Gaussian 09 GINC-KIMIK2075 CBGUSER 000224469 EM64L-G09RevD.01 2-Dec-2017 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 319.3560999999999 0 1 AuxInfo=1/0/N:9,10,11,12,14,15,13,16,1,2,3,4,5,8,6,7/E:(9,10)(11,12,13)/CRV:5.3,6.3,15.1,16.1/rA:24ClClClClClO1O1NCCCCCC3C3CHHHHHHHH/rB:;;;;;;;;s9;s9;s8s10;s1s2s11;s6s8s13;s7s8;s3s4s5s15;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8195.inp" -scrdir="/scratch/" chk=000224469.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 000224469 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 35 35 35 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 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 3 3 3 3 3 0 0 2 0 0 0 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 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 R23 R24 1 2 3 4 5 6 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 13 15 13 13 16 16 16 14 15 12 14 15 10 11 17 18 12 19 20 13 21 22 23 24 14 16 1.7723 1.783 1.7568 1.7398 1.7552 1.2044 1.2065 1.4999 1.4334 1.4245 1.5285 1.5306 1.1119 1.1094 1.5295 1.1107 1.1097 1.5226 1.1137 1.1161 1.1115 1.1202 1.5479 1.5499 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A40 A41 A42 A43 A44 A45 12 12 14 10 10 10 11 11 17 9 9 9 12 12 19 9 9 9 13 13 21 8 8 8 10 10 23 1 1 1 2 2 11 6 6 8 7 7 8 3 3 3 4 4 5 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 14 15 15 11 17 18 17 18 18 12 19 20 19 20 20 13 21 22 21 22 22 10 23 24 23 24 24 2 11 14 11 14 14 8 13 13 8 16 16 4 5 15 5 15 15 120.6279 115.4075 123.8465 113.6406 108.9117 110.2205 108.2111 110.6989 104.7379 112.7064 109.3328 110.3888 108.8131 110.2618 105.0368 115.7005 110.0043 107.8568 108.5933 108.9035 105.2714 111.2556 109.3343 108.3918 111.908 110.0379 105.7096 105.7481 112.3824 107.7495 107.7049 105.6947 116.8067 119.8603 121.6166 118.5229 120.7979 120.2178 118.8905 110.2363 107.5509 111.3963 108.7441 110.6545 108.1473 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 14 14 14 15 15 15 12 12 15 15 12 12 14 14 11 11 11 17 17 17 18 18 18 10 10 10 17 17 17 18 18 18 9 9 9 19 19 19 20 20 20 9 9 9 21 21 21 22 22 22 1 1 2 2 11 11 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 15 15 12 12 12 12 12 12 14 14 14 14 15 15 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 10 23 24 10 23 24 6 13 6 13 7 16 7 16 12 19 20 12 19 20 12 19 20 13 21 22 13 21 22 13 21 22 8 23 24 8 23 24 8 23 24 1 2 14 1 2 14 1 2 14 6 8 6 8 6 8 3 4 5 3 4 5 82.7148 -41.3939 -156.1686 -101.0861 134.8052 20.0304 150.4735 -29.6515 -25.3921 154.483 -13.3406 163.1438 162.7211 -20.7945 64.0623 -174.7883 -59.7188 -175.2349 -54.0855 60.984 -60.8561 60.2933 175.3628 -70.0681 53.4215 167.7378 168.8361 -67.6743 46.6419 54.5934 178.083 -67.6007 -80.2398 42.3985 159.6125 158.3152 -79.0465 38.1676 43.6115 166.2498 -76.5361 -46.8837 -162.9608 78.3893 -171.1098 72.8131 -45.8368 74.752 -41.3252 -159.975 -93.5007 86.6265 19.2022 -160.6705 138.9317 -40.9411 140.2039 -96.7909 22.218 -36.3015 86.7038 -154.2873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 144 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 24 24 24 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= 8778 NPrTT= 41396 LenC2= 7567 LenP2D= 23160. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 2.19D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00152 0.00359 0.00542 0.00705 0.01122 0.01426 0.02261 0.02753 0.03094 0.03739 0.04024 0.04169 0.04617 0.04703 0.04783 0.05076 0.05502 0.06146 0.07249 0.08319 0.08409 0.08758 0.09047 0.09220 0.09424 0.11175 0.11388 0.11852 0.12460 0.13148 0.15886 0.16611 0.19664 0.20532 0.22016 0.23115 0.23993 0.24440 0.25065 0.25467 0.26467 0.27524 0.28257 0.28597 0.28764 0.29087 0.29635 0.29868 0.30294 0.30886 0.31257 0.31589 0.31954 0.32126 0.32306 0.32385 0.32524 0.32557 0.32628 0.32813 0.35074 0.37228 0.42255 0.75566 0.96544 1.02040 RFO step: Lambda=-1.09538156D-06. 1 2 3 0.00156755 0.00000222 0.00000000 0.00000742 0.00000725 0.00000725 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 A40 A41 A42 A43 A44 A45 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 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 3.60622 3.54967 3.54883 3.49919 3.50944 2.34967 2.37062 2.84594 2.72365 2.66664 2.91213 2.92608 2.09069 2.09012 2.90793 2.09178 2.09183 2.90660 2.09504 2.08676 2.08454 2.08223 2.95343 2.96774 2.06689 2.01253 2.18980 2.01641 1.90442 1.91486 1.86398 1.89691 1.86057 1.97174 1.90366 1.93676 1.88614 1.90172 1.85981 2.06054 1.92904 1.88615 1.85743 1.85557 1.86520 1.95734 1.88877 1.84758 1.94230 1.93123 1.89296 1.86494 1.93259 1.84697 1.87349 1.85624 2.07837 2.13700 2.14099 2.00505 2.11771 2.06664 2.09614 1.92814 1.86427 1.96724 1.89054 1.91589 1.89532 1.64001 -0.50907 -2.53548 -1.67053 2.46357 0.43716 2.28157 -0.84201 -0.67228 2.48732 -0.14240 2.91903 2.81661 -0.40514 0.96607 3.06391 -1.17562 3.06570 -1.11965 0.92401 -1.18505 0.91279 2.95645 -1.17659 0.96664 3.00203 