Gaussian 09 GINC-KIMIK2032 CBGUSER 000129655 EM64L-G09RevD.01 5-Jul-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 103.4839 0 1 AuxInfo=1/0/N:5,6,4,1,3,2/CRV:2.3,5.1/rA:11ClOO1CCC3HHHHH/rB:;;s2;s1s4;s3s4;s4;s5;s5;s6;s2;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9199.inp" -scrdir="/scratch/" chk=000129655.chk nprocshared=4 mem=7GB #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 000129655 1 2 3 4 5 6 7 8 9 10 11 35 16 16 12 12 12 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 2 3 4 4 4 5 5 6 5 4 11 6 5 6 7 8 9 10 1.7823 1.4158 0.9726 1.227 1.5212 1.5135 1.0953 1.0943 1.0949 1.1039 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 4 2 2 2 5 5 6 1 1 1 4 4 8 3 3 4 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 11 5 6 7 6 7 7 4 8 9 8 9 9 4 10 10 107.5441 109.6645 109.0108 109.0092 109.4223 111.2662 108.4274 110.7009 108.0135 106.7119 111.603 111.1544 108.4724 124.2699 120.4362 115.2873 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 11 11 11 2 2 2 6 6 6 7 7 7 2 2 5 5 7 7 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 5 6 7 1 8 9 1 8 9 1 8 9 3 10 3 10 3 10 -174.7701 65.4535 -52.7314 60.9233 -178.7322 -57.4911 -179.5524 -59.2078 62.0333 -59.7573 60.5873 -178.1716 1.4045 -177.6628 -118.5217 62.411 119.9544 -59.1128 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 54 100 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= 1275 NPrTT= 6245 LenC2= 1222 LenP2D= 4520. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 78 RedAO= T EigKep= 5.49D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 54 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00175 0.00425 0.01116 0.04256 0.04357 0.05796 0.05913 0.05965 0.08068 0.14617 0.15676 0.16300 0.17487 0.18214 0.18735 0.21641 0.22404 0.25217 0.31042 0.31514 0.33251 0.34090 0.34455 0.34807 0.44772 0.52769 0.92872 RFO step: Lambda=-1.53093292D-06. 1 2 3 0.00210796 0.00000903 0.00000000 0.00000898 0.00000180 0.00000180 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 3.54639 2.72999 1.88890 2.37128 2.90558 2.90006 2.10571 2.08268 2.07740 2.10704 1.87537 1.94206 1.93760 1.91685 1.92100 1.89154 1.85211 1.93469 1.83998 1.85542 1.95393 1.93210 1.94327 2.11346 2.13075 2.03876 2.17941 0.03344 -2.00936 1.24529 -2.98874 -0.80930 -2.88243 -0.83327 1.34617 -0.86405 1.18511 -2.91863 -0.02284 3.14017 -2.18090 0.98211 2.05919 -1.06098 0.00046 0.00002 -0.00014 -0.00035 0.00022 -0.00003 -0.00004 -0.00006 0.00001 -0.00007 0.00035 0.00018 -0.00008 0.00001 -0.00009 -0.00007 0.00003 0.00006 -0.00010 -0.00010 0.00007 0.00010 -0.00004 -0.00017 -0.00003 0.00020 -0.00004 0.00000 0.00000 0.00005 0.00001 0.00009 0.00001 -0.00003 0.00005 -0.00003 -0.00007 0.00000 0.00006 0.00004 -0.00005 -0.00007 0.00006 0.00003 0.00042 -0.00028 0.00003 -0.00001 0.00028 -0.00022 -0.00012 -0.00005 -0.00004 0.00004 -0.00013 0.00011 -0.00003 -0.00008 -0.00040 0.00003 0.00038 -0.00040 -0.00021 -0.00013 0.00015 0.00010 0.00046 -0.00004 0.00025 -0.00019 -0.00539 -0.00492 -0.00532 -0.00054 -0.00096 -0.00018 -0.00078 -0.00121 -0.00043 -0.00052 -0.00095 -0.00017 -0.00001 -0.00066 0.00016 -0.00049 0.00011 -0.00054 0.00187 -0.00015 -0.00014 -0.00026 0.00077 -0.00010 -0.00016 -0.00007 -0.00006 -0.00021 0.00183 0.00127 -0.00019 0.00058 -0.00094 -0.00075 -0.00004 -0.00031 -0.00122 -0.00118 0.00093 0.00082 0.00074 -0.00061 -0.00016 0.00078 -0.00411 -0.00366 -0.00385 0.00194 0.00081 0.00308 0.00190 