Gaussian 09 GINC-KIMIK2072 CBGUSER 000145710 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 352.8130999999999 0 1 AuxInfo=1/0/N:14,9,10,15,16,17,11,12,13,5,6,1,2,3,4,8,7/E:(14,15)/CRV:4.3,5.3,6.3,16.1/rA:21ClClClClClClOO1CCCCCCC3C3C3HHHH/rB:;;;;;;;;s9;s1s9;s2s10;s3s4s11s12;s7s9;s5s11;s6s12s15;s7s8s10;s9;s10;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13347.inp" -scrdir="/scratch/" chk=000145710.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000145710 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 35 35 35 35 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 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 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 7 8 9 9 9 9 10 10 10 11 11 12 12 14 14 15 11 12 13 13 15 16 14 17 17 10 11 14 18 12 17 19 13 15 13 16 20 21 16 1.7516 1.7507 1.8026 1.7936 1.6927 1.693 1.4331 1.3639 1.2221 1.5459 1.5657 1.5113 1.0973 1.5622 1.5043 1.0955 1.5648 1.5173 1.5623 1.5184 1.0952 1.0933 1.3385 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A46 14 10 10 10 11 11 14 9 9 9 12 12 17 1 1 1 9 9 13 2 2 2 10 10 13 3 3 3 4 4 11 7 7 7 9 9 20 5 5 11 6 6 12 7 7 8 7 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 14 14 14 15 15 15 16 16 16 17 17 17 17 11 14 18 14 18 18 12 17 19 17 19 19 9 13 15 13 15 15 10 13 16 13 16 16 4 11 12 11 12 12 9 20 21 20 21 21 11 16 16 12 15 15 8 10 10 111.8568 102.6617 105.3614 111.0508 118.6965 109.7786 108.9726 102.9817 104.0597 110.4976 115.4841 113.922 109.205 113.9461 115.276 116.4569 101.1653 108.9118 99.1326 114.0825 115.3209 116.6047 102.0638 107.8807 98.9525 106.4395 114.5921 114.6437 115.037 114.4684 91.5438 107.2489 107.3152 109.6317 110.9994 113.7049 107.7615 124.6588 128.0125 107.3171 124.5697 128.1239 107.2631 124.2479 110.6299 125.1122 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 17 17 17 14 14 11 11 11 14 14 14 18 18 18 10 10 10 14 14 14 18 18 18 10 10 10 11 11 11 18 18 18 9 9 9 17 17 17 19 19 19 9 9 12 12 19 19 1 1 1 9 9 9 15 15 15 1 1 9 9 13 13 2 2 2 10 10 10 16 16 16 2 2 10 10 13 13 5 5 11 11 7 7 7 7 7 9 9 9 9 9 9 9 9 9 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 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 14 14 14 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 9 20 21 8 10 12 17 19 12 17 19 12 17 19 1 13 15 1 13 15 1 13 15 7 20 21 7 20 21 7 20 21 2 13 16 2 13 16 2 13 16 7 8 7 8 7 8 3 4 12 3 4 12 3 4 12 5 16 5 16 5 16 3 4 11 3 4 11 3 4 11 6 15 6 15 6 15 6 12 6 12 8.9105 -110.4198 132.8068 176.2627 -4.8377 2.1915 -118.6667 124.2265 127.0876 6.2294 -110.8775 -115.0723 124.0695 6.9626 -163.2371 -38.9139 64.8922 81.1363 -154.5405 -50.7344 -45.0719 79.2513 -176.9427 -9.1036 107.8326 -130.4719 105.0715 -137.9923 -16.2968 -128.3357 -11.3996 110.296 160.4161 35.3468 -68.313 -86.8747 148.056 44.3962 40.7209 -84.3484 171.9918 -1.1749 177.7132 -113.255 65.6331 116.8264 -64.2855 -60.3257 63.5427 -178.4294 176.2587 -59.8729 58.155 64.7689 -171.3628 -53.3349 -21.4871 159.6649 109.0336 -69.8144 -145.7542 35.3978 60.7547 -62.6705 178.8142 -175.0 61.5748 -56.9406 -64.4203 172.1545 53.6392 21.4433 -160.7845 -108.4324 69.3398 145.7163 -36.5114 -0.4791 -178.1472 178.3181 0.65 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 126 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 21 21 21 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= 9045 NPrTT= 42558 LenC2= 7730 LenP2D= 23719. