Gaussian 09 GINC-KIMIK2109 CBGUSER 000146771 EM64L-G09RevD.01 20-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 265.32859999999994 0 1 AuxInfo=1/0/N:12,11,10,9,8,7,5,4,3,2,1,6/rA:17ClClClClClOCCCCCCHHHHH/rB:;;;;;s1s6;s6s7;s2s7;s3s8;s4s9;s5s10s11;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2343.inp" -scrdir="/scratch/" chk=000146771.chk nprocshared=8 mem=21GB #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 000146771 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 35 35 35 16 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 0 0 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 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 R14 R15 R16 R17 R18 1 2 3 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 7 9 10 11 12 7 8 8 9 10 13 11 14 12 15 12 16 17 1.7744 1.7914 1.7973 1.8016 1.7971 1.4259 1.4418 1.5084 1.4955 1.5009 1.0818 1.5417 1.0973 1.544 1.096 1.5436 1.0961 1.0976 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 1 1 1 6 8 6 6 7 7 10 2 2 2 7 7 11 3 3 3 8 8 12 4 4 4 9 9 12 5 5 5 10 10 11 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 6 8 9 9 9 10 13 10 13 13 7 11 14 11 14 14 8 12 15 12 15 15 9 12 16 12 16 16 10 11 17 11 17 17 117.1464 115.9935 116.0157 115.6611 120.9944 115.4995 116.8558 121.0406 120.5363 113.3949 108.0718 111.1043 106.1353 114.1127 108.1011 108.9746 108.4189 113.4645 105.3561 112.1585 108.5491 108.5776 108.517 111.2891 106.1799 109.9144 110.9336 109.9487 110.3849 112.8065 105.0001 111.9906 108.0437 108.2424 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|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 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 1 1 9 9 1 1 1 6 6 6 8 8 8 6 6 6 7 7 7 13 13 13 2 2 2 7 7 7 14 14 14 3 3 3 8 8 8 15 15 15 4 4 4 9 9 9 16 16 16 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 10 13 10 13 2 11 14 2 11 14 2 11 14 3 12 15 3 12 15 3 12 15 4 12 16 4 12 16 4 12 16 5 11 17 5 11 17 5 11 17 5 10 17 5 10 17 5 10 17 150.2793 -2.9823 0.7182 -152.5433 70.9619 -164.9125 -43.5075 -71.9537 52.1719 173.5769 -139.4834 -15.3578 106.0472 42.7596 -83.3102 156.7231 108.9986 -17.0712 -137.0378 -95.9768 137.9534 17.9867 -70.0957 167.9943 46.1841 167.4215 45.5116 -76.2987 46.5009 -75.409 162.7807 51.7115 -74.8743 166.0073 174.9887 48.4028 -70.7156 -65.0613 168.3528 49.2344 50.8018 176.0644 -64.9343 171.0463 -63.691 55.3102 -66.5584 58.7043 177.7055 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|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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 102 102 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 17 17 17 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= 5253 NPrTT= 24133 LenC2= 4558 LenP2D= 14172. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 2.27D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00573 0.00645 0.01377 0.01870 0.02583 0.03491 0.03670 0.04261 0.04816 0.05107 0.05136 0.05512 0.05812 0.07331 0.08794 0.09104 0.09581 0.09823 0.11871 0.12686 0.14909 0.16313 0.16629 0.18559 0.20044 0.20440 0.22000 0.22701 0.24893 0.26170 0.26468 0.26821 0.27277 0.27858 0.28449 0.29170 0.30877 0.32902 0.33999 0.34081 0.34131 0.34327 0.35217 0.36490 0.37277 RFO step: Lambda=-1.74434607D-06. 1 2 3 0.00094292 0.00000103 0.00000000 0.00000154 0.00000132 0.00000132 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 3.50111 3.55287 3.56654 3.54966 3.53805 2.75864 2.88557 2.84624 2.86880 2.87649 2.06867 2.92366 2.08072 2.91545 2.07883 2.91037 2.07912 2.08926 2.03127 2.04871 1.97575 2.03303 2.12894 2.03169 1.96825 2.10321 2.05562 2.04690 1.90131 1.91665 1.83198 1.95800 1.92469 1.92688 1.89541 1.96646 1.81519 1.94803 1.92792 1.90653 1.86775 1.92442 1.85267 1.91484 1.95193 1.94959 1.91683 1.96350 1.81231 1.96645 1.88417 1.91272 2.60701 -0.11090 0.02690 -2.69101 1.24625 -2.91112 -0.75556 -1.17825 0.94756 3.10312 -2.43563 -0.30981 1.84574 0.74182 -1.43638 2.72202 1.89776 -0.28045 -2.40523 -1.66547 2.43950 0.31472 -1.24189 2.95342 0.78005 2.92426 0.83639 -1.33698 0.76993 -1.31794 2.79188 0.90447 -1.29918 2.86949 3.04247 0.83882 -1.27569 -1.10362 2.97592 0.86141 0.90347 3.08182 -1.10321 2.95631 -1.14853 0.94963 -1.15216 1.02619 3.12435 0.00011 -0.00017 -0.00008 -0.00014 -0.00016 -0.00047 -0.00002 0.00010 0.00025 0.00003 0.00007 0.00016 0.00010 0.00018 0.00009 0.00023 0.00008 0.00007 -0.00005 0.00006 -0.00006 0.00008 -0.00004 0.00013 -0.00004 0.00008 -0.00004 0.00000 0.00000 0.00001 0.00004 0.00000 -0.00002 -0.00003 0.00000 0.00002 0.00004 -0.00001 -0.00002 -0.00002 -0.00002 0.00003 0.00004 0.00001 0.00000 -0.00005 0.00007 -0.00005 0.00004 0.00000 -0.00006 0.00001 0.00002 -0.00006 0.00011 0.00003 0.00000 0.00001 -0.00004 0.00006 0.00007 0.00002 -0.00005 -0.00004 -0.00009 0.00008 0.00007 0.00012 -0.00008 -0.00009 -0.00005 -0.00001 -0.00002 0.00002 -0.00001 -0.00004 0.00002 -0.00002 -0.00004 0.00002 0.00003 0.00000 0.00006 0.00000 0.00001 0.00004 0.00000 0.00001 0.00004 -0.00004 -0.00003 0.00000 0.00000 0.00006 -0.00002 0.00000 0.00006 -0.00002 -0.00003 0.00002 -0.00005 -0.00042 -0.00110 -0.00053 -0.00094 -0.00088 -0.00180 0.00019 0.00046 -0.00016 -0.00041 -0.00009 -0.00031 0.00023 -0.00020 0.00016 0.00001 0.00021 0.00013 -0.00016 -0.00023 0.00016 0.00017 -0.00021 -0.00018 0.00026 -0.00004 0.00011 0.00016 0.00011 -0.00024 0.00039 0.00002 -0.00017 -0.00009 0.00017 -0.00003 0.00019 0.00014 -0.00005 -0.00043 -0.00005 0.00001 0.00029 0.00002 -0.00023 -0.00003 0.00012 -0.00068 0.00066 -0.00007 -0.00014 0.00018 0.00056 -0.00011 0.00105 0.00038 -0.00016 -0.00038 -0.00060 -0.00029 -0.00051 -0.00073 -0.00074 -0.00095 -0.00117 0.00069 0.00051 0.00099 -0.00040 -0.00058 -0.00011 0.00026 0.00008 0.00055 0.00043 0.00044 0.00063 0.00044 0.00045 0.00064 0.00071 0.00072 0.00091 -0.00114 -0.00028 -0.00037 -0.00083 0.00003 -0.00006 -0.00108 -0.00023 -0.00032 0.00052 0.00009 0.00000 0.00047 0.00004 -0.00005 0.00017 -0.00026 -0.00035 0.00082 -0.00033 -0.00007 -0.00020 -0.00032 -0.00137 0.00072 0.00010 0.00079 -0.00008 0.00013 0.00086 0.00008 0.00082 0.00013 0.00096 0.00004 0.00005 0.00000 -0.00017 -0.00066 0.00112 -0.00005 -0.00045 -0.00076 0.00036 -0.00008 0.00055 -0.00009 0.00039 0.00059 0.00007 -0.00051 -0.00042 -0.00006 0.00029 0.00035 0.00010 -0.00052 -0.00016 -0.00001 0.00042 0.00045 0.00025 -0.00024 -0.00082 0.00035 0.00049 0.00019 0.00036 -0.00085 -0.00063 0.00079 -0.00148 0.00276 0.00049 -0.00039 0.00010 -0.00077 -0.00093 -0.00045 -0.00131 -0.00215 -0.00167 -0.00253 -0.00028 -0.00067 -0.00017 -0.00122 -0.00160 -0.00111 0.00090 0.00052 0.00101 0.00045 -0.00018 0.00086 0.00024 -0.00040 0.00065 0.00115 0.00052 0.00156 0.00061 -0.00058 0.00056 0.00081 -0.00038 0.00076 0.00011 -0.00108 0.00007 -0.00004 0.00111 -0.00017 0.00035 0.00150 0.00022 -0.00036 0.00079 -0.00049 0.00040 -0.00143 -0.00060 -0.00114 -0.00120 -0.00318 0.00091 0.00056 0.00063 -0.00049 0.00004 0.00055 0.00031 0.00062 0.00029 0.00097 0.00025 0.00018 -0.00017 -0.00040 -0.00050 0.00129 -0.00026 -0.00063 -0.00050 0.00031 0.00003 0.00072 0.00002 0.00015 0.00098 0.00009 -0.00067 -0.00051 0.00011 0.00026 0.00053 0.00023 -0.00056 -0.00058 -0.00006 0.00042 0.00074 0.00027 -0.00046 -0.00085 0.00047 -0.00019 0.00085 0.00029 -0.00099 -0.00045 0.00136 -0.00160 0.00381 0.00086 -0.00055 -0.00028 -0.00137 -0.00123 -0.00095 -0.00204 -0.00289 -0.00262 -0.00370 0.00041 -0.00016 0.00081 -0.00162 -0.00219 -0.00121 0.00116 0.00059 0.00156 0.00088 0.00026 0.00149 0.00068 0.00006 0.00129 0.00186 0.00124 0.00247 -0.00053 -0.00086 0.00019 -0.00002 -0.00035 0.00070 -0.00097 -0.00131 -0.00025 0.00048 0.00120 -0.00017 0.00082 0.00154 0.00017 -0.00019 0.00053 -0.00083 3.50150 3.55145 3.56594 3.54853 3.53685 2.75547 2.88648 2.84680 2.86943 2.87600 2.06871 2.92420 2.08103 2.91607 2.07912 2.91134 2.07937 2.08943 2.03110 2.04831 1.97525 2.03432 2.12867 