0.00077 0.00305 0.00092 -0.00021 0.00206 0.00382 0.00361 0.00300 0.00279 0.00439 0.00418 0.00230 -0.00043 -0.00012 -0.00027 0.00105 -0.00031 -0.00027 -0.00012 -0.00011 -0.00016 0.00169 0.00137 -0.00022 0.00050 -0.00134 -0.00071 0.00034 -0.00071 -0.00143 -0.00131 0.00108 0.00092 0.00119 -0.00066 0.00009 0.00059 -0.00950 -0.00858 -0.00918 0.00140 -0.00016 0.00290 0.00112 -0.00044 0.00261 0.00040 -0.00117 0.00189 0.00382 0.00295 0.00316 0.00230 0.00450 0.00363 3.54869 2.72955 1.88879 2.37101 2.90663 2.89975 2.10543 2.08256 2.07730 2.10688 1.87706 1.94343 1.93738 1.91735 1.91966 1.89083 1.85246 1.93398 1.83855 1.85411 1.95501 1.93302 1.94445 2.11281 2.13084 2.03935 2.16991 0.02486 -2.01854 1.24669 -2.98890 -0.80640 -2.88131 -0.83371 1.34878 -0.86365 1.18395 -2.91674 -0.01902 -3.14006 -2.17774 0.98441 2.06370 -1.05735 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000462 0.000129 0.008138 0.002107 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.257454e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 2 3 4 4 4 5 5 6 5 4 11 6 5 6 7 8 9 10 1.8767 1.4446 0.9996 1.2548 1.5376 1.5346 1.1143 1.1021 1.0993 1.115 -DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 4 2 2 2 5 5 6 1 1 1 4 4 8 3 3 4 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 11 5 6 7 6 7 7 4 8 9 8 9 9 4 10 10 107.4505 111.2716 111.0165 109.8274 110.0653 108.3772 106.1183 110.8495 105.4231 106.308 111.9517 110.7013 111.341 121.0926 122.0832 116.8124 -DE/DX = 0.0003|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 11 11 11 2 2 2 6 6 6 7 7 7 2 2 5 5 7 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 5 6 7 1 8 9 1 8 9 1 8 9 3 10 3 10 3 124.8712 1.916 -115.1279 71.3497 -171.2421 -46.3694 -165.1509 -47.7427 77.1299 -49.5062 67.902 -167.2253 -1.3084 -180.0813 -124.9564 56.2707 117.9831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 103.4839 AuxInfo=1/0/N:5,6,4,1,3,2/CRV:2.3,5.1/rA:11ClOO1CCC3HHHHH/rB:;;s2;s1s4;s3s4;s4;s5;s5;s6;s2;/rC:;;;;;;;;;;; 0.000000 3.049786 0.000000 4.983169 2.685515 0.000000 2.721625 1.415845 2.426484 0.000000 1.782290 2.401684 3.438187 1.521167 0.000000 4.077125 2.385699 1.227001 1.513549 2.477091 0.000000 2.932896 2.052929 3.109051 1.095295 2.173071 2.130390 0.000000 2.362278 3.359714 3.842183 2.176516 1.094314 2.734565 2.538818 0.000000 2.344692 2.661226 3.423193 2.171356 1.094874 2.750910 3.085519 1.776380 0.000000 4.476623 3.382661 2.023951 2.221884 2.816498 1.103884 2.538929 2.622953 3.188429 0.000000 3.879848 0.972603 2.651194 1.944420 3.238848 2.579576 2.244278 4.089403 3.571136 3.589723 0.000000 8.1862662 1.4040898 1.2619392 -9.96907 -9.17789 -7.00387 -6.98962 -6.98916 -1.00608 -0.96730 -0.80744 -0.71179 -0.60116 -0.55224 -0.49827 -0.47382 -0.42647 -0.40643 -0.39730 -0.37469 -0.36145 -0.30863 -0.26773 -0.25944 -0.24652 -0.22607 -0.10134 0.00550 0.03115 0.08871 0.10289 0.10538 0.13173 0.14265 0.17547 0.20235 0.22887 0.26480 0.28826 0.30935 0.32931 0.34564 0.37502 0.39134 0.41649 0.50170 0.54495 0.60682 0.63092 0.66549 0.68576 0.70142 0.72278 0.73694 0.81461 0.83680 0.86325 0.91759 0.99623 1.01084 1.03549 1.07737 1.12655 1.23331 1.54512 1.68554 5.89488 5.89917 5.91290 8.68264 22.37128 22.51663 22.57473 41.44616 41.50238 217.56644 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 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 -100.69755 -18.79449 -18.77736 -10.00679 -9.98548 -9.96907 -9.17789 -7.00387 -6.98962 -6.98916 -1.00608 -0.96730 -0.80744 -0.71179 -0.60116 -0.55224 -0.49827 -0.47382 -0.42647 -0.40643 -0.39730 -0.37469 -0.36145 -0.30863 -0.26773 -0.25944 -0.24652 -0.22607 -0.10134 0.00550 0.03115 0.08871 0.10289 0.10538 0.13173 0.14265 0.17547 0.20235 0.22887 0.26480 0.28826 0.30935 0.32931 0.34564 0.37502 0.39134 0.41649 0.50170 0.54495 0.60682 0.63092 0.66549 0.68576 0.70142 0.72278 0.73694 0.81461 0.83680 0.86325 0.91759 0.99623 1.01084 1.03549 1.07737 1.12655 1.23331 1.54512 1.68554 5.89488 5.89917 5.91290 8.68264 22.37128 22.51663 22.57473 41.44616 41.50238 217.56644 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11684 -0.00144 0.00000 0.00009 0.00046 0.00126 0.02624 0.01825 -0.01611 0.00168 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0.00671 0.00003 0.00042 -0.00028 0.00015 0.00037 0.00365 0.00072 -0.00044 0.00060 -0.00214 -0.00343 0.00658 -0.02452 -0.00400 0.02482 -0.02672 -0.02024 -0.00090 -0.00621 -0.12664 -0.10656 0.03211 -0.02128 0.07063 -0.08312 0.15927 -0.08398 -0.00879 -0.06334 -0.12914 0.31837 -0.76478 0.28262 -0.95405 0.71626 -0.02385 -1.41328 -1.14444 -0.04797 0.57730 0.05549 1.42011 -0.52420 0.09523 -0.48720 -1.10096 0.41981 -0.23854 0.29153 0.05052 -0.13610 0.36017 0.30760 0.77143 -0.08706 -0.49655 -0.92080 1.31002 0.55183 -0.75157 0.24356 1.04032 -0.70621 -1.61754 -1.75657 -0.72279 -0.41594 0.30770 -0.20592 0.00577 0.08028 -0.05787 -0.06726 0.10082 -0.10670 -0.02869 0.02928 -0.01071 -0.00001 0.00006 0.00000 -0.00022 -0.00026 -0.00033 -0.00040 0.00005 0.00010 -0.00012 0.00430 0.00623 0.05684 -0.03262 0.12170 -0.05706 0.07636 -0.04820 -0.08660 0.17492 -0.05811 0.12127 -0.00045 0.01849 -0.04407 -0.11535 -0.00033 -0.00994 -0.00457 -0.01653 -0.06740 -0.06565 -0.03335 -0.02824 -0.01061 0.11552 -0.00786 0.03886 0.08828 -0.06627 -0.05556 -0.08801 -0.02186 0.05316 0.01722 -0.06080 -0.06330 -0.07453 0.15977 0.01655 0.12671 0.11429 0.04887 -0.06361 0.09907 0.04743 -0.02221 -0.28005 0.02491 0.18447 -0.20253 -0.07516 -0.10574 -1.26914 0.04015 0.65967 -0.17490 0.04238 -0.02037 -0.00026 -0.00265 0.03124 0.02198 -0.01186 0.00569 -0.00453 0.00367 0.00621 0.00002 -0.00027 0.00055 -0.00015 0.00072 0.00442 0.00052 -0.00055 -0.00117 0.00176 -0.00323 -0.01127 -0.01835 -0.00393 0.01783 -0.02473 0.01815 -0.02015 -0.04082 0.06732 -0.03066 0.10665 0.00676 0.01812 -0.03783 -0.19795 -0.02495 -0.03881 0.02650 -0.11142 -0.15672 -0.78660 -0.24249 -0.68208 0.56433 1.70316 0.27507 0.31465 1.00176 -0.13165 0.02790 -1.32222 0.21134 0.85104 0.14935 0.00433 -1.49125 0.16332 0.14113 0.37319 0.07891 -0.13460 -0.51756 -0.26662 0.18381 0.30381 -0.34582 1.11975 0.08353 -1.30626 0.90287 -0.30408 -0.42854 2.50503 0.95856 -0.36374 0.33607 -0.42692 0.19777 -0.05702 0.06874 -0.04252 -0.07913 0.14457 -0.11521 0.00526 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1.14011 -0.00221 -0.29103 -0.20105 1.05502 -0.60750 -2.61730 -0.00995 -1.03127 0.49966 -0.75226 0.13830 -0.03679 0.06654 0.29308 -0.10792 -0.60643 -0.45494 -1.43794 0.61650 1.07544 -0.60473 1.19509 -1.07362 1.83197 1.15688 -0.79125 1.77698 -1.12236 -1.21602 0.78305 -0.04488 0.04017 0.02795 0.03327 -0.13383 -0.08704 0.03153 -0.07840 0.07607 0.00780 0.00000 -0.00002 0.00025 -0.00014 0.00011 0.00010 0.00003 -0.00007 -0.00015 -0.00002 0.04775 0.12286 -0.04574 0.08376 0.01035 -0.15688 -0.12567 -0.05892 0.06072 0.08439 0.06569 0.02025 0.01633 -0.14153 0.01455 0.01439 0.01218 -0.01112 -0.01075 