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.11D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00438 0.00910 0.01171 0.01279 0.01622 0.01983 0.02660 0.03023 0.03646 0.04214 0.04516 0.04759 0.05086 0.05550 0.05789 0.05903 0.06017 0.06806 0.07246 0.08109 0.08164 0.08363 0.09738 0.10381 0.10556 0.11375 0.11553 0.13294 0.13557 0.17397 0.19693 0.20707 0.22709 0.23134 0.23411 0.24917 0.25052 0.25367 0.25500 0.26451 0.26998 0.27861 0.28427 0.29689 0.30393 0.31078 0.31318 0.33988 0.34057 0.34196 0.34302 0.34638 0.36729 0.37526 0.46719 0.52807 0.95509 RFO step: Lambda=-1.76313520D-06. 1 2 3 0.00144925 0.00000233 0.00000000 0.00000265 0.00000111 0.00000111 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 A46 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 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 3.46897 3.45100 3.48599 3.52106 3.34886 3.33541 2.81762 2.66911 2.33632 2.95927 2.97257 2.92988 2.07792 2.98845 2.90619 2.07996 2.97513 2.89930 2.98008 2.90405 2.08122 2.08109 2.57226 1.95130 1.79095 1.83847 1.95670 2.02746 1.89367 1.95084 1.80503 1.85257 1.98665 1.98755 1.90432 1.92632 1.98156 2.03585 2.02316 1.75842 1.89921 1.73332 1.99718 2.03031 2.02986 1.74930 1.88762 1.73258 1.87602 2.00284 2.00181 1.98425 1.97920 1.61460 1.86894 1.86540 1.87056 1.95358 1.98460 1.91440 2.17030 2.23463 1.87691 2.17114 2.24037 1.87006 2.13588 1.90778 2.23951 0.10551 -1.99071 2.24113 3.06802 -0.07702 0.01274 -2.08432 2.07657 2.14205 0.04498 -2.07731 -2.01573 2.17039 0.04810 -2.85097 -0.66072 1.15110 1.43687 -2.65607 -0.84425 -0.77770 1.41255 -3.05882 -0.08844 1.95046 -2.15120 1.87977 -2.36451 -0.18299 -2.21764 -0.17875 2.00278 2.82235 0.63656 -1.16775 -1.45853 2.63888 0.83456 0.70212 -1.48366 2.99521 0.01698 -3.12831 -1.95703 1.18085 2.17745 -0.96785 -1.03067 1.13894 -3.10294 3.09936 -1.01421 1.02709 1.15620 -2.95737 -0.91607 -0.38780 2.80565 1.87052 -1.21922 -2.58344 0.61001 1.03751 -1.12693 3.11065 -3.08269 1.03605 -1.00955 -1.15409 2.96465 0.91905 0.39056 -2.80770 -1.88462 1.20030 2.58248 -0.61579 -0.00100 -3.08295 3.08623 0.00428 -0.00025 -0.00014 -0.00014 0.00003 -0.00034 -0.00022 -0.00003 0.00002 0.00032 0.00019 0.00008 0.00002 0.00004 -0.00002 -0.00002 0.00006 0.00006 0.00013 0.00016 0.00007 0.00008 0.00008 0.00020 0.00009 -0.00001 -0.00004 0.00002 0.00006 -0.00001 -0.00002 0.00004 0.00001 -0.00005 -0.00002 -0.00001 0.00003 0.00004 0.00002 0.00000 -0.00003 0.00001 -0.00006 0.00003 0.00003 0.00000 -0.00003 0.00001 -0.00005 0.00008 -0.00005 -0.00005 -0.00006 -0.00001 0.00008 -0.00002 0.00006 -0.00001 -0.00004 0.00005 -0.00004 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00005 