0.03994 -0.06662 -0.13507 -0.37135 0.03313 0.12197 0.17442 0.24202 0.16839 -0.54240 0.11473 0.03248 -0.04455 -0.41612 -0.92897 0.85933 -1.50826 0.68532 0.01244 -0.98116 0.75376 -1.22952 -1.27049 0.02982 0.16941 0.12352 -0.00177 -0.02321 -0.10688 -0.07831 -0.05507 0.03880 0.08649 -0.16928 0.01887 -0.03447 0.00349 0.08401 -0.16336 -0.10225 0.02244 -0.02951 -0.01047 0.01700 -0.03722 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 0.74387 1.22395 0.97511 1.01003 1.10206 0.90443 1.80401 1.79074 1.79251 0.22625 0.22827 0.22761 0.95041 0.77174 0.79888 0.91028 0.68114 0.69560 0.74387 1.22396 0.97485 1.01032 1.10740 0.88084 1.80263 1.79711 1.78787 0.22658 0.22719 0.22788 0.93000 0.85820 0.74077 0.91637 0.80443 0.59706 1.13100 0.86123 1.02992 0.91453 1.42761 1.33945 1.15611 0.47616 0.43024 0.31876 1.13101 0.86123 1.03233 0.90046 1.41734 1.29202 1.21666 0.48456 0.39599 0.34897 1.13101 0.86122 1.03255 0.90090 1.22533 1.29407 1.40621 0.36388 0.39668 0.46787 1.13099 0.86123 1.03280 0.89583 1.41944 1.32444 1.19009 0.48804 0.42714 0.34477 1.13099 0.86122 1.03406 0.89470 1.41502 1.27464 1.24238 0.48296 0.39347 0.37364 1.13099 0.86122 1.03355 0.89661 1.18899 1.32729 1.41550 0.34352 0.42246 0.48762 1.17446 0.81383 0.75606 0.64327 0.94313 0.83941 0.73045 0.13157 0.08394 0.09052 1.17462 0.81390 0.78840 0.48029 0.84744 0.78094 0.79275 0.10184 0.08422 0.10907 1.17462 0.81397 0.82789 0.14126 0.85899 0.78698 0.73500 0.07111 0.06137 0.08353 0.1933 -0.1452 -1.0897 1.1162 -76.4171 -73.8845 -73.8031 0.6743 -1.1623 0.5892 -1.7155 0.8171 0.8985 0.6743 -1.1623 0.5892 -34.7738 13.7119 52.7685 -10.8072 8.3237 18.0222 -9.5300 3.9301 13.2784 -1.7099 -876.1076 -572.0212 -459.9736 -39.8760 45.9071 -39.1378 -5.0666 42.0998 -12.5877 -241.6644 -220.5147 -165.9100 -7.4411 13.0109 -8.3610 0 0 0 0 0 0 0 0 0 0 0 220.92851919999993 AuxInfo=1/0/N:9,10,11,1,2,3,4,5,6,7,8/E:(7,8)(9,10,11)/rA:11ClClFFFFFFCCC/rB:;;;;;;;s1s3;s2s4s5s9;s6s7s8s9;/rC:;;;;;;;;;;; 0.000000 3.458543 0.000000 2.671749 4.085063 0.000000 4.058637 2.659088 2.747380 0.000000 3.044863 2.655553 2.769769 2.261680 0.000000 3.076779 3.105699 3.646559 3.787268 4.433388 0.000000 4.058885 3.798908 2.871366 2.748637 4.297996 2.266006 0.000000 3.121055 4.711880 2.713241 4.267185 4.835218 2.264880 2.264497 0.000000 1.846283 2.863400 1.425036 2.433229 2.416132 2.465661 2.452034 2.426503 0.000000 2.802111 1.842868 2.398153 1.407248 1.406056 3.189248 3.015621 3.854905 1.570779 0.000000 2.785871 3.397370 2.395662 3.076860 3.854574 1.400213 1.401462 1.398902 1.569401 2.667994 0.000000 0.9932819 0.7225222 0.6664450 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= 122 122 122 122 122 MxSgAt= 11 MxSgA2= 11. 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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= 2775 NPrTT= 14090 LenC2= 2472 LenP2D= 8256. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 4.57D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 123 123 123 123 123 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -1632.41958815779 -1632.37781838415 0.041769773643 -1632.60857722426 -0.230758840113 -1632.60960139310 -0.001024168837 -1632.61389522577 -0.004293832675 -1632.61404738095 -0.000152155183 -1632.61406638287 -0.000019001918 -1632.61406775595 -0.000001373083 -1632.61397122189 0.000096534061 -1632.61397145164 -0.000000229750 -1632.61397140725 0.000000044396 -1632.61397148660 -0.000000079353 -1632.61397148721 -0.000000000613 -1632.61397148730 -0.000000000086 -1632.61397148733 -0.000000000029 -1632.61397149 15 1.628356366980e+03 -5.869220843654e+03 