2.03106 1.96775 2.10352 2.05566 2.04762 1.90133 1.91680 1.83296 1.95809 1.92402 1.92637 1.89552 1.96671 1.81573 1.94827 1.92736 1.90595 1.86769 1.92485 1.85342 1.91511 1.95146 1.94874 1.91731 1.96331 1.81316 1.96674 1.88318 1.91226 2.60837 -0.11249 0.03071 -2.69015 1.24570 -2.91140 -0.75693 -1.17948 0.94661 3.10108 -2.43852 -0.31243 1.84204 0.74223 -1.43654 2.72283 1.89614 -0.28264 -2.40645 -1.66431 2.44010 0.31629 -1.24102 2.95368 0.78154 2.92494 0.83645 -1.33569 0.77179 -1.31670 2.79435 0.90394 -1.30005 2.86968 3.04246 0.83847 -1.27499 -1.10459 2.97461 0.86115 0.90394 3.08301 -1.10338 2.95713 -1.14699 0.94980 -1.15234 1.02672 3.12352 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000473 0.000084 0.004182 0.000943 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.607416e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 7 9 10 11 12 7 8 8 9 10 13 11 14 12 15 12 16 17 1.8527 1.8801 1.8873 1.8784 1.8723 1.4598 1.527 1.5062 1.5181 1.5222 1.0947 1.5471 1.1011 1.5428 1.1001 1.5401 1.1002 1.1056 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 1 1 1 6 8 6 6 7 7 10 2 2 2 7 7 11 3 3 3 8 8 12 4 4 4 9 9 12 5 5 5 10 10 11 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 6 8 9 9 9 10 13 10 13 13 7 11 14 11 14 14 8 12 15 12 15 15 9 12 16 12 16 16 10 11 17 11 17 17 116.3831 117.3826 113.2022 116.4838 121.979 116.4072 112.7725 120.5049 117.7784 117.2787 108.9371 109.8158 104.9649 112.1849 110.2766 110.4019 108.5989 112.6696 104.0029 111.6142 110.4618 109.236 107.0144 110.2614 106.1504 109.7122 111.8371 111.7033 109.8263 112.5002 103.8379 112.6692 107.9549 109.5905 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 1 1 9 9 1 1 1 6 6 6 8 8 8 6 6 6 7 7 7 13 13 13 2 2 2 7 7 7 14 14 14 3 3 3 8 8 8 15 15 15 4 4 4 9 9 9 16 16 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 10 13 10 13 2 11 14 2 11 14 2 11 14 3 12 15 3 12 15 3 12 15 4 12 16 4 12 16 4 12 16 5 11 17 5 11 17 5 11 17 5 10 17 5 10 17 5 10 149.3708 -6.354 1.5411 -154.1837 71.405 -166.7948 -43.2905 -67.5089 54.2913 177.7956 -139.5513 -17.7511 105.7532 42.5033 -82.2987 155.9603 108.7334 -16.0687 -137.8096 -95.4247 139.7732 18.0323 -71.1553 169.2185 44.6938 167.5479 47.9217 -76.6031 44.1138 -75.5123 159.9629 51.8221 -74.4377 164.4097 174.3208 48.0609 -73.0916 -63.2327 170.5074 49.3549 51.7647 176.575 -63.2093 169.3839 -65.8058 54.4098 -66.0138 58.7965 -DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 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-1.29812 0.25704 0.15696 0.32539 0.54556 0.31601 1.20180 -2.28104 0.21107 -0.80939 0.47221 0.35566 -0.32783 0.83264 0.17156 -1.14864 -0.61138 -0.09025 0.39043 -1.00654 0.21725 0.76784 -1.25608 -0.00047 0.41217 -0.04346 0.79435 -0.41334 -0.31729 0.44651 -1.38975 -0.67685 0.26027 -1.89214 -2.51415 -0.04687 -2.26968 1.76836 -1.25807 -1.41968 0.89060 -0.13052 0.00781 -0.05312 0.05076 0.08790 0.09772 0.15696 -0.02563 0.04472 -0.05902 0.08988 0.00810 -0.02765 -0.08044 0.09766 0.02161 0.04730 -0.10115 -0.10263 -0.03509 0.00682 -0.07954 0.10298 0.14061 0.06904 0.05416 -0.05751 -0.01633 0.00847 -0.02068 -0.01902 -0.00705 0.00400 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00007 0.00003 -0.00014 -0.00017 -0.00026 -0.00029 -0.00010 -0.00029 0.00013 -0.00036 -0.00036 0.00002 0.00003 -0.00001 0.00004 0.00011 -0.00008 0.00005 0.00011 -0.00012 0.00003 0.00005 -0.00005 0.00006 0.00002 -0.00004 0.00380 0.04452 -0.02261 -0.00369 -0.02605 -0.02019 -0.04227 0.00982 -0.06502 -0.06438 -0.05987 -0.12691 0.00626 0.00396 -0.12462 0.02385 -0.03346 -0.08873 -0.01744 0.08354 0.06356 -0.00160 0.13610 0.01986 -0.01808 -0.02188 0.02591 -0.08336 -0.00321 0.03018 0.04136 0.00181 -0.02177 -0.02660 0.05043 -0.02063 0.04347 -0.03606 0.03685 -0.03198 -0.02704 -0.03703 -0.08824 0.04578 0.00107 -0.01674 -0.01968 -0.03293 -0.02223 -0.08816 0.00934 0.01675 -0.00768 -0.11180 -0.00164 0.01796 0.08584 -0.05431 0.07178 0.04401 0.05202 -0.00399 -0.02567 0.01855 -0.05670 0.15206 0.01582 0.10966 0.05943 0.06265 0.08607 -0.01020 -0.04667 -0.06803 -0.04150 -0.03832 0.05714 0.01480 -0.01759 0.04083 0.05434 0.00541 -0.05035 0.03125 -0.09821 -0.04443 -0.16504 -0.00318 0.01708 -0.09087 0.19242 0.05482 -0.27738 0.16332 0.12855 0.52866 0.29046 -0.38147 0.38008 0.09579 0.57997 -0.08103 -0.75874 0.34198 0.71880 0.01935 0.00533 0.01171 -0.00613 0.01407 0.00537 -0.00202 0.00315 -0.00573 -0.01431 0.00474 0.02003 0.00265 0.01537 -0.00792 0.00432 0.04576 -0.01700 0.00404 0.00302 0.00954 0.01605 -0.01358 -0.00916 0.00025 0.00534 0.00590 0.00356 0.00886 -0.00322 0.00055 0.00021 0.00156 0.00001 0.00007 -0.00004 0.00002 -0.00002 0.00094 -0.00063 -0.00186 0.00062 0.00464 0.00025 0.00092 0.00015 0.00187 -0.00125 -0.00005 -0.00044 -0.00030 -0.00006 -0.00065 -0.00036 -0.00104 -0.00084 -0.00028 -0.00131 0.00191 -0.00155 -0.00023 0.00058 -0.00040 -0.00056 0.00029 -0.01336 -0.01655 0.00967 0.00387 0.00312 0.02128 -0.00722 -0.00605 -0.01571 -0.00642 -0.00260 -0.04479 0.02385 0.00101 -0.03423 0.00571 0.01115 -0.02690 -0.00041 0.02008 0.01529 0.03583 0.09789 0.00827 -0.07483 -0.04739 0.02099 -0.17552 -0.04276 0.07393 0.09925 -0.03016 -0.05822 -0.05153 0.06924 -0.01568 0.09328 -0.10717 -0.05230 0.00339 -0.35097 -0.42130 -0.97588 0.36593 0.15134 -0.81888 0.19694 -0.12838 -0.97018 -0.86057 1.11480 0.18311 0.05289 -1.25775 -0.64055 0.06392 1.11298 -0.81572 0.52168 0.11107 1.09213 0.60882 -0.10381 -0.51560 -0.55597 1.72335 -0.38395 1.56827 0.38760 -0.34496 -0.23887 -1.61460 -0.46517 -0.49697 0.67356 -0.13991 -0.56642 -0.41366 -0.70816 -0.66955 -0.06335 0.75633 0.16511 -0.06392 0.04833 1.48398 1.22307 0.68412 0.14541 0.74328 -0.86534 0.12678 0.55680 -0.13839 -1.72179 -0.24729 -1.58084 1.13828 -2.30938 -0.21563 -1.83962 -0.13338 0.80842 -1.64078 -1.12641 -0.99684 -0.08153 -0.17826 0.14612 -0.04385 0.00016 0.02683 -0.04791 -0.01039 -0.02392 -0.01419 -0.17785 -0.00564 0.08713 0.05567 -0.01282 -0.07328 0.06759 0.01245 0.14353 0.00818 -0.05023 0.16137 0.13902 -0.12769 0.02626 0.06132 -0.08973 -0.01533 0.01123 0.00464 0.02938 0.00484 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74384 1.22400 0.97478 1.00998 1.09103 0.92231 1.78665 1.80304 1.79831 0.22839 0.22671 0.22745 0.72104 0.93370 0.86924 0.60063 0.92473 0.85771 0.74384 1.22402 0.97438 1.01095 1.08943 0.92368 1.79674 1.79797 1.79333 0.22760 0.22750 0.22797 0.84966 0.86519 0.80559 0.80992 0.83010 0.71957 0.74384 1.22402 0.97425 1.01138 1.08787 0.92490 1.80098 1.80004 1.78698 0.22731 0.22742 0.22855 0.90277 0.89040 0.72411 0.89473 0.89312 0.59422 0.74383 1.22402 0.97431 1.01110 1.08908 0.92291 1.80099 1.78421 1.80278 0.22720 0.22883 0.22719 0.90421 0.68812 0.92538 0.89145 0.55232 0.93325 0.74384 1.22402 0.97437 1.01100 1.08884 0.92297 1.78150 1.80321 1.80325 0.22906 0.22704 0.22712 0.65362 0.93227 0.93194 0.49566 0.93825 0.93558 1.13266 0.85889 0.97967 0.94297 1.21153 1.12881 1.01081 0.34245 0.28617 0.26112 1.17439 0.81388 0.75103 0.63238 0.83791 0.88951 0.81836 0.03541 0.02834 0.07941 1.17432 0.81399 0.76243 0.49705 0.87887 0.93783 0.78401 -0.05120 0.09649 0.07652 1.17435 0.81392 0.71864 0.75104 0.85141 0.86679 0.89561 0.06250 0.09753 0.21151 1.17436 0.81395 0.72008 0.76663 0.89034 0.89526 0.82570 0.11190 0.16135 0.12589 1.17439 0.81398 0.71816 0.73852 0.85049 0.76439 0.97376 0.05314 0.03052 0.27965 1.17441 0.81397 0.71909 0.73830 0.75722 0.87740 0.95167 0.05352 0.06808 0.28633 0.51798 0.20674 0.50628 0.16640 0.51175 0.15856 0.50588 0.13735 0.51145 0.17324 -0.0901 1.4797 -3.3478 3.6613 -114.1004 -106.0768 -102.4074 -1.0694 -1.2316 -3.8350 -6.5722 1.4514 5.1208 -1.0694 -1.2316 -3.8350 30.4525 64.0383 -9.5375 11.6436 15.7262 -3.2814 5.2954 14.6282 -14.7181 1.5780 -2397.3849 -1586.3034 -461.9839 31.5364 16.6360 40.5337 -12.4980 26.3207 2.2835 -673.2267 -472.2384 -336.5271 -8.2176 10.1375 -1.6485 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 