Gaussian 09 GINC-KIMIK2024 CBGUSER 000238417 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 231.84030639999997 0 1 AuxInfo=1/0/N:8,9,10,1,2,3,4,5,6,7/E:(2,3)(4,5,6,7)(8,9)/CRV:1.3,10.1/rA:10ClClClClFFO1C3CC/rB:;;;;;;s7;s1s2s5s8;s3s4s6s8;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4919.inp" -scrdir="/scratch/" chk=000238417.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000238417 1 2 3 4 5 6 7 8 9 10 35 35 35 35 19 19 16 12 12 12 34.9688527 34.9688527 34.9688527 34.9688527 18.9984033 18.9984033 15.9949146 12.0000000 12.0000000 12.0000000 3 3 3 3 1 1 0 0 0 0 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 1 2 3 4 5 6 7 8 8 9 9 10 10 9 10 8 9 10 1.7639 1.7561 1.7562 1.764 1.3563 1.3563 1.1908 1.5514 1.5514 estimate D2E/DX2|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 7 7 9 1 1 1 2 2 5 3 3 3 4 4 6 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 9 10 10 2 5 8 5 8 8 4 6 8 6 8 8 122.4188 122.3921 115.189 108.9225 109.8529 108.4921 109.7633 109.8054 109.98 108.9713 109.7402 109.7733 109.8361 108.3948 110.0991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 10 10 10 7 7 7 9 9 9 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 1 2 5 1 2 5 3 4 6 3 4 6 107.964 -10.9754 -131.8622 -72.0708 168.9898 48.103 -11.2354 107.6865 -132.149 168.7993 -72.2787 47.8858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 46 100 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 10 10 10 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= 2926 NPrTT= 13736 LenC2= 2514 LenP2D= 7947. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 4.44D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.01115 0.03022 0.07146 0.10682 0.11646 0.12552 0.16297 0.20258 0.22363 0.25000 0.25000 0.25000 0.25149 0.25702 0.26749 0.27158 0.27552 0.29186 0.29899 0.35802 0.48075 0.53718 1.05457 RFO step: Lambda=-1.93148270D-06. 1 2 3 0.00232088 0.00000383 0.00000000 0.00000277 0.00000160 0.00000160 R1 R2 R3 R4 R5 R6 R7 R8 R9 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 3.52712 3.47630 3.47640 3.52713 2.66977 2.66970 2.33815 2.94880 2.94884 2.12668 2.12660 2.02990 1.93082 1.89321 1.85413 1.89070 1.93890 1.95583 1.93082 1.89071 1.93881 1.89319 1.85408 1.95599 1.61671 -0.48413 -2.60175 -1.52407 2.65828 0.54066 -0.48432 1.61642 -2.60201 2.65645 -1.52599 0.53877 0.00037 -0.00023 -0.00024 0.00036 -0.00025 -0.00025 0.00003 0.00032 0.00032 0.00006 0.00007 -0.00014 0.00000 0.00002 0.00000 0.00016 -0.00001 -0.00017 0.00000 0.00016 0.00000 0.00002 0.00000 -0.00018 0.00004 0.00005 -0.00002 0.00002 0.00003 -0.00005 0.00002 0.00002 -0.00005 0.00005 0.00005 -0.00002 0.00144 -0.00122 -0.00123 0.00141 -0.00067 -0.00065 0.00027 0.00089 0.00087 -0.00007 -0.00006 0.00013 0.00002 0.00030 -0.00084 0.00144 -0.00063 -0.00032 0.00003 0.00142 -0.00063 0.00033 -0.00083 -0.00035 0.00120 0.00205 0.00088 0.00142 0.00227 0.00110 0.00237 0.00155 0.00124 0.00215 0.00133 0.00102 0.00122 -0.00055 -0.00055 0.00119 -0.00037 -0.00036 -0.00009 0.00064 0.00065 0.00043 0.00045 -0.00087 -0.00015 -0.00065 -0.00006 0.00005 0.00104 -0.00027 -0.00017 0.00004 0.00106 -0.00066 -0.00002 -0.00030 0.00168 