Gaussian 09 GINC-KIMIK2035 CBGUSER 000101258 EM64L-G09RevD.01 28-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 158.9912 0 1 AuxInfo=1/0/N:7,6,1,2,4,5,3/E:(3,4)(5,6)/CRV:5.1,6.1/rA:11ClClSO1O1CCHHHH/rB:;;s3;s3;s1s2s3;s3;s6;s7;s7;s7;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7467.inp" -scrdir="/scratch/" chk=000101258.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 000101258 1 2 3 4 5 6 7 8 9 10 11 35 35 32 16 16 12 12 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 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 3 3 3 3 6 7 7 7 6 6 4 5 6 7 8 9 10 11 1.7621 1.7673 1.4519 1.4507 1.7821 1.779 1.0929 1.0924 1.0905 1.0915 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 4 4 4 5 5 6 1 1 1 2 2 3 3 3 3 9 9 10 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 5 6 7 6 7 7 2 3 8 3 8 8 9 10 11 10 11 11 120.5158 107.636 106.4714 109.1111 107.6623 104.2684 111.2636 109.3196 110.3141 107.2381 109.5985 109.0315 107.8895 109.7559 108.8272 109.4931 109.7814 111.0334 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 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 1 2 8 1 2 8 1 2 8 9 10 11 9 10 11 9 10 11 173.5949 -65.6645 52.9255 -54.0244 66.7161 -174.6939 60.7749 -178.4845 -59.8945 59.5339 178.7764 -59.5302 -70.9961 48.2464 169.9398 173.1861 -67.5714 54.1219 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 56 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 11 11 11 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1953 NPrTT= 8934 LenC2= 1814 LenP2D= 5820. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 5.94D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00187 0.05161 0.06364 0.06516 0.06830 0.07364 0.08072 0.09689 0.10866 0.11282 0.15476 0.15888 0.16798 0.18788 0.20741 0.23194 0.25073 0.26093 0.29216 0.34467 0.34592 0.34680 0.34843 0.36890 0.57236 0.94629 RFO step: Lambda=-8.81831717D-09. 1 2 0.00036229 0.00000011 0.00000011 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 3.45718 3.45711 3.07670 3.07667 3.85765 3.61978 2.07636 2.07659 2.07506 2.07506 2.12411 1.84685 1.90325 1.84892 1.90259 1.81183 1.98632 1.90532 1.92648 1.90684 1.92637 1.80344 1.82015 1.86482 1.86539 1.96140 1.96147 1.97785 0.91328 3.09557 -1.13689 -3.09296 -0.91068 1.14005 -1.08979 1.09249 -3.13996 1.18120 -3.02183 -0.89931 -1.17482 0.90534 3.02786 -3.13944 -1.05928 1.06324 -0.00003 -0.00003 -0.00002 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00015 0.00003 0.00002 0.00006 0.00008 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00004 0.00011 0.00001 -0.00009 -0.00009 0.00004 -0.00006 -0.00002 0.00000 0.00004 -0.00001 0.00000 -0.00012 0.00007 0.00002 0.00002 0.00001 -0.00007 -0.00006 -0.00001 -0.00004 -0.00003 0.00002 -0.00017 -0.00016 -0.00012 -0.00059 -0.00063 -0.00065 -0.00061 -0.00064 -0.00066 -0.00054 -0.00058 -0.00059 -0.00008 -0.00004 -0.00002 0.00002 0.00009 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00005 0.00001 0.00007 0.00004 -0.00001 0.00004 0.00006 0.00000 -0.00015 0.00006 -0.00002 -0.00003 -0.00002 0.00001 -0.00001 -0.00004 0.00005 -0.00001 -0.00006 0.00003 -0.00003 -0.00004 0.00005 -0.00001 -0.00008 -0.00008 -0.00011 -0.00009 -0.00009 -0.00012 -0.00007 -0.00007 -0.00010 -0.00010 -0.00019 0.00001 0.00004 0.00015 0.00007 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 0.00008 -0.00004 -0.00008 -0.00002 0.00008 -0.00006 0.00001 0.00006 0.00004 -0.00016 0.00006 -0.00014 0.00004 0.00000 0.00003 0.00000 -0.00012 -0.00001 -0.00002 -0.00011 0.00000 -0.00001 -0.00022 -0.00011 -0.00012 -0.00067 -0.00071 -0.00076 -0.00070 -0.00073 -0.00078 -0.00061 -0.00064 -0.00069 3.45708 3.45692 3.07671 3.07670 3.85780 3.61985 2.07636 2.07659 2.07506 2.07505 2.12412 1.84689 1.90333 1.84887 1.90251 1.81181 1.98641 1.90525 1.92649 1.90690 1.92641 1.80328 1.82021 1.86468 1.86544 1.96140 1.96150 1.97785 0.91317 3.09556 -1.13691 -3.09307 -0.91068 1.14004 -1.09001 1.09238 -3.14008 1.18053 -3.02253 -0.90007 -1.17551 0.90461 3.02708 -3.14004 -1.05992 1.06255 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000010 0.001062 0.000362 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.204495e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 3 3 3 3 6 7 7 7 6 6 4 5 6 7 8 9 10 11 1.8295 1.8294 1.6281 1.6281 2.0414 1.9155 1.0988 1.0989 1.0981 1.0981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 4 4 4 5 5 6 1 1 1 2 2 3 3 3 3 9 9 10 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 5 6 7 6 7 7 2 3 8 3 8 8 9 10 11 10 11 11 121.7026 105.817 109.0482 105.9352 109.0105 103.8102 113.8079 109.1667 110.3789 109.2536 110.3728 103.3295 104.2869 106.8462 106.8791 112.3798 112.384 113.3224 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 1 2 8 1 2 8 1 2 8 9 10 11 9 10 11 9 10 52.3273 177.3631 -65.1388 -177.2136 -52.1779 65.3202 -62.4404 62.5953 -179.9066 67.6778 -173.1378 -51.5265 -67.3119 51.8724 173.4838 -179.8764 -60.692 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 158.9912 AuxInfo=1/0/N:7,6,1,2,4,5,3/E:(3,4)(5,6)/CRV:5.1,6.1/rA:11ClClSO1O1CCHHHH/rB:;;s3;s3;s1s2s3;s3;s6;s7;s7;s7;/rC:;;;;;;;;;;; 0.000000 2.913282 0.000000 2.891134 2.857589 0.000000 4.137637 3.221401 1.451856 0.000000 3.167291 3.260593 1.450680 2.520177 0.000000 1.762116 1.767307 1.782075 2.617524 2.640658 0.000000 3.286012 4.378472 1.779003 2.595651 2.614452 2.811296 0.000000 2.374182 2.369313 2.374976 2.811775 3.549174 1.092928 2.982216 0.000000 4.307117 5.175034 2.356288 2.816594 2.929527 3.761772 1.092388 3.952124 0.000000 2.905672 4.685797 2.380273 3.521227 2.787678 3.061931 1.090549 3.374247 1.782602 0.000000 3.537041 4.570665 2.368460 2.830794 3.521712 2.926796 1.091528 2.682355 1.786566 1.798668 0.000000 1.9542478 1.4235962 1.0048000 -10.04921 -9.95080 -9.23464 -9.22741 -7.94073 -7.06089 -7.05416 -7.04640 -7.04550 -7.03882 -7.03816 -5.96039 -5.95732 -5.95592 -1.10535 -0.98179 -0.89971 -0.80774 -0.76492 -0.68972 -0.57517 -0.52950 -0.48639 -0.47300 -0.44429 -0.43986 -0.41839 -0.39450 -0.34329 -0.32057 -0.31397 -0.30190 -0.28289 -0.27556 -0.26867 -0.26501 -0.06528 -0.05098 -0.01390 0.01575 0.03578 0.06430 0.08436 0.11343 0.13694 0.15333 0.20713 0.21657 0.23241 0.24899 0.27167 0.30557 0.41622 0.49466 0.52501 0.53393 0.56231 0.57223 0.60200 0.60804 0.65758 0.66676 0.68119 0.69638 0.74183 0.74973 0.77841 0.78555 0.82845 0.86699 0.90791 0.92876 1.02024 1.05883 1.07351 1.13566 1.43043 1.55168 5.04705 5.07766 5.12807 5.83348 5.84648 5.84719 5.85544 5.86377 5.87149 7.23874 8.58349 8.68899 22.43196 22.52256 41.47873 41.50181 191.49302 217.45586 217.57530 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 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 -100.75414 -100.74731 -88.33612 -18.76456 -18.76398 -10.04921 -9.95080 -9.23464 -9.22741 -7.94073 -7.06089 -7.05416 -7.04640 -7.04550 -7.03882 -7.03816 -5.96039 -5.95732 -5.95592 -1.10535 -0.98179 -0.89971 -0.80774 -0.76492 -0.68972 -0.57517 -0.52950 -0.48639 -0.47300 -0.44429 -0.43986 -0.41839 -0.39450 -0.34329 -0.32057 -0.31397 -0.30190 -0.28289 -0.27556 -0.26867 -0.26501 -0.06528 -0.05098 -0.01390 0.01575 0.03578 0.06430 0.08436 0.11343 0.13694 0.15333 0.20713 0.21657 0.23241 0.24899 0.27167 0.30557 0.41622 0.49466 0.52501 0.53393 0.56231 0.57223 0.60200 0.60804 0.65758 0.66676 0.68119 0.69638 0.74183 0.74973 0.77841 0.78555 0.82845 0.86699 0.90791 0.92876 1.02024 1.05883 1.07351 1.13566 1.43043 1.55168 5.04705 5.07766 5.12807 5.83348 5.84648 5.84719 5.85544 5.86377 5.87149 7.23874 8.58349 8.68899 22.43196 22.52256 41.47873 41.50181 191.49302 217.45586 217.57530 0.39718 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11684 -0.00021 0.00000 0.00153 0.00000 -0.00012 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00114 -0.00100 0.01902 -0.02294 -0.01202 -0.01194 -0.00837 0.00164 0.00862 -0.00719 -0.00004 0.00465 -0.00044 0.00117 -0.00001 0.00004 -0.00006 0.00132 0.00005 -0.00025 0.00053 0.00046 -0.00616 0.00822 -0.00104 -0.00289 0.00189 -0.00201 0.00314 -0.00152 -0.00164 -0.00093 0.00554 -0.00050 0.00032 -0.00283 -0.00070 0.00527 -0.00401 -0.01019 -0.00946 -0.01068 0.00822 0.00541 0.00389 -0.00087 -0.00376 0.00443 -0.00449 0.00005 0.00459 0.00626 -0.00391 0.00415 0.00541 0.00860 0.01450 -0.00944 -0.00048 0.00589 0.00731 -0.00502 -0.00326 -0.00066 0.00114 0.00019 0.00007 -0.00086 -0.00137 -0.00151 -0.00246 -0.00093 0.00242 0.00641 0.08910 -0.06557 -0.00056 0.00016 0.00021 -0.00009 -0.00492 -1.22356 0.89420 0.67118 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.32925 -0.00059 0.00001 0.00434 0.00000 -0.00034 0.00021 0.00000 0.00000 0.00000 0.00000 0.00000 0.00339 -0.00300 0.05702 -0.06897 -0.03617 -0.03602 -0.02527 0.00496 0.02618 -0.02172 -0.00019 0.01413 -0.00133 0.00358 0.00000 0.00010 -0.00014 0.00403 0.00009 -0.00083 0.00154 0.00146 -0.01899 0.02525 -0.00314 -0.00876 0.00556 -0.00636 0.00931 -0.00442 -0.00497 -0.00249 0.01661 -0.00138 0.00098 -0.00836 -0.00139 0.01560 -0.01143 -0.02930 -0.02732 -0.03119 0.02423 0.01563 0.01116 -0.00247 -0.01080 0.01267 -0.01267 0.00018 0.01316 0.01797 -0.01084 0.01193 0.01524 0.02465 0.04146 -0.02749 -0.00180 0.01704 0.02117 -0.01423 -0.00950 -0.00203 0.00417 0.00071 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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 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 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 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 0.74386 1.22399 0.97449 1.01138 1.09460 0.90376 1.79980 1.78662 1.80130 0.22727 0.22833 0.22690 0.88853 0.72170 0.91143 0.88389 0.55553 0.87116 0.74387 1.22397 0.97473 1.01094 1.09852 0.90693 1.79564 1.78999 1.80174 0.22767 0.22798 0.22681 0.83561 0.76554 0.91760 0.78522 0.62116 0.87318 0.74092 1.22756 0.97446 1.00757 1.15815 0.34934 1.79970 1.80038 1.80058 0.20876 0.20806 0.20750 0.74310 0.75381 0.75757 0.43291 0.37580 0.24845 1.13256 0.85905 0.95738 1.03055 1.17830 1.05271 1.17089 0.43908 0.32104 0.42779 1.13257 0.85904 0.95881 1.03100 1.22601 1.23480 0.93878 0.46875 0.46330 0.24409 1.17431 0.81385 0.71532 0.92925 0.86090 0.79418 0.99822 0.13312 0.09655 0.30861 1.17410 0.81426 0.73030 0.76902 0.93495 0.89548 0.95494 0.21281 0.12895 0.17312 0.50078 0.12600 0.49953 0.19253 0.50124 0.22074 0.50418 0.24003 0.1280 -3.6543 3.4399 5.0203 -61.3098 -64.7225 -65.6781 6.5870 -0.6708 -2.4984 2.5937 -0.8190 -1.7747 6.5870 -0.6708 -2.4984 -56.9355 -0.0384 11.3855 -10.5316 -4.6133 -2.2977 -10.5625 1.0145 -6.9246 3.3146 -758.3583 -504.8463 -200.2234 13.0005 -0.4628 4.8314 2.7204 -3.8584 0.7292 -213.2058 -166.2521 -120.6097 -4.2105 -0.9836 -0.2548 0 0 0 0 0 