Gaussian 09 GINC-KIMIK2064 CBGUSER 000079077 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 134.94819999999999 0 1 AuxInfo=1/0/N:7,5,6,4,2,1,3/rA:15ClClOCCCCHHHHHHHH/rB:;;s1s3;s3;s2s4;s5;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9560.inp" -scrdir="/scratch/" chk=000079077.chk nprocshared=4 mem=3GB #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 000079077 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 35 16 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 4 4 5 5 5 6 6 7 7 7 4 6 4 5 6 8 7 9 10 11 12 13 14 15 1.7876 1.785 1.4279 1.4218 1.5233 1.0958 1.5139 1.0932 1.0957 1.0941 1.0946 1.0937 1.0951 1.0951 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 4 1 1 1 3 3 6 3 3 3 7 7 9 2 2 2 4 4 11 5 5 5 13 13 14 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 5 3 6 8 6 8 8 7 9 10 9 10 10 4 11 12 11 12 12 13 14 15 14 15 15 112.8673 109.011 108.587 108.6011 108.7655 110.3126 111.5147 109.0067 112.2379 109.5975 107.209 109.7223 109.0207 110.4413 107.5866 106.2613 111.7336 111.4583 109.1381 110.9988 110.6026 110.6352 108.777 108.8219 106.8884 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 5 5 5 4 4 4 1 1 1 3 3 3 8 8 8 3 3 3 9 9 9 10 10 10 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 1 6 8 7 9 10 2 11 12 2 11 12 2 11 12 13 14 15 13 14 15 13 14 15 59.2537 177.4907 -59.9088 -179.996 -61.3824 59.9043 -179.999 -60.2829 62.1226 61.4967 -178.7872 -56.3817 -60.3754 59.3408 -178.2538 -179.4339 -58.5942 59.648 58.8492 179.6888 -62.069 -59.4111 61.4285 179.6707 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 73 100 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= 2211 NPrTT= 10322 LenC2= 2081 LenP2D= 6992. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 6.23D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00409 0.00581 0.01343 0.01452 0.03186 0.04752 0.05524 0.05675 0.05762 0.05823 0.06061 0.07822 0.11079 0.11461 0.13576 0.13924 0.15812 0.16007 0.16077 0.16185 0.16338 0.18879 0.21578 0.22448 0.23927 0.24948 0.28965 0.31088 0.31974 0.34165 0.34226 0.34233 0.34278 0.34333 0.34425 0.34725 0.35041 0.37084 0.47716 RFO step: Lambda=-1.01939900D-06. 1 2 3 0.00252682 0.00000455 0.00000000 0.00000639 0.00000465 0.00000465 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 A23 A24 A25 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3.78179 3.57875 2.62424 2.81938 2.86218 2.08634 2.87994 2.09085 2.09573 2.07184 2.07537 2.08782 2.08434 2.08426 2.01520 1.93205 1.81265 1.75095 1.94062 2.00554 2.00146 1.87022 1.87873 1.89281 1.95833 1.95435 1.90649 1.90677 1.84781 1.86006 1.94603 1.94360 1.95445 1.91738 1.93622 1.93029 1.89391 1.89179 1.89323 1.28703 -2.99074 -0.68076 3.05557 -1.11790 0.94277 -2.91706 -0.88074 1.31621 1.28774 -2.95912 -0.76217 -1.02431 1.01202 -3.07422 3.13491 -1.05429 1.04732 1.07639 -3.11281 -1.01120 -1.07485 1.01914 3.12075 0.00005 -0.00023 -0.00016 -0.00044 -0.00002 0.00004 0.00008 0.00014 0.00015 0.00007 0.00003 0.00004 0.00001 0.00002 -0.00007 0.00006 -0.00007 0.00001 -0.00005 -0.00003 0.00008 -0.00005 0.00003 0.00005 0.00004 0.00000 -0.00007 0.00012 0.00002 0.00003 -0.00011 -0.00009 0.00004 -0.00004 -0.00005 -0.00002 0.00004 0.00003 0.00005 0.00007 -0.00001 0.00004 -0.00003 0.00001 -0.00003 0.00000 0.00004 -0.00005 0.00000 0.00003 -0.00006 0.00001 0.00004 -0.00005 0.00000 -0.00001 0.00000 -0.00003 -0.00004 -0.00002 0.00003 0.00002 0.00004 0.00050 -0.00143 0.00006 -0.00179 0.00023 0.00031 0.00037 0.00025 0.00042 0.00063 -0.00003 0.00029 0.00003 0.00012 0.00010 0.00066 -0.00101 0.00002 0.00004 -0.00039 0.00058 0.00047 0.00058 0.00090 -0.00031 -0.00056 -0.00095 0.00131 0.00018 0.00095 -0.00140 -0.00002 -0.00082 -0.00002 0.00003 -0.00032 0.00016 0.00018 -0.00002 0.00061 -0.00021 0.00039 -0.00059 -0.00037 -0.00070 -0.00281 -0.00261 -0.00477 -0.00301 -0.00281 -0.00497 -0.00310 -0.00290 -0.00506 -0.00057 -0.00037 -0.00058 -0.00140 -0.00119 -0.00141 0.00051 0.00071 0.00050 0.00062 -0.00045 -0.00056 -0.00036 -0.00021 -0.00020 0.00002 0.00020 0.00010 -0.00036 0.00010 -0.00023 0.00000 -0.00003 0.00012 -0.00044 -0.00001 -0.00027 0.00033 0.00002 0.00025 -0.00014 0.00020 0.00000 0.00017 0.00013 -0.00035 0.00001 0.00059 0.00007 0.00012 -0.00073 0.00001 -0.00036 -0.00025 0.00020 0.00008 -0.00003 0.00038 0.00174 0.00166 0.00236 -0.00164 -0.00140 -0.00171 -0.00048 0.00031 -0.00014 -0.00012 0.00068 0.00022 -0.00071 0.00008 -0.00037 -0.00012 -0.00041 0.00003 -0.00037 -0.00066 -0.00023 -0.00014 -0.00043 0.00001 0.00113 -0.00189 -0.00050 -0.00215 0.00002 0.00010 0.00040 0.00045 0.00052 0.00027 0.00007 0.00006 0.00003 0.00009 0.00023 0.00021 -0.00102 -0.00025 0.00038 -0.00034 0.00085 0.00034 0.00078 0.00089 -0.00014 -0.00042 -0.00131 0.00132 0.00076 0.00102 -0.00128 -0.00075 -0.00080 -0.00038 -0.00022 -0.00012 0.00024 0.00014 0.00036 0.00236 0.00145 0.00274 -0.00223 -0.00178 -0.00242 -0.00329 -0.00230 -0.00491 -0.00313 -0.00213 -0.00475 -0.00381 -0.00281 -0.00543 -0.00069 -0.00078 -0.00056 -0.00177 -0.00186 -0.00164 0.00037 0.00028 0.00051 3.78292 3.57686 2.62374 2.81723 2.86220 2.08644 2.88034 2.09130 2.09625 2.07212 2.07544 2.08788 2.08437 2.08435 2.01543 1.93226 1.81162 1.75070 1.94100 2.00520 2.00231 1.87055 1.87951 1.89370 1.95819 1.95393 1.90518 1.90809 1.84857 1.86108 1.94476 1.94284 1.95365 1.91700 1.93599 1.93017 1.89415 1.89193 1.89359 1.28938 -2.98929 -0.67802 3.05335 -1.11968 0.94036 -2.92035 -0.88303 1.31129 1.28461 -2.96125 -0.76693 -1.02812 1.00920 -3.07966 3.13422 -1.05507 1.04676 1.07462 -3.11466 -1.01283 -1.07448 1.01942 3.12125 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000438 0.000084 0.008994 0.002526 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.584821e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 3 4 4 5 5 5 6 6 7 7 7 4 6 4 5 6 8 7 9 10 11 12 13 14 15 2.0012 1.8938 1.3887 1.492 1.5146 1.104 1.524 1.1064 1.109 1.0964 1.0982 1.1048 1.103 1.1029 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 1 1 1 3 3 6 3 3 3 7 7 9 2 2 2 4 4 11 5 5 5 13 13 14 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 5 3 6 8 6 8 8 7 9 10 9 10 10 4 11 12 11 12 12 13 14 15 14 15 15 115.4625 110.6983 103.8569 100.3219 111.1894 114.9091 114.6752 107.1555 107.6433 108.4498 112.2038 111.9761 109.2336 109.2499 105.8715 106.5737 111.4996 111.3599 111.9818 109.8578 110.937 110.5973 108.5132 108.3915 108.4741 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 5 5 5 4 4 4 1 1 1 3 3 3 8 8 8 3 3 3 9 9 9 10 10 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 1 6 8 7 9 10 2 11 12 2 11 12 