2.98509 -1.15486 0.88053 0.98397 3.12720 -1.12060 -1.28952 0.82911 2.93506 2.88583 -1.27873 0.82722 0.87157 2.99020 -1.18704 -0.85213 -2.88180 1.29397 -3.03108 1.22244 -0.88498 1.26817 -0.76150 -2.86892 -1.39086 1.73268 0.58841 -2.57123 2.70453 -0.45512 2.49696 -1.62895 0.43494 -0.56680 1.59048 -2.62882 -0.00013 0.00015 0.00001 -0.00009 0.00002 0.00017 0.00004 0.00006 -0.00032 0.00012 0.00000 0.00002 0.00002 -0.00002 -0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00000 -0.00001 -0.00004 -0.00008 -0.00022 0.00013 0.00009 -0.00022 -0.00003 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00004 0.00002 -0.00001 0.00000 0.00003 0.00000 0.00005 -0.00004 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00001 0.00004 0.00000 0.00002 -0.00004 -0.00003 0.00002 0.00001 -0.00003 0.00021 -0.00018 -0.00011 -0.00007 -0.00009 -0.00007 0.00010 0.00024 0.00000 0.00003 0.00002 -0.00001 0.00002 0.00001 0.00005 0.00003 0.00002 0.00000 0.00000 0.00001 0.00004 0.00005 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00005 0.00002 0.00003 0.00004 0.00001 0.00002 0.00003 0.00000 0.00001 -0.00005 -0.00002 -0.00002 -0.00003 0.00000 0.00000 -0.00004 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00003 -0.00001 0.00006 -0.00008 0.00003 0.00005 -0.00008 0.00003 -0.00029 0.00065 0.00000 -0.00018 0.00048 0.00019 0.00004 0.00035 -0.00108 0.00101 0.00013 0.00011 0.00007 -0.00009 0.00006 0.00003 -0.00012 0.00011 -0.00006 0.00001 -0.00005 -0.00023 -0.00032 -0.00099 0.00123 -0.00002 -0.00092 0.00049 -0.00013 -0.00001 -0.00025 -0.00014 0.00000 -0.00010 -0.00021 0.00016 -0.00027 0.00031 0.00010 0.00026 0.00000 -0.00031 0.00005 0.00008 -0.00009 0.00008 -0.00015 -0.00001 -0.00042 0.00034 0.00019 -0.00033 0.00000 0.00072 -0.00027 0.00004 -0.00020 -0.00019 -0.00021 0.00039 -0.00006 0.00013 -0.00008 -0.00059 -0.00020 -0.00013 -0.00023 0.00060 0.00055 -0.00140 -0.00081 -0.00095 0.00032 0.00091 0.00077 0.00277 0.00347 0.00069 0.00139 -0.00288 -0.00274 -0.00070 -0.00057 -0.00042 -0.00096 -0.00088 -0.00052 -0.00106 -0.00097 -0.00059 -0.00113 -0.00105 0.00153 0.00180 0.00150 0.00157 0.00184 0.00154 0.00176 0.00203 0.00173 -0.00012 -0.00056 -0.00037 0.00039 -0.00005 0.00013 0.00025 -0.00019 0.00000 -0.00071 -0.00017 0.00014 -0.00094 -0.00039 -0.00008 -0.00089 -0.00034 -0.00003 -0.00195 -0.00265 -0.00198 -0.00268 -0.00244 -0.00314 0.00062 0.00021 0.00059 0.00049 0.00008 0.00046 -0.00056 0.00037 0.00017 -0.00013 -0.00015 0.00014 -0.00002 -0.00015 -0.00046 -0.00004 -0.00010 -0.00004 0.00000 0.00006 -0.00006 -0.00001 0.00001 -0.00002 0.00003 -0.00002 0.00003 0.00004 -0.00005 -0.00017 0.00035 -0.00035 0.00004 0.00004 -0.00005 -0.00001 -0.00007 0.00002 0.00007 -0.00005 -0.00009 0.00001 0.00002 0.00010 0.00002 -0.00006 0.00007 -0.00020 0.00013 0.00001 0.00006 0.00001 0.00008 -0.00020 0.00007 -0.00002 0.00005 0.00006 -0.00005 0.00013 -0.00006 -0.00002 -0.00005 0.00006 0.00004 -0.00008 -0.00077 0.00045 0.00028 -0.00004 -0.00034 -0.00008 -0.00008 0.00033 0.00019 -0.00007 -0.00023 -0.00022 0.00020 0.00005 0.00006 0.00157 -0.00020 0.00130 -0.00047 0.00130 0.00073 0.00162 0.00105 0.00013 0.00006 0.00003 0.00003 -0.00004 -0.00007 0.00007 0.00000 -0.00003 -0.00026 -0.00006 -0.00007 -0.00016 0.00003 0.00003 -0.00021 -0.00002 -0.00002 0.00033 0.00050 0.00059 0.00047 0.00063 0.00072 0.00038 0.00055 0.00064 -0.00015 -0.00016 -0.00005 -0.00031 -0.00033 -0.00021 -0.00044 -0.00046 -0.00035 -0.00162 0.00015 -0.00150 0.00027 -0.00163 0.00014 -0.00177 -0.00163 -0.00142 -0.00116 -0.00102 -0.00081 -0.00084 0.00102 0.00018 -0.00031 0.00033 0.00033 0.00002 0.00021 -0.00153 0.00097 0.00002 0.00006 0.00007 -0.00003 0.00001 0.00003 -0.00011 0.00008 -0.00003 -0.00001 -0.00002 -0.00019 -0.00037 -0.00116 0.00161 -0.00037 -0.00089 0.00054 -0.00018 -0.00002 -0.00033 -0.00011 0.00007 -0.00014 -0.00030 0.00016 -0.00025 0.00041 0.00011 0.00020 0.00007 -0.00052 0.00018 0.00009 -0.00003 0.00011 -0.00008 -0.00022 -0.00035 0.00031 0.00024 -0.00026 -0.00005 0.00085 -0.00033 0.00001 -0.00024 -0.00014 -0.00019 0.00034 -0.00082 0.00058 0.00021 -0.00063 -0.00054 -0.00021 -0.00031 0.00093 0.00074 -0.00147 -0.00104 -0.00118 0.00055 0.00098 0.00085 0.00433 0.00326 0.00199 0.00092 -0.00156 -0.00199 0.00090 0.00047 -0.00028 -0.00090 -0.00084 -0.00049 -0.00110 -0.00105 -0.00052 -0.00113 -0.00108 0.00127 0.00174 0.00144 0.00141 0.00187 0.00157 0.00155 0.00201 0.00171 0.00022 -0.00006 0.00022 0.00085 0.00058 0.00085 0.00064 0.00036 0.00064 -0.00086 -0.00033 0.00010 -0.00125 -0.00072 -0.00029 -0.00133 -0.00080 -0.00038 -0.00356 -0.00250 -0.00348 -0.00241 -0.00407 -0.00300 -0.00115 -0.00142 -0.00083 -0.00067 -0.00094 -0.00035 3.60537 3.55069 3.54901 3.49888 3.50977 2.35000 2.37064 2.84615 2.72212 2.66761 2.91215 2.92614 2.09076 2.09008 2.90793 2.09180 2.09172 2.90668 2.09501 2.08675 2.08452 2.08204 2.95306 2.96657 2.06850 2.01216 2.18891 2.01695 1.90424 1.91484 1.86365 