0 0 0 0 0 0 158.9912 AuxInfo=1/0/N:7,6,1,2,4,5,3/E:(3,4)(5,6)/CRV:5.1,6.1/rA:11ClClSO1O1CCHHHH/rB:;;s3;s3;s1s2s3;s3;s6;s7;s7;s7;/rC:;;;;;;;;;;; 0.000000 3.065254 0.000000 3.156965 3.158632 0.000000 3.413708 4.514437 1.628121 0.000000 4.514791 3.416999 1.628101 2.843850 0.000000 1.829460 1.829424 2.041378 2.937653 2.939883 0.000000 3.616249 3.620389 1.915505 2.890602 2.889915 3.114995 0.000000 2.440119 2.440004 2.531553 3.112541 3.116588 1.098764 4.019198 0.000000 4.595919 4.598279 2.432203 3.105688 3.101801 4.054129 1.098887 4.843863 0.000000 3.921880 3.129644 2.468613 3.785532 3.019340 3.224683 1.098074 4.190621 1.825425 0.000000 3.127672 3.929848 2.469080 3.018184 3.785628 3.227423 1.098072 4.192116 1.825468 1.834738 0.000000 1.6629883 1.1961569 0.8714715 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= 102 102 102 102 102 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 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 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= 1953 NPrTT= 8934 LenC2= 1783 LenP2D= 5659. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 9.07D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 101 101 101 101 101 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -1546.05015278685 -1544.51255038683 1.537602400021 -1545.85464333619 -1.342092949357 -1546.45749026548 -0.602846929294 -1546.45403744189 0.003452823586 -1546.45878571532 -0.004748273429 -1546.46299409660 -0.004208381281 -1546.46304507001 -0.000050973409 -1546.46304981047 -0.000004740458 -1546.46305119783 -0.000001387362 -1546.46324163815 -0.000190440314 -1546.46324180208 -0.000000163937 -1546.46324178141 0.000000020676 -1546.46324181135 -0.000000029948 -1546.46324181441 -0.000000003058 -1546.46324181468 -0.000000000265 -1546.46324181470 -0.000000000024 -1546.46324181471 -0.000000000008 -1546.46324181470 0.000000000010 -1546.46324181 19 1.543644578350e+03 -4.867019698251e+03 1.177026503534e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14774215. IVT= 51008 IEndB= 51008 NGot= 939524096 MDV= 925673458 LenX= 925673458 LenY= 925662613 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.03556731e-02 -1.43772300e+00 1.35334507e+00 1 2 3 4 5 6 7 8 9 10 11 17 17 16 8 8 6 6 1 1 1 1 0.016752405 -0.037451054 -0.007455157 0.021608078 0.028708926 -0.005733044 -0.000860432 -0.089168241 0.054897924 -0.063823789 0.154240135 0.081540832 0.007956932 -0.013389593 -0.182168901 0.038649164 -0.001921487 0.034693750 -0.016041718 -0.038202328 0.018147949 -0.000732521 0.000147381 0.002951968 -0.003360182 0.004231522 -0.002029908 0.001228546 -0.005155037 -0.001078075 -0.001376484 -0.002040224 0.006232663 0.182168901 0.051296150 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1546.54571826325 -1546.54572809302 -0.000009829775 -1546.54572777011 0.000000322911 -1546.54572812535 -0.000000355243 -1546.54572815439 -0.000000029031 -1546.54572815623 -0.000000001845 -1546.54572815775 -0.000000001517 -1546.54572815789 -0.000000000142 -1546.54572815787 0.000000000019 -1546.54572816 9 1.541981967512e+03 -4.774244261745e+03 1.132164971889e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14774215. IVT= 51008 IEndB= 51008 NGot= 939524096 MDV= 925673458 LenX= 925673458 LenY= 925662613 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 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 -100.753607 -100.753601 -88.307905 -18.784481 -18.784441 -10.061185 -9.969033 -9.232092 -9.232061 -7.900571 -7.058462 -7.058457 -7.044099 -7.044096 -7.043414 -7.043409 -5.920488 -5.918434 -5.917614 -0.987470 -0.897251 -0.862243 -0.795322 -0.735742 -0.655874 -0.588548 -0.481695 -0.471465 -0.450888 -0.436884 -0.434885 -0.415794 -0.397035 -0.334138 -0.319456 -0.316857 -0.305679 -0.267034 -0.259302 -0.252561 -0.251542 -0.120760 -0.085257 -0.064638 -0.056871 -0.028229 0.014310 0.071618 0.097420 0.132422 0.133431 0.205988 0.212272 0.223951 0.254886 0.258497 0.306294 0.420854 0.463284 0.482116 0.536087 0.553895 0.561810 0.619675 0.625556 0.634758 0.667506 0.677057 0.690283 0.730899 0.747271 0.757473 0.765945 0.813632 0.874751 0.876650 0.888198 0.998000 1.044859 1.057587 1.106406 1.314514 1.426818 5.043902 5.052183 5.062854 5.818379 5.829056 5.846909 5.856364 5.858520 5.872453 7.216284 8.529329 8.639800 22.403535 22.489970 41.377766 41.402307 191.438331 217.391022 217.514054 137.017035 137.017039 121.098073 29.119440 29.119449 15.957774 15.954122 21.398492 21.398492 18.404694 20.478904 20.478969 20.498001 20.497999 20.498841 20.498866 17.467093 17.473134 17.475289 2.603937 2.857226 2.475152 3.172445 1.953584 2.263359 2.471877 1.570959 1.840776 1.877969 1.711104 1.984699 1.293845 2.322272 2.333048 2.416968 2.329510 2.525436 2.209994 2.302497 2.399298 2.223325 3.187880 2.717006 2.835214 2.625160 2.676140 2.849861 1.228908 1.286141 1.242613 1.263259 1.512849 1.252176 1.375815 1.476384 1.655208 1.365565 2.650441 3.105322 2.885917 2.951792 3.043808 3.301381 2.930378 2.555902 3.009133 2.949679 3.167872 2.859571 2.656467 3.079426 2.675278 2.747596 3.052168 3.642175 3.155708 3.178690 2.809407 2.798839 2.814523 2.696763 4.885372 4.850386 13.865184 13.896898 13.822749 16.520193 16.580522 16.510772 16.520627 16.509779 16.576471 29.665956 34.717265 34.766882 57.394735 57.394332 105.859531 105.857553 495.198508 561.626028 561.760762 1.541981967512D+03 PT774S 2017-07-28T03:10:07.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl S O O C C H H H H 0.145466 0.172903 1.205391 -0.569337 -0.557168 -0.824304 -0.787920 0.373219 0.307939 0.278024 0.255787 0.00000 -10.06119 -9.96903 -9.23209 -9.23206 -7.90057 -7.05846 -7.05846 -7.04410 -7.04410 -7.04341 -7.04341 -5.92049 -5.91843 -5.91761 -0.98747 -0.89725 -0.86224 -0.79532 -0.73574 -0.65587 -0.58855 -0.48170 -0.47147 -0.45089 -0.43688 -0.43489 -0.41579 -0.39704 -0.33414 -0.31946 -0.31686 -0.30568 -0.26703 -0.25930 -0.25256 -0.25154 -0.12076 -0.08526 -0.06464 -0.05687 -0.02823 0.01431 0.07162 0.09742 0.13242 0.13343 0.20599 0.21227 0.22395 0.25489 0.25850 0.30629 0.42085 0.46328 0.48212 0.53609 0.55390 0.56181 0.61968 0.62556 0.63476 0.66751 0.67706 0.69028 0.73090 0.74727 0.75747 0.76594 0.81363 0.87475 0.87665 0.88820 0.99800 1.04486 1.05759 1.10641 1.31451 1.42682 5.04390 5.05218 5.06285 5.81838 5.82906 5.84691 5.85636 5.85852 5.87245 7.21628 8.52933 8.63980 22.40353 22.48997 41.37777 41.40231 191.43833 217.39102 217.51405 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 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 -100.75361 -100.75360 -88.30790 -18.78448 -18.78444 -10.06119 -9.96903 -9.23209 -9.23206 -7.90057 -7.05846 -7.05846 -7.04410 -7.04410 -7.04341 -7.04341 -5.92049 -5.91843 -5.91761 -0.98747 -0.89725 -0.86224 -0.79532 -0.73574 -0.65587 -0.58855 -0.48170 -0.47147 -0.45089 -0.43688 -0.43489 -0.41579 -0.39704 -0.33414 -0.31946 -0.31686 -0.30568 -0.26703 -0.25930 -0.25256 -0.25154 -0.12076 -0.08526 -0.06464 -0.05687 -0.02823 0.01431 0.07162 0.09742 0.13242 0.13343 0.20599 0.21227 0.22395 0.25489 0.25850 0.30629 0.42085 0.46328 0.48212 0.53609 0.55390 0.56181 