0.02450 0.13850 -0.07052 -0.04817 -0.03363 -0.09687 -0.01963 -0.00283 -0.02412 0.00775 -0.01095 0.02333 0.08541 0.05699 0.07778 -0.00379 0.06711 -0.02687 0.00659 0.11267 -0.26450 0.01175 -0.34512 0.04405 -0.16658 0.03455 0.11407 0.18253 0.09997 0.51008 0.19628 -0.63850 0.31339 -0.85101 0.20408 0.40643 -0.00162 -0.32965 -0.50959 0.00786 0.00558 0.02069 -0.00434 0.00217 0.00845 -0.00095 -0.01350 -0.01899 -0.00048 0.00001 -0.00003 0.00070 0.00025 0.00069 0.00170 0.00030 -0.00030 0.00022 -0.00015 0.00342 0.00282 -0.02225 0.03137 0.00012 -0.07910 -0.07833 -0.03687 0.05678 0.06775 0.02400 0.00582 -0.01105 -0.06980 0.01980 0.01527 0.01461 -0.04799 0.01073 0.08073 0.99959 -0.52159 -0.60518 -0.33910 -1.09838 0.09005 0.08246 -0.25546 -0.02260 -0.33666 0.20494 0.04266 0.32423 -0.00420 -0.25309 0.41232 0.77078 -0.04911 0.01400 0.00763 -0.19413 -0.03379 -0.03489 -0.13738 -0.41875 0.01507 0.34408 -0.28126 -1.62860 -0.83616 0.98054 -0.43147 0.08780 -0.38439 0.12615 0.49091 0.08346 0.12862 -0.02785 -0.03145 0.02493 -0.02103 -0.04500 0.05485 -0.03431 -0.02153 -0.02318 -0.00369 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 0.74382 1.22405 0.97379 1.01198 1.08541 0.91738 1.78566 1.79990 1.80288 0.22858 0.22748 0.22749 0.70788 0.88838 0.92330 0.59161 0.87777 0.96102 1.13230 0.85950 0.94550 0.90523 1.24395 0.99918 1.22238 0.42369 0.23223 0.43969 1.13256 0.85913 0.98428 0.84446 1.15446 1.25364 0.95891 0.28189 0.37214 0.30552 1.17434 0.81414 0.75138 0.49535 0.90775 0.76887 0.92605 0.05163 0.00982 0.14282 1.17429 0.81415 0.72940 0.76892 0.76576 0.92532 0.97057 0.06165 0.18091 0.25145 1.17462 0.81396 0.80328 0.44249 0.87602 0.91795 0.70280 0.07295 0.16914 0.13177 0.51469 0.25031 0.51170 0.22735 0.50866 0.19718 0.51696 0.31461 0.49458 0.14542 -0.4015 2.0335 -2.4281 3.1924 -53.8588 -38.6753 -40.2270 1.8275 3.2037 2.6081 -9.6051 5.5784 4.0267 1.8275 3.2037 2.6081 -49.2355 -5.4437 0.8527 -24.8446 -2.8778 -5.3196 -19.6924 -1.0856 -4.6002 -0.3945 -936.0664 -145.5326 -67.6241 -13.9108 2.5822 6.3060 3.8029 -4.6530 1.3478 -166.3621 -157.6375 -39.0262 0.3342 1.5523 -0.9780 0 0 0 0 0 0 0 0 0 0 0 103.4839 AuxInfo=1/0/N:5,6,4,1,3,2/CRV:2.3,5.1/rA:11ClOO1CCC3HHHHH/rB:;;s2;s1s4;s3s4;s4;s5;s5;s6;s2;/rC:;;;;;;;;;;; 0.000000 3.290708 0.000000 5.170999 2.714774 0.000000 2.817798 1.444647 2.432838 0.000000 1.876670 2.462274 3.516243 1.537566 0.000000 4.183886 2.456086 1.254828 1.534646 2.517613 0.000000 2.884901 2.102539 3.096810 1.114292 2.164731 2.132200 0.000000 2.415913 3.419996 3.839733 2.201293 1.102107 2.696676 2.577563 0.000000 2.426724 2.638783 3.631902 2.183484 1.099313 2.913886 3.079549 1.817951 0.000000 4.501560 3.467612 2.074634 2.267606 2.838986 1.114997 2.569944 2.558448 3.361403 0.000000 4.233573 0.999563 2.117510 1.988014 3.134437 2.344564 2.713181 3.985942 3.150256 3.455352 0.000000 8.0067828 1.3062210 1.1752475 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= 78 78 78 78 78 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 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= 1275 NPrTT= 6245 LenC2= 1218 LenP2D= 4484. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 78 RedAO= T EigKep= 5.71D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 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= 77 77 77 77 77 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -727.253855006478 -727.198412684654 0.055442321825 -727.351864297010 -0.153451612357 -727.357305412255 -0.005441115245 -727.374331295963 -0.017025883708 -727.374655625519 -0.000324329556 -727.374682039367 -0.000026413848 -727.374685659632 -0.000003620264 -727.374750754741 -0.000065095110 -727.374750796482 -0.000000041741 -727.374750693933 0.000000102549 -727.374750844701 -0.000000150769 -727.374750849541 -0.000000004839 -727.374750849618 -0.000000000077 -727.374750849629 -0.000000000011 -727.374750849638 -0.000000000009 -727.374750850 16 7.253727671688e+02 -2.291837601971e+03 5.535366271818e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=5684197. IVT= 37760 IEndB= 37760 NGot= 939524096 MDV= 934738516 LenX= 934738516 LenY= 934731991 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= 3081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.57953102e-01 8.00027203e-01 -9.55277504e-01 1 2 3 4 5 6 7 8 9 10 11 17 8 8 6 6 6 1 1 1 1 1 0.034357726 -0.012322649 -0.005810141 0.016502440 -0.015948000 0.015181945 -0.026728681 -0.017458775 0.014329289 -0.004785844 0.003235294 0.003173291 -0.019085010 0.010790781 0.006010011 0.010341296 0.022516077 -0.013531255 0.004798998 0.008584406 -0.013054381 -0.001555290 0.003976525 -0.003405866 -0.004015005 -0.001773186 0.003604635 0.001309246 0.011421331 -0.004295720 -0.011139877 -0.013021804 -0.002201807 0.034357726 0.012890430 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -727.388315886245 -727.388740556641 -0.000424670396 -727.388741694413 -0.000001137772 -727.388743786074 -0.000002091661 -727.388747067662 -0.000003281588 -727.388680179942 0.000066887721 -727.388680280365 -0.000000100424 -727.388680273567 0.000000006798 -727.388680289591 -0.000000016024 -727.388680294979 -0.000000005389 -727.388680295074 -0.000000000095 -727.388680295093 -0.000000000019 -727.388680295092 0.000000000001 -727.388680295 13 7.249276288697e+02 -2.276718764914e+03 5.461895676900e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=5684197. IVT= 37760 IEndB= 37760 NGot= 939524096 MDV= 934738516 LenX= 934738516 LenY= 934731991 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= 3081 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 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 -100.697131 -18.815497 -18.776801 -10.028529 -9.993893 -9.977999 -9.175787 -7.002024 -6.987756 -6.987378 -1.010056 -0.950616 -0.787031 -0.710833 -0.608627 -0.555282 -0.490453 -0.472336 -0.433012 -0.408156 -0.401128 -0.366939 -0.362394 -0.308852 -0.270441 -0.260199 -0.251447 -0.240859 -0.121819 -0.031291 0.038357 0.080456 0.081878 0.106960 0.126615 0.146045 0.158239 0.197196 0.220598 0.256014 0.274004 0.304195 0.312467 0.339008 0.360841 0.373558 0.405092 0.460147 0.533367 0.593325 0.627972 0.664048 0.688715 0.703378 0.726902 0.776624 0.801034 0.825358 0.881271 0.925470 0.937945 0.992318 1.017278 1.059661 1.101673 1.211894 1.524906 1.674352 5.894987 5.898228 5.914139 8.655426 22.346282 22.488586 22.560345 41.431851 41.498587 217.530215 137.017113 29.117640 29.118220 15.955769 15.958591 15.957749 21.398322 20.479131 20.497639 20.498218 2.606328 2.601279 2.294505 2.189957 1.949454 1.609832 1.455570 1.321243 1.646631 1.700024 1.709914 2.079744 1.743687 2.354838 2.314835 2.335442 2.282548 2.269591 2.055346 2.561932 1.763825 1.322425 1.320556 1.349515 1.663325 1.474050 1.412950 1.450452 1.739560 1.797828 1.699256 1.516842 1.903251 1.374038 1.890731 2.163423 1.777731 3.282086 2.978889 2.524968 2.910883 2.858110 