2 11 12 13 14 15 13 14 15 13 14 73.7413 -171.3571 -39.0046 175.0715 -64.0511 54.0169 -167.1353 -50.4624 75.4131 73.7822 -169.5449 -43.6694 -58.6885 57.9844 -176.1401 179.617 -60.4065 60.007 61.6728 -178.3507 -57.9372 -61.5843 58.3922 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.94819999999999 AuxInfo=1/0/N:7,5,6,4,2,1,3/rA:15ClClOCCCCHHHHHHHH/rB:;;s1s3;s3;s2s4;s5;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;; 0.000000 4.326145 0.000000 2.626280 3.042819 0.000000 1.787581 2.721379 1.427914 0.000000 2.979317 4.352858 1.421800 2.374516 0.000000 2.692913 1.784991 2.399760 1.523300 3.697995 0.000000 4.338044 5.126285 2.390676 3.694008 1.513875 4.782168 0.000000 2.376117 2.940476 2.079934 1.095819 2.644967 2.178447 4.032071 0.000000 2.556206 5.064520 2.095973 2.682113 1.093210 4.059516 2.113341 3.053941 0.000000 3.382344 4.514093 2.065686 2.632435 1.095679 4.038245 2.147519 2.426658 1.782238 0.000000 2.904738 2.358675 3.363008 2.179844 4.536439 1.094080 5.749945 2.538871 4.772868 4.752321 0.000000 2.917556 2.340661 2.649486 2.176850 3.982265 1.094640 4.870465 3.092241 4.235670 4.569863 1.783401 0.000000 4.946986 6.136963 3.347585 4.522142 2.162109 5.743247 1.093721 4.729793 2.449382 2.492534 6.655318 5.875369 0.000000 5.001426 4.846955 2.646156 3.990987 2.158215 4.898241 1.095127 4.221993 3.036850 2.500317 5.909884 5.050143 1.779499 0.000000 4.464031 5.332341 2.654828 3.997294 2.158581 4.885635 1.095071 4.581329 2.465956 3.062490 5.892727 4.725240 1.779952 1.759336 0.000000 1.9115062 1.1522671 0.7478335 -9.94640 -9.88628 -9.18648 -9.17570 -7.01141 -7.00156 -6.99871 -6.99819 -6.98757 -6.98697 -0.98851 -0.81662 -0.78666 -0.70352 -0.65062 -0.57631 -0.55228 -0.48652 -0.44908 -0.43519 -0.42126 -0.39946 -0.36936 -0.35177 -0.34723 -0.32293 -0.29889 -0.27939 -0.26993 -0.26063 -0.25599 -0.23454 -0.02112 0.02451 0.06987 0.08725 0.09371 0.11628 0.12480 0.14761 0.15744 0.17585 0.18074 0.18727 0.19010 0.20132 0.24414 0.26942 0.27793 0.28136 0.28571 0.30473 0.33244 0.33809 0.37843 0.39336 0.44863 0.46533 0.56418 0.59497 0.64461 0.69519 0.70212 0.71370 0.73787 0.78744 0.84066 0.86070 0.86946 0.91579 0.94490 0.96842 1.01608 1.02704 1.07831 1.08789 1.09665 1.12053 1.18420 1.21645 1.27039 1.71597 5.88826 5.89678 5.89820 5.90523 5.91563 5.92072 8.59978 8.75757 22.43612 22.51617 22.56391 22.63257 41.51435 217.47103 217.65267 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.70521 -100.69533 -18.78922 -10.01766 -9.96256 -9.94640 -9.88628 -9.18648 -9.17570 -7.01141 -7.00156 -6.99871 -6.99819 -6.98757 -6.98697 -0.98851 -0.81662 -0.78666 -0.70352 -0.65062 -0.57631 -0.55228 -0.48652 -0.44908 -0.43519 -0.42126 -0.39946 -0.36936 -0.35177 -0.34723 -0.32293 -0.29889 -0.27939 -0.26993 -0.26063 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-0.05932 -0.02369 -0.05507 -0.08848 -0.03373 -0.13087 -0.00372 -0.01190 -0.00503 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74382 1.22404 0.97391 1.01181 1.08314 0.91805 1.80145 1.78591 1.80143 0.22746 0.22844 0.22737 0.90621 0.71134 0.90759 0.94632 0.57216 0.92250 0.74382 1.22406 0.97371 1.01220 1.08400 0.91893 1.80222 1.78416 1.80208 0.22738 0.22869 0.22756 0.91658 0.68894 0.91307 0.94640 0.55296 0.94431 1.13234 0.85938 0.94510 0.89526 0.96936 