0.00132 0.00071 0.00072 0.00036 -0.00025 -0.00016 0.00022 -0.00075 0.00081 0.00119 0.00021 0.00266 -0.00177 -0.00178 0.00261 -0.00105 -0.00101 0.00018 0.00153 0.00152 0.00036 0.00039 -0.00075 -0.00013 -0.00035 -0.00090 0.00148 0.00041 -0.00059 -0.00013 0.00146 0.00043 -0.00033 -0.00086 -0.00066 0.00289 0.00337 0.00159 0.00214 0.00262 0.00084 0.00222 0.00177 0.00049 0.00296 0.00252 0.00124 3.52978 3.47453 3.47462 3.52974 2.66872 2.66869 2.33833 2.95033 2.95036 2.12704 2.12699 2.02915 1.93069 1.89287 1.85323 1.89217 1.93931 1.95525 1.93068 1.89217 1.93924 1.89287 1.85322 1.95533 1.61959 -0.48076 -2.60016 -1.52193 2.66091 0.54150 -0.48210 1.61820 -2.60152 2.65942 -1.52347 0.54000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000367 0.000155 0.005916 0.002322 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.293779e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 2 3 4 5 6 7 8 8 9 9 10 10 9 10 8 9 10 1.8665 1.8396 1.8396 1.8665 1.4128 1.4127 1.2373 1.5604 1.5605 -DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0003 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 7 7 9 1 1 1 2 2 5 3 3 3 4 4 6 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 9 10 10 2 5 8 5 8 8 4 6 8 6 8 8 121.8499 121.8454 116.3046 110.6277 108.4731 106.2339 108.3289 111.0908 112.061 110.6276 108.3295 111.0856 108.4721 106.2307 112.0699 -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 = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 7 7 7 10 10 10 7 7 7 9 9 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 1 2 5 1 2 5 3 4 6 3 4 92.6305 -27.7385 -149.0695 -87.3227 152.3084 30.9774 -27.7497 92.6143 -149.084 152.2034 -87.4326 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 231.84030639999997 AuxInfo=1/0/N:8,9,10,1,2,3,4,5,6,7/E:(2,3)(4,5,6,7)(8,9)/CRV:1.3,10.1/rA:10ClClClClFFO1C3CC/rB:;;;;;;s7;s1s2s5s8;s3s4s6s8;/rC:;;;;;;;;;; 0.000000 2.864307 0.000000 4.725069 5.399222 0.000000 4.385009 4.726509 2.865323 0.000000 2.564295 2.556212 4.592260 2.836449 0.000000 2.836607 4.592909 2.555903 2.564122 3.128629 0.000000 3.521985 2.869631 2.868786 3.517908 3.374161 3.376840 0.000000 2.693347 2.708734 2.708220 2.691765 2.384203 2.385870 1.190776 0.000000 1.763870 1.756130 4.138446 3.317510 1.356278 2.892292 2.409507 1.551439 0.000000 3.317023 4.139116 1.756195 1.763982 2.891722 1.356261 2.409161 1.551390 2.619646 0.000000 1.1700645 0.5156660 0.5108313 -24.34182 -18.84721 -10.12934 -10.12932 -10.07443 -9.23555 -9.23553 -9.22947 -9.22943 -7.06179 -7.06179 -7.05585 -7.05585 -7.04718 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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 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 -100.75441 -100.75441 -100.74843 -100.74843 -24.34184 -24.34182 -18.84721 -10.12934 -10.12932 -10.07443 -9.23555 -9.23553 -9.22947 -9.22943 -7.06179 -7.06179 -7.05585 -7.05585 -7.04718 -7.04718 -7.04640 -7.04640 -7.04078 -7.04078 -7.04043 -7.04043 -1.20711 -1.20171 -1.07960 -0.89086 -0.89011 -0.81306 -0.81257 -0.71771 -0.64218 -0.58169 -0.56034 -0.52207 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-0.00026 -0.00031 -0.01489 -0.01352 -0.01050 0.01921 -0.01251 -0.00311 0.00176 -0.01521 -0.03188 -0.02757 0.03882 -0.05578 0.00117 0.07456 0.04694 -0.01142 -0.04616 -0.02098 -0.02666 -0.02929 0.07122 -0.08613 -0.02021 0.06737 0.01545 -0.02372 0.01686 0.06157 -0.04805 -0.00284 0.17392 -0.23203 0.14401 0.38345 -0.28232 0.50672 0.52765 -0.01913 -0.01559 -0.38158 -0.19829 0.60173 -0.05907 1.36579 -1.07099 -1.79692 -1.34097 -0.68490 -0.14047 0.02637 -0.08386 0.31077 -0.00819 0.03454 -0.34727 0.21533 0.05486 0.17857 -0.30139 -0.79581 -0.12220 -0.80870 -0.32406 -1.15491 0.36246 0.49277 -0.47578 -0.72189 0.62622 1.07417 -0.56244 0.80610 0.28774 -0.05332 -0.02645 0.69616 2.49220 0.26177 0.76091 -0.15603 -0.08814 -0.11779 -0.08400 0.11906 0.15664 -0.04307 -0.10177 -0.04513 0.00343 -0.00519 -0.06258 -0.04365 0.04394 0.31140 -0.26328 0.49645 -0.04035 -0.08295 -0.00367 0.01358 -0.03643 -0.09196 0.01129 0.06582 -0.05458 0.10479 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 0.74387 1.22396 0.97479 1.01065 1.10074 0.89279 1.80271 1.79894 1.78614 0.22670 0.22718 0.22818 0.92987 0.88000 0.71733 0.90176 0.83788 0.54032 0.74386 1.22397 0.97478 1.01048 1.09980 0.88798 1.79014 1.79591 1.80184 0.22792 0.22718 0.22685 0.76825 0.84388 0.91791 0.64243 0.74142 0.88870 0.74386 1.22397 0.97478 1.01048 1.09980 0.88803 1.79015 1.79598 1.80177 0.22792 0.22718 0.22686 0.76826 0.84476 0.91701 0.64251 0.74329 0.88682 0.74387 1.22396 0.97479 1.01066 1.10074 0.89281 1.80272 1.79907 1.78601 0.22670 0.22716 0.22820 0.92989 0.88170 0.71556 0.90183 0.84105 0.53713 1.13100 0.86124 1.03019 0.90388 1.41686 1.25356 1.25568 0.47214 0.36452 0.37132 1.13100 0.86124 1.03020 0.90386 1.41682 1.25079 1.25848 0.47211 0.36289 0.37296 1.13254 0.85905 0.99022 0.83330 1.35190 1.10756 0.92085 0.38858 0.16047 0.29833 1.17454 0.81391 0.79573 0.22125 0.89640 0.88928 0.70745 -0.09692 0.04223 0.17247 1.17455 0.81373 0.74106 0.83935 0.89961 0.80826 0.77977 0.15597 0.14103 0.11969 1.17455 0.81373 0.74110 0.83899 0.89948 0.80731 0.78081 0.15606 0.14097 0.11965 -0.0009 0.3156 0.0024 0.3156 -82.3824 -87.3748 -81.6918 -0.0002 -1.2606 0.0107 1.4339 -3.5585 2.1245 -0.0002 -1.2606 0.0107 0.0185 9.4603 -0.0897 -0.0438 -4.4022 0.0028 0.0450 0.9390 -0.0343 -4.3135 -1685.8462 -533.5420 -481.2817 -0.1949 35.5293 -0.2440 0.0679 12.7157 -0.0406 -360.2271 -364.5427 -162.4823 -0.0476 6.7827 -0.1390 0 0 0 0 0 0 0 0 0 0 231.84030639999997 AuxInfo=1/0/N:8,9,10,1,2,3,4,5,6,7/E:(2,3)(4,5,6,7)(8,9)/CRV:1.3,10.1/rA:10ClClClClFFO1C3CC/rB:;;;;;;s7;s1s2s5s8;s3s4s6s8;/rC:;;;;;;;;;; 0.000000 3.047455 0.000000 4.702654 5.611067 0.000000 4.972724 4.705193 3.047504 0.000000 2.674083 2.648506 4.679710 3.241624 0.000000 3.239839 4.679472 2.648534 2.674045 2.723115 0.000000 3.459760 3.020726 3.020610 3.459516 3.565011 3.565117 0.000000 2.747202 2.808016 2.807990 2.747166 2.467177 2.467292 1.237296 0.000000 1.866470 1.839581 4.200148 3.554844 1.412781 2.875895 2.450214 1.560440 0.000000 3.553549 4.200658 1.839634 1.866477 2.876325 1.412744 2.450179 1.560459 2.651060 0.000000 1.0493188 0.5004333 0.4613462 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= 129 129 129 129 129 MxSgAt= 10 MxSgA2= 10. 