Gaussian 09 GINC-KIMIK2029 CBGUSER 000154862 EM64L-G09RevD.01 1-Sep-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 198.41129999999993 0 1 AuxInfo=1/0/N:9,8,6,10,7,3,1,2,4,5/E:(7,8)/CRV:1.3,3.3,4.3,10.1/rA:15ClClClOO1C3CCC3C3HHHHH/rB:;;;;;s1s2s6;s3s6;s6;s4s5s9;s7;s8;s8;s9;s4;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16176.inp" -scrdir="/scratch/" chk=000154862.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 000154862 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 35 35 16 16 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 4 5 6 6 6 7 8 8 9 9 7 7 8 10 15 10 7 8 9 11 12 13 10 14 1.7825 1.7791 1.7789 1.3552 0.9811 1.2178 1.5169 1.51 1.3491 1.0941 1.0933 1.0922 1.4809 1.0883 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 10 7 7 8 1 1 1 2 2 6 3 3 3 6 6 12 6 6 10 4 4 5 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 15 8 9 9 2 6 11 6 11 11 6 12 13 12 13 13 10 14 14 5 9 9 111.9575 117.4916 118.0858 124.3775 110.4352 110.9676 105.7356 112.1239 105.7919 111.4846 111.122 106.8172 108.3153 111.8773 112.8923 105.4626 125.9453 119.0395 115.012 124.2626 108.2538 127.4831 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 15 15 8 8 8 9 9 9 7 7 7 9 9 9 7 7 8 8 6 6 14 14 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 5 9 1 2 11 1 2 11 3 12 13 3 12 13 10 14 10 14 4 5 4 5 -0.1161 -179.865 59.9935 -64.0221 177.5712 -117.6738 118.3106 -0.0961 92.2364 -27.0611 -145.8389 -90.2572 150.4453 31.6675 179.4876 -1.1903 1.9949 -178.683 179.381 -0.3576 0.0349 -179.7036 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 68 100 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 15 15 15 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= 3403 NPrTT= 16153 LenC2= 3021 LenP2D= 9849. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.80D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00534 0.00652 0.00865 0.01401 0.01935 0.02284 0.02766 0.05815 0.06086 0.07133 0.07746 0.09584 0.13972 0.14742 0.16007 0.16023 0.16084 0.19836 0.21407 0.22761 0.23914 0.24222 0.24876 0.25270 0.25638 0.25643 0.27668 0.28194 0.31285 0.33091 0.34363 0.34519 0.34776 0.35105 0.36283 0.51133 0.52404 0.55350 0.93460 RFO step: Lambda=-1.08686301D-06. 1 2 3 0.00175861 0.00000221 0.00000000 0.00000331 0.00000297 0.00000297 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 3.57067 3.52939 3.59180 2.65260 1.88121 2.37044 2.84186 2.84748 2.58961 2.07079 2.07452 2.07254 2.80041 2.07029 1.90770 2.06713 2.04018 2.17547 1.90360 1.90508 1.84173 1.96339 1.85472 1.98989 1.92492 1.83671 1.81786 1.95584 1.95475 1.96467 2.18162 2.10151 2.00004 2.13158 1.91029 2.24116 0.01829 -3.14089 1.11936 -0.99610 -3.10953 -1.99308 2.17465 0.06122 1.74045 -0.29952 -2.52680 -1.43275 2.81046 0.58318 3.07465 -0.06085 -0.03578 3.11190 3.01975 -0.14085 -0.12762 2.99496 0.00004 -0.00039 0.00008 -0.00021 0.00003 0.00000 0.00023 0.00004 0.00000 0.00005 0.00008 0.00003 0.00025 0.00006 0.00011 -0.00003 -0.00004 0.00007 0.00010 -0.00008 0.00004 0.00000 0.00012 -0.00016 0.00004 0.00003 -0.00002 -0.00003 -0.00005 0.00003 0.00009 -0.00005 -0.00005 0.00006 -0.00005 -0.00001 0.00002 -0.00001 0.00007 0.00001 -0.00002 0.00005 -0.00002 -0.00005 0.00001 -0.00004 -0.00002 0.00004 -0.00001 0.00001 0.00003 0.00002 0.00000 -0.00001 -0.00001 -0.00003 0.00000 -0.00002 -0.00057 -0.00108 -0.00016 -0.00044 -0.00014 -0.00036 0.00042 0.00019 -0.00013 0.00008 0.00010 0.00000 0.00029 0.00003 