1.19528 1.27404 0.12430 0.38042 0.41745 1.17452 0.81398 0.74966 0.65319 0.83789 0.73106 0.96358 0.02658 0.07040 0.22364 1.17431 0.81425 0.74732 0.56795 0.74517 0.95568 0.92720 -0.00779 0.14203 0.14731 1.17433 0.81407 0.73092 0.77108 0.91231 0.77269 0.96710 0.15574 0.08444 0.23676 1.17419 0.81433 0.72759 0.67206 0.89981 0.91067 0.92599 0.16617 0.18616 0.21056 0.51382 0.20482 0.51839 0.25934 0.52198 0.28334 0.50983 0.21369 0.50756 0.19870 0.51217 0.27788 0.51252 0.25621 0.51210 0.25580 0.9651 0.9931 0.8804 1.6410 -52.4692 -62.3380 -55.0382 -3.4522 1.2769 -0.0107 4.1459 -5.7229 1.5770 -3.4522 1.2769 -0.0107 51.2755 -17.3007 -0.9694 19.0358 5.4681 -1.5481 12.5700 -3.4019 -0.2932 -0.5512 -1091.7747 -673.6569 -96.6109 -71.8063 10.0992 -41.0041 -2.1165 4.7630 6.8083 -305.0932 -200.4844 -133.6035 2.2969 -1.4706 -17.0938 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.94819999999999 AuxInfo=1/0/N:7,5,6,4,2,1,3/rA:15ClClOCCCCHHHHHHHH/rB:;;s1s3;s3;s2s4;s5;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;; 0.000000 4.538780 0.000000 2.810327 3.248758 0.000000 2.001237 2.787793 1.388688 0.000000 3.376489 4.478164 1.491953 2.436359 0.000000 2.784035 1.893792 2.396449 1.514602 3.770148 0.000000 4.695095 5.242742 2.426900 3.711411 1.523998 4.799699 0.000000 2.452680 3.016308 2.106858 1.104044 2.635602 2.215654 4.045297 0.000000 2.924135 5.204727 2.109681 2.721061 1.106430 4.145579 2.195722 2.928574 0.000000 3.797374 4.439421 2.122052 2.661229 1.109014 4.022442 2.194868 2.394641 1.806247 0.000000 2.834040 2.433955 3.341155 2.170997 4.596478 1.096372 5.764306 2.571699 4.817366 4.750628 0.000000 3.090488 2.445221 2.578079 2.170678 4.050883 1.098236 4.839643 3.121415 4.390661 4.550382 1.819218 0.000000 5.372100 6.213641 3.398141 4.569624 2.164975 5.782355 1.104829 4.737531 2.547427 2.544878 6.695523 5.889688 0.000000 5.320595 4.883091 2.684060 3.971158 2.177265 4.840789 1.102983 4.269117 3.111010 2.540077 5.869530 4.888916 1.791952 0.000000 4.741373 5.585012 2.675629 4.011329 2.172951 4.944963 1.102943 4.585807 2.534156 3.108340 5.924806 4.745797 1.790548 1.789981 0.000000 1.6166165 1.1087421 0.6869037 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= 100 100 100 100 100 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= 2211 NPrTT= 10322 LenC2= 2065 LenP2D= 6890. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 6.75D-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= 100 100 100 100 100 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1151.95298209685 -1151.96557595366 -0.012593856804 -1152.05117324226 -0.085597288598 -1152.06243498029 -0.011261738038 -1152.07617334489 -0.013738364594 -1152.07627481362 -0.000101468732 -1152.07630351723 -0.000028703613 -1152.07630397543 -0.000000458197 -1152.07634140171 -0.000037426283 -1152.07634152604 -0.000000124332 -1152.07634148511 0.000000040935 -1152.07634154646 -0.000000061346 -1152.07634154707 -0.000000000618 -1152.07634154710 -0.000000000029 -1152.07634154710 -0.000000000001 -1152.07634155 15 1.148935563881e+03 -3.632181278920e+03 8.794011383158e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14774519. IVT= 51016 IEndB= 51016 NGot= 402653184 MDV= 388802538 LenX= 388802538 LenY= 388791693 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. 