1.612389779992e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103841. IVT= 67712 IEndB= 67712 NGot= 402653184 MDV= 370573472 LenX= 370573472 LenY= 370557155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.60465982e-02 -5.71127953e-02 -4.28734367e-01 1 2 3 4 5 6 7 8 9 10 11 17 17 9 9 9 9 9 9 6 6 6 0.000876803 -0.017011859 -0.023338256 0.007237826 0.016068373 -0.029222168 -0.002138511 -0.019129945 0.042942686 -0.002537156 0.028484637 0.033975226 0.029540185 -0.030071944 0.004270263 -0.001050738 0.024182599 -0.040399642 0.000113841 0.027269829 0.036633621 -0.033702002 -0.028200945 0.002725834 0.003009751 0.002721861 -0.012744650 -0.004780589 0.000223334 -0.010491823 0.003430589 -0.004535938 -0.004351093 0.042942686 0.021024287 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1632.63350609706 -1632.63354362728 -0.000037530225 -1632.63354289586 0.000000731423 -1632.63354413524 -0.000001239375 -1632.63354415085 -0.000000015613 -1632.63354415237 -0.000000001523 -1632.63354415244 -0.000000000068 -1632.63354415242 0.000000000020 -1632.63354415243 -0.000000000015 -1632.63354415 9 1.627232849655e+03 -5.804171304802e+03 1.580780526101e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103841. IVT= 67712 IEndB= 67712 NGot= 402653184 MDV= 370573472 LenX= 370573472 LenY= 370557155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.769938 -100.766612 -24.353684 -24.352857 -24.351254 -24.349813 -24.348906 -24.347977 -10.211957 -10.183371 -10.138286 -9.248564 -9.245484 -7.075813 -7.072439 -7.059919 -7.059606 -7.056872 -7.056741 -1.246064 -1.217023 -1.178870 -1.165752 -1.164265 -1.157926 -0.873843 -0.835329 -0.757352 -0.695588 -0.625819 -0.581906 -0.574721 -0.571281 -0.547868 -0.543293 -0.519147 -0.490548 -0.439213 -0.436111 -0.430474 -0.427323 -0.412808 -0.408553 -0.406622 -0.400055 -0.394837 -0.389547 -0.380815 -0.371543 -0.339326 -0.332248 -0.323925 -0.321007 -0.118071 -0.104004 -0.066698 -0.011978 0.002002 0.006884 0.014951 0.081532 0.103498 0.120010 0.211524 0.230137 0.254999 0.270591 0.285984 0.315855 0.321915 0.377528 0.388168 0.396225 0.541491 0.557234 0.577683 0.606020 0.635335 0.671168 0.690454 0.713885 0.740977 0.763299 0.783202 0.786281 0.824491 0.830376 0.857435 0.875507 0.899369 0.933570 0.941538 0.964459 0.978978 1.019192 1.044860 1.075323 1.091972 1.134162 1.151395 1.159109 1.719579 1.810508 1.851246 1.879229 1.975470 2.073730 5.790831 5.829109 5.837769 5.842786 5.861278 5.880170 8.613755 8.670867 22.141136 22.300955 22.397096 52.844154 52.879117 52.907175 52.917199 52.944542 52.989442 217.499731 217.556543 137.016847 137.016812 37.166438 37.166336 37.166322 37.166649 37.166620 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0.04268 0.11196 0.17380 0.01363 0.02696 0.14556 0.28706 0.09465 -0.15650 0.21648 0.59721 0.55966 1.79270 -0.27225 0.57437 -0.41679 -0.83956 -1.11564 1.33892 -0.09357 0.30164 0.17929 -0.00542 -0.01921 -0.05572 -0.10775 -0.06635 0.02372 0.09123 -0.14002 0.01960 -0.04296 0.00122 0.08522 -0.14091 0.12312 0.00259 -0.04656 -0.02079 0.01792 -0.03071 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 0.74389 1.22393 0.97530 1.01025 1.10477 0.90693 1.80398 1.79171 1.79054 0.22647 0.22833 0.22805 0.94730 0.78177 0.77030 0.92505 0.72382 0.68447 0.74389 1.22394 0.97515 1.01045 1.10924 0.89007 1.80248 1.79609 1.78777 0.22685 0.22756 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-4.73817783e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2568 -0.0914 -1.2043 1.2348 -76.7429 -74.1923 -73.9851 0.7611 -1.1994 0.6162 -1.7695 0.7811 0.9884 0.7611 -1.1994 0.6162 -36.8974 11.6759 54.3561 -11.1398 