0.61968 0.62556 0.63476 0.66751 0.67706 0.69028 0.73090 0.74727 0.75747 0.76594 0.81363 0.87475 0.87665 0.88820 0.99800 1.04486 1.05759 1.10641 1.31451 1.42682 5.04390 5.05218 5.06285 5.81838 5.82906 5.84691 5.85636 5.85852 5.87245 7.21628 8.52933 8.63980 22.40353 22.48997 41.37777 41.40231 191.43833 217.39102 217.51405 -0.01063 0.39704 0.00000 0.00000 0.00000 0.00000 0.00000 0.07762 -0.08734 0.00000 -0.00049 -0.00129 0.00000 -0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00133 -0.00082 0.01999 -0.02533 -0.00422 -0.01280 0.00838 -0.00002 0.00654 -0.00564 0.00513 -0.00224 -0.00080 0.00117 -0.00024 0.00022 0.00034 -0.00050 0.00018 0.00034 0.00036 -0.00031 0.00346 -0.00546 -0.00139 -0.00718 -0.00220 0.00296 0.00293 -0.00160 0.00045 0.00085 -0.00318 -0.00266 -0.00050 -0.00367 -0.00322 -0.00223 -0.00641 -0.00075 0.01157 -0.00396 0.00936 0.01536 0.00144 0.00168 -0.00174 0.00281 0.00259 0.00063 0.00661 -0.00030 0.00772 -0.00284 0.00680 -0.01680 -0.00274 -0.00542 -0.00400 0.00352 -0.00675 0.00502 0.00244 -0.00059 -0.00094 0.00040 0.00132 -0.00029 -0.00119 -0.00102 0.00062 0.00058 0.00383 0.00516 0.07827 -0.07828 -0.00049 0.00019 -0.00016 -0.00005 -0.00359 -1.07180 1.07127 -0.01796 0.67094 0.00000 0.00000 0.00000 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6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 0.74387 1.22397 0.97467 1.01164 1.09730 0.90989 1.80179 1.79712 1.78756 0.22747 0.22756 0.22849 0.90976 0.85409 0.73011 0.94107 0.81357 0.62798 0.74387 1.22397 0.97468 1.01164 1.09730 0.90989 1.79891 1.80005 1.78751 0.22779 0.22732 0.22842 0.87211 0.89156 0.73027 0.88657 0.87324 0.62285 0.74107 1.22734 0.97767 1.00626 1.14999 0.55047 1.79750 1.79719 1.79632 0.21050 0.20948 0.20798 0.69119 0.69880 0.70376 0.52678 0.45144 0.26024 1.13290 0.85889 0.98171 1.02435 1.15907 1.19619 0.89347 0.47512 0.48004 0.32611 1.13290 0.85889 0.98172 1.02435 1.20273 1.14533 0.90064 0.49946 0.45141 0.33035 1.17478 0.81379 0.73316 0.91067 0.81102 0.90902 0.72998 0.20699 0.23832 0.10168 1.17431 0.81426 0.73549 0.79970 0.94234 0.76739 0.97623 0.21890 0.10504 0.20176 0.49846 0.12034 0.49949 0.20219 0.49954 0.22013 0.49952 0.22005 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl S O O C C H H H H 0.092089 0.092061 0.996040 -0.527839 -0.527776 -0.629412 -0.735434 0.381202 0.298322 0.280321 0.280426 0.00000 4.12600843e-01 -1.44296000e+00 -6.27385772e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0487 -3.6676 -0.1595 3.8180 -62.1683 -62.7140 -70.1598 9.2773 2.3579 0.3608 2.8457 2.3000 -5.1458 9.2773 2.3579 0.3608 -28.5754 31.0396 -88.3445 -4.0808 3.9065 -31.1087 4.7274 0.5285 -24.6132 3.9405 -771.3727 -347.7500 -627.8106 113.9198 -11.2537 103.9609 36.4823 -7.0778 23.9034 -188.9117 -249.3881 -160.2306 11.3960 -4.3438 38.3777 0 -1546.5457282 4.915E-9 1.895E-5 2.1157446,1.7100241,-3.8257687,6.8974791,1.753064,0.2682444 C01 [X(C2H4Cl2O2S1)] 0.4126008 -1.44296 -0.0627386 @ -0.000013150 0.000022998 -0.000024890 -0.000005039 0.000030405 0.000025939 -0.000015325 0.000006093 0.000058364 -0.000004186 -0.000013599 -0.000011144 -0.000001506 0.000012174 -0.000019385 0.000037174 -0.000040194 -0.000010418 -0.000006753 -0.000013713 0.000000486 -0.000016745 0.000010221 0.000003854 0.000006367 -0.000013185 -0.000007240 0.000009680 0.000004756 -0.000008229 0.000009483 -0.000005957 -0.000007337 158.9912 AuxInfo=1/0/N:7,6,1,2,4,5,3/E:(3,4)(5,6)/CRV:5.1,6.1/rA:11ClClSO1O1CCHHHH/rB:;;s3;s3;s1s2s3;s3;s6;s7;s7;s7;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000101258 