3.79701705e-01 3.90713013e-01 3.46389713e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 17 8 6 6 6 6 1 1 1 1 1 1 1 1 -0.000667153 0.050871181 -0.008411528 -0.010187379 -0.034729918 0.010969430 -0.023287248 -0.006166701 -0.013803877 -0.005454839 -0.040673323 -0.000789949 0.031063190 -0.003979240 0.007842985 0.004363144 0.021577739 -0.009618468 -0.002849989 -0.009563457 -0.003647997 -0.000385918 0.003929461 0.007937281 -0.002939710 0.010548270 -0.000373236 0.000205378 0.001970035 0.011439241 -0.000456289 0.004388782 0.002781075 0.004030709 0.003901340 -0.003265417 0.005591514 0.002150121 0.002601587 0.000104342 -0.006050954 0.002262313 0.000870246 0.001826662 -0.005923439 0.050871181 0.013986950 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1152.09501404283 -1152.09503962069 -0.000025577855 -1152.09503755682 0.000002063871 -1152.09504066616 -0.000003109341 -1152.09504071384 -0.000000047676 -1152.09504073115 -0.000000017310 -1152.09504073138 -0.000000000234 -1152.09504073145 -0.000000000070 -1152.09504073145 0.000000000000 -1152.09504073 9 1.148369307520e+03 -3.596273429815e+03 8.618870368388e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14774519. IVT= 51016 IEndB= 51016 NGot= 402653184 MDV= 388802538 LenX= 388802538 LenY= 388791693 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.696132 -100.679932 -18.812251 -10.027504 -9.972140 -9.968588 -9.902557 -9.174648 -9.158469 -7.000675 -6.986878 -6.986297 -6.983044 -6.971586 -6.971033 -0.994093 -0.788175 -0.742802 -0.709622 -0.657150 -0.583514 -0.559196 -0.489017 -0.445860 -0.433629 -0.407571 -0.401473 -0.360471 -0.355166 -0.352946 -0.326408 -0.306613 -0.266769 -0.263472 -0.256229 -0.254270 -0.251560 -0.072889 -0.011596 0.040048 0.076786 0.082668 0.111301 0.113221 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1.691505 1.245723 1.243301 1.403107 1.338945 1.505445 1.368945 1.896354 2.095765 2.559731 1.923349 2.650386 1.997648 3.045813 3.203259 2.976307 3.256284 3.236902 3.053687 3.194738 2.819017 2.858273 2.981466 2.928190 3.005232 3.115358 2.944449 3.217093 3.185751 2.589902 2.581052 2.742954 2.776347 2.694672 2.745777 2.761333 5.164621 16.520262 16.526525 16.530279 16.552378 16.521878 16.570432 34.716613 34.784954 57.400583 57.408293 57.382235 57.382027 105.848466 561.600672 561.781904 1.148369307520D+03 PT287.700S 2017-06-12T11:18:10.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl O C C C C H H H H H H H H 0.007064 0.008922 -0.192937 -0.244504 -0.213425 -0.619439 -0.687544 0.281363 0.222274 0.194678 0.276480 0.293744 0.209949 0.231268 0.232107 0.00000 -9.96859 -9.90256 -9.17465 -9.15847 -7.00068 -6.98688 -6.98630 -6.98304 -6.97159 -6.97103 -0.99409 -0.78818 -0.74280 -0.70962 -0.65715 -0.58351 -0.55920 -0.48902 -0.44586 -0.43363 -0.40757 -0.40147 -0.36047 -0.35517 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-0.04990 0.03062 -0.02264 0.01723 -0.00895 0.05165 -0.03584 -0.03420 0.21848 -0.18995 -0.65063 -0.53338 -0.31689 -0.15981 1.15241 -0.77517 0.12855 -1.13265 1.25802 -0.43218 -0.24841 -0.01386 -0.22489 -0.21098 -0.32823 0.26097 -0.03943 0.04640 0.12861 -0.35003 -0.69770 -0.41105 -0.36466 -0.11227 -0.02556 0.00978 -0.15317 -0.32709 0.15366 0.14569 0.05251 -0.99622 0.11320 -0.79283 -0.66200 -0.42054 0.23579 0.94590 1.91415 -0.60097 0.60295 0.42486 0.35952 -0.15035 0.22533 0.08464 0.00969 -0.00614 0.01250 -0.01713 -0.02674 -0.00128 -0.03362 0.00077 -0.05367 -0.07939 -0.04081 -0.13035 -0.00246 -0.00664 -0.00002 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74384 1.22402 0.97411 1.01263 1.07807 0.93278 1.80127 1.78471 1.80112 0.22824 0.22970 0.22822 0.89490 0.68167 0.89410 0.99796 0.64996 0.97291 0.74384 1.22403 0.97405 1.01236 1.08379 0.92793 1.80154 1.78543 1.80021 0.22785 0.22915 0.22799 0.90293 0.69773 0.88597 0.96318 0.63826 0.92827 1.13239 0.85934 0.95080 0.89445 0.97904 1.20980 1.22962 0.14344 0.38787 0.39820 1.17467 0.81398 0.75906 0.63062 0.82663 0.68922 0.94381 -0.00378 0.12053 0.19441 1.17446 0.81420 0.75144 0.60378 0.71585 0.96032 0.89586 0.01804 0.14427 0.13341 1.17446 0.81404 0.73595 0.78007 0.90423 0.74454 0.94531 0.14352 0.11020 0.22051 1.17421 0.81437 0.72686 0.68318 0.89654 0.90626 0.92049 0.16541 0.18283 0.20139 0.50910 0.21986 0.51155 0.25251 0.51458 0.27927 0.50605 0.21024 0.50450 0.20221 0.50682 0.28102 0.50814 0.25694 0.50789 0.25450 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl O C C C C H H H H H H H H -0.130197 -0.054490 -0.184959 -0.149171 -0.211635 -0.572836 -0.671528 0.271042 0.235943 0.206155 0.283711 0.293289 0.212153 0.234920 0.237602 0.00000 7.67292489e-01 -1.09065204e-01 4.01630822e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9503 -0.2772 1.0208 2.2187 -51.8648 -65.1498 -55.1176 -3.4891 2.2585 0.8457 5.5126 -7.7724 2.2598 -3.4891 2.2585 0.8457 66.6305 -33.0289 -4.8597 25.1018 2.1237 -4.0922 16.4519 -6.7738 -0.6948 -1.0473 -1129.9039 -795.1573 -108.7652 -64.2189 32.8656 -26.5349 20.5206 24.8275 28.5710 -330.9938 -208.7903 -152.9998 10.3826 4.8675 -11.2706 0 -1152.0950407 5.555E-9 1.511E-4 4.0985076,-5.7785774,1.6800698,-2.594031,1.6791512,0.6287638 C01 [X(C4H8Cl2O1)] 0.7672925 -0.1090652 0.4016308 @ -0.000028804 0.000048201 -0.000017862 0.000026162 0.000217193 -0.000109183 0.000275434 0.000141007 0.000148831 0.000079178 -0.000056279 -0.000044080 -0.000557067 -0.000204282 -0.000333560 -0.000027029 -0.000476049 0.000119336 0.000049050 -0.000144211 -0.000087950 0.000061567 0.000019385 0.000042982 0.000053299 0.000131909 0.000086212 0.000043392 0.000036550 0.000165587 0.000003665 0.000113879 0.000020147 0.000041174 0.000106971 -0.000038768 0.000020670 0.000025561 0.000032803 -0.000035695 -0.000002279 0.000032939 -0.000004997 0.000042442 -0.000017432 134.94819999999999 AuxInfo=1/0/N:7,5,6,4,2,1,3/rA:15ClClOCCCCHHHHHHHH/rB:;;s1s3;s3;s2s4;s5;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000079077 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C4H8Cl2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 134.94819999999999 0 1 AuxInfo=1/0/N:7,5,6,4,2,1,3/rA:15ClClOCCCCHHHHHHHH/rB:;;s1s3;s3;s2s4;s5;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31201.inp" -scrdir="/scratch/" chk=000079077-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 000079077 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 35 16 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000581 0.000156 0.038598 0.013851 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.284977e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 