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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= 2926 NPrTT= 13736 LenC2= 2496 LenP2D= 7832. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 5.64D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 129 129 129 129 129 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 0 1 -2228.43138055740 -2228.21084310810 0.220537449295 -2228.62143997340 -0.410596865301 -2228.61298062051 0.008459352894 -2228.64666198144 -0.033681360928 -2228.64753714606 -0.000875164625 -2228.64759765370 -0.000060507637 -2228.64759958941 -0.000001935713 -2228.64760047722 -0.000000887809 -2228.64771695714 -0.000116479922 -2228.64771725946 -0.000000302321 -2228.64771723513 0.000000024334 -2228.64771726365 -0.000000028519 -2228.64771726460 -0.000000000948 -2228.64771726474 -0.000000000144 -2228.64771726473 0.000000000008 -2228.64771726474 -0.000000000006 -2228.64771726 17 2.223149074520e+03 -7.294943386752e+03 1.840923544473e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779709. IVT= 72426 IEndB= 72426 NGot= 939524096 MDV= 900920640 LenX= 900920640 LenY= 900902775 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.42837930e-04 1.24149385e-01 9.37978089e-04 1 2 3 4 5 6 7 8 9 10 17 17 17 17 9 9 8 6 6 6 -0.009609435 0.021298658 0.042005183 -0.032954100 -0.026109126 -0.016399441 0.032993819 -0.025867657 0.016575722 0.009733523 0.020918642 -0.042170610 0.001377418 0.036876261 -0.032268005 -0.001545847 0.037051897 0.031891745 0.000039319 -0.076479826 0.000145587 -0.000126631 0.062049081 0.000014001 0.015569643 -0.024848284 0.008315002 -0.015477709 -0.024889646 -0.008109185 0.076479826 0.028889776 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2228.67691294010 -2228.67744542823 -0.000532488124 -2228.67736712338 0.000078304845 -2228.67746177420 -0.000094650816 -2228.67746326865 -0.000001494452 -2228.67755327614 -0.000090007492 -2228.67755357820 -0.000000302058 -2228.67755352564 0.000000052561 -2228.67755358440 -0.000000058758 -2228.67755358742 -0.000000003020 -2228.67755358760 -0.000000000181 -2228.67755358764 -0.000000000042 -2228.67755358765 -0.000000000008 -2228.67755359 13 2.221973835455e+03 -7.215276771085e+03 1.801905540732e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779709. IVT= 72426 IEndB= 72426 NGot= 939524096 MDV= 900920640 LenX= 900920640 LenY= 900902775 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= 8778 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 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 -100.758267 -100.758256 -100.755557 -100.755551 -24.341638 -24.341626 -18.852139 -10.142677 -10.142653 -10.089143 -9.236764 -9.236733 -9.234212 -9.234198 -7.063453 -7.063442 -7.061171 -7.061165 -7.048603 -7.048592 -7.048112 -7.048102 -7.045777 -7.045771 -7.045404 -7.045398 -1.180648 -1.173113 -1.055783 -0.862922 -0.860422 -0.801061 -0.800366 -0.721642 -0.647729 -0.571159 -0.548046 -0.507519 -0.506950 -0.488981 -0.478364 -0.454394 -0.421843 -0.397608 -0.397463 -0.382660 -0.373097 -0.339372 -0.337017 -0.328117 -0.324576 -0.315497 -0.311967 -0.304424 -0.304420 -0.286675 -0.173927 -0.116253 -0.097116 -0.072706 -0.033392 -0.020604 0.023117 0.071029 0.150118 0.182493 0.242432 0.248362 0.263397 0.293244 0.311052 0.327107 0.337453 0.393030 0.434718 0.449255 0.527513 0.546662 0.550588 0.565214 0.594366 0.613537 0.632189 0.633003 0.652266 0.671982 0.680113 0.712287 0.718109 0.741309 0.784338 0.788947 0.838684 0.841099 0.859143 0.931688 0.949164 0.950337 0.968366 0.977762 0.992249 1.062776 1.117680 1.582649 1.776135 1.888838 5.811951 5.819987 5.827626 5.842096 5.843843 5.849081 5.852902 5.853021 5.859226 5.865835 5.870691 5.881113 8.509161 8.624641 8.661049 8.699123 22.229972 22.406701 22.429280 41.438912 52.880472 52.922372 217.374820 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 0.74389 1.22393 0.97514 1.01089 1.10355 0.90415 1.80156 1.80219 1.78233 0.22718 0.22712 0.22912 0.91037 0.91883 0.66097 0.91340 0.92952 0.52293 0.74389 1.22394 0.97512 1.01067 1.10347 0.90078 1.79072 1.79764 1.79793 0.22814 0.22732 0.22751 0.77166 0.86231 0.86441 0.69738 0.82064 0.82059 0.74389 1.22394 0.97512 1.01067 1.10347 0.90078 1.79072 1.79774 1.79783 0.22814 0.22731 0.22752 0.77155 0.86370 0.86311 0.69725 0.82303 0.81838 0.74389 1.22393 0.97514 1.01089 1.10354 0.90415 1.80155 1.80226 1.78227 0.22718 0.22711 0.22913 0.91028 0.91968 0.66021 0.91328 0.93086 0.52173 1.13106 0.86121 1.03326 0.91518 1.41275 1.15487 1.32975 0.47989 0.33860 0.43032 1.13106 0.86121 1.03326 0.91517 1.41262 1.15276 1.33200 0.47980 0.33755 0.43142 1.13264 0.85898 0.99395 0.85767 1.34804 1.07136 0.92079 0.40124 0.17882 0.30352 1.17465 0.81394 0.79874 0.25914 0.87821 0.87391 0.69558 -0.11226 0.03851 0.18572 1.17487 0.81370 0.74793 0.83791 0.85930 0.73489 0.76344 0.13597 0.12773 0.12962 1.17487 0.81370 0.74793 0.83791 0.85913 0.73428 0.76420 0.13600 0.12764 0.12967 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 Cl Cl Cl Cl F F O C C C 0.112939 0.135880 0.135848 0.112914 -0.086888 -0.086856 -0.066998 0.393852 -0.325359 -0.325333 0.00000 -9.99835628e-05 7.12373682e-03 1.06029145e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0003 0.0181 0.0003 0.0181 -81.8816 -88.8629 -80.6838 0.0045 -0.4444 0.0298 1.9278 -5.0534 3.1256 0.0045 -0.4444 0.0298 -0.0218 19.9044 -0.0815 -0.0596 -0.9489 -0.0038 0.0351 4.1468 -0.0585 -4.9681 -1772.8059 -475.5031 -631.6702 -0.2824 50.0552 -0.3381 -0.2636 13.9585 -0.3074 -371.2023 -393.9360 -182.8517 -0.0757 12.5094 -0.2083 0 -2228.6775536 5.008E-9 2.643E-4 1.433306,-3.7571159,2.3238099,0.0033397,-0.3304128,0.0221727 C01 [X(C3Cl4F2O1)] -0.0001 0.0071237 0.000106 @ -0.000081565 0.000081520 0.000346458 0.000173716 0.000073250 0.000153016 -0.000173771 0.000078827 -0.000152583 0.000078365 0.000075706 -0.000343755 0.000087649 -0.000213688 0.000161813 -0.000087897 -0.000207308 -0.000163150 -0.000003616 -0.000028771 -0.000034636 -0.000001444 -0.000334804 0.000094288 -0.000443033 0.000241124 -0.000708632 0.000451595 0.000234144 0.000647182 231.84030639999997 AuxInfo=1/0/N:8,9,10,1,2,3,4,5,6,7/E:(2,3)(4,5,6,7)(8,9)/CRV:1.3,10.1/rA:10ClClClClFFO1C3CC/rB:;;;;;;s7;s1s2s5s8;s3s4s6s8;/rC:;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000238417 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 