Gaussian 09 GINC-KIMIK2133 CBGUSER 000087207 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 150.94759999999997 0 1 AuxInfo=1/0/N:6,8,7,5,1,2,4,3/E:(5,6)/CRV:3.3,7.1/rA:14ClClOO1CCC3CHHHHHH/rB:;;;s1s2;s5;s3s4s5;s3;s6;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16825.inp" -scrdir="/scratch/" chk=000087207.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000087207 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 35 16 16 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 3 4 5 5 6 6 6 8 8 8 5 5 7 8 7 6 7 9 10 11 12 13 14 1.7846 1.7888 1.3679 1.4313 1.2252 1.524 1.5211 1.0962 1.0963 1.0964 1.0932 1.0941 1.0942 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 7 1 1 1 2 2 6 5 5 5 9 9 10 3 3 4 3 3 3 12 12 13 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 8 2 6 7 6 7 7 9 10 11 10 11 11 4 5 5 12 13 14 13 14 14 115.7441 108.9295 110.4088 106.9662 108.8631 108.5478 113.0335 112.0068 111.178 111.4929 107.1202 107.0259 107.7707 124.721 110.2823 124.9612 108.1039 110.2466 110.2376 108.7179 108.7223 110.7438 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 8 8 7 7 7 1 1 1 2 2 2 7 7 7 1 1 2 2 6 6 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 4 5 12 13 14 9 10 11 9 10 11 9 10 11 3 4 3 4 3 4 0.0072 177.9288 179.9813 61.2667 -61.304 55.9281 175.7361 -63.9768 175.4593 -64.7327 55.5544 -63.8416 55.9664 176.2535 -89.6443 88.2712 152.9614 -29.1231 32.0832 -150.0014 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 65 100 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 14 14 14 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2346 NPrTT= 11210 LenC2= 2209 LenP2D= 7438. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 4.30D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00440 0.00482 0.01278 0.02116 0.04453 0.04958 0.05782 0.05830 0.07784 0.10361 0.10762 0.13521 0.15298 0.15645 0.16000 0.16015 0.16037 0.16423 0.19125 0.20559 0.24581 0.25000 0.25216 0.25335 0.28457 0.30387 0.30994 0.34090 0.34099 0.34193 0.34340 0.34385 0.35072 0.40720 0.51273 0.91480 RFO step: Lambda=-6.15072482D-06. 1 2 3 0.00275678 0.00000480 0.00000000 0.00000380 0.00000143 0.00000143 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 3.58840 3.53806 2.62705 2.80798 2.35034 2.87671 2.92422 2.08057 2.08610 2.08086 2.07484 2.08331 2.08353 2.01229 1.88743 1.90160 1.83246 1.91224 1.89215 2.03217 1.91615 1.91479 1.91552 1.90164 1.91478 1.90081 2.16817 1.90110 2.21366 1.82916 1.92052 1.91693 1.94535 1.94350 1.90726 -0.04701 3.07168 -3.14063 1.04910 -1.05120 1.06838 -3.12549 -1.03758 3.13008 -1.06379 1.02412 -0.99874 1.09058 -3.10470 -1.52301 1.59493 2.74613 -0.41912 0.58141 -2.58384 0.00076 -0.00103 0.00020 -0.00005 -0.00013 0.00014 -0.00037 0.00011 0.00012 0.00017 0.00015 0.00007 0.00006 -0.00041 0.00007 0.00000 -0.00006 0.00006 -0.00002 -0.00005 0.00025 0.00018 0.00015 -0.00021 -0.00021 -0.00017 0.00022 -0.00002 -0.00020 -0.00040 -0.00006 0.00004 0.00008 0.00006 0.00026 -0.00005 -0.00003 -0.00001 0.00016 -0.00015 -0.00009 -0.00009 -0.00008 0.00003 0.00004 0.00004 0.00002 0.00003 0.00003 0.00003 0.00006 -0.00001 0.00001 -0.00004 -0.00002 0.00078 -0.00027 0.00012 0.00081 -0.00036 -0.00055 -0.00077 -0.00010 -0.00007 -0.00020 -0.00024 -0.00024 -0.00023 -0.00007 -0.00049 -0.00026 -0.00050 0.00001 0.00064 0.00050 0.00007 0.00018 0.00017 -0.00007 -0.00016 -0.00018 -0.00017 0.00004 0.00016 0.00031 -0.00029 -0.00035 0.00001 -0.00001 0.00029 -0.00015 0.00075 0.00006 0.00002 0.00006 