Gaussian 09 GINC-KIMIK2063 CBGUSER 000287427 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 195.00169999999991 0 1 AuxInfo=1/0/N:12,8,11,6,10,9,5,7,4,1,2,3/E:(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,12.1/rA:22ClClO1CC3C3CCC3C3C3CHHHHHHHHHH/rB:;;;s3s4;s4;s1s2s4;s4;;s5s9;s6s9;s9;s6;s7;s8;s8;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29612.inp" -scrdir="/scratch/" chk=000287427.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000287427 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 1 1 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 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 R19 R20 R21 R22 1 2 3 4 4 4 4 5 6 6 7 8 8 8 9 9 9 10 11 12 12 12 7 7 5 5 6 7 8 10 11 13 14 15 16 17 10 11 12 18 19 20 21 22 1.7766 1.775 1.2125 1.5623 1.5079 1.5375 1.5355 1.4639 1.3406 1.0929 1.1217 1.0994 1.0982 1.0977 1.3506 1.4688 1.49 1.0908 1.0907 1.1005 1.1016 1.0996 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 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 A35 A36 A37 A38 A39 5 5 5 6 6 7 3 3 4 4 4 11 1 1 1 2 2 4 4 4 4 15 15 16 10 10 11 5 5 9 6 6 9 9 9 9 20 20 21 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 6 7 8 7 8 8 4 10 10 11 13 13 2 4 14 4 14 14 15 16 17 16 17 17 11 12 12 9 18 18 9 19 19 20 21 22 21 22 22 113.3548 107.0079 106.0609 110.4072 109.0975 110.8325 118.8776 123.7905 117.3112 122.9473 115.034 122.0107 106.6715 109.2561 108.7498 111.2875 108.7729 111.935 111.2914 111.1876 112.1853 107.405 107.4821 107.0402 120.4803 122.5623 116.9535 122.6128 114.7459 122.6125 121.5075 121.4269 117.058 111.5706 111.1443 112.9606 107.0322 106.9943 106.8056 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 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 D50 D51 D52 6 6 7 7 8 8 5 5 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 3 3 4 4 4 4 13 13 11 11 12 12 10 10 12 12 10 10 10 11 11 11 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 12 12 12 12 12 12 3 10 3 10 3 10 11 13 11 13 11 13 1 2 14 1 2 14 1 2 14 15 16 17 15 16 17 15 16 17 9 18 9 18 9 19 9 19 5 18 5 18 6 19 6 19 20 21 22 20 21 22 -166.1174 15.476 -44.1619 137.4315 74.2021 -104.2046 -11.8272 169.1827 -131.8663 49.1435 106.1035 -72.8866 -73.4747 168.9929 47.0385 50.3129 -67.2195 170.8261 171.315 53.7826 -68.1718 -62.2714 57.423 177.2568 175.3012 -65.0044 54.8295 53.5282 173.2226 -66.9436 171.0131 -7.0782 -10.6657 171.243 2.2666 -178.7697 -178.8124 0.1512 0.4941 178.4362 -178.7658 -0.8237 4.2346 -174.7724 -176.4652 4.5278 -124.4171 116.2028 -3.8318 56.2985 -63.0816 176.8837 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 123 132 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 22 22 22 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= 5050 NPrTT= 24590 LenC2= 4703 LenP2D= 15775. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 7.45D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00153 0.00295 0.00536 0.00654 0.01342 0.01463 0.01669 0.01878 0.02095 0.02210 0.03447 0.04994 0.05495 0.05603 0.05766 0.06022 0.07066 0.07407 0.08221 0.08738 0.13163 0.14423 0.15830 0.15988 0.15997 0.15998 0.16001 0.16016 0.16058 0.16105 0.16402 0.17321 0.21670 0.22864 0.23742 0.23842 0.24713 0.25179 0.25442 0.27714 0.28271 0.28630 0.30747 0.31481 0.31755 0.33379 0.33504 0.33640 0.33758 0.33820 0.33918 0.34070 0.34526 0.34736 0.34783 0.34983 0.36427 0.52656 0.55455 0.85411 RFO step: Lambda=-4.02083791D-08. 1 2 3 0.00137336 0.00000178 0.00000000 0.00000168 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 A35 A36 A37 A38 A39 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 D50 D51 D52 3.54404 3.54753 2.40466 2.96101 2.85898 2.91568 2.96849 2.75896 2.57808 2.07332 2.07449 2.08736 2.08570 2.08262 2.61232 2.77905 2.85679 2.07084 2.07277 2.09233 2.09258 2.08220 1.99561 1.86231 1.83050 1.96300 1.89333 1.91373 2.07466 2.14621 2.06118 2.13439 2.03248 2.11564 1.89807 1.93242 1.84977 1.96643 1.86197 1.94992 1.90972 1.91048 1.93311 1.89475 1.91362 1.90172 2.09870 2.12804 2.05629 2.13742 2.02764 2.11768 2.12716 2.09701 2.05883 1.93307 1.92945 1.95670 1.86010 1.89139 