0.00047 -0.00017 0.00025 -0.00010 0.00031 -0.00023 0.00000 0.00039 0.00011 -0.00055 -0.00002 0.00025 0.00028 0.00014 0.00019 -0.00082 0.00008 -0.00030 0.00023 0.00045 -0.00018 -0.00024 0.00033 -0.00016 -0.00074 -0.00123 -0.00125 -0.00002 -0.00051 -0.00053 0.00036 -0.00003 0.00081 -0.00041 -0.00081 0.00004 -0.00001 -0.00038 0.00076 0.00039 -0.00066 -0.00118 -0.00031 -0.00083 0.00021 -0.00136 0.00017 -0.00037 0.00012 0.00006 0.00062 -0.00001 0.00000 0.00010 0.00018 0.00008 0.00070 0.00014 0.00061 -0.00008 -0.00025 0.00042 0.00059 -0.00022 -0.00024 0.00000 0.00102 -0.00109 0.00019 0.00031 -0.00034 -0.00013 -0.00043 0.00045 0.00048 -0.00012 -0.00036 0.00008 -0.00014 0.00007 0.00002 0.00028 0.00418 0.00359 0.00304 0.00095 0.00036 -0.00018 -0.00161 -0.00204 -0.00218 0.00187 0.00145 0.00130 0.00246 0.00189 -0.00097 -0.00155 -0.00169 -0.00141 -0.00115 -0.00086 -0.00036 -0.00244 0.00001 -0.00081 -0.00003 -0.00030 0.00104 0.00018 -0.00013 0.00019 0.00028 0.00008 0.00098 0.00017 0.00108 -0.00025 0.00000 0.00032 0.00089 -0.00046 -0.00024 0.00039 0.00113 -0.00164 0.00017 0.00057 -0.00006 0.00000 -0.00025 -0.00037 0.00056 -0.00042 -0.00013 0.00051 -0.00033 -0.00018 0.00035 0.00013 0.00343 0.00236 0.00179 0.00092 -0.00015 -0.00072 -0.00125 -0.00207 -0.00137 0.00146 0.00064 0.00134 0.00246 0.00151 -0.00021 -0.00115 -0.00235 -0.00258 -0.00146 -0.00169 3.57030 3.52696 3.59181 2.65179 1.88118 2.37014 2.84289 2.84766 2.58948 2.07098 2.07480 2.07262 2.80139 2.07045 1.90878 2.06688 2.04018 2.17579 1.90449 1.90462 1.84149 1.96378 1.85585 1.98825 1.92510 1.83728 1.81780 1.95585 1.95450 1.96430 2.18218 2.10109 1.99991 2.13209 1.90996 2.24098 0.01864 -3.14076 1.12279 -0.99375 -3.10774 -1.99215 2.17450 0.06051 1.73920 -0.30159 -2.52817 -1.43129 2.81110 0.58452 3.07710 -0.05934 -0.03599 3.11075 3.01740 -0.14344 -0.12908 2.99327 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000387 0.000089 0.006178 0.001759 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.547891e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 4 5 6 6 6 7 8 8 9 9 7 7 8 10 15 10 7 8 9 11 12 13 10 14 1.8895 1.8677 1.9007 1.4037 0.9955 1.2544 1.5038 1.5068 1.3704 1.0958 1.0978 1.0967 1.4819 1.0955 -DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-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 10 7 7 8 1 1 1 2 2 6 3 3 3 6 6 12 6 6 10 4 4 5 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 15 8 9 9 2 6 11 6 11 11 6 12 13 12 13 13 10 14 14 5 9 9 109.3029 118.4377 116.8937 124.6454 109.068 109.1529 105.5235 112.4942 106.2675 114.0124 110.29 105.236 104.1558 112.0615 111.9988 112.5674 124.9975 120.4076 114.5941 122.1303 109.4517 128.4089 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0001|-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 15 15 8 8 8 9 9 9 7 7 7 9 9 9 7 7 8 8 6 6 14 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 10 10 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 5 9 1 2 11 1 2 11 3 12 13 3 12 13 10 14 10 14 4 5 4 1.0478 -179.9599 64.1346 -57.0725 -178.1628 -114.1948 124.5981 3.5078 99.7205 -17.1613 -144.7753 -82.0905 161.0277 33.4137 176.1644 -3.4866 -2.05 178.299 173.0189 -8.0702 -7.3121 -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 = 0.0|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.41129999999993 AuxInfo=1/0/N:9,8,6,10,7,3,1,2,4,5/E:(7,8)/CRV:1.3,3.3,4.3,10.1/rA:15ClClClOO1C3CCC3C3HHHHH/rB:;;;;;s1s2s6;s3s6;s6;s4s5s9;s7;s8;s8;s9;s4;/rC:;;;;;;;;;;;;;;; 