0.00114 0.00121 0.00119 0.00040 0.00047 0.00046 0.00165 0.00171 0.00170 0.00009 0.00101 0.00060 0.00152 -0.00030 0.00062 0.00398 -0.00370 0.00058 0.00047 -0.00019 0.00026 -0.00153 0.00033 0.00038 0.00047 0.00041 0.00016 0.00014 -0.00197 0.00079 -0.00044 -0.00127 0.00079 0.00020 -0.00008 0.00152 0.00120 0.00092 -0.00128 -0.00132 -0.00108 0.00089 -0.00021 -0.00069 -0.00323 -0.00042 0.00028 0.00036 0.00028 0.00249 -0.00197 -0.00253 -0.00030 0.00135 -0.00164 -0.00176 -0.00166 -0.00167 -0.00061 -0.00050 -0.00051 0.00026 0.00037 0.00035 0.00295 0.00240 0.00259 0.00203 0.00142 0.00086 0.00477 -0.00397 0.00070 0.00128 -0.00055 -0.00028 -0.00230 0.00023 0.00031 0.00027 0.00017 -0.00008 -0.00008 -0.00203 0.00030 -0.00069 -0.00176 0.00079 0.00084 0.00042 0.00158 0.00138 0.00109 -0.00135 -0.00148 -0.00126 0.00072 -0.00017 -0.00054 -0.00292 -0.00071 -0.00006 0.00037 0.00027 0.00278 -0.00211 -0.00179 -0.00023 0.00136 -0.00159 -0.00062 -0.00045 -0.00048 -0.00021 -0.00003 -0.00006 0.00190 0.00208 0.00205 0.00304 0.00340 0.00319 0.00355 0.00112 0.00148 3.59317 3.53409 2.62775 2.80927 2.34979 2.87643 2.92191 2.08081 2.08641 2.08113 2.07501 2.08322 2.08344 2.01025 1.88773 1.90091 1.83070 1.91303 1.89298 2.03259 1.91774 1.91617 1.91661 1.90029 1.91329 1.89955 2.16888 1.90093 2.21312 1.82625 1.91982 1.91686 1.94571 1.94377 1.91004 -0.04912 3.06990 -3.14087 1.05047 -1.05279 1.06775 -3.12594 -1.03806 3.12988 -1.06382 1.02406 -0.99683 1.09266 -3.10265 -1.51996 1.59833 2.74932 -0.41557 0.58254 -2.58236 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001026 0.000224 0.009950 0.002758 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.389527e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 3 4 5 5 6 6 6 8 8 8 5 5 7 8 7 6 7 9 10 11 12 13 14 1.8989 1.8723 1.3902 1.4859 1.2437 1.5223 1.5474 1.101 1.1039 1.1011 1.098 1.1024 1.1026 -DE/DX = 0.0008|-DE/DX = -0.001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 7 1 1 1 2 2 6 5 5 5 9 9 10 3 3 4 3 3 3 12 12 13 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 8 2 6 7 6 7 7 9 10 11 10 11 11 4 5 5 12 13 14 13 14 14 115.2956 108.1416 108.9539 104.9922 109.5631 108.412 116.4346 109.7875 109.7094 109.7514 108.956 109.7086 108.9084 124.2268 108.9251 126.8334 104.8032 110.0379 109.8319 111.4601 111.3543 109.2777 -DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 8 8 7 7 7 1 1 1 2 2 2 7 7 7 1 1 2 2 6 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 4 5 12 13 14 9 10 11 9 10 11 9 10 11 3 4 3 4 3 -2.6933 175.9945 -179.9449 60.1092 -60.2296 61.2136 -179.0774 -59.4492 179.3405 -60.9505 58.6777 -57.2234 62.4856 -177.8862 -87.2618 91.3826 157.3418 -24.0138 33.3125 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = 0.0001|-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 0 150.94759999999997 AuxInfo=1/0/N:6,8,7,5,1,2,4,3/E:(5,6)/CRV:3.3,7.1/rA:14ClClOO1CCC3CHHHHHH/rB:;;;s1s2;s5;s3s4s5;s3;s6;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;; 0.000000 2.907884 0.000000 3.295936 3.869657 0.000000 3.368636 2.950495 2.298197 0.000000 1.784602 1.788797 2.372229 2.439433 0.000000 2.721063 2.699093 2.698172 3.655682 1.523995 0.000000 2.661346 2.691568 1.367920 1.225245 1.521090 2.539745 0.000000 4.501771 5.016040 1.431301 2.702257 3.702572 4.099378 2.370795 0.000000 2.909383 3.693792 2.506634 4.071535 2.185487 1.096240 2.852826 3.845307 0.000000 3.703602 2.945362 2.842890 3.780702 2.175263 1.096348 2.780128 4.078149 1.763894 0.000000 2.972117 2.867538 