1.88985 -3.02749 0.16359 -0.84564 2.34544 1.18406 -1.90804 -0.15244 3.02797 -2.28004 0.90037 1.88327 -1.21950 -1.19912 2.95414 0.85827 1.00247 -1.12746 3.05986 3.11067 0.98075 -1.11513 -1.01769 1.05667 -3.12926 3.12611 -1.08271 1.01454 0.97624 3.05061 -1.13533 3.09552 -0.01450 -0.09773 3.07544 0.06712 -3.09547 -3.11511 0.00548 0.00393 3.11234 -3.11817 -0.00976 0.01545 -3.10558 3.13834 0.01731 -2.13998 2.08551 -0.02499 1.02066 -1.03704 3.13565 -0.00001 -0.00003 0.00005 -0.00004 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00004 0.00001 0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00004 0.00016 0.00012 -0.00005 -0.00004 0.00023 -0.00020 0.00004 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00006 0.00000 0.00000 0.00003 -0.00004 -0.00003 -0.00002 -0.00007 -0.00008 0.00000 0.00017 0.00000 0.00007 -0.00005 -0.00003 0.00001 0.00000 -0.00001 0.00004 -0.00006 -0.00004 -0.00007 0.00007 0.00006 0.00014 0.00006 0.00003 -0.00007 -0.00013 -0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00016 0.00007 -0.00005 -0.00001 -0.00001 0.00017 0.00041 0.00052 0.00034 0.00045 0.00027 0.00038 -0.00032 -0.00045 -0.00022 -0.00034 -0.00032 -0.00045 -0.00049 -0.00044 -0.00053 -0.00056 -0.00051 -0.00060 -0.00035 -0.00031 -0.00040 -0.00032 -0.00029 -0.00026 -0.00034 -0.00031 -0.00029 -0.00044 -0.00041 -0.00039 -0.00030 -0.00016 -0.00041 -0.00026 -0.00002 -0.00012 0.00011 0.00000 0.00006 -0.00009 -0.00022 -0.00037 0.00017 0.00028 0.00044 0.00055 0.00262 0.00269 0.00246 0.00235 0.00242 0.00219 -0.00006 -0.00015 -0.00003 -0.00007 -0.00005 -0.00022 0.00005 -0.00004 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00021 -0.00002 -0.00012 -0.00004 -0.00003 0.00004 -0.00004 0.00000 -0.00006 0.00004 0.00001 -0.00001 0.00001 0.00010 -0.00012 -0.00002 0.00006 -0.00004 0.00008 0.00005 -0.00001 -0.00004 -0.00005 0.00001 -0.00002 0.00002 -0.00004 0.00000 0.00004 0.00001 -0.00002 0.00001 -0.00007 0.00007 0.00000 0.00002 -0.00005 0.00003 0.00054 0.00061 0.00055 0.00063 0.00060 0.00067 -0.00053 -0.00036 -0.00072 -0.00055 -0.00058 -0.00041 0.00009 0.00018 0.00026 0.00017 0.00026 0.00034 0.00002 0.00011 0.00019 0.00003 0.00004 0.00007 0.00006 0.00007 0.00010 0.00025 0.00026 0.00029 -0.00022 -0.00012 -0.00030 -0.00020 0.00011 0.00016 -0.00006 -0.00001 -0.00014 -0.00025 0.00000 -0.00011 0.00025 0.00021 0.00012 0.00007 0.00121 0.00117 0.00109 0.00135 0.00131 0.00123 -0.00002 0.00001 0.00009 -0.00012 -0.00009 0.00001 -0.00015 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00003 -0.00001 0.00004 -0.00001 -0.00001 0.00003 -0.00006 -0.00003 -0.00001 0.00014 -0.00010 -0.00012 0.00013 -0.00004 0.00011 -0.00009 -0.00003 -0.00005 0.00004 0.00001 0.00003 -0.00005 0.00006 -0.00019 0.00005 0.00012 0.00009 0.00014 0.00009 -0.00008 -0.00017 -0.00007 -0.00001 -0.00001 0.00002 -0.00005 0.00001 0.00003 -0.00001 -0.00002 0.00003 -0.00023 0.00014 -0.00005 0.00001 -0.00007 0.00019 0.00095 0.00113 0.00089 0.00108 0.00087 0.00105 -0.00085 -0.00081 -0.00094 -0.00089 -0.00090 -0.00086 -0.00039 -0.00026 -0.00027 -0.00039 -0.00025 -0.00027 -0.00033 -0.00020 -0.00021 -0.00029 -0.00025 -0.00019 -0.00028 -0.00024 -0.00019 -0.00019 -0.00015 -0.00010 -0.00053 -0.00027 -0.00072 -0.00046 0.00010 0.00003 0.00005 -0.00001 -0.00008 -0.00035 -0.00022 -0.00049 0.00042 0.00048 0.00056 0.00062 0.00383 0.00387 0.00355 0.00369 0.00373 0.00342 3.54402 3.54754 2.40475 2.96089 2.85889 2.91569 2.96834 2.75895 2.57806 2.07331 2.07448 2.08735 2.08570 2.08264 2.61229 2.77905 2.85683 2.07082 2.07275 2.09236 2.09252 2.08217 1.99560 1.86245 1.83040 1.96288 1.89346 1.91369 2.07478 2.14612 2.06115 2.13435 2.03252 2.11565 1.89810 1.93237 1.84983 1.96624 1.86202 1.95004 1.90982 1.91061 1.93320 1.89467 1.91345 1.90164 2.09869 2.12802 2.05631 2.13737 2.02765 2.11771 2.12715 2.09699 2.05886 1.93284 1.92959 1.95665 1.86012 1.89132 1.89005 -3.02654 0.16473 -0.84475 2.34652 1.18493 -1.90699 -0.15329 3.02716 -2.28098 0.89948 1.88237 -1.22036 -1.19951 2.95389 0.85800 1.00208 -1.12771 3.05959 3.11034 0.98055 -1.11534 -1.01798 1.05642 -3.12946 3.12583 -1.08295 1.01435 