24 C1[X(C3Cl4F2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 231.84030639999997 0 1 AuxInfo=1/0/N:8,9,10,1,2,3,4,5,6,7/E:(2,3)(4,5,6,7)(8,9)/CRV:1.3,10.1/rA:10ClClClClFFO1C3CC/rB:;;;;;;s7;s1s2s5s8;s3s4s6s8;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26324.inp" -scrdir="/scratch/" chk=000238417-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 000238417 1 2 3 4 5 6 7 8 9 10 35 35 35 35 19 19 16 12 12 12 34.9688527 34.9688527 34.9688527 34.9688527 18.9984033 18.9984033 15.9949146 12.0000000 12.0000000 12.0000000 3 3 3 3 1 1 0 0 0 0 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| 0.000687 0.000264 0.002663 0.001218 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.207244e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 962.7197945806 132 288 132 56 56 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 10 10 10 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 231.84030639999997 AuxInfo=1/0/N:8,9,10,1,2,3,4,5,6,7/E:(2,3)(4,5,6,7)(8,9)/CRV:1.3,10.1/rA:10ClClClClFFO1C3CC/rB:;;;;;;s7;s1s2s5s8;s3s4s6s8;/rC:;;;;;;;;;; 0.000000 3.047456 0.000000 4.702655 5.611067 0.000000 4.972724 4.705193 3.047503 0.000000 2.674083 2.648507 4.679710 3.241624 0.000000 3.239840 4.679473 2.648534 2.674045 2.723114 0.000000 3.459760 3.020726 3.020609 3.459516 3.565011 3.565117 0.000000 2.747203 2.808017 2.807989 2.747166 2.467177 2.467292 1.237296 0.000000 1.866470 1.839581 4.200147 3.554844 1.412782 2.875895 2.450213 1.560440 0.000000 3.553549 4.200658 1.839634 1.866477 2.876325 1.412744 2.450179 1.560459 2.651060 0.000000 C3Cl4F2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 231.84030639999997 AuxInfo=1/0/N:8,9,10,1,2,3,4,5,6,7/E:(2,3)(4,5,6,7)(8,9)/CRV:1.3,10.1/rA:10ClClClClFFO1C3CC/rB:;;;;;;s7;s1s2s5s8;s3s4s6s8;/rC:;;;;;;;;;; 1.0493188 0.5004333 0.4613461 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= 2926 NPrTT= 13736 LenC2= 2496 LenP2D= 7832. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 5.64D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 128 129 129 129 129 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 0 1 -2228.43089311757 -2227.70123255425 0.729660563318 -2228.19246801513 -0.491235460883 -2228.66146243613 -0.468994421002 -2228.67271723745 -0.011254801319 -2228.67596783678 -0.003250599325 -2228.67736054239 -0.001392705609 -2228.67745166683 -0.000091124441 -2228.67745273326 -0.000001066433 -2228.67756891448 -0.000116181215 -2228.67756912891 -0.000000214437 -2228.67756857207 0.000000556848 -2228.67756924284 -0.000000670771 -2228.67756925754 -0.000000014699 -2228.67756925815 -0.000000000609 -2228.67756925817 -0.000000000019 -2228.67756925818 -0.000000000017 -2228.67756926 17 2.221973757400e+03 -7.215276343807e+03 1.801905222568e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779917. IVT= 72634 IEndB= 72634 NGot= 939524096 MDV= 900920432 LenX= 900920432 LenY= 900902567 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= 8778 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= 10. Will process 11 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111 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= 939523860 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39710746. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 1.29D-14 3.03D-09 XBig12= 1.44D+02 4.58D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 1.29D-14 3.03D-09 XBig12= 6.33D+01 1.77D+00. 30 vectors produced by pass 2 Test12= 1.29D-14 3.03D-09 XBig12= 4.00D-01 1.40D-01. 30 vectors produced by pass 3 Test12= 1.29D-14 3.03D-09 XBig12= 1.80D-03 7.61D-03. 30 vectors produced by pass 4 Test12= 1.29D-14 3.03D-09 XBig12= 8.64D-07 1.27D-04. 16 vectors produced by pass 5 Test12= 1.29D-14 3.03D-09 XBig12= 2.63D-10 2.91D-06. 3 vectors produced by pass 6 Test12= 1.29D-14 3.03D-09 XBig12= 1.67D-13 6.14D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 169 with 33 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 74.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 81.666 1.144 79.903 -0.007 0.000 62.286 122.636 0.429 163.455 -0.017 0.002 136.064 (Enter /mnt/data/applications/G09/g09/l716.exe) PT230.300S 2018-01-11T13:49:20.000+01:00 -100.75827 -100.75826 -100.75556 -100.75555 -24.34164 -24.34163 -18.85214 -10.14268 -10.14265 -10.08914 -9.23677 -9.23674 -9.23421 -9.23420 -7.06346 -7.06345 -7.06117 -7.06116 -7.04861 -7.04860 -7.04812 -7.04811 -7.04578 -7.04577 -7.04540 -7.04540 -1.18065 -1.17311 -1.05579 -0.86292 -0.86042 -0.80106 -0.80037 -0.72164 -0.64773 -0.57116 -0.54805 -0.50752 -0.50695 -0.48898 -0.47837 -0.45440 -0.42185 -0.39761 -0.39747 -0.38266 -0.37310 -0.33938 -0.33702 -0.32812 -0.32458 -0.31550 -0.31197 -0.30443 -0.30442 -0.28668 -0.17393 -0.11625 -0.09712 -0.07270 -0.03339 -0.02060 0.02311 0.07103 0.15013 0.18249 0.24244 0.24837 0.26341 0.29326 0.31109 0.32711 0.33745 0.39304 0.43472 0.44926 0.52751 0.54666 0.55059 0.56521 0.59436 0.61354 0.63218 0.63300 0.65226 0.67199 0.68012 0.71227 0.71809 0.74130 0.78433 0.78895 0.83868 0.84110 0.85913 0.93168 0.94918 0.95033 0.96835 0.97775 0.99225 1.06276 1.11769 1.58265 1.77614 1.88886 5.81196 5.82000 5.82762 5.84210 5.84385 5.84908 5.85290 5.85302 5.85923 5.86584 5.87069 5.88111 8.50916 8.62464 8.66105 8.69912 22.22997 22.40670 22.42928 41.43891 52.88047 52.92237 217.37482 217.51106 217.54306 217.58441 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 Cl Cl Cl Cl F F O C C C 0.112912 0.135868 0.135834 0.112886 -0.086913 -0.086882 -0.066992 0.393826 -0.325284 -0.325256 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl Cl Cl Cl F F O C C C 0.112912 0.135868 0.135834 0.112886 -0.086913 -0.086882 -0.066992 0.393826 -0.325284 -0.325256 0.00000 -9.85063099e-05 1.34355995e-04 -7.09139469e-03 8.16658171e+01 1.14416271e+00 7.99034251e+01 -6.54843318e-03 4.80454128e-04 6.22864093e+01 -15.8100 -7.5469 -6.3597 -0.0035 -0.0015 -0.0014 32.8005 51.5930 127.3839 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.7383 51.5617 127.3827 152.9649 162.0410 201.7501 210.6216 274.3929 279.3527 321.3160 337.4935 342.7028 402.0286 464.5416 554.2178 621.8446 637.3667 712.3104 802.6459 890.4996 969.3065 1033.5423 1114.6445 1661.8217 23.2938 27.7170 25.4213 21.3458 28.2567 23.0951 22.3797 23.4451 24.2373 18.5322 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