1.89680 1.86064 1.97161 1.90336 1.93692 1.88589 1.90213 1.85993 2.06075 1.92911 1.88563 1.85760 1.85566 1.86517 1.95745 1.88869 1.84736 1.94195 1.93154 1.89320 1.86468 1.93254 1.84782 1.87316 1.85625 2.07813 2.13686 2.14081 2.00539 2.11688 2.06722 2.09635 1.92751 1.86372 1.96704 1.89023 1.91683 1.89606 1.63854 -0.51012 -2.53666 -1.66998 2.46455 0.43801 2.28590 -0.83875 -0.67029 2.48824 -0.14397 2.91704 2.81751 -0.40467 0.96579 3.06302 -1.17646 3.06521 -1.12075 0.92296 -1.18557 0.91166 2.95537 -1.17531 0.96838 3.00347 2.98650 -1.15299 0.88210 0.98552 3.12921 -1.11889 -1.28930 0.82905 2.93528 2.88668 -1.27815 0.82807 0.87221 2.99056 -1.18640 -0.85298 -2.88212 1.29407 -3.03233 1.22172 -0.88527 1.26684 -0.76230 -2.86929 -1.39442 1.73018 0.58494 -2.57364 2.70046 -0.45812 2.49580 -1.63037 0.43411 -0.56747 1.58954 -2.62917 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000323 0.000066 0.007005 0.001568 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.381235e-06 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 R23 R24 1 2 3 4 5 6 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 13 15 13 13 16 16 16 14 15 12 14 15 10 11 17 18 12 19 20 13 21 22 23 24 14 16 1.9083 1.8784 1.878 1.8517 1.8571 1.2434 1.2545 1.506 1.4413 1.4111 1.541 1.5484 1.1063 1.106 1.5388 1.1069 1.107 1.5381 1.1086 1.1043 1.1031 1.1019 1.5629 1.5705 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-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 = -0.0001|-DE/DX = -0.0002 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 A40 A41 A42 A43 A44 A45 12 12 14 10 10 10 11 11 17 9 9 9 12 12 19 9 9 9 13 13 21 8 8 8 10 10 23 1 1 1 2 2 11 6 6 8 7 7 8 3 3 3 4 4 5 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 14 15 15 11 17 18 17 18 18 12 19 20 19 20 20 13 21 22 21 22 22 10 23 24 23 24 24 2 11 14 11 14 14 8 13 13 8 16 16 4 5 15 5 15 15 118.4239 115.3094 125.4664 115.532 109.1155 109.7135 106.7984 108.6851 106.6025 112.9726 109.0715 110.968 108.068 108.9603 106.5593 118.0604 110.5259 108.0685 106.4227 106.3163 106.8681 112.1473 108.2186 105.8584 111.2859 110.6516 108.4583 106.8531 110.7293 105.8233 107.343 106.3545 119.0818 122.441 122.6699 114.8807 121.3356 118.4096 120.1001 110.4742 106.8147 112.7148 108.32 109.7726 108.5941 -DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002 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 D53 D54 D55 D56 D57 D58 D59 D60 D61 14 14 14 15 15 15 12 12 15 15 12 12 14 14 11 11 11 17 17 17 18 18 18 10 10 10 17 17 17 18 18 18 9 9 9 19 19 19 20 20 20 9 9 9 21 21 21 22 22 22 1 1 2 2 11 11 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 15 12 12 12 12 12 12 14 14 14 14 15 15 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 10 23 24 10 23 24 6 13 6 13 7 16 7 16 12 19 20 12 19 20 12 19 20 13 21 22 13 21 22 13 21 22 8 23 24 8 23 24 8 23 24 1 2 14 1 2 14 1 2 14 6 8 6 8 6 8 3 4 5 3 4 93.9658 -29.1678 -145.2725 -95.7143 141.1521 25.0474 130.7245 -48.2437 -38.5189 142.5129 -8.1592 167.2483 161.3799 -23.2127 55.3517 175.5492 -67.3578 175.6514 -64.1511 52.9419 -67.8984 52.2991 169.3921 -67.4135 55.3845 172.0036 171.0333 -66.1687 50.4504 56.3773 179.1753 -64.2056 -73.8838 47.5045 168.1664 165.346 -73.2657 47.3962 49.9375 171.3259 -68.0122 -48.8234 -165.1148 74.1392 -173.6682 70.0404 -50.7056 72.6607 -43.6307 -164.3768 -79.6904 99.2751 33.7137 -147.3208 154.958 -26.0765 143.0651 -93.3318 24.9202 -32.4755 91.1277 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.3560999999999 AuxInfo=1/0/N:9,10,11,12,14,15,13,16,1,2,3,4,5,8,6,7/E:(9,10)(11,12,13)/CRV:5.3,6.3,15.1,16.1/rA:24ClClClClClO1O1NCCCCCC3C3CHHHHHHHH/rB:;;;;;;;;s9;s9;s8s10;s1s2s11;s6s8s13;s7s8;s3s4s5s15;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.834685 0.000000 5.482771 4.175749 0.000000 5.983266 5.391719 2.868357 0.000000 7.294868 6.750383 2.833162 2.840774 0.000000 3.392524 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1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 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AuxInfo=1/0/N:9,10,11,12,14,15,13,16,1,2,3,4,5,8,6,7/E:(9,10)(11,12,13)/CRV:5.3,6.3,15.1,16.1/rA:24ClClClClClO1O1NCCCCCC3C3CHHHHHHHH/rB:;;;;;;;;s9;s9;s8s10;s1s2s11;s6s8s13;s7s8;s3s4s5s15;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.041153 0.000000 5.552777 3.849052 0.000000 6.352145 5.574190 3.064014 0.000000 7.532352 6.648742 2.998898 3.006565 0.000000 3.371268 2.973174 3.176894 3.112028 5.001440 0.000000 5.846529 6.206758 3.954797 3.504591 2.899598 4.153131 0.000000 3.617807 4.025647 3.153246 3.612065 4.070924 2.355001 2.325125 0.000000 3.239800 4.219726 5.033200 6.680198 6.449282 4.671212 4.814401 3.192699 0.000000 3.963122 5.065173 4.861108 6.030560 5.559062 4.603384 3.543881 2.526520 1.541032 0.000000 2.843473 2.759830 4.017066 5.999708 6.062908 3.787106 4.974014 2.977820 1.548414 2.613293 0.000000 3.517035 4.845267 4.532586 4.963663 5.115642 