3.771675 4.531917 2.179249 1.096423 3.493577 5.185194 1.762882 1.771407 0.000000 5.135367 5.874290 2.053361 3.773510 4.423721 4.517429 3.279136 1.093248 4.029835 4.465493 5.580239 0.000000 5.162070 5.080219 2.080744 2.703278 4.074934 4.476662 2.671222 1.094088 4.418739 4.214563 5.566603 1.777613 0.000000 4.500497 5.328959 2.080701 2.703600 4.052132 4.733741 2.671397 1.094178 4.489532 4.886881 5.776869 1.777735 1.800632 0.000000 1.9591146 1.0592101 0.9283642 -10.03570 -9.96326 -9.91400 -9.19791 -9.19056 -7.02397 -7.01677 -7.00963 -7.00915 -7.00235 -7.00163 -1.05424 -0.97183 -0.86225 -0.76701 -0.71292 -0.67275 -0.60334 -0.52586 -0.48107 -0.46523 -0.44259 -0.42922 -0.40809 -0.40022 -0.37505 -0.36389 -0.35308 -0.32509 -0.29973 -0.28583 -0.27953 -0.27030 -0.26581 -0.24847 -0.08233 -0.03306 0.01886 0.04624 0.08500 0.10280 0.12150 0.14436 0.16257 0.16590 0.17642 0.18190 0.20605 0.22028 0.23035 0.25195 0.26435 0.28815 0.31536 0.32230 0.35329 0.36235 0.39474 0.42388 0.44979 0.49141 0.53642 0.58012 0.59686 0.63983 0.67819 0.68437 0.70662 0.70762 0.73274 0.75195 0.80081 0.81625 0.83771 0.86850 0.93618 0.95426 1.02394 1.04130 1.04759 1.06530 1.09675 1.11639 1.17979 1.29026 1.62847 1.69388 5.86822 5.88612 5.88788 5.89894 5.90673 5.90960 8.65319 8.76629 22.35861 22.49163 22.52860 22.60221 41.48007 41.51918 217.53787 217.65892 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 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 -100.71723 -100.71000 -18.83266 -18.78293 -10.05353 -10.03570 -9.96326 -9.91400 -9.19791 -9.19056 -7.02397 -7.01677 -7.00963 -7.00915 -7.00235 -7.00163 -1.05424 -0.97183 -0.86225 -0.76701 -0.71292 -0.67275 -0.60334 -0.52586 -0.48107 -0.46523 -0.44259 -0.42922 -0.40809 -0.40022 -0.37505 -0.36389 -0.35308 -0.32509 -0.29973 -0.28583 -0.27953 -0.27030 -0.26581 -0.24847 -0.08233 -0.03306 0.01886 0.04624 0.08500 0.10280 0.12150 0.14436 0.16257 0.16590 0.17642 0.18190 0.20605 0.22028 0.23035 0.25195 0.26435 0.28815 0.31536 0.32230 0.35329 0.36235 0.39474 0.42388 0.44979 0.49141 0.53642 0.58012 0.59686 0.63983 0.67819 0.68437 0.70662 0.70762 0.73274 0.75195 0.80081 0.81625 0.83771 0.86850 0.93618 0.95426 1.02394 1.04130 1.04759 1.06530 1.09675 1.11639 1.17979 1.29026 1.62847 1.69388 5.86822 5.88612 5.88788 5.89894 5.90673 5.90960 8.65319 8.76629 22.35861 22.49163 22.52860 22.60221 41.48007 41.51918 217.53787 217.65892 0.39718 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11684 -0.00022 -0.00136 0.00000 -0.00004 -0.00004 0.00000 0.00000 0.00096 0.00066 0.01844 -0.02442 -0.01251 -0.00632 -0.00885 0.00578 -0.00831 -0.00563 -0.00280 -0.00593 -0.00123 -0.00032 0.00059 0.00143 0.00139 0.00025 -0.00013 0.00010 -0.00022 0.00014 -0.00098 0.00011 -0.00549 -0.00413 0.00695 -0.00088 0.00174 -0.00225 -0.00400 0.00116 0.00001 0.00052 -0.00028 -0.00026 -0.00388 -0.00093 -0.00048 -0.00457 0.00200 -0.00198 -0.00600 0.00099 -0.00063 -0.00491 -0.00729 -0.00512 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0.04433 0.00937 0.04865 -0.02180 -0.06418 -0.01292 0.02848 -0.08646 0.00575 -0.02579 -0.10764 0.00730 -0.07049 -0.11465 0.02048 0.00730 -0.00724 0.09553 -0.04540 0.10216 0.38509 -1.05626 -0.61596 -0.34878 0.03273 -1.35874 -0.77009 0.87366 -0.58873 -0.30681 0.05402 0.56889 -0.01261 -0.20089 0.37405 0.12361 0.22787 0.03636 -0.03721 -0.02324 -0.12434 0.43219 0.31176 -0.13670 0.00090 0.06574 0.15209 -0.25710 -0.45740 0.06063 0.01098 -0.67764 -0.34517 -0.55063 -0.63609 -0.66334 -1.02228 -0.14948 