265.32859999999994 AuxInfo=1/0/N:12,11,10,9,8,7,5,4,3,2,1,6/rA:17ClClClClClOCCCCCCHHHHH/rB:;;;;;s1s6;s6s7;s2s7;s3s8;s4s9;s5s10s11;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.507153 0.000000 5.531277 5.400976 0.000000 5.511637 3.431892 5.068046 0.000000 6.401287 5.648276 3.283813 3.282606 0.000000 2.822636 3.288801 3.053053 4.835901 4.928333 0.000000 1.852707 2.773436 3.836547 4.154798 4.723790 1.459811 0.000000 2.875398 4.100453 2.776971 4.732021 4.191012 1.526978 1.506165 0.000000 2.820172 1.880099 4.258148 2.760933 4.217266 2.532242 1.518105 2.644824 0.000000 4.235840 4.694510 1.887332 4.230549 2.800881 2.591553 2.629275 1.522173 3.083129 0.000000 4.209937 2.810786 3.453359 1.878401 2.843269 3.025743 2.544010 2.933966 1.547132 2.565855 0.000000 4.529220 4.192891 2.861241 2.811398 1.872257 3.327546 2.883609 2.535210 2.524461 1.542790 1.540099 0.000000 2.950500 4.974109 3.372004 5.759099 4.999823 2.196375 2.236905 1.094696 3.577170 2.245613 4.004566 3.442999 0.000000 2.884606 2.411691 5.112560 2.789810 4.534394 3.460784 2.162303 3.269749 1.101071 3.673221 2.189445 2.902258 4.050693 0.000000 4.798693 5.705549 2.403524 4.980265 2.997650 3.491992 3.444407 2.167465 3.990662 1.100068 3.500569 2.169942 2.429507 4.392889 0.000000 4.715476 2.886301 3.067128 2.426647 3.113411 2.920513 2.958502 3.228035 2.206907 2.832545 1.100225 2.199005 4.317998 3.092732 3.865238 0.000000 4.400418 4.525629 3.805912 3.015922 2.391198 3.900947 3.084533 2.866648 2.712592 2.157346 2.176247 1.105587 3.585916 2.662297 2.409673 3.103319 0.000000 0.5910290 0.4004195 0.2861070 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= 160 160 161 161 161 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 5253 NPrTT= 24133 LenC2= 4527 LenP2D= 13986. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 2.49D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 161 162 162 162 162 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -2606.18344367443 -2606.16163516026 0.021808514172 -2606.21444002995 -0.052804869691 -2606.26578871134 -0.051348681390 -2606.27908259253 -0.013293881194 -2606.28089234402 -0.001809751481 -2606.28096222657 -0.000069882557 -2606.28097137042 -0.000009143845 -2606.28133077540 -0.000359404981 -2606.28133075330 0.000000022095 -2606.28133094434 -0.000000191036 -2606.28133122360 -0.000000279261 -2606.28133124910 -0.000000025499 -2606.28133124945 -0.000000000353 -2606.28133124951 -0.000000000055 -2606.28133124950 0.000000000005 -2606.28133124950 0.000000000005 -2606.28133125 17 2.599346687931e+03 -8.837570884019e+03 2.303207753091e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108248064. IVT= 107664 IEndB= 107664 NGot= 2818572288 MDV= 2712824245 LenX= 2712824245 LenY= 2712794904 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.54649370e-02 5.82156728e-01 -1.31711133e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 17 17 17 17 8 6 6 6 6 6 6 1 1 1 1 1 0.026925459 -0.001696818 -0.011104506 0.017405510 -0.020376171 0.024209222 -0.014243045 0.011305029 0.028250059 -0.008146707 -0.025614612 -0.005332006 -0.027718812 -0.002861929 0.002671633 0.018828478 0.008086087 0.048412983 -0.022746546 0.006682437 -0.011547121 -0.013832984 0.000068040 -0.023058071 -0.010584946 0.001837081 -0.022168997 -0.001771143 -0.009375408 -0.024065062 0.004270837 0.024748420 0.006301025 0.022404762 0.001073049 -0.000719640 0.009976353 0.006385732 -0.003296939 -0.001010215 -0.002865594 -0.003578984 -0.002916720 -0.000099029 -0.003421445 0.000891286 0.002042859 0.003803104 0.002268433 0.000660827 -0.005355258 0.048412983 0.015145752 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2606.29815028496 -2606.29816598284 -0.000015697876 -2606.29816442089 0.000001561942 -2606.29816681335 -0.000002392458 -2606.29816682594 -0.000000012588 -2606.29816684233 -0.000000016390 -2606.29816684391 -0.000000001582 -2606.29816684397 -0.000000000062 -2606.29816684393 0.000000000043 -2606.29816684 9 2.598450197276e+03 -8.777630283633e+03 2.273888826611e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108248064. IVT= 107664 IEndB= 107664 NGot= 2818572288 MDV= 2712824245 LenX= 2712824245 LenY= 2712794904 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.729303 -100.719269 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86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74386 1.22398 0.97494 1.01036 1.09184 0.92417 1.78571 1.80305 1.79823 0.22888 0.22700 0.22775 0.70381 0.93026 0.86471 0.62451 0.94550 0.87685 0.74385 1.22399 0.97463 1.01118 1.09185 0.92332 1.79687 1.79730 1.79267 0.22787 0.22784 0.22834 0.84765 0.85313 0.79308 0.83724 0.84340 0.74079 0.74386 1.22400 0.97451 1.01159 1.09043 0.92558 1.80045 1.80002 1.78632 0.22762 0.22769 0.22898 0.89292 0.88687 0.71073 0.90525 0.91210 0.62347 0.74385 1.22400 0.97451 1.01130 1.09072 0.92273 1.80101 1.78349 1.80251 0.22742 0.22924 0.22743 0.90176 0.67438 0.91949 0.90811 0.57745 0.94533 0.74385 1.22400 0.97460 1.01116 1.09148 0.92203 1.78057 1.80318 1.80319 0.22950 0.22724 0.22733 0.63702 0.92959 0.92881 0.51858 0.95082 0.94886 1.13280 0.85878 0.98896 0.95802 1.19367 1.12711 0.97252 0.36394 0.30776 0.27571 1.17455 0.81385 0.75127 0.65857 0.80925 0.88355 0.78951 0.05797 -0.00765 0.07512 1.17444 0.81399 0.76258 0.53748 0.87093 0.93403 0.74997 -0.04226 0.09667 0.08784 1.17448 0.81393 0.72103 0.76486 0.83272 0.84987 0.87351 0.05856 0.08844 0.22694 1.17447 0.81397 0.72220 0.77461 0.87135 0.88855 0.79836 0.09993 0.12550 0.15238 1.17448 0.81397 0.72212 0.74320 0.84129 0.73689 0.96900 0.03668 0.06605 0.26177 1.17449 0.81397 0.72101 0.74593 0.73096 0.87175 0.94640 0.09084 0.04848 0.26057 0.50955 0.21127 0.50275 0.16932 0.50743 0.17092 0.50221 0.14249 0.50639 0.18196 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl Cl Cl Cl O C C C C C C H H H H H 0.014594 0.045019 0.027626 0.035274 0.048197 -0.179265 -0.005983 0.014334 -0.404326 -0.421319 -0.365456 -0.404409 0.279178 0.327936 0.321647 0.355302 0.311651 0.00000 -1.06895324e-01 6.71159892e-01 -1.39401242e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2717 1.7059 -3.5432 3.9419 -115.5974 -106.4825 -102.3616 -1.1979 -1.0084 -4.0760 -7.4502 1.6646 5.7856 -1.1979 -1.0084 -4.0760 29.2440 67.7553 -10.6514 12.6678 16.6622 -3.3942 5.0002 15.5127 -16.1510 1.9149 -2508.0934 -1642.7634 -486.4784 38.2870 22.9997 49.8264 -16.3818 32.2783 -0.0205 -700.3644 -493.7859 -348.8141 -9.1391 12.1960 -0.4527 0 -2606.2981668 6.768E-9 2.1E-4 -5.5390674,1.237622,4.3014454,-0.8906152,-0.7496898,-3.0304117 C01 [X(C6H5Cl5O1)] -0.1068953 0.6711599 -1.3940124 @ 0.000109065 -0.000033893 -0.000045123 -0.000094503 0.000092941 -0.000103045 0.000060663 -0.000028948 -0.000054779 0.000060093 0.000130646 0.000016299 0.000163918 -0.000008475 0.000018040 0.000202726 -0.000339671 -0.000451135 -0.000108299 0.000524767 0.000690013 -0.000193625 0.000025921 -0.000216609 0.000286480 -0.000382918 0.000184562 0.000027361 0.000205125 0.000271745 -0.000125367 -0.000448456 0.000012117 -0.000506533 0.000019773 -0.000040512 0.000068656 0.000050066 -0.000017411 -0.000073439 0.000026681 -0.000146277 0.000013352 0.000004697 -0.000129794 0.000006995 0.000123278 0.000063085 0.000102454 0.000038468 -0.000051176 265.32859999999994 AuxInfo=1/0/N:12,11,10,9,8,7,5,4,3,2,1,6/rA:17ClClClClClOCCCCCCHHHHH/rB:;;;;;s1s6;s6s7;s2s7;s3s8;s4s9;s5s10s11;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000146771 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C6H5Cl5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 265.32859999999994 0 1 AuxInfo=1/0/N:12,11,10,9,8,7,5,4,3,2,1,6/rA:17ClClClClClOCCCCCCHHHHH/rB:;;;;;s1s6;s6s7;s2s7;s3s8;s4s9;s5s10s11;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13761.inp" -scrdir="/scratch/" chk=000146771-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000146771 