0.000000 2.925199 0.000000 4.579684 3.442150 0.000000 5.890292 5.910933 5.095306 0.000000 5.482121 5.522575 3.523866 2.275472 0.000000 2.722707 2.738409 2.716721 3.596592 3.016505 0.000000 1.782455 1.779107 3.587223 4.728186 4.517208 1.516887 0.000000 3.235283 3.300546 1.778949 4.386361 2.945406 1.509962 2.587576 0.000000 3.716232 3.735975 3.534721 2.299262 2.423000 1.349083 2.459236 2.529908 0.000000 4.995191 5.025906 3.843488 1.355159 1.217818 2.521604 3.877705 3.071621 1.480870 0.000000 2.330656 2.328462 4.481817 4.593434 4.909534 2.171097 1.094095 3.520193 2.558538 4.037091 0.000000 2.760928 3.298479 2.342077 5.356191 3.940877 2.169219 2.694467 1.093284 3.378155 4.067289 3.742798 0.000000 3.918482 4.375196 2.361904 4.143814 2.353590 2.180788 3.465102 1.092166 2.759815 2.807927 4.288159 1.739190 0.000000 3.917466 3.918639 4.453778 2.384537 3.317610 2.104744 2.620323 3.504596 1.088344 2.177233 2.242807 4.239818 3.816933 0.000000 6.758358 6.782864 5.591540 0.981074 2.409553 4.413712 5.640662 4.997152 3.184805 1.947619 5.561554 5.991153 4.592326 3.364283 0.000000 1.0347622 0.5354565 0.4355815 -10.05796 -10.03135 -9.97513 -9.96036 -9.94996 -9.20640 -9.20091 -9.17474 -7.03220 -7.02697 -7.01819 -7.01785 -7.01269 -7.01209 -7.00088 -6.98643 -6.98587 -1.05767 -0.97299 -0.87245 -0.80825 -0.77599 -0.75937 -0.67431 -0.62649 -0.59511 -0.52548 -0.48826 -0.47104 -0.43979 -0.43489 -0.42706 -0.42265 -0.40285 -0.38672 -0.38015 -0.35653 -0.30380 -0.30334 -0.30053 -0.28908 -0.28229 -0.27086 -0.25845 -0.25295 -0.24535 -0.12152 -0.04123 -0.00779 -0.00300 0.02824 0.04623 0.08267 0.08866 0.12611 0.14232 0.15490 0.16500 0.20064 0.20632 0.22221 0.22290 0.25678 0.28432 0.28682 0.31212 0.31843 0.35466 0.37250 0.38438 0.39787 0.41184 0.41550 0.42873 0.48165 0.48441 0.56422 0.57328 0.58579 0.59171 0.60094 0.61706 0.63633 0.66765 0.67652 0.69664 0.72345 0.73101 0.74102 0.76145 0.76932 0.79503 0.82233 0.85807 0.90076 0.92794 0.95786 0.96695 0.99211 1.02335 1.06803 1.13056 1.14645 1.28207 1.29850 1.56543 1.69022 5.84437 5.85792 5.87770 5.88040 5.88464 5.89069 5.90597 5.91411 5.95483 8.58454 8.71632 8.72545 22.27793 22.45868 22.52951 22.59325 22.69081 41.43858 41.51885 217.45985 217.59993 217.61825 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 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5.469748 3.997032 2.172157 2.675359 1.097790 3.428669 4.116912 3.751606 0.000000 3.936389 4.379568 2.415596 4.195051 2.312417 2.170581 3.452035 1.096741 2.768269 2.794214 4.306350 1.825403 0.000000 3.967725 4.082264 4.467749 2.431909 3.358398 2.144267 2.635986 3.536619 1.095548 2.178912 2.286270 4.304790 3.839359 0.000000 6.802515 6.947261 5.430491 0.995491 2.403111 4.457323 5.676747 5.009143 3.227559 1.971088 5.647668 6.064628 4.590407 3.419435 0.000000 0.9761287 0.5194197 0.4153088 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= 130 130 130 130 130 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 3403 NPrTT= 16153 LenC2= 3015 LenP2D= 9764. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.94D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 131 131 131 131 131 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1723.27866160400 -1723.08550190746 0.193159696536 -1723.35309011094 -0.267588203479 -1723.35090994533 0.002180165616 -1723.43878660092 -0.087876655597 -1723.45458583758 -0.015799236653 -1723.45594660279 -0.001360765218 -1723.45631131172 -0.000364708925 -1723.45632418411 -0.000012872393 -1723.45652566233 -0.000201478222 -1723.45652582758 -0.000000165248 -1723.45652573643 0.000000091156 -1723.45652589209 -0.000000155660 -1723.45652591402 -0.000000021932 -1723.45652591469 -0.000000000674 -1723.45652591484 -0.000000000152 -1723.45652591486 -0.000000000019 -1723.45652591 17 1.718817801198e+03 -5.672466283530e+03 1.435949806269e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214711. IVT= 74056 IEndB= 74056 NGot= 939524096 MDV= 898539506 LenX= 898539506 LenY= 898521109 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.72617998e-01 -1.11762309e+00 4.83036623e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 17 17 8 8 6 6 6 6 6 1 1 1 1 1 0.018342964 -0.008971032 0.034446028 0.021372860 0.020933454 -0.024444120 -0.002098471 0.034915514 -0.025005642 -0.016577995 -0.026089930 -0.014526396 -0.017317511 0.046290418 0.025916689 0.013227092 0.006471446 0.010664806 -0.034760344 -0.012313408 -0.010034997 0.002836026 -0.023735221 0.026051086 -0.004675721 -0.007369702 -0.004901220 0.036204657 -0.023034652 -0.011892921 -0.003651536 -0.001693347 -0.000786924 0.007853344 -0.003517875 -0.000821165 -0.008098043 -0.001418820 -0.003282817 -0.001667957 -0.004451060 -0.003033294 -0.010989365 0.003984215 0.001650887 0.046290418 0.018068391 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1723.47327344695 -1723.47335221782 -0.000078770879 -1723.47335094031 0.000001277511 -1723.47335318453 -0.000002244218 -1723.47335330921 -0.000000124681 -1723.47335340084 -0.000000091622 -1723.47335340724 -0.000000006403 -1723.47335340791 -0.000000000667 -1723.47335340800 -0.000000000090 -1723.47335340799 0.000000000005 -1723.47335341 10 1.718046357574e+03 -5.633421197209e+03 1.416909853615e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214711. IVT= 74056 IEndB= 74056 NGot= 939524096 MDV= 898539506 LenX= 898539506 LenY= 898521109 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= 9045 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 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 -100.725620 -100.723929 -100.694525 -18.832688 -18.790464 -10.064976 -10.044858 -9.987429 -9.972728 -9.964698 -9.204173 -9.202540 -9.172906 -7.030297 -7.028913 -7.016229 -7.015959 -7.014584 -7.013981 -6.999419 -6.984911 -6.984378 -1.038314 -0.958949 -0.850038 -0.789658 -0.763672 -0.752594 -0.679335 -0.636932 -0.591550 -0.522877 -0.487829 -0.472452 -0.437618 -0.432074 -0.415951 -0.412587 -0.398871 -0.387851 -0.377312 -0.360544 -0.302862 -0.300395 -0.297071 -0.288411 -0.284663 -0.273757 -0.261421 -0.256127 -0.251105 -0.141593 -0.080115 -0.049115 -0.031463 0.023191 0.026141 0.074300 0.083228 0.118720 0.123468 0.138010 0.163366 0.193333 0.198691 0.212971 0.223346 0.258434 0.279892 0.286320 0.309075 0.314034 0.340245 0.359587 0.376969 0.385453 0.402177 0.408527 0.419660 0.468597 0.477905 0.529983 0.569201 0.577975 0.593762 0.597927 0.614339 0.638446 0.668049 0.684184 0.693028 0.717062 0.724138 0.738430 0.754048 0.763734 0.776541 0.813483 0.854996 0.889174 0.904822 0.939208 0.961669 0.980111 1.008160 1.040404 1.113388 1.152306 1.247108 1.285365 1.554303 1.683711 5.844275 5.861685 5.874279 5.877140 5.885310 5.900581 5.905881 5.915922 5.936993 8.566099 8.667661 8.692837 22.260817 22.440651 22.516979 22.574193 22.666551 41.430672 41.509891 217.434348 217.540833 217.571916 137.017023 137.017001 137.017154 