0.09699 0.84516 -1.75908 -0.32769 -0.87763 0.29596 -0.78335 -0.10951 0.20824 0.43794 0.37339 -0.00173 0.01494 0.01507 0.01378 0.00159 0.03020 -0.03144 -0.02312 0.02071 -0.17509 0.02021 0.02374 0.06268 -0.00877 -0.00593 -0.00499 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74385 1.22400 0.97448 1.01105 1.08872 0.92025 1.80125 1.80242 1.78439 0.22732 0.22707 0.22882 0.90579 0.92262 0.69024 0.91132 0.91233 0.52560 0.74384 1.22401 0.97441 1.01124 1.08857 0.91504 1.79491 1.79302 1.80009 0.22789 0.22797 0.22733 0.82491 0.80163 0.89223 0.77140 0.71112 0.86036 1.13231 0.85936 0.94893 0.86872 1.00081 1.19383 1.25873 0.13840 0.36502 0.46142 1.13252 0.85914 0.98037 0.84161 1.30546 1.07867 1.00157 0.41188 0.21519 0.35247 1.17449 0.81376 0.71262 0.91412 0.85287 0.87825 0.80192 0.17217 0.17162 0.10517 1.17421 0.81431 0.72677 0.65155 0.95539 0.86713 0.90296 0.21159 0.12270 0.16196 1.17454 0.81404 0.80356 0.14543 0.87890 0.84427 0.75295 -0.05955 0.05949 0.17409 1.17428 0.81435 0.75182 0.66006 0.70175 0.97574 0.99025 0.05953 0.19054 0.19634 0.50684 0.23584 0.50880 0.25335 0.50835 0.23583 0.51514 0.24390 0.51324 0.24119 0.51289 0.23883 -2.3476 -2.7486 -1.2545 3.8262 -54.0149 -65.0970 -59.9297 0.0181 -0.9539 0.6683 5.6656 -5.4165 -0.2491 0.0181 -0.9539 0.6683 -95.0059 -12.7104 -13.5980 -15.8739 -6.2520 -6.3438 -22.9947 -0.7246 -7.8849 1.8806 -947.3816 -385.8687 -331.7067 -10.5851 -15.6107 -12.7302 23.1508 -8.5926 22.7930 -227.2268 -224.4913 -119.8955 7.5287 -7.4997 -11.3085 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.94759999999997 AuxInfo=1/0/N:6,8,7,5,1,2,4,3/E:(5,6)/CRV:3.3,7.1/rA:14ClClOO1CCC3CHHHHHH/rB:;;;s1s2;s5;s3s4s5;s3;s6;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;; 0.000000 3.053711 0.000000 3.325823 3.987825 0.000000 3.492239 3.039031 2.329065 0.000000 1.898900 1.872261 2.392178 2.499803 0.000000 2.793029 2.780544 2.784299 3.738571 1.522289 0.000000 2.742374 2.780294 1.390174 1.243748 1.547428 2.609452 0.000000 4.546412 5.181898 1.485920 2.743376 3.775774 4.248065 2.430191 0.000000 2.969149 3.768394 2.492956 4.084737 2.159704 1.100991 2.848766 3.888497 0.000000 3.787444 2.961394 3.029444 3.882066 2.160898 1.103917 2.888563 4.348553 1.794560 0.000000 2.951841 2.939823 3.833011 4.599942 2.159361 1.101146 3.540832 5.311921 1.800668 1.794153 0.000000 5.121128 6.010494 2.060861 3.806355 4.449365 4.616460 3.308576 1.097956 4.023695 4.708394 5.658982 0.000000 5.233008 5.259139 2.132117 2.710498 4.155048 4.642762 2.719393 1.102440 4.466096 4.503068 5.734903 1.818395 0.000000 4.504760 5.450938 2.129605 2.741452 4.107654 4.856787 2.717156 1.102555 4.529871 5.120586 5.856187 1.817346 1.798218 0.000000 1.8305426 1.0164660 0.8738792 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= 106 106 106 106 106 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2346 NPrTT= 11210 LenC2= 2202 LenP2D= 7379. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 5.02D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 106 106 106 106 106 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -1225.83490586350 -1225.75016948454 0.084736378958 -1225.94680485460 -0.196635370061 -1225.86085152205 0.085953332555 -1226.01448303023 -0.153631508176 -1226.02969143416 -0.015208403932 -1226.03018057369 -0.000489139532 -1226.03026533139 -0.000084757697 -1226.03027274919 -0.000007417807 -1226.03042117670 -0.000148427503 -1226.03042115402 0.000000022677 -1226.03042106941 0.000000084613 -1226.03042133845 -0.000000269049 -1226.03042135778 -0.000000019326 -1226.03042135825 -0.000000000471 -1226.03042135825 -0.000000000002 -1226.03042135826 -0.000000000005 -1226.03042136 17 1.222658021943e+03 -4.011759204345e+03 1.008848432285e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18312505. IVT= 55082 IEndB= 55082 NGot= 4160749568 MDV= 4143369046 LenX= 4143369046 LenY= 4143356941 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.23630105e-01 -1.08138171e+00 -4.93573735e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 17 17 8 8 6 6 6 6 1 1 1 1 1 1 0.009686049 -0.011429263 0.039887413 0.021031701 0.025635176 -0.014227895 0.012769254 -0.019395394 -0.003725434 -0.011532332 0.029343324 0.003190110 -0.013928577 -0.020575004 -0.027602759 0.002029650 -0.009805826 -0.002249087 0.006811434 -0.008595971 0.000930521 -0.024163451 0.002450809 0.001535362 -0.004124027 -0.000116132 0.003829949 -0.001406345 0.003775895 -0.003993932 0.005380302 0.002301630 0.001485843 0.001610916 -0.006479480 -0.000827882 -0.002107217 0.006876721 -0.002052157 -0.002057356 0.006013514 0.003819947 0.039887413 0.013028528 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1226.04125604346 -1226.04136594299 -0.000109899530 -1226.04134078501 0.000025157981 -1226.04137718828 -0.000036403273 -1226.04137941876 -0.000002230473 -1226.04142208924 -0.000042670483 -1226.04142218484 -0.000000095602 -1226.04142198094 0.000000203906 -1226.04142224828 -0.000000267343 -1226.04142225867 -0.000000010395 -1226.04142225891 -0.000000000236 -1226.04142225892 -0.000000000011 -1226.04142225894 -0.000000000019 -1226.04142226 13 1.222069483955e+03 -3.981587631298e+03 9.942362550271e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18312505. IVT= 55082 IEndB= 55082 NGot= 4160749568 MDV= 4143369046 LenX= 4143369046 LenY= 4143356941 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= 5886 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 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 -100.712652 -100.710851 -18.834178 -18.787267 -10.059321 -10.048197 -9.969028 -9.922209 -9.191269 -9.189576 -7.017580 -7.016027 -7.003300 -7.002911 -7.001647 -7.000897 -1.037224 -0.959290 -0.831473 -0.751233 -0.706471 -0.674195 -0.602478 -0.518538 -0.470808 -0.454342 -0.439061 -0.421711 -0.402968 -0.398980 -0.373411 -0.363950 -0.349834 -0.329803 -0.294046 -0.281770 -0.278304 -0.271739 -0.264854 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2.549330 2.502041 2.521021 2.747213 2.426393 2.039317 1.442749 1.325818 1.690381 1.745985 1.056762 1.233173 1.147543 1.331594 1.303324 2.209118 1.435254 1.414766 1.788944 1.412060 1.915229 1.686949 2.361002 2.353877 1.714585 1.729228 2.291411 2.599595 3.102318 3.120342 3.128967 2.727209 2.799959 2.799156 3.157431 2.834257 2.980989 3.052828 2.738088 2.851010 3.055415 3.143497 3.178663 3.132214 2.652422 3.172019 2.625550 2.647871 2.658506 2.881466 3.288981 3.105256 5.084049 5.367066 16.523398 16.523784 16.532913 16.514909 16.536030 16.591741 34.767028 34.781020 57.409521 57.391240 57.394749 57.381229 105.849775 105.842288 561.708874 561.807346 1.222069483955D+03 PT311.200S 2017-06-16T14:39:57.