7.6733 18.3217 -9.9453 2.9493 13.0912 -2.1650 -934.8784 -599.1164 -489.0843 -42.0703 43.7281 -41.3273 -7.3212 38.4575 -12.6830 -255.6813 -235.7767 -173.4517 -7.9635 11.6428 -9.1813 0 -1632.6335442 2.373E-9 4.051E-5 -1.3155527,0.580733,0.7348197,0.5658819,-0.8917211,0.4581052 C01 [X(C3Cl2F6)] 0.1010453 -0.0359515 -0.4738178 @ 0.000006789 0.000005611 -0.000038192 -0.000000102 0.000047769 -0.000004929 0.000012710 0.000026512 -0.000095198 0.000015449 -0.000008409 0.000016032 0.000040383 -0.000039773 0.000000613 -0.000000705 0.000022310 0.000010614 -0.000027622 0.000026075 0.000054584 -0.000046752 -0.000042011 0.000005941 -0.000006558 -0.000114870 0.000077074 -0.000032905 0.000055870 0.000017222 0.000039314 0.000020917 -0.000043760 220.92851919999993 AuxInfo=1/0/N:9,10,11,1,2,3,4,5,6,7,8/E:(7,8)(9,10,11)/rA:11ClClFFFFFFCCC/rB:;;;;;;;s1s3;s2s4s5s9;s6s7s8s9;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000061193 EM64L-G09RevD.01 4-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(C3Cl2F6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.92851919999993 0 1 AuxInfo=1/0/N:9,10,11,1,2,3,4,5,6,7,8/E:(7,8)(9,10,11)/rA:11ClClFFFFFFCCC/rB:;;;;;;;s1s3;s2s4s5s9;s6s7s8s9;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25494.inp" -scrdir="/scratch/" chk=000061193-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000061193 1 2 3 4 5 6 7 8 9 10 11 35 35 19 19 19 19 19 19 12 12 12 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 3 3 1 1 1 1 1 1 0 0 0 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| 0.000148 0.000058 0.009189 0.004612 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.968762e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 963.5244483113 126 288 126 53 53 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 11 11 11 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 220.92851919999993 AuxInfo=1/0/N:9,10,11,1,2,3,4,5,6,7,8/E:(7,8)(9,10,11)/rA:11ClClFFFFFFCCC/rB:;;;;;;;s1s3;s2s4s5s9;s6s7s8s9;/rC:;;;;;;;;;;; 0.000000 3.458543 0.000000 2.671749 4.085063 0.000000 4.058637 2.659088 2.747380 0.000000 3.044863 2.655552 2.769769 2.261680 0.000000 3.076778 3.105699 3.646560 3.787268 4.433388 0.000000 4.058884 3.798908 2.871366 2.748638 4.297996 2.266007 0.000000 3.121054 4.711879 2.713241 4.267184 4.835218 2.264879 2.264496 0.000000 1.846283 2.863399 1.425036 2.433229 2.416132 2.465660 2.452034 2.426503 0.000000 2.802111 1.842868 2.398152 1.407249 1.406056 3.189248 3.015621 3.854905 1.570779 0.000000 2.785870 3.397370 2.395663 3.076861 3.854574 1.400214 1.401463 1.398901 1.569400 2.667994 0.000000 C3Cl2F6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 220.92851919999993 AuxInfo=1/0/N:9,10,11,1,2,3,4,5,6,7,8/E:(7,8)(9,10,11)/rA:11ClClFFFFFFCCC/rB:;;;;;;;s1s3;s2s4s5s9;s6s7s8s9;/rC:;;;;;;;;;;; 0.9932820 0.7225222 0.6664451 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= 2775 NPrTT= 14090 LenC2= 2472 LenP2D= 8256. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 4.57D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 124 124 124 124 124 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -1632.40460735365 -1632.28429705775 0.120310295891 -1632.62568827827 -0.341391220513 -1632.62447054863 0.001217729640 -1632.63319982318 -0.008729274550 -1632.63337346509 -0.000173641914 -1632.63342459312 -0.000051128027 -1632.63342659271 -0.000001999590 -1632.63360083175 -0.000174239042 -1632.63360108738 -0.000000255629 -1632.63360101942 0.000000067955 -1632.63360115759 -0.000000138168 -1632.63360116018 -0.000000002584 -1632.63360116037 -0.000000000189 -1632.63360116039 -0.000000000024 -1632.63360116038 0.000000000005 -1632.63360116 16 1.627232753216e+03 -5.804171026279e+03 1.580780223591e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104041. IVT= 67912 IEndB= 67912 NGot= 402653184 MDV= 370573272 LenX= 370573272 LenY= 370556955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 11. Will process 12 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111 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= 402652944 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33039850. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 1.07D-14 2.78D-09 XBig12= 7.48D+01 3.03D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.07D-14 2.78D-09 XBig12= 2.32D+01 6.66D-01. 33 vectors produced by pass 2 Test12= 1.07D-14 2.78D-09 XBig12= 1.89D-01 1.16D-01. 33 vectors produced by pass 3 Test12= 1.07D-14 2.78D-09 XBig12= 6.53D-04 3.96D-03. 33 vectors produced by pass 4 Test12= 1.07D-14 2.78D-09 XBig12= 2.84D-07 6.81D-05. 11 vectors produced by pass 5 Test12= 1.07D-14 2.78D-09 XBig12= 1.05D-10 1.14D-06. 3 vectors produced by pass 6 Test12= 1.07D-14 2.78D-09 XBig12= 2.76D-14 2.26D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-15 Solved reduced A of dimension 179 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 52.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 46.443 2.558 54.528 4.764 -3.369 57.865 65.813 4.534 96.172 12.792 -11.410 117.940 (Enter /mnt/data/applications/G09/g09/l716.exe) PT247.900S Sun Jun 4 07:06:39 2017 -100.76996 -100.76660 -24.35368 -24.35287 -24.35125 -24.34981 -24.34891 -24.34799 -10.21196 -10.18338 -10.13829 -9.24858 -9.24547 -7.07583 -7.07243 -7.05993 -7.05962 -7.05686 -7.05673 -1.24607 -1.21702 -1.17888 -1.16575 -1.16427 -1.15793 -0.87385 -0.83533 -0.75736 -0.69559 -0.62582 -0.58191 -0.57472 -0.57128 -0.54787 -0.54330 -0.51915 -0.49055 -0.43921 -0.43611 -0.43047 -0.42733 -0.41281 -0.40855 -0.40663 -0.40006 -0.39484 -0.38955 -0.38082 -0.37155 -0.33933 -0.33225 -0.32393 -0.32102 -0.11808 -0.10401 -0.06670 -0.01199 0.00201 0.00688 0.01495 0.08153 0.10349 0.12001 0.21151 0.23014 0.25497 0.27058 0.28599 0.31585 0.32190 0.37743 0.38819 0.39622 0.54149 0.55720 0.57772 0.60599 0.63529 0.67117 0.69044 0.71388 0.74097 0.76328 0.78321 0.78627 0.82455 0.83036 0.85742 0.87549 0.89936 0.93359 0.94150 0.96445 0.97900 1.01918 1.04488 1.07533 1.09200 1.13417 1.15136 1.15910 1.71957 1.81048 1.85126 1.87926 1.97547 2.07374 5.79079 5.82909 5.83768 5.84273 5.86122 5.88014 8.61375 8.67085 22.14114 22.30095 22.39709 52.84415 52.87911 52.90717 52.91719 52.94454 52.98944 217.49973 217.55653 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl F F F F F F C C C 0.132941 0.105829 -0.108029 -0.099283 -0.099224 -0.127962 -0.123743 -0.123226 -0.117927 0.096325 0.464298 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl F F F F F F C C C 0.132941 0.105829 -0.108029 -0.099283 -0.099224 -0.127962 -0.123743 -0.123226 -0.117927 0.096325 0.464298 0.00000 -1.44181611e-01 1.63777306e-01 -4.33870630e-01 4.64427231e+01 2.55842039e+00 5.45281344e+01 4.76373090e+00 -3.36934823e+00 5.78647772e+01 -4.7309 0.0023 0.0027 0.0033 8.4755 11.0692 32.7484 78.6909 138.0061 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 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 32.6706 78.6860 138.0061 161.9864 183.5686 229.6939 263.7190 279.0942 289.9426 292.9336 345.7841 379.4827 399.9189 427.4810 481.2955 517.5496 558.3426 641.9758 815.3524 867.1965 928.7685 989.0033 1007.5463 1067.4692 1080.9289 1112.9833 1171.6397 21.0101 22.4676 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