29.116126 29.117054 15.957726 15.958839 15.956415 15.956852 15.954042 21.398436 21.398362 21.398675 20.479335 20.478902 20.497752 20.498028 20.497707 20.498404 20.479239 20.497912 20.498682 2.509699 2.849177 2.013297 2.233669 3.143638 2.386598 2.081092 2.057383 2.046076 1.592634 1.501097 1.396783 2.186322 1.700924 1.754928 1.889944 1.437665 1.447712 1.971890 2.286423 2.278719 2.240459 2.321058 2.252402 2.272462 2.265383 2.398626 2.402673 2.414779 2.062155 2.786908 2.457305 2.427761 1.614010 1.967936 1.403668 1.333933 1.887245 2.114394 1.684117 1.549637 1.535353 1.532644 1.369016 1.401573 1.362103 1.849194 1.497872 1.951133 1.701562 1.784601 1.846240 1.890733 1.994318 1.949396 2.243206 2.258341 2.211547 2.752506 3.357471 2.722497 2.760186 2.820746 3.184657 2.851826 2.626975 2.906642 3.067177 3.162513 3.072110 2.907707 3.138746 3.143473 2.938615 2.944273 2.943754 2.886310 3.018894 3.312582 3.116152 3.298160 3.263007 3.285183 3.247320 2.770887 2.819495 2.782277 2.791564 4.846809 5.170341 16.525277 16.521171 16.546957 16.529026 16.523195 16.573083 16.525155 16.564946 16.515055 34.736593 34.765268 34.779263 57.410853 57.401480 57.384291 57.392858 57.394253 105.854732 105.842374 561.632368 561.750109 561.778423 1.718046357574D+03 PT456S Fri Sep 1 00:52:54 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl Cl O O C C C C C H H H H H 0.088089 0.109738 0.019030 -0.406000 -0.207962 0.720935 -0.902214 -0.792923 -0.427285 0.174047 0.362985 0.293269 0.319510 0.261305 0.387478 0.00000 -10.06498 -10.04486 -9.98743 -9.97273 -9.96470 -9.20417 -9.20254 -9.17291 -7.03030 -7.02891 -7.01623 -7.01596 -7.01458 -7.01398 -6.99942 -6.98491 -6.98438 -1.03831 -0.95895 -0.85004 -0.78966 -0.76367 -0.75259 -0.67934 -0.63693 -0.59155 -0.52288 -0.48783 -0.47245 -0.43762 -0.43207 -0.41595 -0.41259 -0.39887 -0.38785 -0.37731 -0.36054 -0.30286 -0.30040 -0.29707 -0.28841 -0.28466 -0.27376 -0.26142 -0.25613 -0.25110 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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 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 -100.72562 -100.72393 -100.69452 -18.83269 -18.79046 -10.06498 -10.04486 -9.98743 -9.97273 -9.96470 -9.20417 -9.20254 -9.17291 -7.03030 -7.02891 -7.01623 -7.01596 -7.01458 -7.01398 -6.99942 -6.98491 -6.98438 -1.03831 -0.95895 -0.85004 -0.78966 -0.76367 -0.75259 -0.67934 -0.63693 -0.59155 -0.52288 -0.48783 -0.47245 -0.43762 -0.43207 -0.41595 -0.41259 -0.39887 -0.38785 -0.37731 -0.36054 -0.30286 -0.30040 -0.29707 -0.28841 -0.28466 -0.27376 -0.26142 -0.25613 -0.25110 -0.14159 -0.08012 -0.04912 -0.03146 0.02319 0.02614 0.07430 0.08323 0.11872 0.12347 0.13801 0.16337 0.19333 0.19869 0.21297 0.22335 0.25843 0.27989 0.28632 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-0.74933 1.33726 0.49163 -0.75481 -0.38894 0.06831 -0.19438 -0.01160 0.45442 0.19576 -0.06875 -0.53571 0.20245 0.32441 -0.00395 -0.00626 0.02597 -0.00958 0.00150 -0.00847 0.00944 -0.01230 -0.00377 -0.05760 -0.00573 0.00019 -0.01564 0.05949 0.02852 -0.00004 -0.04722 -0.01021 0.00211 -0.01151 -0.00165 -0.00024 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 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 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 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 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74386 1.22398 0.97461 1.01164 1.09082 0.91973 1.79826 1.80131 1.78711 