3.556716 2.728246 1.506007 2.567829 1.538808 3.098235 0.000000 1.908327 1.878405 3.750738 5.165987 5.980309 2.467104 4.833773 2.532865 2.646508 3.308634 1.538107 3.031730 0.000000 2.776836 2.761215 3.030740 3.701476 4.844084 1.243394 3.649492 1.441294 3.445284 3.401891 2.673059 2.532145 1.562887 0.000000 5.006951 5.018746 2.875893 2.804029 2.788397 3.017039 1.254479 1.411126 4.305424 3.354641 4.115832 2.465031 3.798636 2.535505 0.000000 5.838750 5.019912 1.877962 1.851689 1.857117 3.144398 2.432015 2.584652 5.335845 4.640742 4.755632 3.922754 4.349415 3.082796 1.570458 0.000000 4.184910 4.862663 5.569623 7.510813 6.927443 5.652795 5.506245 4.125186 1.106344 2.171497 2.147501 3.510417 3.538483 4.428152 5.082211 6.021255 0.000000 2.751003 4.461356 5.872489 7.260977 7.342612 4.949041 5.457226 3.723109 1.106042 2.178987 2.172151 2.881845 2.874456 3.802533 4.975249 6.101143 1.773866 0.000000 4.574413 6.059954 5.926613 6.905500 6.328344 5.550762 4.078700 3.448951 2.171356 1.106921 3.544950 2.156333 4.265779 4.383833 4.167360 5.557497 2.522671 2.454708 0.000000 4.822949 5.363125 4.426961 5.823748 4.837094 4.888155 3.204763 2.691502 2.195674 1.106951 2.948264 2.167989 3.791709 3.727298 3.104866 4.220244 2.479181 3.099272 1.774559 0.000000 3.804586 2.976447 3.219345 5.585143 5.282164 3.872666 4.658325 2.949900 2.197842 2.852774 1.108649 3.389287 2.135200 2.824013 3.770996 4.156394 2.530739 3.098725 3.874615 2.756918 0.000000 3.090425 2.717916 4.729712 6.904542 7.005622 4.527195 6.073463 4.052369 2.162782 3.529240 1.104265 4.134466 2.130613 3.546603 5.191635 5.712653 2.386386 2.506739 4.325730 3.874357 1.777351 0.000000 2.773145 4.738195 5.186302 5.435316 6.045971 3.522010 3.637403 2.126883 2.748526 2.194803 3.262048 1.103091 2.905767 2.611722 3.290904 4.672457 3.793069 2.634743 2.598283 3.092719 3.851152 4.158639 0.000000 4.481641 5.854415 5.043744 4.988051 4.981901 4.176169 2.219972 2.095014 3.512111 2.185874 4.162479 1.101869 4.085364 3.339806 2.471992 4.041818 4.336550 3.804336 2.420278 2.565452 4.337763 5.209623 1.789020 0.000000 0.5120529 0.2320809 0.2025554 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= 209 209 209 209 209 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 8778 NPrTT= 41396 LenC2= 7521 LenP2D= 22935. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 2.38D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 208 208 208 208 208 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -2813.63639351957 -2813.07006104539 0.566332474178 -2813.90155114154 -0.831490096145 -2813.91958511574 -0.018033974205 -2813.99985964423 -0.080274528488 -2814.01247033133 -0.012610687099 -2814.01419845904 -0.001728127703 -2814.01457103770 -0.000372578662 -2814.01457872878 -0.000007691081 -2814.01457973097 -0.000001002196 -2814.01471328480 -0.000133553829 -2814.01471353816 -0.000000253360 -2814.01471309583 0.000000442334 -2814.01471394979 -0.000000853960 -2814.01471398067 -0.000000030883 -2814.01471398119 -0.000000000522 -2814.01471398131 -0.000000000115 -2814.01471398125 0.000000000056 -2814.01471398131 -0.000000000062 -2814.01471398 19 2.806624774668e+03 -1.055888167634e+04 2.991970893710e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904972. IVT= 161158 IEndB= 161158 NGot= 402653184 MDV= 127857261 LenX= 127857261 LenY= 127810164 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.30494062e+00 -1.37032764e+00 -5.73648743e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 17 17 17 17 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.030605275 -0.010975286 0.042992549 -0.006645416 0.039817144 -0.021184567 -0.023273791 0.016937130 -0.051722667 0.018662846 0.038881473 0.040218515 0.044927059 -0.024697189 -0.015393762 0.020478937 0.058215631 0.017548414 0.031119249 -0.055748864 0.024435774 -0.010325247 -0.006260345 0.000026757 -0.006572815 -0.011555720 -0.006905426 -0.000915341 -0.012566998 -0.001339471 -0.008216240 -0.005695652 -0.015002991 0.006709794 -0.007318222 0.011284147 0.021570093 -0.013217618 -0.020445087 -0.012412716 -0.051749803 -0.002979076 -0.036653027 0.043356256 -0.013162101 -0.015861694 -0.019121368 0.010138950 0.002202654 0.002800042 0.000476136 0.002239238 0.001911559 -0.000689136 -0.000712177 0.002297921 0.001517024 0.000284201 0.001459466 0.002064100 -0.000905424 0.000906452 0.003959350 0.005033509 0.001083663 0.006141089 0.002603647 0.000556694 -0.005347997 -0.002732062 0.010683636 -0.006630525 0.058215631 0.021420725 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2814.05352171966 -2814.05366851333 -0.000146793673 -2814.05366678625 0.000001727085 -2814.05367008657 -0.000003300321 -2814.05383439685 -0.000164310283 -2814.05383313813 0.000001258722 -2814.05383483699 -0.000001698862 -2814.05383507807 -0.000000241079 -2814.05383513367 -0.000000055604 -2814.05383513658 -0.000000002905 -2814.05383513714 -0.000000000564 -2814.05383513721 -0.000000000073 -2814.05383513723 -0.000000000015 -2814.05383514 13 2.805211672876e+03 -1.045050413508e+04 2.938609278924e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904972. IVT= 161158 IEndB= 161158 NGot= 402653184 MDV= 127857261 LenX= 127857261 LenY= 127810164 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.740231 -100.735937 -100.732874 -100.727688 -100.721475 -18.803665 -18.799563 -14.093061 -10.099752 -10.069397 -10.069262 -10.059352 -9.967537 -9.946397 -9.929515 -9.929034 -9.218921 -9.214450 -9.211500 -9.206273 -9.200181 -7.045434 -7.041538 -7.038677 -7.032303 -7.030825 -7.030370 -7.026738 -7.026116 -7.025567 -7.023061 -7.022582 -7.018579 -7.017918 -7.012256 -7.011411 -1.026151 -1.010050 -0.902477 -0.868541 -0.841674 -0.779452 -0.773645 -0.763873 -0.757995 -0.714986 -0.686555 -0.639465 -0.628924 -0.586354 -0.553145 -0.506160 -0.491236 -0.480011 -0.461575 -0.451491 -0.439451 -0.437473 -0.428572 -0.416251 -0.412821 -0.405116 -0.399870 -0.382177 -0.371142 -0.361873 -0.344914 -0.327192 -0.325522 -0.318952 -0.317414 -0.312339 -0.301010 -0.294023 -0.291982 -0.288881 -0.282968 -0.277648 -0.276058 -0.269668 -0.258508 -0.253659 -0.138583 -0.109022 -0.101092 -0.082293 -0.067621 -0.031574 -0.009108 0.051354 0.068879 0.072565 0.084717 0.088348 0.095808 0.107876 0.112069 0.134761 0.140860 0.147482 0.161849 0.165598 0.190195 0.192798 0.204085 0.215666 0.232767 0.249431 0.253606 0.255137 0.266513 0.284628 0.295488 0.316351 0.322596 0.331202 0.338343 0.347042 0.365684 0.374038 0.375065 0.385854 0.391856 0.401995 0.417399 0.435159 0.446597 0.457778 0.473541 0.499078 0.519375 0.530610 0.545688 0.564683 0.573760 0.577064 0.594939 0.612615 0.623041 0.635464 0.658855 0.670376 0.676111 0.693546 0.697409 0.703315 0.713688 0.719259 0.724548 0.763840 0.768690 0.774921 0.797001 0.815352 0.837250 0.855029 0.863516 0.889529 0.908758 0.925733 0.950183 0.953786 0.968442 0.990276 0.999511 1.020162 1.048869 1.081767 1.086347 1.093222 1.113650 1.136399 1.157513 1.176496 1.244728 1.306237 1.389544 1.450276 1.637183 1.690759 5.837027 5.846997 5.849999 5.865021 5.869469 5.879434 5.886777 5.889526 5.891168 5.897356 5.901827 5.903273 5.909492 5.914732 5.942821 8.601580 8.681372 8.689509 8.722527 8.733272 22.333447 22.382622 22.457563 22.481660 22.514478 22.573266 22.620814 22.644799 31.458978 41.496544 41.516813 217.479042 217.561877 217.572340 217.608210 217.614416 137.016856 137.016905 137.016886 137.016952 137.016904 29.115521 29.116521 22.045265 15.961391 15.957780 15.957047 15.960648 15.957621 15.956777 15.957973 15.957319 21.398335 21.398498 21.398385 21.398490 21.398344 20.478685 20.478032 20.477821 20.479502 20.497587 20.498312 20.478589 20.498314 20.498988 20.498246 20.498933 20.497264 20.498157 20.497529 20.498522 2.434860 2.632762 2.184961 2.306721 2.174333 3.136569 3.131762 3.003286 1.767204 1.868018 2.011419 1.760885 2.072350 1.895088 1.497941 1.786570 1.525477 1.659052 1.572663 1.683745 1.896423 1.823625 1.500977 1.943638 1.727119 1.577121 2.034608 1.783658 1.621115 1.631071 1.537570 1.436977 1.397384 2.262319 2.318790 2.126656 2.289257 2.446210 2.466670 2.485645 2.357233 2.562609 2.520383 2.359933 2.523832 2.474450 2.350565 2.728662 2.770932 2.776910 2.658241 2.443671 2.527417 2.061923 1.597919 1.945377 1.091805 1.405168 1.312717 1.674841 1.703001 1.433841 1.310899 1.628853 1.641764 1.601024 1.407840 1.742800 1.372272 1.696265 1.863193 1.933043 1.496520 1.564873 1.583039 1.658968 1.979732 2.397852 2.334368 1.964705 2.025936 1.919179 1.944137 1.939278 1.969212 1.922770 2.294515 2.077963 2.482165 2.309603 2.534711 2.875631 3.272375 2.441226 2.272354 2.376599 2.792677 2.697031 2.816301 3.174965 2.789851 2.729812 2.830079 2.785139 2.929088 2.772473 2.908665 2.938972 3.039843 2.807203 3.080290 3.082629 3.060343 2.952494 3.130601 2.953995 2.824009 3.026745 2.726413 3.007549 2.961935 3.006860 2.952504 3.017811 3.209992 3.321416 3.349985 3.438494 3.287911 3.162324 3.231947 3.096515 3.580434 2.818086 2.824955 2.834290 3.095165 3.368360 2.969945 3.313901 2.880641 3.756939 5.122764 5.220087 16.528084 16.529313 16.530107 16.530246 16.529190 16.552374 16.521112 16.523758 16.556259 16.533565 16.546862 16.539539 16.547580 16.542671 16.516754 34.769642 34.786165 34.795398 34.805198 34.792386 57.408491 57.412980 57.398475 57.388806 57.396574 57.396760 57.388697 57.374192 80.073612 105.844631 105.842943 561.703285 561.788436 561.800663 561.834429 561.850294 2.805211672876D+03 PT3837S Sat Dec 2 09:47:09 2017 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 23 24 Cl Cl Cl Cl Cl O O N C C C C C C C C H H H H H H H H 0.119408 0.155273 0.181168 0.253156 0.210178 -0.088178 -0.141384 -0.187189 -0.403592 -0.371338 -0.315138 -0.432087 -0.709841 0.335911 0.458970 -0.977667 0.224831 0.230772 0.222928 0.221425 0.233259 0.256327 0.248884 0.273925 0.00000 -18.80366 -18.79956 -14.09306 -10.09975 -10.06940 -10.06926 -10.05935 -9.96754 -9.94640 -9.92952 -9.92903 -9.21892 -9.21445 -9.21150 -9.20627 -9.20018 -7.04543 -7.04154 -7.03868 -7.03230 -7.03082 -7.03037 -7.02674 -7.02612 -7.02557 -7.02306 -7.02258 -7.01858 -7.01792 -7.01226 -7.01141 -1.02615 -1.01005 -0.90248 -0.86854 -0.84167 -0.77945 -0.77364 -0.76387 -0.75799 -0.71499 -0.68656 -0.63947 -0.62892 -0.58635 -0.55314 -0.50616 -0.49124 -0.48001 -0.46158 -0.45149 -0.43945 -0.43747 -0.42857 -0.41625 -0.41282 -0.40512 -0.39987 -0.38218 -0.37114 -0.36187 -0.34491 -0.32719 -0.32552 -0.31895 -0.31741 -0.31234 -0.30101 -0.29402 -0.29198 -0.28888 -0.28297 -0.27765 -0.27606 -0.26967 -0.25851 -0.25366 -0.13858 -0.10902 -0.10109 -0.08229 -0.06762 -0.03157 -0.00911 0.05135 0.06888 0.07256 0.08472 0.08835 0.09581 0.10788 0.11207 0.13476 0.14086 0.14748 0.16185 0.16560 0.19020 0.19280 0.20409 0.21567 0.23277 0.24943 0.25361 0.25514 0.26651 0.28463 0.29549 0.31635 0.32260 0.33120 0.33834 0.34704 0.36568 0.37404 0.37507 0.38585 0.39186 0.40199 0.41740 0.43516 0.44660 0.45778 0.47354 0.49908 0.51938 0.53061 0.54569 0.56468 0.57376 0.57706 0.59494 0.61262 0.62304 0.63546 0.65885 0.67038 0.67611 0.69355 0.69741 0.70332 0.71369 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0.02677 0.09746 -0.08604 0.05682 0.06392 -0.06220 -0.09825 -0.10177 -0.04506 0.09865 -0.06322 -0.12286 -0.03166 -0.01000 0.10173 -0.10916 0.00954 -0.09202 0.01180 0.01459 -0.02006 -0.01296 -0.01447 -0.02221 -0.01615 -0.01625 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74386 1.22398 0.97487 1.01099 1.09056 0.92447 1.79239 1.80264 1.79158 0.22859 0.22730 0.22851 0.78605 0.92192 0.77771 0.76336 0.94585 0.73398 0.74387 1.22397 0.97493 1.01077 1.09397 0.91811 1.80257 1.78498 1.79910 0.22724 0.22912 0.22761 0.92227 0.69298 0.87724 0.93632 0.59137 0.85676 0.74388 1.22395 0.97520 1.01053 1.09603 0.91336 1.79717 1.79806 1.79111 0.22763 0.22765 0.22851 0.85291 0.86382 0.77214 0.81792 0.85393 0.71464 0.74389 1.22394 0.97517 1.01078 1.10144 0.90747 1.80090 1.79332 1.79191 0.22715 0.22808 0.22817 0.90348 0.80323 0.78543 0.87527 0.74157 0.69808 0.74388 1.22395 0.97514 1.01067 1.09951 0.90724 1.78814 1.79956 1.79861 0.22870 0.22737 0.22757 0.73505 0.88504 0.87188 0.64939 0.84603 0.84159 1.13258 0.85902 0.98719 0.85550 1.22226 1.13606 1.00084 0.35134 0.24567 0.29965 1.13257 0.85908 0.98184 0.86395 1.24230 1.07111 1.04876 0.36936 0.25373 0.35642 1.15927 0.83095 0.82617 0.71468 0.95051 0.96872 1.14456 0.08000 0.08100 0.42601 1.17428 0.81425 0.72346 0.62885 0.89400 0.84317 0.92491 0.13482 0.07319 0.18016 1.17428 0.81424 0.72530 0.61739 0.89035 0.89857 0.87713 0.10625 0.14759 0.12111 1.17429 0.81418 0.72502 0.61389 0.94870 0.85807 0.85775 0.17797 0.03258 0.11537 1.17433 0.81417 0.73483 0.65492 0.92603 0.79044 0.91555 0.17709 0.10063 0.12795 1.17482 0.81362 0.72232 0.91579 0.80150 0.79191 0.80453 0.16703 0.15398 0.16913 1.17459 0.81398 0.79289 0.24796 0.85441 0.82835 0.76926 0.02834 0.07140 0.13151 1.17454 0.81415 0.79105 0.18322 0.84234 0.85179 0.77756 -0.00317 -0.00586 0.11159 1.17489 0.81360 0.70782 1.07391 0.79600 0.80645 0.77213 0.21661 0.18305 0.18094 0.51273 0.26276 0.51038 0.26097 0.51112 0.26410 0.51160 0.26232 0.50490 0.25708 0.50784 0.23811 0.51135 0.23812 0.50584 0.21388 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 23 24 Cl Cl Cl Cl Cl O O N C C C C C C C C H H H H H H H H 0.031387 0.086821 0.091557 0.160744 0.140673 -0.090113 -0.179129 -0.181865 -0.391074 -0.372216 -0.317836 -0.415928 -0.514620 0.287308 0.462786 -0.725390 0.224510 0.228650 0.224775 0.226084 0.238012 0.254053 0.250526 0.280283 0.00000 -1.21550094e+00 -1.44800432e+00 -6.71360637e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0895 -3.6805 -1.7064 5.0993 -132.9783 -131.3288 -125.6486 9.5215 2.0808 -0.8382 -2.9931 -1.3436 4.3366 9.5215 2.0808 -0.8382 -66.0987 -118.7234 41.2952 -30.1918 -37.0031 4.2604 -24.5582 -39.6024 8.1586 8.2025 -4330.9540 -1704.5344 -904.8319 10.4553 100.3502 5.6130 33.0487 108.4018 45.7668 -1023.1127 -845.4672 -431.5735 45.4831 39.0721 -2.9145 0 -2814.0538351 5.359E-9 1.168E-4 -2.2252701,-0.9989113,3.2241814,7.0789902,1.5469909,-0.6231563 C01 [X(C8H8Cl5N1O2)] -1.2155009 -1.4480043 -0.6713606 @ 0.000057713 0.000043474 -0.000117941 -0.000019561 0.000136100 -0.000054058 -0.000015927 0.000034475 0.000025196 -0.000048568 -0.000001443 -0.000102323 0.000035895 0.000065030 -0.000051124 0.000113868 0.000147002 0.000028971 -0.000068895 -0.000078975 0.000032745 -0.000397422 0.000270115 0.000098818 0.000001045 0.000000734 0.000035655 0.000041468 -0.000008439 -0.000038384 0.000012163 0.000054913 -0.000005706 0.000036355 -0.000131112 0.000032187 0.000036125 -0.000147520 0.000244789 0.000072184 -0.000396207 -0.000131973 0.000306408 0.000261797 -0.000179390 -0.000081069 -0.000242268 0.000269035 0.000015890 0.000002710 -0.000028300 0.000005611 0.000004644 -0.000019820 -0.000024810 0.000004302 0.000010262 -0.000024071 -0.000013349 0.000010775 -0.000019466 -0.000005140 -0.000011391 -0.000009189 -0.000030749 0.000003435 -0.000012053 -0.000009996 -0.000024413 -0.000013691 0.000039901 -0.000027046 319.3560999999999 AuxInfo=1/0/N:9,10,11,12,14,15,13,16,1,2,3,4,5,8,6,7/E:(9,10)(11,12,13)/CRV:5.3,6.3,15.1,16.1/rA:24ClClClClClO1O1NCCCCCC3C3CHHHHHHHH/rB:;;;;;;;;s9;s9;s8s10;s1s2s11;s6s8s13;s7s8;s3s4s5s15;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000224469 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H8Cl5NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 319.3560999999999 0 1 AuxInfo=1/0/N:9,10,11,12,14,15,13,16,1,2,3,4,5,8,6,7/E:(9,10)(11,12,13)/CRV:5.3,6.3,15.1,16.1/rA:24ClClClClClO1O1NCCCCCC3C3CHHHHHHHH/rB:;;;;;;;;s9;s9;s8s10;s1s2s11;s6s8s13;s7s8;s3s4s5s15;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9032.inp" -scrdir="/scratch/" chk=000224469-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 000224469 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 35 35 35 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 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 3 3 3 3 3 0 0 2 0 0 0 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 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| 0.000557 0.000144 0.060659 0.012911 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.088612e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1892.6293193879 216 476 216 82 82 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 24 24 24 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 0 0 319.3560999999999 AuxInfo=1/0/N:9,10,11,12,14,15,13,16,1,2,3,4,5,8,6,7/E:(9,10)(11,12,13)/CRV:5.3,6.3,15.1,16.1/rA:24ClClClClClO1O1NCCCCCC3C3CHHHHHHHH/rB:;;;;;;;;s9;s9;s8s10;s1s2s11;s6s8s13;s7s8;s3s4s5s15;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.041153 0.000000 5.552778 3.849052 0.000000 6.352146 5.574190 3.064013 0.000000 7.532353 6.648742 2.998899 3.006565 0.000000 3.371268 2.973174 3.176894 3.112028 5.001440 0.000000 5.846530 6.206758 3.954797 3.504592 2.899598 4.153132 0.000000 3.617807 4.025646 3.153245 3.612065 4.070924 2.355000 2.325125 0.000000 3.239800 4.219726 5.033201 6.680199 6.449282 4.671212 4.814401 3.192700 0.000000 3.963122 5.065172 4.861108 6.030560 5.559062 4.603383 3.543881 2.526520 1.541031 0.000000 2.843473 2.759829 4.017066 5.999708 6.062909 3.787105 4.974014 2.977820 1.548414 2.613293 0.000000 3.517035 4.845266 4.532586 4.963663 5.115642 3.556715 2.728246 1.506008 2.567829 1.538809 3.098235 0.000000 1.908327 1.878405 3.750738 5.165988 5.980310 2.467104 4.833774 2.532865 2.646508 3.308633 1.538106 3.031730 0.000000 2.776836 2.761215 3.030740 3.701477 4.844085 1.243393 3.649493 1.441295 3.445284 3.401891 2.673059 2.532145 1.562888 0.000000 5.006952 5.018746 2.875893 2.804029 2.788397 3.017039 1.254479 1.411125 4.305424 3.354641 4.115832 2.465031 3.798636 2.535505 0.000000 5.838750 5.019912 1.877962 1.851689 1.857118 3.144397 2.432015 2.584651 5.335844 4.640741 4.755632 3.922753 4.349415 3.082795 1.570457 0.000000 4.184910 4.862662 5.569623 7.510813 6.927443 5.652794 5.506245 4.125187 1.106343 2.171497 2.147501 3.510417 3.538482 4.428151 5.082211 6.021254 0.000000 2.751004 4.461355 5.872489 7.260978 7.342612 4.949040 5.457227 3.723110 1.106042 2.178987 2.172151 2.881845 2.874456 3.802533 4.975249 6.101142 1.773866 0.000000 4.574414 6.059954 5.926613 6.905500 6.328345 5.550762 4.078700 3.448951 2.171357 1.106922 3.544951 2.156334 4.265779 4.383834 4.167360 5.557497 2.522671 2.454709 0.000000 4.822950 5.363125 4.426962 5.823748 4.837094 4.888155 3.204763 2.691502 2.195673 1.106951 2.948264 2.167990 3.791708 3.727299 3.104866 4.220243 2.479181 3.099272 1.774559 0.000000 3.804586 2.976447 3.219345 5.585143 5.282165 3.872665 4.658325 2.949899 2.197842 2.852773 1.108649 3.389287 2.135200 2.824013 3.770996 4.156394 2.530739 3.098725 3.874616 2.756918 0.000000 3.090425 2.717915 4.729712 6.904542 7.005622 4.527194 6.073463 4.052369 2.162783 3.529240 1.104264 4.134466 2.130613 3.546602 5.191635 5.712652 2.386386 2.506739 4.325731 3.874357 1.777351 0.000000 2.773146 4.738195 5.186302 5.435316 6.045971 3.522009 3.637403 2.126883 2.748527 2.194803 3.262048 1.103090 2.905766 2.611723 3.290903 4.672456 3.793069 2.634744 2.598283 3.092719 3.851152 4.158639 0.000000 4.481642 5.854415 5.043744 4.988051 4.981901 4.176169 2.219972 2.095015 3.512111 2.185874 4.162479 1.101869 4.085364 3.339807 2.471992 4.041818 4.336550 3.804336 2.420278 2.565452 4.337763 5.209623 1.789020 0.000000 C8H8Cl5NO2 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 0 0 319.3560999999999 AuxInfo=1/0/N:9,10,11,12,14,15,13,16,1,2,3,4,5,8,6,7/E:(9,10)(11,12,13)/CRV:5.3,6.3,15.1,16.1/rA:24ClClClClClO1O1NCCCCCC3C3CHHHHHHHH/rB:;;;;;;;;s9;s9;s8s10;s1s2s11;s6s8s13;s7s8;s3s4s5s15;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.5120529 0.2320809 0.2025553 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= 8778 NPrTT= 41396 LenC2= 7521 LenP2D= 22935. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 2.38D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 208 208 208 208 208 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -2813.65179019704 -2812.19491868145 1.456871515589 -2813.21661100306 -1.021692321616 -2814.00838890789 -0.791777904831 -2813.98808865987 0.020300248019 -2814.02554097580 -0.037452315928 -2814.05322500223 -0.027684026427 -2814.05361620927 -0.000391207042 -2814.05382378559 -0.000207576317 -2814.05385789907 -0.000034113485 -2814.05386082361 -0.000002924536 -2814.05376860841 0.000092215198 -2814.05376900176 -0.000000393346 -2814.05376868882 0.000000312939 -2814.05376916635 -0.000000477534 -2814.05376921738 -0.000000051024 -2814.05376921912 -0.000000001748 -2814.05376921918 -0.000000000056 -2814.05376921926 -0.000000000084 -2814.05376921924 0.000000000022 -2814.05376922 20 2.805212032343e+03 -1.045050466340e+04 2.938609542455e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905320. IVT= 161506 IEndB= 161506 NGot= 402653184 MDV= 127856913 LenX= 127856913 LenY= 127809816 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= 23436 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279751295. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.47D-14 1.33D-09 XBig12= 2.58D+02 5.19D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.47D-14 1.33D-09 XBig12= 1.62D+02 2.55D+00. 72 vectors produced by pass 2 Test12= 1.47D-14 1.33D-09 XBig12= 4.16D-01 9.81D-02. 72 vectors produced by pass 3 Test12= 1.47D-14 1.33D-09 XBig12= 6.48D-04 2.09D-03. 66 vectors produced by pass 4 Test12= 1.47D-14 1.33D-09 XBig12= 3.18D-07 5.68D-05. 13 vectors produced by pass 5 Test12= 1.47D-14 1.33D-09 XBig12= 3.71D-11 4.55D-07. 3 vectors produced by pass 6 Test12= 1.47D-14 1.33D-09 XBig12= 8.59D-15 1.46D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 370 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.222 7.685 149.922 -0.104 0.354 121.532 277.532 38.304 307.107 4.299 -0.476 236.426 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1488.700S Sat Dec 2 09:53:30 2017 -100.74023 -100.73594 -100.73287 -100.72770 -100.72146 -18.80366 -18.79956 -14.09304 -10.09976 -10.06939 -10.06926 -10.05934 -9.96752 -9.94639 -9.92951 -9.92902 -9.21892 -9.21445 -9.21150 -9.20628 -9.20017 -7.04543 -7.04154 -7.03867 -7.03231 -7.03082 -7.03037 -7.02672 -7.02612 -7.02557 -7.02306 -7.02258 -7.01859 -7.01793 -7.01224 -7.01140 -1.02615 -1.01005 -0.90247 -0.86854 -0.84167 -0.77945 -0.77364 -0.76387 -0.75799 -0.71498 -0.68655 -0.63946 -0.62892 -0.58635 -0.55314 -0.50616 -0.49123 -0.48000 -0.46157 -0.45149 -0.43945 -0.43747 -0.42857 -0.41625 -0.41282 -0.40511 -0.39987 -0.38218 -0.37114 -0.36187 -0.34491 -0.32719 -0.32552 -0.31895 -0.31741 -0.31234 -0.30101 -0.29402 -0.29199 -0.28888 -0.28296 -0.27764 -0.27605 -0.26966 -0.25850 -0.25366 -0.13859 -0.10902 -0.10109 -0.08229 -0.06762 -0.03157 -0.00910 0.05135 0.06889 0.07258 0.08471 0.08835 0.09580 0.10788 0.11207 0.13475 0.14088 0.14749 0.16185 0.16560 0.19017 0.19280 0.20408 0.21567 0.23278 0.24945 0.25362 0.25514 0.26654 0.28465 0.29554 0.31636 0.32262 0.33120 0.33831 0.34700 0.36569 0.37401 0.37509 0.38587 0.39188 0.40196 0.41740 0.43517 0.44661 0.45779 0.47354 0.49907 0.51938 0.53062 0.54569 0.56468 0.57376 0.57705 0.59493 0.61263 0.62305 0.63548 0.65885 0.67040 0.67610 0.69354 0.69739 0.70328 0.71369 0.71925 0.72457 0.76386 0.76873 0.77490 0.79700 0.81536 0.83723 0.85503 0.86352 0.88954 0.90877 0.92570 0.95019 0.95379 0.96844 0.99028 0.99951 1.02016 1.04886 1.08178 1.08634 1.09323 1.11366 1.13640 1.15751 1.17649 1.24472 1.30623 1.38954 1.45028 1.63718 1.69076 5.83705 5.84702 5.85001 5.86504 5.86947 5.87944 5.88678 5.88954 5.89120 5.89736 5.90184 5.90328 5.90951 5.91470 5.94284 8.60159 8.68137 8.68951 8.72253 8.73328 22.33345 22.38263 22.45757 22.48166 22.51449 22.57328 22.62083 22.64481 31.45900 41.49655 41.51681 217.47904 217.56187 217.57234 217.60822 217.61442 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 23 24 Cl Cl Cl Cl Cl O O N C C C C C C C C H H H H H H H H 0.031377 0.086823 0.091632 0.160798 0.140711 -0.090114 -0.179155 -0.181839 -0.391246 -0.372149 -0.317662 -0.415712 -0.514604 0.287090 0.463052 -0.725631 0.224537 0.228676 0.224731 0.226036 0.237942 0.254021 0.250465 0.280221 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl Cl Cl O O N C C C C C C C C 0.031377 0.086823 0.091632 0.160798 0.140711 -0.090114 -0.179155 -0.181839 0.061966 0.078618 0.174301 0.114974 -0.514604 0.287090 0.463052 -0.725631 0.00000 -1.18090723e+00 1.36617018e+00 8.74091598e-01 1.65221655e+02 7.68460237e+00 1.49921865e+02 -1.04223799e-01 3.53755809e-01 1.21532261e+02 -9.6199 -3.8706 -0.0023 -0.0023 0.0016 6.5612 28.0292 43.6534 51.1269 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 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