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl O O C C C C H H H H H H 0.098496 0.110025 -0.227525 -0.178881 -0.596988 -0.588579 0.412293 -0.514643 0.257319 0.237848 0.255820 0.240957 0.245574 0.248284 0.00000 -10.04820 -9.96903 -9.92221 -9.19127 -9.18958 -7.01758 -7.01603 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-0.04852 0.11331 0.22078 -1.02634 -0.62837 -0.45810 0.02641 -1.51025 -0.39128 0.63280 0.72497 -0.46151 0.42547 0.16738 -0.08793 -0.21081 0.35425 0.22544 -0.06521 0.10243 0.06764 -0.10627 -0.10038 -0.33961 0.30911 -0.09372 0.00402 0.10023 0.13700 0.03068 -0.48878 -0.15161 0.05359 -0.56124 0.16375 -0.66080 -0.78621 0.61488 1.01703 -0.13338 0.08368 0.36484 0.67993 1.73943 -0.94606 -0.33252 0.72231 -0.19497 -0.09593 0.45390 0.35969 -0.00525 -0.01296 0.02017 0.00884 0.01980 0.00270 -0.01683 0.01236 0.01476 -0.17408 0.03609 0.01952 0.06051 -0.00596 -0.00309 0.00282 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74386 1.22398 0.97470 1.01144 1.08978 0.92504 1.80146 1.80190 1.78333 0.22768 0.22749 0.22945 0.90406 0.91150 0.66977 0.94198 0.93284 0.56986 0.74386 1.22399 0.97464 1.01138 1.09119 0.91909 1.79416 1.79240 1.80027 0.22823 0.22831 0.22759 0.81178 0.78981 0.89112 0.78569 0.73629 0.89213 1.13241 0.85928 0.95352 0.88908 0.98372 1.17675 1.25266 0.17081 0.37204 0.46827 1.13257 0.85910 0.98297 0.85068 1.29623 1.06884 1.00206 0.41360 0.22188 0.35892 1.17476 0.81371 0.72125 0.90695 0.81764 0.84874 0.75238 0.15441 0.15077 0.12976 1.17423 0.81433 0.72879 0.66194 0.95664 0.86161 0.90142 0.20754 0.11610 0.15472 1.17462 0.81406 0.80457 0.18262 0.86314 0.83590 0.74161 -0.05116 0.05405 0.17549 1.17438 0.81433 0.75334 0.67582 0.67268 0.97264 0.98190 0.06347 0.18897 0.19773 0.50330 0.23694 0.50458 0.25796 0.50511 0.23659 0.51240 0.24824 0.50896 0.24192 0.50877 0.23993 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl O O C C C C H H H H H H 0.029888 0.058066 -0.258543 -0.186846 -0.470355 -0.577329 0.405099 -0.495270 0.259757 0.237467 0.258297 0.239365 0.249112 0.251293 0.00000 -9.94007863e-01 -1.10068699e+00 -5.51776902e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5265 -2.7977 -1.4025 4.0221 -53.5255 -65.0916 -60.2376 -0.2891 -1.6827 1.1162 6.0927 -5.4734 -0.6194 -0.2891 -1.6827 1.1162 -98.6252 -12.5340 -13.7394 -16.1292 -6.2204 -5.9618 -23.2031 -0.4096 -7.3564 2.0050 -981.9622 -406.9731 -349.6915 -12.8947 -12.2091 -12.0457 31.9316 -4.8342 30.7830 -235.3344 -236.4823 -126.8551 10.1392 -6.0271 -12.1261 0 -1226.0414223 6.611E-9 3.869E-4 4.5298069,-4.0693042,-0.4605027,-0.2149157,-1.251029,0.8298764 C01 [X(C4H6Cl2O2)] -0.9940079 -1.100687 -0.5517769 @ 0.000055534 -0.000237161 0.000732889 -0.000679024 -0.000712116 0.000308844 -0.000095146 -0.000592998 -0.000162922 0.000206527 -0.000080754 -0.000052138 0.000411378 0.001329983 -0.001008308 -0.000215722 0.000398673 0.000306982 0.000050995 0.000143937 0.000166146 -0.000025705 0.000736438 0.000174201 0.000017645 -0.000220287 -0.000125574 -0.000012624 -0.000141555 -0.000157572 0.000117484 -0.000183620 -0.000086197 0.000112686 -0.000242114 -0.000048923 0.000045311 -0.000071710 -0.000176016 0.000010662 -0.000126715 0.000128588 150.94759999999997 AuxInfo=1/0/N:6,8,7,5,1,2,4,3/E:(5,6)/CRV:3.3,7.1/rA:14ClClOO1CCC3CHHHHHH/rB:;;;s1s2;s5;s3s4s5;s3;s6;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000087207 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C4H6Cl2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.94759999999997 0 1 AuxInfo=1/0/N:6,8,7,5,1,2,4,3/E:(5,6)/CRV:3.3,7.1/rA:14ClClOO1CCC3CHHHHHH/rB:;;;s1s2;s5;s3s4s5;s3;s6;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20543.inp" -scrdir="/scratch/" chk=000087207-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000087207 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 