0.22793 0.22768 0.22890 0.86317 0.90218 0.72043 0.88065 0.93380 0.63823 0.74387 1.22398 0.97463 1.01152 1.09338 0.91685 1.79421 1.79665 1.79581 0.22813 0.22781 0.22801 0.81304 0.84561 0.83349 0.79260 0.81586 0.80516 0.74385 1.22401 0.97423 1.01216 1.08599 0.92951 1.80337 1.78951 1.79404 0.22759 0.22907 0.22843 0.92803 0.74666 0.80791 0.97110 0.74252 0.80016 1.13238 0.85936 0.95513 0.89487 1.00470 1.20850 1.22685 0.22120 0.44680 0.47230 1.13255 0.85914 0.97901 0.85683 1.28912 1.04635 1.03428 0.43298 0.27599 0.32271 1.17450 0.81403 0.76805 0.29124 0.89683 0.86521 0.77940 -0.18764 -0.22036 0.08837 1.17463 0.81384 0.72053 1.02025 0.81273 0.90916 0.76976 0.15137 0.24947 0.17014 1.17438 0.81410 0.72279 0.89937 1.01069 0.76399 0.84024 0.29385 0.06726 0.15160 1.17440 0.81404 0.75817 0.57312 0.89204 0.90504 0.81064 0.05692 0.18667 0.21785 1.17464 0.81399 0.80871 0.22836 0.87901 0.79465 0.76860 0.12257 0.09580 0.12908 0.50802 0.14559 0.50692 0.20088 0.50085 0.18039 0.50824 0.22944 0.47108 0.14043 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl Cl O O C C C C C H H H H H 0.025723 0.059370 -0.038126 -0.422098 -0.228937 0.730366 -0.791888 -0.738274 -0.388878 0.184578 0.346398 0.292199 0.318756 0.262322 0.388489 0.00000 -6.01674594e-01 -1.09731639e+00 -5.52527495e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5293 -2.7891 -0.1404 3.1840 -76.0988 -82.8565 -79.4445 2.8077 2.1462 2.3559 3.3678 -3.3899 0.0221 2.8077 2.1462 2.3559 -183.6515 -35.5182 4.0206 -32.7475 -13.8083 -8.0544 -34.5140 -4.5678 -3.4101 9.1977 -1796.5086 -932.7411 -419.5746 119.2821 33.3922 39.1809 63.4661 3.1633 58.8146 -510.7632 -415.9037 -214.1866 6.1738 -7.3818 17.5763 0 -1723.4733534 5.207E-9 1.712E-4 2.5038897,-2.5202947,0.016405,2.087471,1.5956257,1.7515427 C01 [X(C5H5Cl3O2)] -0.6016746 -1.0973164 -0.0552527 @ -0.000034811 -0.000023781 0.000058501 -0.000265806 -0.000194791 0.000205852 -0.000037654 0.000066933 -0.000058428 0.000200345 0.000135888 0.000140252 0.000027972 -0.000018021 0.000029487 -0.000273007 -0.000052987 0.000160805 0.000660141 0.000258919 -0.000404731 0.000056134 0.000040754 -0.000054034 0.000245195 -0.000012005 0.000010990 -0.000421444 -0.000021512 -0.000126877 -0.000130432 -0.000062045 0.000041764 0.000073782 -0.000019340 0.000033374 -0.000047597 -0.000001427 -0.000011987 0.000000933 -0.000063328 -0.000005898 -0.000053750 -0.000033256 -0.000019069 198.41129999999993 AuxInfo=1/0/N:9,8,6,10,7,3,1,2,4,5/E:(7,8)/CRV:1.3,3.3,4.3,10.1/rA:15ClClClOO1C3CCC3C3HHHHH/rB:;;;;;s1s2s6;s3s6;s6;s4s5s9;s7;s8;s8;s9;s4;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000154862 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C5H5Cl3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.41129999999993 0 1 AuxInfo=1/0/N:9,8,6,10,7,3,1,2,4,5/E:(7,8)/CRV:1.3,3.3,4.3,10.1/rA:15ClClClOO1C3CCC3C3HHHHH/rB:;;;;;s1s2s6;s3s6;s6;s4s5s9;s7;s8;s8;s9;s4;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16604.inp" -scrdir="/scratch/" chk=000154862-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 000154862 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 35 35 16 16 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 (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| 0.000685 0.000191 0.038149 0.011653 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.785850e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 774.9916426999 134 296 134 51 51 