433.9220804646 102 224 102 37 37 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 0 134.94819999999999 AuxInfo=1/0/N:7,5,6,4,2,1,3/rA:15ClClOCCCCHHHHHHHH/rB:;;s1s3;s3;s2s4;s5;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;; 0.000000 4.538779 0.000000 2.810326 3.248758 0.000000 2.001237 2.787793 1.388689 0.000000 3.376488 4.478163 1.491952 2.436359 0.000000 2.784035 1.893791 2.396449 1.514602 3.770148 0.000000 4.695094 5.242742 2.426900 3.711412 1.523999 4.799699 0.000000 2.452680 3.016307 2.106858 1.104044 2.635602 2.215653 4.045297 0.000000 2.924134 5.204727 2.109681 2.721061 1.106431 4.145579 2.195722 2.928574 0.000000 3.797374 4.439421 2.122053 2.661230 1.109014 4.022442 2.194869 2.394642 1.806248 0.000000 2.834041 2.433955 3.341155 2.170997 4.596478 1.096373 5.764306 2.571699 4.817366 4.750629 0.000000 3.090489 2.445221 2.578080 2.170678 4.050883 1.098237 4.839643 3.121415 4.390661 4.550382 1.819218 0.000000 5.372099 6.213641 3.398142 4.569625 2.164976 5.782355 1.104829 4.737531 2.547427 2.544878 6.695524 5.889688 0.000000 5.320594 4.883091 2.684060 3.971159 2.177265 4.840789 1.102983 4.269117 3.111010 2.540077 5.869530 4.888917 1.791952 0.000000 4.741373 5.585011 2.675629 4.011330 2.172951 4.944963 1.102943 4.585807 2.534157 3.108341 5.924806 4.745797 1.790548 1.789980 0.000000 C4H8Cl2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.94819999999999 AuxInfo=1/0/N:7,5,6,4,2,1,3/rA:15ClClOCCCCHHHHHHHH/rB:;;s1s3;s3;s2s4;s5;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;; 1.6166171 1.1087422 0.6869039 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= 2211 NPrTT= 10322 LenC2= 2065 LenP2D= 6890. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 6.75D-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= 100 100 100 100 100 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1151.98887754516 -1151.98490705836 0.003970486800 -1152.05039655661 -0.065489498252 -1151.90752901769 0.142867538922 -1152.08456750817 -0.177038490482 -1152.09462770380 -0.010060195629 -1152.09497708405 -0.000349380243 -1152.09499611656 -0.000019032517 -1152.09499812279 -0.000002006225 -1152.09505861380 -0.000060491014 -1152.09505872937 -0.000000115563 -1152.09505866744 0.000000061922 -1152.09505878264 -0.000000115198 -1152.09505878622 -0.000000003577 -1152.09505878631 -0.000000000089 -1152.09505878632 -0.000000000007 -1152.09505878631 0.000000000002 -1152.09505879 17 1.148369444702e+03 -3.596273892646e+03 8.618873086929e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=14774687. IVT= 51184 IEndB= 51184 NGot= 939524096 MDV= 925673282 LenX= 925673282 LenY= 925662437 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= 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= 939523840 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=14754926. 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 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 5.01D-15 2.08D-09 XBig12= 1.24D+02 5.34D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 5.01D-15 2.08D-09 XBig12= 2.30D+01 9.75D-01. 45 vectors produced by pass 2 Test12= 5.01D-15 2.08D-09 XBig12= 6.37D-02 4.07D-02. 45 vectors produced by pass 3 Test12= 5.01D-15 2.08D-09 XBig12= 5.07D-05 1.09D-03. 