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(C2H4Cl2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 158.9912 0 1 AuxInfo=1/0/N:7,6,1,2,4,5,3/E:(3,4)(5,6)/CRV:5.1,6.1/rA:11ClClSO1O1CCHHHH/rB:;;s3;s3;s1s2s3;s3;s6;s7;s7;s7;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8404.inp" -scrdir="/scratch/" chk=000101258-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 000101258 1 2 3 4 5 6 7 8 9 10 11 35 35 32 16 16 12 12 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 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| 0.000092 0.000031 0.004435 0.001956 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.457986e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 553.5515834860 102 220 102 41 41 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 0 158.9912 AuxInfo=1/0/N:7,6,1,2,4,5,3/E:(3,4)(5,6)/CRV:5.1,6.1/rA:11ClClSO1O1CCHHHH/rB:;;s3;s3;s1s2s3;s3;s6;s7;s7;s7;/rC:;;;;;;;;;;; 0.000000 3.065255 0.000000 3.156965 3.158631 0.000000 3.413708 4.514436 1.628120 0.000000 4.514792 3.416999 1.628102 2.843850 0.000000 1.829461 1.829424 2.041377 2.937652 2.939883 0.000000 3.616249 3.620388 1.915505 2.890601 2.889915 3.114994 0.000000 2.440120 2.440004 2.531552 3.112541 3.116588 1.098764 4.019197 0.000000 4.595919 4.598278 2.432203 3.105688 3.101801 4.054128 1.098886 4.843862 0.000000 3.921881 3.129644 2.468614 3.785532 3.019341 3.224683 1.098074 4.190620 1.825425 0.000000 3.127672 3.929848 2.469080 3.018183 3.785628 3.227423 1.098072 4.192116 1.825467 1.834737 0.000000 C2H4Cl2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 158.9912 AuxInfo=1/0/N:7,6,1,2,4,5,3/E:(3,4)(5,6)/CRV:5.1,6.1/rA:11ClClSO1O1CCHHHH/rB:;;s3;s3;s1s2s3;s3;s6;s7;s7;s7;/rC:;;;;;;;;;;; 1.6629881 1.1961570 0.8714714 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= 1953 NPrTT= 8934 LenC2= 1783 LenP2D= 5659. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 9.07D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 101 101 101 101 101 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -1546.08416700084 -1543.58168563459 2.502481366254 -1545.49256152265 -1.910875888062 -1546.52225199869 -1.029690476036 -1546.54081314715 -0.018561148464 -1546.54273511480 -0.001921967647 -1546.54434870127 -0.001613586472 -1546.54459275139 -0.000244050122 -1546.54535145269 -0.000758701293 -1546.54559010352 -0.000238650832 -1546.54560931476 -0.000019211240 -1546.54560964861 -0.000000333856 -1546.54574738779 -0.000137739173 -1546.54574748534 -0.000000097551 -1546.54574748332 0.000000002019 -1546.54574748899 -0.000000005676 -1546.54574749230 -0.000000003301 -1546.54574749264 -0.000000000347 -1546.54574749261 0.000000000027 -1546.54574749265 -0.000000000038 -1546.54574749265 -0.000000000002 -1546.54574749 21 1.541981816973e+03 -4.774243811398e+03 1.132164663447e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=14774379. IVT= 51172 IEndB= 51172 NGot= 939524096 MDV= 925673294 LenX= 925673294 LenY= 925662449 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= 5253 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= 939523880 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=14730899. 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= 5253 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= 6.95D-15 2.78D-09 XBig12= 2.29D+02 1.04D+01. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 6.95D-15 2.78D-09 XBig12= 2.40D+02 3.99D+00. 33 vectors produced by pass 2 Test12= 6.95D-15 2.78D-09 XBig12= 1.12D+00 2.45D-01. 