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 35 35 35 16 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 0 0 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 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| 0.000742 0.000257 0.020970 0.006826 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.971449e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1298.9930756116 170 368 170 67 67 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 265.32859999999994 AuxInfo=1/0/N:12,11,10,9,8,7,5,4,3,2,1,6/rA:17ClClClClClOCCCCCCHHHHH/rB:;;;;;s1s6;s6s7;s2s7;s3s8;s4s9;s5s10s11;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.507153 0.000000 5.531277 5.400976 0.000000 5.511638 3.431892 5.068046 0.000000 6.401287 5.648276 3.283814 3.282605 0.000000 2.822636 3.288801 3.053053 4.835900 4.928332 0.000000 1.852708 2.773436 3.836547 4.154797 4.723789 1.459812 0.000000 2.875397 4.100453 2.776971 4.732021 4.191012 1.526977 1.506165 0.000000 2.820173 1.880099 4.258148 2.760933 4.217267 2.532242 1.518104 2.644824 0.000000 4.235841 4.694511 1.887332 4.230549 2.800881 2.591553 2.629275 1.522173 3.083130 0.000000 4.209937 2.810786 3.453360 1.878401 2.843269 3.025744 2.544009 2.933966 1.547133 2.565856 0.000000 4.529220 4.192891 2.861241 2.811398 1.872257 3.327545 2.883609 2.535211 2.524461 1.542790 1.540100 0.000000 2.950500 4.974110 3.372004 5.759099 4.999823 2.196375 2.236905 1.094696 3.577171 2.245612 4.004567 3.442999 0.000000 2.884606 2.411691 5.112560 2.789811 4.534394 3.460784 2.162302 3.269749 1.101071 3.673221 2.189445 2.902258 4.050693 0.000000 4.798692 5.705549 2.403524 4.980264 2.997650 3.491991 3.444406 2.167465 3.990662 1.100067 3.500569 2.169941 2.429506 4.392888 0.000000 4.715476 2.886301 3.067128 2.426646 3.113412 2.920513 2.958502 3.228035 2.206907 2.832546 1.100226 2.199006 4.317998 3.092732 3.865238 0.000000 4.400419 4.525629 3.805912 3.015922 2.391198 3.900947 3.084533 2.866648 2.712593 2.157347 2.176248 1.105587 3.585917 2.662298 2.409673 3.103320 0.000000 C6H5Cl5O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 265.32859999999994 AuxInfo=1/0/N:12,11,10,9,8,7,5,4,3,2,1,6/rA:17ClClClClClOCCCCCCHHHHH/rB:;;;;;s1s6;s6s7;s2s7;s3s8;s4s9;s5s10s11;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;; 0.5910290 0.4004195 0.2861070 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= 5253 NPrTT= 24133 LenC2= 4527 LenP2D= 13986. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 2.49D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 162 162 162 162 162 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -2606.20796622763 -2606.14898508103 0.058981146600 -2606.21139436756 -0.062409286526 -2606.27359441182 -0.062200044263 -2606.29452971650 -0.020935304681 -2606.29771238228 -0.003182665783 -2606.29795432613 -0.000241943849 -2606.29797555706 -0.000021230931 -2606.29797728831 -0.000001731244 -2606.29810045084 -0.000123162533 -2606.29810073064 -0.000000279801 -2606.29810039723 0.000000333414 -2606.29810085321 -0.000000455983 -2606.29810086014 -0.000000006926 -2606.29810086036 -0.000000000220 -2606.29810086047 -0.000000000111 -2606.29810086045 0.000000000017 -2606.29810086 17 2.598450487887e+03 -8.777631031870e+03 2.273889367511e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108247996. IVT= 107596 IEndB= 107596 NGot= 402653184 MDV= 296905209 LenX= 296905209 LenY= 296875868 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= 14535 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 402652840 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108145829. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 1.28D-14 1.85D-09 XBig12= 1.71D+02 3.80D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.28D-14 1.85D-09 XBig12= 4.35D+01 7.73D-01. 51 vectors produced by pass 2 Test12= 1.28D-14 1.85D-09 XBig12= 3.47D-01 5.87D-02. 51 vectors produced by pass 3 Test12= 1.28D-14 1.85D-09 XBig12= 7.20D-04 3.22D-03. 