0.97605 3.05046 -1.13542 3.09499 -0.01477 -0.09845 3.07498 0.06722 -3.09544 -3.11506 0.00547 0.00385 3.11199 -3.11839 -0.01024 0.01588 -3.10509 3.13889 0.01792 -2.13614 2.08937 -0.02143 1.02436 -1.03331 3.13907 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000013 0.007020 0.001373 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.066360e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 4 4 4 4 5 6 6 7 8 8 8 9 9 9 10 11 12 12 12 7 7 5 5 6 7 8 10 11 13 14 15 16 17 10 11 12 18 19 20 21 22 1.8754 1.8773 1.2725 1.5669 1.5129 1.5429 1.5709 1.46 1.3643 1.0972 1.0978 1.1046 1.1037 1.1021 1.3824 1.4706 1.5117 1.0958 1.0969 1.1072 1.1073 1.1019 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 5 5 5 6 6 7 3 3 4 4 4 11 1 1 1 2 2 4 4 4 4 15 15 16 10 10 11 5 5 9 6 6 9 9 9 9 20 20 21 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 6 7 8 7 8 8 4 10 10 11 13 13 2 4 14 4 14 14 15 16 17 16 17 17 11 12 12 9 18 18 9 19 19 20 21 22 21 22 22 114.3402 106.7025 104.8798 112.4716 108.48 109.6484 118.8695 122.9687 118.0972 122.2918 116.4526 121.2173 108.7514 110.7195 105.9842 112.6682 106.6829 111.7221 109.4191 109.4623 110.759 108.5613 109.6426 108.9603 120.2466 121.9276 117.8168 122.4654 116.175 121.3342 121.8774 120.1499 117.9622 110.7565 110.5496 112.1108 106.5759 108.3685 108.2805 -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 = 0.0|-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 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 D50 D51 6 6 7 7 8 8 5 5 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 3 3 4 4 4 4 13 13 11 11 12 12 10 10 12 12 10 10 10 11 11 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 12 12 12 12 12 3 10 3 10 3 10 11 13 11 13 11 13 1 2 14 1 2 14 1 2 14 15 16 17 15 16 17 15 16 17 9 18 9 18 9 19 9 19 5 18 5 18 6 19 6 19 20 21 22 20 21 -173.4622 9.3731 -48.4514 134.384 67.8419 -109.3227 -8.7344 173.4897 -130.6368 51.5874 107.9035 -69.8724 -68.7045 169.2599 49.1751 57.4372 -64.5984 175.3168 178.2282 56.1926 -63.8922 -58.3095 60.5427 -179.2936 179.113 -62.0348 58.129 55.9346 174.7868 -65.0494 177.36 -0.8305 -5.5996 176.2098 3.846 -177.3575 -178.4825 0.314 0.2249 178.3237 -178.6579 -0.5591 0.8854 -177.9364 179.8134 0.9916 -122.6116 119.4907 -1.4317 58.4795 -59.4182 -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 = 0.0|-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 = 0.0|-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 0 0 0 0 0 0 0 195.00169999999991 AuxInfo=1/0/N:12,8,11,6,10,9,5,7,4,1,2,3/E:(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,12.1/rA:22ClClO1CC3C3CCC3C3C3CHHHHHHHHHH/rB:;;;s3s4;s4;s1s2s4;s4;;s5s9;s6s9;s9;s6;s7;s8;s8;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.848911 0.000000 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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 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 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 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 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|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74383 1.22402 0.97421 1.01130 1.08737 0.90995 1.80173 1.79762 1.78909 0.22722 0.22745 0.22832 0.91247 0.86170 0.75101 0.91251 0.82136 0.62965 0.74383 1.22403 0.97425 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0.24402 0.51279 0.22174 0.51683 0.24602 0.50794 0.25495 0.50692 0.25119 0.51122 0.25101 3.0454 1.7674 2.3236 4.2187 -79.2525 -88.7010 -86.4024 3.5157 -2.5909 -0.8663 5.5328 -3.9157 -1.6171 3.5157 -2.5909 -0.8663 144.9834 -20.1504 35.1405 43.4424 -20.6453 10.8487 35.2848 -14.7150 19.5225 -0.4752 -2172.2968 -697.1793 -608.8207 111.8976 -61.1599 77.9703 11.1778 -61.9564 13.1123 -455.3394 -470.3670 -213.7052 22.9134 -27.1143 30.0397 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.00169999999991 AuxInfo=1/0/N:12,8,11,6,10,9,5,7,4,1,2,3/E:(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,12.1/rA:22ClClO1CC3C3CCC3C3C3CHHHHHHHHHH/rB:;;;s3s4;s4;s1s2s4;s4;;s5s9;s6s9;s9;s6;s7;s8;s8;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.050395 