2.525906 3.047571 2.957932 2.826561 2.904943 2.958213 2.937950 2.764384 3.105947 3.012175 2.894043 2.679361 2.587243 2.744899 4.914767 4.994438 16.519865 16.535106 16.555688 34.764434 57.412288 57.398583 57.377977 105.851235 105.847158 561.717026 7.249276288697D+02 PT298.400S Wed Jul 5 07:59:29 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Cl O O C C C H H H H H 0.021635 -0.403651 -0.146987 -0.042144 -0.642410 -0.104981 0.234992 0.260946 0.294161 0.168434 0.360004 0.00000 -9.97800 -9.17579 -7.00202 -6.98776 -6.98738 -1.01006 -0.95062 -0.78703 -0.71083 -0.60863 -0.55528 -0.49045 -0.47234 -0.43301 -0.40816 -0.40113 -0.36694 -0.36239 -0.30885 -0.27044 -0.26020 -0.25145 -0.24086 -0.12182 -0.03129 0.03836 0.08046 0.08188 0.10696 0.12661 0.14604 0.15824 0.19720 0.22060 0.25601 0.27400 0.30420 0.31247 0.33901 0.36084 0.37356 0.40509 0.46015 0.53337 0.59332 0.62797 0.66405 0.68872 0.70338 0.72690 0.77662 0.80103 0.82536 0.88127 0.92547 0.93794 0.99232 1.01728 1.05966 1.10167 1.21189 1.52491 1.67435 5.89499 5.89823 5.91414 8.65543 22.34628 22.48859 22.56035 41.43185 41.49859 217.53021 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 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0.00007 -0.00355 -0.02259 0.00112 -0.00001 0.00004 0.00087 0.00070 0.00054 0.00062 -0.00016 -0.00006 0.00020 -0.00036 0.00764 -0.00090 -0.01271 0.02406 0.00742 -0.05839 -0.08573 -0.07263 -0.06467 -0.04146 -0.05409 0.00906 0.01361 -0.05180 -0.03205 -0.02521 -0.09482 0.01375 0.00944 -0.00024 -0.66131 0.56975 -0.18250 -0.25840 -1.09468 -0.89650 -0.02717 -0.24975 0.11358 0.18690 0.09714 0.06820 0.19205 0.36779 0.49123 0.32533 0.32516 0.12528 -0.11896 -0.19563 0.03031 -0.01275 -0.03004 -0.06764 -0.12288 0.23513 -0.23195 -0.04059 -0.83847 -0.96254 -1.43738 0.94100 -1.13959 -0.16160 -0.12528 0.02485 -0.12694 0.14266 -0.04170 0.00357 0.00934 0.01169 -0.04008 -0.01323 0.00467 -0.03510 -0.03618 0.00276 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 0.74384 1.22403 0.97408 1.01215 1.08577 0.92409 1.78390 1.80196 1.80141 0.22912 0.22762 0.22782 0.67994 0.91080 0.90192 0.60486 0.94369 0.94833 1.13235 0.85946 0.94770 0.91117 1.11382 1.01979 1.30753 0.35090 0.30188 0.48729 1.13260 0.85911 0.98352 0.86622 1.16378 1.23687 0.94856 0.29818 0.36605 0.33706 1.17440 0.81416 0.74872 0.51380 0.88984 0.75217 0.93031 0.02961 0.00393 0.18267 1.17443 0.81417 0.73291 0.76706 0.72344 0.93367 0.93901 0.07614 0.19063 0.21595 1.17470 0.81399 0.80514 0.46349 0.87176 0.93204 0.65737 0.05928 0.15930 0.14460 0.50202 0.25230 0.50889 0.23889 0.50625 0.20990 0.50794 0.29773 0.47102 0.16724 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Cl O O C C C H H H H H -0.025314 -0.431899 -0.191947 -0.039613 -0.567399 -0.081656 0.245682 0.252219 0.283854 0.194326 0.361746 0.00000 -4.78875785e-01 1.16481451e+00 -1.32421433e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2172 2.9607 -0.3366 3.2187 -54.0688 -41.3597 -40.1171 0.9430 1.5907 -1.0609 -8.8870 3.8222 5.0648 0.9430 1.5907 -1.0609 -56.5387 -0.9418 17.4531 -29.0530 -4.2971 3.8873 -21.7836 -1.6009 7.0511 2.0994 -1009.8687 -167.2568 -71.0478 -44.5313 3.8244 -22.5661 -6.9108 6.2384 -0.5697 -179.6343 -166.8498 -43.7378 -0.4175 2.5322 -10.9986 0 -727.3886803 6.487E-9 2.096E-4 -6.6072311,2.8416949,3.7655362,0.7011277,1.1826168,-0.7887342 C01 [X(C3H5Cl1O2)] -0.4788758 1.1648145 -0.1324214 @ 0.000446575 -0.000082367 -0.000100546 -0.000438259 