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.41129999999993 AuxInfo=1/0/N:9,8,6,10,7,3,1,2,4,5/E:(7,8)/CRV:1.3,3.3,4.3,10.1/rA:15ClClClOO1C3CCC3C3HHHHH/rB:;;;;;s1s2s6;s3s6;s6;s4s5s9;s7;s8;s8;s9;s4;/rC:;;;;;;;;;;;;;;; 0.000000 3.060109 0.000000 4.896187 3.622821 0.000000 5.970204 6.086652 4.993038 0.000000 5.438119 5.696730 3.549668 2.327392 0.000000 2.774237 2.810502 2.805258 3.666546 3.053960 0.000000 1.889516 1.867675 3.745572 4.779204 4.534216 1.503846 0.000000 3.309261 3.296573 1.900698 4.440404 2.973339 1.506819 2.586547 0.000000 3.741028 3.862900 3.545270 2.356238 2.465622 1.370363 2.450267 2.548757 0.000000 4.978469 5.156404 3.786288 1.403693 1.254385 2.530494 3.864538 3.077340 1.481913 0.000000 2.424745 2.415707 4.597673 4.680148 4.962939 2.191705 1.095817 3.538846 2.580025 4.060014 0.000000 2.890017 3.116840 2.431970 5.469748 3.997032 2.172157 2.675358 1.097790 3.428668 4.116912 3.751605 0.000000 3.936389 4.379568 2.415595 4.195050 2.312417 2.170580 3.452034 1.096740 2.768268 2.794214 4.306349 1.825402 0.000000 3.967725 4.082264 4.467748 2.431909 3.358398 2.144267 2.635986 3.536619 1.095548 2.178911 2.286270 4.304790 3.839359 0.000000 6.802515 6.947261 5.430491 0.995490 2.403111 4.457322 5.676746 5.009143 3.227559 1.971088 5.647667 6.064627 4.590406 3.419434 0.000000 C5H5Cl3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.41129999999993 AuxInfo=1/0/N:9,8,6,10,7,3,1,2,4,5/E:(7,8)/CRV:1.3,3.3,4.3,10.1/rA:15ClClClOO1C3CCC3C3HHHHH/rB:;;;;;s1s2s6;s3s6;s6;s4s5s9;s7;s8;s8;s9;s4;/rC:;;;;;;;;;;;;;;; 0.9761288 0.5194197 0.4153088 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= 3403 NPrTT= 16153 LenC2= 3015 LenP2D= 9764. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.94D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 131 131 131 131 132 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1723.29684088477 -1722.58456286426 0.712278020517 -1723.18304824040 -0.598485376142 -1723.46220254695 -0.279154306554 -1723.45594531023 0.006257236726 -1723.43846334026 0.017481969967 -1723.47202756723 -0.033564226973 -1723.47324395285 -0.001216385623 -1723.47326902510 -0.000025072243 -1723.47327843724 -0.000009412143 -1723.47336831128 -0.000089874041 -1723.47336838352 -0.000000072236 -1723.47336824747 0.000000136051 -1723.47336848470 -0.000000237236 -1723.47336851071 -0.000000026011 -1723.47336851134 -0.000000000623 -1723.47336851148 -0.000000000147 -1723.47336851150 -0.000000000014 -1723.47336851149 0.000000000003 -1723.47336851 19 1.718046270975e+03 -5.633420978308e+03 1.416909696122e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214927. IVT= 74272 IEndB= 74272 NGot= 939524096 MDV= 898539290 LenX= 898539290 LenY= 898520893 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= 9045 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 939523808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42145409. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 8.82D-15 2.08D-09 XBig12= 2.45D+02 9.45D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 8.82D-15 2.08D-09 XBig12= 6.68D+01 1.47D+00. 45 vectors produced by pass 2 Test12= 8.82D-15 2.08D-09 XBig12= 2.39D-01 6.69D-02. 45 vectors produced by pass 3 Test12= 8.82D-15 2.08D-09 XBig12= 4.70D-04 2.55D-03. 40 vectors produced by pass 4 Test12= 8.82D-15 2.08D-09 XBig12= 1.75D-07 5.04D-05. 6 vectors produced by pass 5 Test12= 8.82D-15 2.08D-09 XBig12= 1.55D-11 5.54D-07. 