0.000000 3.657997 4.589762 0.000000 2.818734 2.852594 2.449441 0.000000 3.236586 4.212145 1.272493 1.566900 0.000000 3.185307 3.312055 3.749808 1.512907 2.588077 0.000000 1.875423 1.877274 2.851377 1.542910 2.495072 2.540453 0.000000 4.234540 3.185487 2.991820 1.570860 2.487348 2.502619 2.545209 0.000000 4.274864 5.552889 3.655931 2.950513 2.491839 2.478503 4.170496 3.908303 0.000000 3.990440 5.365641 2.402654 2.596444 1.459978 2.887697 3.712699 3.510265 1.382381 0.000000 3.897111 4.648609 4.178789 2.520994 2.907124 1.364263 3.677196 3.480204 1.470612 2.474218 0.000000 5.522517 7.000735 4.933062 4.460017 3.888211 3.823310 5.648307 5.334853 1.511746 2.531152 2.554008 0.000000 3.485237 2.918226 4.644207 2.229676 3.577506 1.097153 2.823581 2.902616 3.481983 3.984514 2.148605 4.702430 0.000000 2.419955 2.431559 2.483370 2.199866 2.654992 3.496368 1.097771 2.835186 4.795764 4.044393 4.552203 6.268735 3.867464 0.000000 4.518794 3.468329 2.680067 2.200337 2.683064 3.460987 2.745403 1.104581 4.614712 3.913204 4.414197 6.042473 3.895887 2.585364 0.000000 5.015990 4.216826 3.322622 2.200250 2.703027 2.754789 3.499271 1.103706 3.619622 3.332193 3.357453 4.889758 3.281393 3.811480 1.792878 0.000000 4.565881 2.765518 4.006731 2.215713 3.473322 2.741896 2.839337 1.102076 4.631373 4.453499 3.885970 6.030366 2.704678 3.262818 1.803632 1.795317 0.000000 4.727079 6.312197 2.637219 3.574930 2.178045 3.983378 4.566816 4.361243 2.165038 1.095839 3.481333 2.773550 5.080023 4.712016 4.578990 4.108267 5.377017 0.000000 4.620807 5.279265 5.273858 3.517910 4.002425 2.137171 4.566548 4.365976 2.208730 3.444734 1.096860 2.715523 2.483842 5.519182 5.371338 4.177985 4.592267 4.362282 0.000000 6.323074 7.431010 5.626797 4.927568 4.541463 4.138908 6.249888 5.558239 2.167418 3.271410 2.840031 1.107216 4.899588 6.920214 6.347681 4.947302 6.157554 3.564990 2.735085 0.000000 5.504771 7.237293 5.579954 4.952649 4.514700 4.138790 5.954619 6.016080 2.164907 3.251808 2.843518 1.107348 4.892856 6.657131 6.768672 5.701369 6.626159 3.529793 2.733218 1.775305 0.000000 6.025368 7.689181 4.957368 5.017108 4.120905 4.651501 6.173948 5.847833 2.180229 2.662058 3.495092 1.101852 5.616020 6.641782 6.404628 5.365154 6.667692 2.442649 3.795648 1.791341 1.790456 0.000000 1.0966733 0.4786524 0.4720751 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= 153 153 153 153 153 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 5050 NPrTT= 24590 LenC2= 4683 LenP2D= 15654. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 8.00D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 153 153 153 153 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1343.29975483197 -1343.14173281927 0.158022012698 -1343.33451074950 -0.192777930230 -1343.48149804734 -0.146987297835 -1343.52187540154 -0.040377354198 -1343.52834135839 -0.006465956848 -1343.52907321826 -0.000731859874 -1343.52927272830 -0.000199510040 -1343.52927902695 -0.000006298651 -1343.52947020328 -0.000191176329 -1343.52946940297 0.000000800308 -1343.52947048278 -0.000001079808 -1343.52947056614 -0.000000083355 -1343.52947062867 -0.000000062537 -1343.52947063317 -0.000000004492 -1343.52947063374 -0.000000000570 -1343.52947063373 0.000000000001 -1343.52947063373 0.000000000006 -1343.52947063 18 1.339629494898e+03 -5.003892833742e+03 1.405166652627e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 402653184 MDV= 327571330 LenX= 327571330 LenY= 327546553 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.19816824e+00 6.95340214e-01 9.14178998e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.012737361 0.013408057 -0.042829415 -0.037013575 0.017822095 0.023129409 -0.030709454 -0.072637490 -0.028308150 0.006890860 0.000974752 -0.005262146 0.026251893 0.064967601 0.025109448 -0.020477081 0.001273169 0.004221331 0.006278175 -0.036158448 0.007573691 -0.003049169 -0.005797215 0.013129923 0.004156095 0.019557699 0.006911486 -0.009468387 -0.024433097 -0.004300790 0.018485567 0.001154108 -0.001582825 0.013148801 -0.001943077 -0.002850388 -0.000206794 0.003606255 0.001745598 0.007440841 