0.000123601 -0.000028590 0.000314686 0.000142013 -0.000072798 0.000085692 -0.000436820 -0.000081763 -0.000609038 0.000403293 0.000167486 -0.000135878 0.000040637 -0.000016791 0.000018988 0.000093843 0.000056564 0.000107914 -0.000055176 -0.000004116 0.000127817 -0.000021703 0.000010690 -0.000101454 -0.000069863 0.000039712 0.000182958 -0.000137458 0.000030152 103.4839 AuxInfo=1/0/N:5,6,4,1,3,2/CRV:2.3,5.1/rA:11ClOO1CCC3HHHHH/rB:;;s2;s1s4;s3s4;s4;s5;s5;s6;s2;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000129655 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(C3H5ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 103.4839 0 1 AuxInfo=1/0/N:5,6,4,1,3,2/CRV:2.3,5.1/rA:11ClOO1CCC3HHHHH/rB:;;s2;s1s4;s3s4;s4;s5;s5;s6;s2;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9735.inp" -scrdir="/scratch/" chk=000129655-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 000129655 1 2 3 4 5 6 7 8 9 10 11 35 16 16 12 12 12 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 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 (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| 0.000573 0.000201 0.007216 0.002833 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.638400e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 278.2128624691 78 176 78 28 28 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 0 103.4839 AuxInfo=1/0/N:5,6,4,1,3,2/CRV:2.3,5.1/rA:11ClOO1CCC3HHHHH/rB:;;s2;s1s4;s3s4;s4;s5;s5;s6;s2;/rC:;;;;;;;;;;; 0.000000 3.290708 0.000000 5.171000 2.714774 0.000000 2.817798 1.444647 2.432838 0.000000 1.876670 2.462275 3.516244 1.537566 0.000000 4.183887 2.456086 1.254827 1.534647 2.517613 0.000000 2.884901 2.102539 3.096810 1.114292 2.164732 2.132201 0.000000 2.415913 3.419996 3.839733 2.201292 1.102106 2.696676 2.577563 0.000000 2.426724 2.638783 3.631901 2.183484 1.099313 2.913885 3.079548 1.817950 0.000000 4.501560 3.467613 2.074635 2.267606 2.838986 1.114997 2.569944 2.558448 3.361402 0.000000 4.233573 0.999563 2.117510 1.988015 3.134437 2.344564 2.713182 3.985942 3.150256 3.455353 0.000000 C3H5ClO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 103.4839 AuxInfo=1/0/N:5,6,4,1,3,2/CRV:2.3,5.1/rA:11ClOO1CCC3HHHHH/rB:;;s2;s1s4;s3s4;s4;s5;s5;s6;s2;/rC:;;;;;;;;;;; 8.0067799 1.3062208 1.1752473 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= 1275 NPrTT= 6245 LenC2= 1218 LenP2D= 4484. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 78 RedAO= T EigKep= 5.71D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 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= 77 77 77 77 77 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -727.275739827689 -727.212547011842 0.063192815848 -727.363606341520 -0.151059329679 -727.367020826178 -0.003414484658 -727.388336081596 -0.021315255417 -727.388673873530 -0.000337791934 -727.388710663442 -0.000036789912 -727.388716682456 -0.000006019015 -727.388685809693 0.000030872763 -727.388685791651 0.000000018042 -727.388685741015 0.000000050637 -727.388685885446 -0.000000144431 -727.388685897692 -0.000000012246 -727.388685897885 -0.000000000193 -727.388685897904 -0.000000000019 -727.388685897903 0.000000000000 -727.388685898 16 7.249275389643e+02 -2.276718394275e+03 5.461893069439e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=5684325. IVT= 37888 IEndB= 37888 NGot= 939524096 MDV= 934738388 LenX= 934738388 LenY= 934731863 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= 3081 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= 939523904 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=5651173. 