35 16 16 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 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 (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| 0.001373 0.000384 0.028707 0.008369 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.260141e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 539.2405119720 108 240 108 40 40 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.94759999999997 AuxInfo=1/0/N:6,8,7,5,1,2,4,3/E:(5,6)/CRV:3.3,7.1/rA:14ClClOO1CCC3CHHHHHH/rB:;;;s1s2;s5;s3s4s5;s3;s6;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;; 0.000000 3.053710 0.000000 3.325822 3.987825 0.000000 3.492239 3.039031 2.329065 0.000000 1.898900 1.872260 2.392178 2.499803 0.000000 2.793028 2.780543 2.784299 3.738571 1.522289 0.000000 2.742373 2.780294 1.390173 1.243749 1.547428 2.609451 0.000000 4.546412 5.181897 1.485920 2.743377 3.775774 4.248065 2.430191 0.000000 2.969149 3.768394 2.492955 4.084737 2.159704 1.100992 2.848765 3.888496 0.000000 3.787445 2.961393 3.029444 3.882067 2.160898 1.103918 2.888563 4.348553 1.794560 0.000000 2.951842 2.939823 3.833012 4.599943 2.159362 1.101146 3.540832 5.311921 1.800668 1.794153 0.000000 5.121127 6.010494 2.060861 3.806355 4.449365 4.616460 3.308576 1.097956 4.023694 4.708394 5.658982 0.000000 5.233008 5.259139 2.132117 2.710498 4.155048 4.642762 2.719393 1.102440 4.466096 4.503068 5.734904 1.818395 0.000000 4.504760 5.450938 2.129605 2.741452 4.107654 4.856787 2.717156 1.102554 4.529871 5.120587 5.856187 1.817346 1.798218 0.000000 C4H6Cl2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.94759999999997 AuxInfo=1/0/N:6,8,7,5,1,2,4,3/E:(5,6)/CRV:3.3,7.1/rA:14ClClOO1CCC3CHHHHHH/rB:;;;s1s2;s5;s3s4s5;s3;s6;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;; 1.8305432 1.0164661 0.8738794 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2346 NPrTT= 11210 LenC2= 2202 LenP2D= 7379. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 5.02D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 106 106 106 106 106 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -1225.84716301526 -1225.24931442500 0.597848590256 -1225.75634339786 -0.507028972859 -1226.03434604950 -0.278002651641 -1226.03350712596 0.000838923540 -1226.03408369427 -0.000576568307 -1226.04113557954 -0.007051885276 -1226.04141558736 -0.000280007816 -1226.04142381287 -0.000008225507 -1226.04142466144 -0.000000848575 -1226.04142198906 0.000002672377 -1226.04142209443 -0.000000105367 -1226.04142203506 0.000000059374 -1226.04142215215 -0.000000117097 -1226.04142216315 -0.000000010992 -1226.04142216363 -0.000000000482 -1226.04142216365 -0.000000000021 -1226.04142216365 0.000000000000 -1226.04142216 18 1.222069456360e+03 -3.981587693018e+03 9.942363025225e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18312681. IVT= 55258 IEndB= 55258 NGot= 4160749568 MDV= 4143368870 LenX= 4143368870 LenY= 4143356765 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= 5886 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 4160749316 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18291707. 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 6.04D-15 2.22D-09 XBig12= 1.10D+02 4.00D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 6.04D-15 2.22D-09 XBig12= 5.14D+01 1.34D+00. 42 vectors produced by pass 2 Test12= 6.04D-15 2.22D-09 XBig12= 3.02D-01 9.85D-02. 42 vectors produced by pass 3 Test12= 6.04D-15 2.22D-09 XBig12= 1.72D-04 1.40D-03. 