0.011896944 0.004502785 -0.001365719 -0.003867702 -0.002701381 0.004803320 -0.000539010 0.000453917 -0.001899675 0.003910543 -0.000012508 0.003772696 -0.001498540 -0.001696102 0.000356295 0.004085869 0.001604414 0.000097332 0.002979133 0.003593227 0.000071572 0.004155669 -0.001605499 -0.000300953 -0.002917314 -0.000826025 0.072637490 0.017908431 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1343.54692888060 -1343.54694318420 -0.000014303600 -1343.54694301838 0.000000165823 -1343.54694323322 -0.000000214834 -1343.54694323818 -0.000000004964 -1343.54694324125 -0.000000003067 -1343.54694324137 -0.000000000123 -1343.54694324135 0.000000000024 -1343.54694324135 -0.000000000004 -1343.54694324 9 1.338806786542e+03 -4.961138494211e+03 1.384318303638e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 402653184 MDV= 327571330 LenX= 327571330 LenY= 327546553 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= 12246 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 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 -100.710140 -100.704947 -18.756926 -10.022578 -9.994799 -9.959683 -9.954782 -9.936193 -9.929781 -9.919542 -9.914820 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0.922541 0.933836 0.947983 0.977411 1.003638 1.029908 1.034127 1.048010 1.082918 1.094055 1.108202 1.146431 1.173537 1.202190 1.248538 1.275623 1.313586 1.428416 1.728217 5.876726 5.892145 5.901500 5.908835 5.922928 5.926465 8.652536 8.737828 22.319123 22.487717 22.519021 22.536916 22.598242 22.612091 22.650813 22.681868 22.739238 41.565212 217.533165 217.619966 137.016963 137.016993 29.117001 15.959222 15.955697 15.957251 15.956408 15.954713 15.954630 15.952999 15.955549 15.956267 21.398174 21.398220 20.479302 20.479082 20.497271 20.497680 20.497332 20.498050 2.584080 2.032972 1.727138 3.140922 1.785125 1.673975 1.497903 1.766380 1.647386 1.568938 1.600665 1.187932 1.340930 1.253157 1.512414 1.395707 1.566424 1.018058 1.755420 1.138317 1.788489 1.356240 1.352892 1.532726 1.589742 1.566622 1.303563 2.250996 2.332787 2.309120 2.545895 1.470724 2.310950 1.704889 2.644407 1.923223 2.380708 1.669470 1.153524 1.133550 1.350688 1.224267 1.310650 1.401594 1.194219 1.298870 1.301561 1.303467 1.087756 1.160093 1.328979 1.536502 1.098016 1.386778 1.511260 1.478907 1.265711 1.758096 1.349846 1.452874 1.329755 1.705481 1.747466 1.992591 2.273244 2.195479 1.548315 1.717857 2.268337 2.085484 1.815107 1.777449 1.859702 1.941441 2.124141 2.076009 2.252914 2.468916 2.215735 2.326648 2.387117 2.788968 2.998793 2.544171 2.498303 2.462072 2.971558 2.668878 2.528518 3.118697 3.063276 2.867905 2.754086 2.534970 2.957946 3.068044 3.038971 2.875537 3.194462 3.008545 2.939110 3.216759 3.255641 3.340213 2.536422 2.736225 2.672303 2.844449 2.807760 2.724886 2.854660 2.622049 2.752893 2.999774 2.947658 5.248047 16.528405 16.550459 16.531557 16.524209 16.514511 16.572193 34.781770 34.794472 57.409776 57.399887 57.402500 57.397576 57.400208 57.387260 57.398262 57.401539 57.388246 105.841618 561.731222 561.827623 1.338806786542D+03 PT1184.300S 2018-04-15T10:36:18.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl O C C C C C C C C C H H H H H H H H H H 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0.50068 0.51477 0.53218 0.57372 0.57508 0.60206 0.60746 0.63417 0.63923 0.67307 0.68627 0.71537 0.73594 0.74671 0.78174 0.81460 0.83214 0.84103 0.86716 0.88523 0.92254 0.93384 0.94798 0.97741 1.00364 1.02991 1.03413 1.04801 1.08292 1.09405 1.10820 1.14643 1.17354 1.20219 1.24854 1.27562 1.31359 1.42842 1.72822 5.87673 5.89215 5.90150 5.90884 5.92293 5.92647 8.65254 8.73783 22.31912 22.48772 22.51902 22.53692 22.59824 22.61209 22.65081 22.68187 22.73924 41.56521 217.53316 217.61997 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 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 -100.71014 -100.70495 -18.75693 -10.02258 -9.99480 -9.95968 -9.95478 -9.93619 -9.92978 -9.91954 -9.91482 -9.91248 -9.18897 -9.18370 -7.01483 -7.00976 -7.00109 -7.00078 -6.99587 -6.99531 -0.95135 -0.82893 -0.78889 -0.74730 -0.73983 -0.68847 -0.66778 -0.62207 -0.58998 -0.55098 -0.52931 -0.46964 -0.45857 -0.42601 -0.42198 -0.41194 -0.40240 -0.39509 -0.38298 -0.37809 -0.35846 -0.35616 -0.34943 -0.33667 -0.32509 -0.31856 -0.29322 -0.28598 -0.27659 -0.26468 -0.26203 -0.22379 -0.20922 -0.11759 -0.06090 -0.04088 -0.02632 0.03056 0.08122 0.08241 0.10255 0.11253 0.12195 0.12662 0.13542 0.14187 0.14881 0.15443 0.15854 0.16275 0.17240 0.18758 0.19507 0.21179 0.22485 0.22991 0.24745 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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 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 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 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 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|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74385 1.22400 0.97449 1.01151 1.08958 0.91768 1.80125 1.79964 1.78611 0.22755 0.22765 0.22899 0.90284 0.88289 0.70741 0.92753 0.88861 0.63540 0.74385 1.22400 0.97453 1.01125 1.08828 0.91839 1.79102 1.79673 1.79936 0.22856 0.22797 0.22771 0.77015 0.84485 0.87839 0.74508 0.83795 0.88736 1.13254 0.85913 0.97583 0.86867 1.29104 1.07173 0.99965 0.41876 0.25653 0.35520 1.17436 0.81388 0.72683 0.53870 0.85423 0.87915 0.85782 0.01458 0.00904 0.02347 1.17462 0.81379 0.78926 0.34146 0.91806 0.83429 0.71178 -0.00002 0.06989 0.14062 1.17446 0.81398 0.75769 0.51283 0.93865 0.89219 0.73955 0.01771 0.09182 0.20988 1.17471 0.81379 0.72823 0.91442 0.81843 0.88417 0.75869 0.14514 0.27393 0.12122 1.17427 0.81425 0.72572 0.71880 0.92923 0.92663 0.84036 0.22085 0.20504 0.12934 1.17452 0.81394 0.76836 0.40645 0.90904 0.90700 0.72102 -0.13799 -0.19195 0.14833 1.17436 0.81396 0.74775 0.58605 0.89758 0.92213 0.80449 0.23187 0.13390 0.24532 1.17439 0.81404 0.75102 0.56006 0.92317 0.90881 0.78432 0.05775 0.14377 0.23269 1.17418 0.81431 0.72435 0.73952 0.87089 0.94026 0.92628 0.13831 0.24971 0.22082 0.51137 0.22695 0.50218 0.12530 0.50591 0.24165 0.50816 0.25559 0.50767 0.25004 0.50979 0.22672 0.51380 0.25125 0.50505 0.25888 0.50446 0.25446 0.50992 0.25277 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl O C C C C C C C C C H H H H H H H H H H 0.023026 0.004571 -0.229098 0.107934 0.206232 -0.148762 -0.632730 -0.684500 0.481298 -0.557410 -0.350017 -0.798637 0.261678 0.372527 0.252447 0.236255 0.242290 0.263489 0.234949 0.236069 0.241077 0.237312 0.00000 1.34471586e+00 8.05254044e-01 1.01176447e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4179 2.0468 2.5716 4.7418 -79.2705 -89.8951 -86.5423 3.8866 -3.2983 -0.0539 5.9655 -4.6592 -1.3063 3.8866 -3.2983 -0.0539 150.0246 -13.8739 40.9718 44.8323 -20.2155 13.7341 36.6737 -14.3451 21.7032 -0.1821 -2230.2064 -722.9920 -668.9193 114.6040 -75.1220 79.1129 14.0615 -71.3621 11.9765 -466.9988 -491.8039 -224.7850 24.7329 -30.2897 29.7925 0 -1343.5469432 3.591E-9 1.971E-5 4.4351815,-3.4639798,-0.9712018,2.8895772,-2.4521886,-0.0400494 C01 [X(C9H10Cl2O1)] 1.3447159 0.805254 1.0117645 @ 0.000006647 0.000009398 0.000012609 0.000030259 -0.000007674 -0.000002002 -0.000006436 -0.000045929 -0.000030546 0.000024645 0.000012626 -0.000028064 -0.000018364 0.000079329 0.000056040 -0.000012139 -0.000007951 -0.000010241 -0.000013291 -0.000001417 0.000025656 0.000034519 0.000000347 -0.000051358 -0.000030191 -0.000006690 -0.000001466 0.000018002 -0.000006337 0.000019657 0.000000205 -0.000010112 0.000000843 0.000031885 0.000000815 -0.000012341 0.000005390 0.000000472 -0.000011863 -0.000006539 0.000008400 -0.000015127 -0.000010318 0.000003459 0.000005442 -0.000013695 -0.000005233 0.000004596 -0.000010725 -0.000007265 0.000006222 -0.000006693 0.000003786 0.000001040 -0.000004058 -0.000005057 0.000001415 -0.000007418 -0.000013649 0.000006848 -0.000001548 -0.000002990 0.000019716 -0.000010138 0.000001673 0.000002922 195.00169999999991 AuxInfo=1/0/N:12,8,11,6,10,9,5,7,4,1,2,3/E:(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,12.1/rA:22ClClO1CC3C3CCC3C3C3CHHHHHHHHHH/rB:;;;s3s4;s4;s1s2s4;s4;;s5s9;s6s9;s9;s6;s7;s8;s8;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000287427 