33 vectors produced by pass 3 Test12= 6.95D-15 2.78D-09 XBig12= 3.06D-03 1.21D-02. 29 vectors produced by pass 4 Test12= 6.95D-15 2.78D-09 XBig12= 1.15D-06 1.91D-04. 6 vectors produced by pass 5 Test12= 6.95D-15 2.78D-09 XBig12= 7.75D-11 1.96D-06. 3 vectors produced by pass 6 Test12= 6.95D-15 2.78D-09 XBig12= 1.40D-14 1.65D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 170 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 74.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 79.445 -0.007 83.847 1.558 -0.009 58.800 164.865 0.019 231.071 20.830 -0.130 108.361 (Enter /mnt/data/applications/G09/g09/l716.exe) PT173.900S 2017-07-28T03:11:21.000+02:00 -100.75362 -100.75361 -88.30791 -18.78448 -18.78444 -10.06119 -9.96903 -9.23210 -9.23207 -7.90057 -7.05847 -7.05847 -7.04411 -7.04410 -7.04343 -7.04342 -5.92049 -5.91843 -5.91761 -0.98747 -0.89725 -0.86225 -0.79533 -0.73574 -0.65588 -0.58855 -0.48170 -0.47147 -0.45089 -0.43689 -0.43488 -0.41579 -0.39703 -0.33414 -0.31946 -0.31687 -0.30568 -0.26703 -0.25930 -0.25256 -0.25154 -0.12076 -0.08526 -0.06464 -0.05687 -0.02823 0.01431 0.07162 0.09742 0.13242 0.13343 0.20599 0.21228 0.22396 0.25488 0.25850 0.30627 0.42083 0.46331 0.48210 0.53607 0.55389 0.56181 0.61968 0.62555 0.63473 0.66750 0.67708 0.69028 0.73088 0.74726 0.75746 0.76595 0.81361 0.87472 0.87667 0.88820 0.99800 1.04487 1.05758 1.10639 1.31453 1.42681 5.04390 5.05216 5.06287 5.81836 5.82903 5.84690 5.85638 5.85849 5.87245 7.21628 8.52931 8.63978 22.40353 22.48997 41.37777 41.40231 191.43833 217.39101 217.51404 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl S O O C C H H H H 0.092071 0.092082 0.996024 -0.527841 -0.527767 -0.629404 -0.735425 0.381189 0.298312 0.280326 0.280433 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 Cl Cl S O O C C 0.092071 0.092082 0.996024 -0.527841 -0.527767 -0.248215 0.123646 0.00000 8.75257434e-01 2.22224194e-03 1.22075592e+00 7.94453790e+01 -7.43156241e-03 8.38469478e+01 1.55791187e+00 -8.74693573e-03 5.88004157e+01 -8.0223 -0.0010 -0.0007 0.0014 8.9285 15.2034 36.7353 117.1646 133.9559 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 36.7154 117.1645 133.9546 136.8702 184.7593 209.1331 281.9389 284.9527 293.6903 364.3480 476.6004 598.5840 648.8372 716.5113 807.7521 900.9685 969.2203 1021.9063 1091.1395 1163.4457 1300.0791 1412.4751 1419.8488 3035.0309 3128.1593 3183.0467 3190.8001 7.9043 1.8919 2.0517 4.0180 17.5368 5.5401 13.2249 7.2645 8.0583 9.2653 6.1424 9.7101 8.6916 9.4620 11.5867 2.8115 1.2879 1.9944 1.1218 1.0757 1.1321 1.0526 1.0532 1.0244 1.0893 1.1072 1.1082 0.0063 0.0153 0.0217 0.0443 0.3527 0.1428 0.6194 0.3475 0.4095 0.7247 0.8221 2.0499 2.1559 2.8621 4.4542 1.3446 0.7128 1.2271 0.7869 0.8579 1.1274 1.2373 1.2509 5.5598 6.2805 6.6096 6.6473 3.3644 0.5250 1.2413 8.3033 4.3763 0.0677 10.9940 1.2634 30.6989 36.5370 2.7072 25.7230 48.2504 116.7127 61.9704 29.7530 35.9413 52.0665 6.9091 8.1727 5.8317 14.1780 17.3734 0.3493 0.7091 0.2578 0.0261 17 17 16 8 8 6 6 1 1 1 1 0.00 -0.03 0.22 0.00 -0.03 -0.21 0.00 0.00 0.00 -0.05 -0.11 -0.26 0.05 -0.11 0.26 0.00 0.05 0.00 0.00 0.32 0.00 0.00 0.22 0.00 0.00 0.15 0.00 0.18 0.48 0.15 -0.18 0.47 -0.15 -0.08 0.00 0.02 0.08 0.00 -0.02 0.00 -0.02 0.00 0.12 0.02 -0.03 -0.12 0.02 0.03 0.00 -0.03 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 -0.01 0.59 0.00 -0.49 -0.26 -0.01 0.48 -0.25 0.01 0.08 0.01 0.00 -0.08 0.01 0.00 0.00 0.00 0.00 -0.13 -0.05 0.01 0.13 -0.05 -0.01 0.00 0.05 0.00 -0.01 0.00 0.00 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