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= 3081 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= 3.89D-15 2.78D-09 XBig12= 9.72D+01 4.69D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 3.89D-15 2.78D-09 XBig12= 3.71D+01 1.46D+00. 33 vectors produced by pass 2 Test12= 3.89D-15 2.78D-09 XBig12= 9.70D-02 5.78D-02. 33 vectors produced by pass 3 Test12= 3.89D-15 2.78D-09 XBig12= 5.50D-05 9.75D-04. 21 vectors produced by pass 4 Test12= 3.89D-15 2.78D-09 XBig12= 1.18D-08 1.65D-05. 3 vectors produced by pass 5 Test12= 3.89D-15 2.78D-09 XBig12= 7.51D-13 1.06D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 156 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 46.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 67.052 -2.840 41.795 5.123 1.542 31.548 116.938 -3.233 68.514 17.380 4.791 49.483 (Enter /mnt/data/applications/G09/g09/l716.exe) PT124.100S Wed Jul 5 08:00:19 2017 -100.69715 -18.81550 -18.77680 -10.02853 -9.99389 -9.97800 -9.17580 -7.00204 -6.98777 -6.98739 -1.01006 -0.95062 -0.78704 -0.71084 -0.60863 -0.55528 -0.49045 -0.47234 -0.43301 -0.40816 -0.40113 -0.36694 -0.36240 -0.30885 -0.27045 -0.26021 -0.25145 -0.24086 -0.12182 -0.03129 0.03836 0.08046 0.08188 0.10696 0.12661 0.14605 0.15824 0.19720 0.22060 0.25601 0.27402 0.30419 0.31248 0.33903 0.36084 0.37357 0.40509 0.46015 0.53335 0.59333 0.62796 0.66404 0.68871 0.70335 0.72685 0.77662 0.80103 0.82536 0.88128 0.92548 0.93795 0.99233 1.01728 1.05966 1.10167 1.21190 1.52491 1.67435 5.89501 5.89820 5.91412 8.65541 22.34628 22.48858 22.56034 41.43185 41.49858 217.53020 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Cl O O C C C H H H H H -0.025343 -0.431923 -0.191955 -0.039519 -0.567400 -0.081663 0.245657 0.252224 0.283858 0.194330 0.361735 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 Cl O O C C C -0.025343 -0.070188 -0.191955 0.206138 -0.031319 0.112667 0.00000 3.76158237e-01 -1.20031853e+00 -1.46626967e-01 6.70518476e+01 -2.83999540e+00 4.17951881e+01 5.12333674e+00 1.54193870e+00 3.15483386e+01 -14.9453 -4.3388 0.0018 0.0021 0.0021 6.4029 68.0582 103.5351 222.5140 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 68.0094 103.5297 222.5138 270.2250 327.4853 366.4765 472.7988 680.8905 700.8166 805.9808 854.0863 954.0087 1030.8083 1085.5676 1182.6603 1201.5232 1271.3004 1310.3148 1341.8592 1370.0569 1424.7016 1619.2283 2933.7499 2948.0019 3047.6498 3141.4167 3426.5939 5.3288 5.6587 3.9692 4.4066 4.7968 1.7141 1.4650 5.4234 3.7788 3.7000 1.6753 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9561 -3.0509 -0.3727 3.2189 -52.8761 -41.5216 -40.2012 0.5576 -1.5674 0.7689 -8.0098 3.3447 4.6651 0.5576 -1.5674 0.7689 -19.4632 -4.1580 1.0198 7.8722 6.6207 -4.4871 2.0974 0.7841 0.8940 3.1246 -981.5143 -164.9290 -65.9332 5.1535 -3.2687 5.8964 6.0520 1.5964 0.2609 -159.6007 -156.2648 -41.5688 3.7119 1.8135 0.5325 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -727.3886859 5.985E-9 2.014E-4 0.0778273 0.0847082 C01 [X(C3H5Cl1O2)] -0.478979 1.1648203 -0.1324083 -0.5721225 0.0250087 -0.0018137 0.0460148 -0.1550026 -0.0114273 0.0683111 -0.0171074 -0.1709369 -0.2708271 -0.0528777 -0.0730161 -0.1229794 -0.7406967 0.0219125 -0.0702401 0.0315024 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