30 vectors produced by pass 4 Test12= 6.04D-15 2.22D-09 XBig12= 2.71D-08 2.30D-05. 3 vectors produced by pass 5 Test12= 6.04D-15 2.22D-09 XBig12= 2.71D-12 2.10D-07. 1 vectors produced by pass 6 Test12= 6.04D-15 2.22D-09 XBig12= 4.98D-16 2.25D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 202 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 68.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 75.312 -5.101 70.645 -3.150 -0.036 58.652 108.527 -15.714 141.912 -11.643 5.872 102.256 (Enter /mnt/data/applications/G09/g09/l716.exe) PT186.200S 2017-06-16T14:40:39.000+02:00 -100.71266 -100.71085 -18.83417 -18.78727 -10.05932 -10.04820 -9.96903 -9.92221 -9.19128 -9.18957 -7.01759 -7.01603 -7.00331 -7.00292 -7.00164 -7.00089 -1.03722 -0.95929 -0.83147 -0.75123 -0.70647 -0.67419 -0.60248 -0.51854 -0.47081 -0.45434 -0.43906 -0.42171 -0.40297 -0.39898 -0.37341 -0.36395 -0.34983 -0.32980 -0.29405 -0.28177 -0.27830 -0.27174 -0.26486 -0.25046 -0.10003 -0.06381 -0.01067 0.02620 0.07874 0.09997 0.11039 0.13446 0.15460 0.15888 0.16824 0.17110 0.20919 0.21259 0.21768 0.24711 0.25254 0.27242 0.30056 0.31861 0.35139 0.35513 0.39780 0.42302 0.43857 0.47877 0.52468 0.57855 0.59950 0.63878 0.67952 0.68535 0.69759 0.71341 0.72865 0.75101 0.79605 0.80609 0.83356 0.86883 0.91897 0.94179 1.00843 1.02603 1.02949 1.06532 1.09171 1.11612 1.15958 1.24560 1.62269 1.67938 5.86209 5.88873 5.89688 5.90283 5.90420 5.91636 8.63108 8.72015 22.34246 22.48041 22.50770 22.58900 41.47141 41.51164 217.50782 217.59826 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl O O C C C C H H H H H H 0.029905 0.058125 -0.258557 -0.186871 -0.470418 -0.577362 0.405157 -0.495333 0.259768 0.237476 0.258304 0.239372 0.249127 0.251308 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 Cl Cl O O C C C C 0.029905 0.058125 -0.258557 -0.186871 -0.470418 0.178186 0.405157 0.244473 0.00000 -1.08114370e+00 4.60238929e-01 1.05980959e+00 7.53117616e+01 -5.10095209e+00 7.06447782e+01 -3.15017911e+00 -3.62707920e-02 5.86520261e+01 -9.5864 -3.6772 -0.0030 -0.0024 -0.0023 7.8364 30.1175 102.0747 119.8352 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 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 30.0960 102.0709 119.8316 173.6314 209.8906 237.2602 277.2924 291.4479 309.8732 319.2881 378.3642 492.8744 607.5007 679.3817 723.9771 800.8558 937.1829 1069.2446 1083.9142 1096.2832 1113.5002 1149.4995 1204.5400 1397.2682 1422.4511 1453.1176 1453.3746 1456.0765 1462.5984 1655.3430 3011.3059 3012.2844 3114.3693 3115.1377 3134.9338 3161.5503 7.2721 1.3004 2.6140 4.2646 9.0159 6.4061 1.2497 4.4945 2.8762 3.6170 7.9405 6.9394 6.3235 4.5149 7.2901 5.0363 4.6765 1.7680 2.1549 4.9296 1.2713 1.4726 4.4021 1.1946 1.1670 1.0486 1.0457 1.0470 1.0507 10.9151 1.0296 1.0355 1.0993 1.1047 1.1016 1.1052 0.0039 0.0080 0.0221 0.0757 0.2340 0.2125 0.0566 0.2249 0.1627 0.2173 0.6698 0.9932 1.3750 1.2278 2.2513 1.9031 2.4200 1.1909 1.4917 3.4906 0.9287 1.1464 3.7631 1.3742 1.3912 1.3046 1.3014 1.3079 1.3243 17.6220 5.5008 5.5358 6.2820 6.3158 6.3788 6.5086 0.9750 0.8006 0.9241 2.5618 3.8470 4.9449 0.3056 4.8366 3.8466 2.8671 7.9480 27.3048 79.6911 20.3397 15.3556 15.8234 8.2264 67.1399 237.8923 26.1262 0.9610 20.1199 66.7244 21.3612 12.5080 21.3660 6.2801 14.1539 12.7736 151.0153 23.5939 3.5755 4.2253 22.6608 5.1181 11.6178 17 17 8 8 6 6 6 6 1 1 1 1 1 1 0.10 -0.04 -0.09 -0.06 -0.04 0.11 -0.03 -0.18 0.18 0.02 0.31 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