3 vectors produced by pass 6 Test12= 8.82D-15 2.08D-09 XBig12= 2.71D-15 5.92D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 229 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 118.031 -8.065 89.900 6.321 2.464 70.994 205.127 -23.930 172.207 18.211 3.718 140.471 (Enter /mnt/data/applications/G09/g09/l716.exe) PT373.900S Fri Sep 1 00:55:38 2017 -100.72562 -100.72393 -100.69454 -18.83269 -18.79046 -10.06498 -10.04486 -9.98743 -9.97273 -9.96470 -9.20417 -9.20254 -9.17292 -7.03030 -7.02891 -7.01623 -7.01596 -7.01459 -7.01399 -6.99943 -6.98492 -6.98439 -1.03831 -0.95895 -0.85004 -0.78966 -0.76367 -0.75260 -0.67934 -0.63693 -0.59155 -0.52288 -0.48783 -0.47245 -0.43762 -0.43207 -0.41595 -0.41259 -0.39887 -0.38785 -0.37731 -0.36054 -0.30287 -0.30039 -0.29707 -0.28841 -0.28466 -0.27376 -0.26142 -0.25613 -0.25111 -0.14159 -0.08011 -0.04912 -0.03146 0.02319 0.02615 0.07430 0.08323 0.11871 0.12347 0.13801 0.16337 0.19333 0.19868 0.21295 0.22334 0.25843 0.27990 0.28631 0.30906 0.31403 0.34023 0.35956 0.37697 0.38544 0.40220 0.40856 0.41967 0.46858 0.47789 0.52998 0.56920 0.57797 0.59376 0.59790 0.61434 0.63845 0.66802 0.68418 0.69297 0.71705 0.72413 0.73843 0.75405 0.76374 0.77652 0.81349 0.85500 0.88918 0.90484 0.93921 0.96167 0.98010 1.00814 1.04040 1.11339 1.15230 1.24710 1.28538 1.55430 1.68371 5.84427 5.86169 5.87428 5.87710 5.88531 5.90057 5.90587 5.91591 5.93701 8.56609 8.66765 8.69283 22.26082 22.44065 22.51698 22.57420 22.66655 41.43067 41.50989 217.43434 217.54083 217.57191 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl Cl O O C C C C C H H H H H 0.025769 0.059403 -0.038095 -0.422085 -0.228922 0.730419 -0.792031 -0.738283 -0.388850 0.184544 0.346419 0.292191 0.318752 0.262276 0.388493 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl Cl Cl O O C C C C C 0.025769 0.059403 -0.038095 -0.033592 -0.228922 0.730419 -0.445612 -0.127340 -0.126574 0.184544 0.00000 4.74660492e-01 -1.10873672e+00 3.38413261e-01 1.18031052e+02 -8.06464091e+00 8.99002900e+01 6.32060590e+00 2.46388898e+00 7.09936451e+01 -2.8139 0.0007 0.0015 0.0023 5.6911 6.8062 37.2711 50.1521 68.6547 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 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 37.2628 50.1441 68.6504 94.8419 137.3124 193.6902 212.0259 229.1355 259.8684 312.4371 359.0173 512.0699 535.1425 587.0213 621.4997 643.7406 692.1847 704.9509 734.5116 851.5382 902.5255 925.2899 943.9561 1054.5891 1131.5371 1183.8367 1204.8122 1243.3750 1267.1074 1288.0085 1377.4025 1444.5725 1636.1191 1645.1164 3083.4680 3141.5523 3151.7865 3172.0258 3524.3927 14.6150 11.3049 15.0108 16.3017 9.2419 11.1709 10.8390 5.1564 3.3440 14.7952 4.9725 5.0737 8.0560 1.9089 2.3038 3.9324 6.0429 4.5282 5.0004 4.2213 1.5600 2.1646 3.5055 2.1023 1.3553 1.0743 1.1941 1.4559 1.1372 2.6745 1.7573 1.1489 8.0202 7.4993 1.0565 1.0902 1.0914 1.1116 1.0643 0.0120 0.0167 0.0417 0.0864 0.1027 0.2469 0.2871 0.1595 0.1331 0.8509 0.3776 0.7839 1.3593 0.3876 0.5243 0.9601 1.7058 1.3258 1.5895 1.8035 0.7487 1.0919 1.8404 1.3776 1.0224 0.8871 1.0213 1.3262 1.0757 2.6141 1.9644 1.4126 12.6492 11.9582 5.9181 6.3395 6.3878 6.5897 7.7887 0.1426 1.1757 1.2403 0.3615 0.7360 2.6222 4.0046 0.7136 7.8515 0.7697 12.6740 79.5844 44.8406 128.7231 10.6932 3.8755 20.6943 71.3142 85.4996 8.4965 12.6214 23.3760 15.4859 399.3148 7.6573 9.1821 4.7663 15.7275 5.2614 57.1265 74.9056 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