50 vectors produced by pass 4 Test12= 1.28D-14 1.85D-09 XBig12= 3.35D-07 4.98D-05. 5 vectors produced by pass 5 Test12= 1.28D-14 1.85D-09 XBig12= 5.71D-11 6.99D-07. 3 vectors produced by pass 6 Test12= 1.28D-14 1.85D-09 XBig12= 2.65D-14 1.62D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 262 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 135.925 -2.757 109.203 4.263 1.247 84.534 224.964 -8.602 177.298 12.163 -1.642 167.031 (Enter /mnt/data/applications/G09/g09/l716.exe) PT638.300S 2017-07-20T14:36:25.000+02:00 -100.72929 -100.71928 -100.71900 -100.71677 -100.71653 -18.84004 -10.06384 -10.02171 -10.01986 -10.01980 -10.01953 -10.01401 -9.20817 -9.19794 -9.19748 -9.19545 -9.19505 -7.03421 -7.02446 -7.02404 -7.02184 -7.02167 -7.02013 -7.01985 -7.00977 -7.00941 -7.00935 -7.00888 -7.00723 -7.00707 -7.00679 -7.00654 -1.04538 -0.86134 -0.82847 -0.79953 -0.78603 -0.77094 -0.73647 -0.69917 -0.66618 -0.61114 -0.58825 -0.54865 -0.51083 -0.48887 -0.47306 -0.45280 -0.43585 -0.42443 -0.41674 -0.40508 -0.38284 -0.36937 -0.36495 -0.34530 -0.30546 -0.29426 -0.29271 -0.29236 -0.29156 -0.28358 -0.27713 -0.27622 -0.27450 -0.27316 -0.26616 -0.09954 -0.08967 -0.06315 -0.05455 -0.02209 0.00367 0.02700 0.06015 0.07312 0.08507 0.10109 0.10481 0.11002 0.14374 0.17009 0.17905 0.19048 0.21371 0.25539 0.26585 0.27794 0.29638 0.30724 0.31744 0.33226 0.33658 0.34221 0.35059 0.36682 0.38194 0.39110 0.42161 0.43358 0.44863 0.48139 0.50180 0.53842 0.57583 0.59486 0.60363 0.62298 0.62951 0.64476 0.66061 0.67177 0.68897 0.69003 0.70129 0.72548 0.74098 0.75851 0.77024 0.79421 0.80549 0.82955 0.84302 0.87985 0.92378 0.94676 0.95624 0.98789 1.00723 1.03366 1.07482 1.10032 1.13222 1.15116 1.19126 1.30019 1.33345 1.60685 5.82614 5.84603 5.85570 5.86308 5.86738 5.87382 5.87885 5.88867 5.89454 5.89677 5.91093 5.92033 5.92797 5.94135 5.96812 8.60082 8.65171 8.68745 8.75958 8.79723 22.30847 22.47041 22.48931 22.54200 22.57842 22.59769 41.44793 217.47593 217.52146 217.56694 217.65004 217.69920 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl Cl Cl Cl O C C C C C C H H H H H 0.014590 0.044998 0.027524 0.035334 0.048248 -0.179292 -0.006020 0.014298 -0.404206 -0.421075 -0.365411 -0.404645 0.279185 0.327910 0.321616 0.355263 0.311683 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl Cl Cl Cl O C C C C C C 0.014590 0.044998 0.027524 0.035334 0.048248 -0.179292 -0.006020 0.293484 -0.076296 -0.099459 -0.010148 -0.092961 0.00000 1.22586961e-01 -6.51346605e-01 -1.40211258e+00 1.35924774e+02 -2.75678197e+00 1.09202661e+02 4.26260367e+00 1.24653067e+00 8.45336019e+01 -10.2313 -5.8611 -0.0019 -0.0017 0.0019 7.6152 40.5598 57.6644 114.4520 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 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 40.5085 57.6460 114.4499 152.2044 158.6196 167.0089 182.0058 192.5786 247.3840 276.2764 292.6167 344.3907 375.4714 427.9613 471.9253 516.6747 586.1269 633.7199 687.9584 688.7718 717.2548 802.2899 871.4722 880.6907 920.7843 948.2983 1000.1274 1048.1004 1113.7159 1128.7563 1177.8349 1191.4250 1202.5141 1239.1395 1244.1759 1285.3140 1293.6321 1307.6803 1338.6897 1373.3875 3036.5229 3091.4111 3095.0967 3109.4885 3146.2173 23.4769 23.0200 14.9354 22.1564 18.2582 23.3544 28.4219 12.3572 17.6071 18.3566 11.9746 6.1674 10.6719 5.7798 6.8311 5.6174 6.2450 8.8055 9.0558 7.1543 5.7760 4.8196 5.6136 6.7578 3.0937 3.9448 2.8107 2.8778 2.4781 2.2693 1.1326 1.1128 1.1461 1.2607 1.3436 1.3409 1.6943 1.3782 1.3253 2.9706 1.0851 1.0866 1.0875 1.0872 1.0920 0.0227 0.0451 0.1153 0.3024 0.2707 0.3838 0.5547 0.2700 0.6349 0.8255 0.6041 0.4310 0.8864 0.6237 0.8964 0.8835 1.2641 2.0835 2.5252 1.9997 1.7508 1.8278 2.5119 3.0882 1.5454 2.0901 1.6565 1.8626 1.8110 1.7035 0.9258 0.9307 0.9764 1.1405 1.2254 1.3052 1.6706 1.3886 1.3994 3.3013 5.8947 6.1185 6.1378 6.1937 6.3685 0.1743 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