24 vectors produced by pass 4 Test12= 5.01D-15 2.08D-09 XBig12= 2.97D-09 6.82D-06. 3 vectors produced by pass 5 Test12= 5.01D-15 2.08D-09 XBig12= 8.88D-14 7.03D-08. InvSVY: IOpt=1 It= 1 EMax= 3.87D-15 Solved reduced A of dimension 207 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 67.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 72.745 7.161 84.490 -0.943 -3.747 46.084 101.404 27.646 158.911 -4.263 -8.925 71.676 (Enter /mnt/data/applications/G09/g09/l716.exe) PT235S 2017-06-12T11:19:39.000+02:00 -100.69613 -100.67991 -18.81225 -10.02750 -9.97214 -9.96859 -9.90256 -9.17465 -9.15845 -7.00068 -6.98688 -6.98630 -6.98302 -6.97157 -6.97101 -0.99409 -0.78818 -0.74280 -0.70962 -0.65715 -0.58351 -0.55919 -0.48902 -0.44586 -0.43363 -0.40757 -0.40147 -0.36047 -0.35517 -0.35294 -0.32641 -0.30661 -0.26677 -0.26347 -0.25622 -0.25427 -0.25156 -0.07288 -0.01159 0.04005 0.07679 0.08267 0.11130 0.11322 0.13900 0.14971 0.16360 0.16838 0.17701 0.18118 0.20785 0.24183 0.26017 0.27181 0.27344 0.27855 0.29959 0.31220 0.34170 0.37068 0.38226 0.43628 0.45460 0.55875 0.60061 0.66067 0.69205 0.70566 0.71688 0.73426 0.76438 0.82107 0.84390 0.85022 0.90442 0.95442 0.96999 0.98453 0.99303 1.06386 1.06968 1.08028 1.10730 1.16602 1.21414 1.23651 1.67699 5.89313 5.89779 5.90769 5.91135 5.92426 5.93804 8.57237 8.71776 22.40938 22.49581 22.55560 22.61005 41.48267 217.43325 217.59852 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl O C C C C H H H H H H H H -0.130223 -0.054502 -0.184948 -0.149136 -0.211708 -0.572806 -0.671485 0.271035 0.235942 0.206164 0.283714 0.293282 0.212155 0.234917 0.237599 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 Cl Cl O C C C C -0.130223 -0.054502 -0.184948 0.121899 0.230398 0.004191 0.013185 0.00000 6.86376526e-01 -3.38163539e-01 4.20065468e-01 7.27452774e+01 7.16096131e+00 8.44896125e+01 -9.42563113e-01 -3.74692598e+00 4.60838680e+01 -0.0015 0.0009 0.0018 3.8505 8.3985 13.5396 48.2127 86.1215 103.0432 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 48.0102 86.1137 103.0397 165.7977 182.6887 233.8804 257.5448 308.6449 437.0469 463.9661 598.1097 665.1444 785.0335 812.5513 918.4792 1013.5957 1042.6891 1114.2249 1120.1086 1135.1375 1172.2968 1221.0471 1254.7678 1264.2868 1333.7041 1392.9095 1407.6250 1434.0119 1461.9979 1475.5196 1486.9339 2975.6738 3001.4473 3046.0390 3055.4706 3093.1635 3099.2295 3111.2735 3187.4401 2.6558 3.1610 3.6847 6.8239 2.2973 1.4657 5.4020 5.3365 3.2451 3.2309 7.9736 6.1387 2.2545 1.1142 1.9824 2.1132 2.7253 1.9415 1.3875 1.4445 1.9469 1.5126 1.1514 1.1578 1.2478 1.3137 1.3983 1.1167 1.0394 1.0683 1.0659 1.0580 1.0365 1.1052 1.0889 1.0570 1.0988 1.1019 1.1118 0.0036 0.0138 0.0230 0.1105 0.0452 0.0472 0.2111 0.2995 0.3652 0.4098 1.6806 1.6001 0.8186 0.4334 0.9853 1.2791 1.7457 1.4202 1.0257 1.0967 1.5764 1.3287 1.0681 1.0904 1.3077 1.5017 1.6324 1.3529 1.3090 1.3703 1.3885 5.5197 5.5015 6.0416 5.9898 5.9586 6.2185 6.2842 6.6551 0.0157 2.7104 4.9459 11.3230 4.4716 0.1320 9.1695 10.1425 5.4292 5.0875 166.7820 18.7020 4.9727 4.9325 11.8924 31.1357 137.3429 5.3954 91.6822 21.4142 35.8848 49.2098 3.8464 4.2931 34.3769 26.1365 7.2261 16.7153 12.7635 3.6623 11.3869 36.9898 16.2444 18.3203 18.3873 3.5897 25.8748 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