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H10Cl2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 195.00169999999991 0 1 AuxInfo=1/0/N:12,8,11,6,10,9,5,7,4,1,2,3/E:(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,12.1/rA:22ClClO1CC3C3CCC3C3C3CHHHHHHHHHH/rB:;;;s3s4;s4;s1s2s4;s4;;s5s9;s6s9;s9;s6;s7;s8;s8;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30182.inp" -scrdir="/scratch/" chk=000287427-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 000287427 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 1 1 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 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| 0.000255 0.000051 0.067385 0.023276 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.792519e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 894.4664912760 156 352 156 53 53 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 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.00169999999991 AuxInfo=1/0/N:12,8,11,6,10,9,5,7,4,1,2,3/E:(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,12.1/rA:22ClClO1CC3C3CCC3C3C3CHHHHHHHHHH/rB:;;;s3s4;s4;s1s2s4;s4;;s5s9;s6s9;s9;s6;s7;s8;s8;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.050395 0.000000 3.657997 4.589761 0.000000 2.818734 2.852593 2.449441 0.000000 3.236586 4.212145 1.272494 1.566900 0.000000 3.185306 3.312054 3.749808 1.512907 2.588078 0.000000 1.875423 1.877274 2.851378 1.542910 2.495073 2.540453 0.000000 4.234539 3.185486 2.991821 1.570859 2.487348 2.502618 2.545209 0.000000 4.274864 5.552889 3.655931 2.950513 2.491839 2.478504 4.170496 3.908302 0.000000 3.990440 5.365641 2.402654 2.596444 1.459977 2.887697 3.712699 3.510264 1.382381 0.000000 3.897111 4.648608 4.178789 2.520994 2.907124 1.364263 3.677196 3.480204 1.470612 2.474218 0.000000 5.522517 7.000735 4.933063 4.460018 3.888211 3.823311 5.648308 5.334854 1.511746 2.531153 2.554008 0.000000 3.485237 2.918226 4.644207 2.229676 3.577506 1.097153 2.823581 2.902615 3.481983 3.984514 2.148605 4.702431 0.000000 2.419955 2.431559 2.483369 2.199865 2.654992 3.496367 1.097771 2.835185 4.795763 4.044392 4.552203 6.268735 3.867464 0.000000 4.518794 3.468329 2.680068 2.200337 2.683064 3.460987 2.745403 1.104581 4.614711 3.913203 4.414197 6.042474 3.895887 2.585363 0.000000 5.015989 4.216826 3.322622 2.200250 2.703027 2.754790 3.499272 1.103706 3.619622 3.332192 3.357454 4.889759 3.281393 3.811479 1.792878 0.000000 4.565881 2.765517 4.006732 2.215713 3.473323 2.741895 2.839337 1.102076 4.631373 4.453498 3.885970 6.030365 2.704677 3.262818 1.803632 1.795317 0.000000 4.727079 6.312197 2.637219 3.574931 2.178045 3.983378 4.566817 4.361243 2.165038 1.095839 3.481333 2.773550 5.080023 4.712016 4.578990 4.108267 5.377017 0.000000 4.620807 5.279264 5.273858 3.517911 4.002425 2.137171 4.566548 4.365976 2.208731 3.444735 1.096861 2.715523 2.483842 5.519182 5.371338 4.177986 4.592267 4.362283 0.000000 6.323074 7.431009 5.626797 4.927568 4.541463 4.138908 6.249888 5.558239 2.167418 3.271410 2.840031 1.107215 4.899588 6.920213 6.347680 4.947302 6.157553 3.564990 2.735086 0.000000 5.504772 7.237293 5.579954 4.952649 4.514700 4.138790 5.954620 6.016080 2.164907 3.251809 2.843518 1.107348 4.892857 6.657130 6.768672 5.701369 6.626159 3.529793 2.733218 1.775305 0.000000 6.025368 7.689181 4.957368 5.017108 4.120905 4.651502 6.173948 5.847833 2.180229 2.662058 3.495092 1.101852 5.616020 6.641781 6.404627 5.365154 6.667692 2.442648 3.795648 1.791341 1.790456 0.000000 C9H10Cl2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.00169999999991 AuxInfo=1/0/N:12,8,11,6,10,9,5,7,4,1,2,3/E:(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,12.1/rA:22ClClO1CC3C3CCC3C3C3CHHHHHHHHHH/rB:;;;s3s4;s4;s1s2s4;s4;;s5s9;s6s9;s9;s6;s7;s8;s8;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.0966734 0.4786524 0.4720751 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= 5050 NPrTT= 24590 LenC2= 4683 LenP2D= 15654. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 8.00D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 153 153 153 153 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1343.32700766601 -1342.70960386313 0.617403802876 -1343.33649671576 -0.626892852625 -1343.52734841053 -0.190851694775 -1343.53416734321 -0.006818932683 -1343.54608031483 -0.011912971620 -1343.54651905168 -0.000438736847 -1343.54673718785 -0.000218136170 -1343.54680164365 -0.000064455803 -1343.54687267855 -0.000071034895 -1343.54688967522 -0.000016996666 -1343.54689187107 -0.000002195860 -1343.54692788532 -0.000036014240 -1343.54692814836 -0.000000263044 -1343.54692797781 0.000000170546 -1343.54692818322 -0.000000205406 -1343.54692819981 -0.000000016595 -1343.54692820058 -0.000000000765 -1343.54692820075 -0.000000000174 -1343.54692820075 0.000000000000 -1343.54692820077 -0.000000000017 -1343.54692820 21 1.338807191075e+03 -4.961139606828e+03 1.384318996277e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016979. IVT= 93730 IEndB= 93730 NGot= 402653184 MDV= 327571074 LenX= 327571074 LenY= 327546297 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= 12246 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76929930. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.91D-15 1.45D-09 XBig12= 2.21D+02 8.10D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.91D-15 1.45D-09 XBig12= 6.51D+01 1.63D+00. 66 vectors produced by pass 2 Test12= 7.91D-15 1.45D-09 XBig12= 2.48D-01 7.72D-02. 66 vectors produced by pass 3 Test12= 7.91D-15 1.45D-09 XBig12= 1.59D-04 1.22D-03. 45 vectors produced by pass 4 Test12= 7.91D-15 1.45D-09 XBig12= 2.48D-08 2.09D-05. 4 vectors produced by pass 5 Test12= 7.91D-15 1.45D-09 XBig12= 2.63D-12 2.42D-07. 3 vectors produced by pass 6 Test12= 7.91D-15 1.45D-09 XBig12= 8.11D-16 3.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 316 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 140.851 -14.177 99.964 5.014 9.786 108.927 241.325 -39.418 192.020 8.306 53.393 246.451 (Enter /mnt/data/applications/G09/g09/l716.exe) PT819.800S 2018-04-15T10:39:49.000+02:00 -100.71011 -100.70493 -18.75692 -10.02256 -9.99480 -9.95968 -9.95478 -9.93619 -9.92977 -9.91954 -9.91482 -9.91248 -9.18894 -9.18369 -7.01480 -7.00975 -7.00106 -7.00075 -6.99585 -6.99529 -0.95134 -0.82893 -0.78889 -0.74729 -0.73983 -0.68847 -0.66778 -0.62207 -0.58998 -0.55098 -0.52931 -0.46963 -0.45856 -0.42601 -0.42198 -0.41194 -0.40240 -0.39509 -0.38298 -0.37809 -0.35846 -0.35616 -0.34943 -0.33667 -0.32509 -0.31856 -0.29321 -0.28597 -0.27658 -0.26467 -0.26202 -0.22379 -0.20921 -0.11759 -0.06089 -0.04087 -0.02632 0.03056 0.08123 0.08242 0.10256 0.11253 0.12194 0.12662 0.13541 0.14187 0.14882 0.15443 0.15852 0.16275 0.17240 0.18758 0.19508 0.21180 0.22484 0.22989 0.24747 0.25665 0.27029 0.28407 0.31037 0.32121 0.32282 0.33673 0.33926 0.35848 0.36552 0.37200 0.37955 0.38379 0.40773 0.41870 0.43005 0.44737 0.45662 0.45824 0.47367 0.50069 0.51477 0.53223 0.57371 0.57508 0.60207 0.60746 0.63420 0.63924 0.67308 0.68627 0.71537 0.73596 0.74671 0.78175 0.81459 0.83215 0.84104 0.86717 0.88523 0.92254 0.93385 0.94800 0.97741 1.00364 1.02991 1.03411 1.04800 1.08291 1.09405 1.10819 1.14643 1.17354 1.20218 1.24852 1.27563 1.31358 1.42841 1.72821 5.87671 5.89215 5.90151 5.90882 5.92287 5.92648 8.65256 8.73785 22.31913 22.48772 22.51903 22.53692 22.59824 22.61209 22.65082 22.68187 22.73924 41.56522 217.53318 217.61999 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl O C C C C C C C C C H H H H H H H H H H 0.023034 0.004524 -0.229107 0.108031 0.206237 -0.148822 -0.632640 -0.684562 0.481361 -0.557390 -0.350099 -0.798664 0.261656 0.372525 0.252463 0.236251 0.242282 0.263481 0.234965 0.236080 0.241084 0.237311 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 O C C C C C C C C C 0.023034 0.004524 -0.229107 0.108031 0.206237 0.112834 -0.260115 0.046434 0.481361 -0.293910 -0.115134 -0.084189 0.00000 1.32219874e+00 -9.95480650e-02 -1.31255707e+00 1.40851076e+02 -1.41770045e+01 9.99640821e+01 5.01412443e+00 9.78593207e+00 1.08927039e+02 -11.5555 -7.2165 -0.0036 -0.0023 -0.0013 7.2823 42.1642 60.6708 120.8292 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 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