0.00006 -0.00005 -0.00002 0.00000 -0.00010 0.00009 0.00001 0.00001 0.00000 0.00006 0.00006 0.00005 0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00005 0.00001 0.00004 -0.00003 0.00000 0.00003 -0.00004 0.00000 0.00004 -0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00005 0.00000 -0.00003 -0.00006 0.00000 0.00000 -0.00003 0.00003 0.00001 -0.00002 0.00004 -0.00009 0.00011 -0.00014 0.00006 -0.00013 0.00007 -0.00002 0.00000 0.00001 -0.00006 -0.00004 -0.00002 -0.00005 -0.00003 -0.00001 -0.00001 -0.00001 0.00005 0.00005 0.00000 0.00001 0.00003 -0.00003 0.00000 0.00006 -0.00001 0.00003 0.00005 -0.00001 0.00002 0.00002 0.00004 -0.00003 -0.00001 0.00002 0.00004 0.00001 -0.00001 0.00001 -0.00001 0.00005 0.00011 0.00038 -0.00018 0.00011 0.00016 -0.00025 -0.00031 0.00012 0.00017 -0.00011 0.00012 0.00000 -0.00009 0.00043 0.00001 0.00027 0.00009 0.00007 0.00017 0.00007 0.00004 0.00006 0.00015 -0.00008 -0.00010 0.00011 0.00019 -0.00010 -0.00002 0.00013 -0.00014 -0.00001 -0.00032 0.00030 0.00002 0.00005 0.00001 -0.00003 0.00020 -0.00003 -0.00020 0.00018 -0.00001 -0.00006 0.00037 -0.00017 -0.00033 -0.00001 -0.00038 -0.00025 0.00036 0.00027 0.00001 0.00004 0.00018 0.00007 -0.00028 0.00007 -0.00005 -0.00016 0.00008 0.00007 -0.00002 0.00003 -0.00003 0.00009 -0.00001 -0.00008 0.00037 0.00058 0.00051 -0.00159 0.00038 0.00064 0.00100 0.00107 0.00077 0.00113 0.00120 0.00075 0.00111 0.00118 -0.00047 -0.00030 -0.00045 -0.00039 -0.00022 -0.00037 -0.00043 -0.00026 -0.00041 -0.00093 -0.00084 -0.00108 -0.00100 -0.00091 -0.00114 -0.00099 -0.00090 -0.00114 -0.00037 -0.00071 -0.00045 -0.00061 -0.00095 -0.00069 -0.00058 -0.00092 -0.00066 -0.00097 0.00116 -0.00088 0.00125 -0.00105 0.00107 -0.00039 -0.00041 0.00000 -0.00061 -0.00063 -0.00022 -0.00058 -0.00060 -0.00019 -0.00049 -0.00045 -0.00046 -0.00043 -0.00033 -0.00030 0.00066 0.00065 0.00017 0.00115 0.00113 0.00065 0.00097 0.00096 0.00048 -0.00012 -0.00038 -0.00016 -0.00042 -0.00039 -0.00065 0.00033 0.00061 0.00028 0.00056 -0.00124 -0.00097 -0.00133 0.00016 -0.00142 -0.00121 0.00017 0.00048 0.00000 -0.00001 0.00042 -0.00028 0.00012 -0.00005 -0.00104 0.00013 -0.00034 0.00026 0.00046 -0.00023 0.00006 0.00011 0.00016 -0.00002 0.00021 -0.00002 -0.00048 0.00058 0.00004 -0.00033 -0.00003 0.00030 -0.00076 0.00058 -0.00015 0.00005 0.00004 -0.00004 0.00015 -0.00083 0.00070 -0.00012 -0.00005 0.00000 0.00031 -0.00025 -0.00035 0.00028 0.00061 0.00042 0.00006 -0.00103 -0.00044 0.00025 0.00006 0.00012 -0.00010 0.00025 0.00026 -0.00059 0.00033 -0.00035 0.00005 0.00005 -0.00010 0.00011 -0.00025 0.00007 0.00019 -0.00405 -0.00444 -0.00376 -0.00095 0.00473 0.00099 0.00022 0.00040 0.00173 0.00096 0.00115 0.00104 0.00027 0.00046 -0.00043 -0.00102 -0.00128 -0.00082 -0.00141 -0.00167 -0.00086 -0.00145 -0.00171 0.00168 0.00200 0.00161 0.00222 0.00254 0.00214 0.00247 0.00278 0.00239 -0.00096 -0.00076 -0.00089 -0.00036 -0.00016 -0.00028 0.00001 0.00021 0.00009 -0.00344 0.00268 -0.00387 0.00225 -0.00414 0.00197 0.00038 0.00070 0.00005 0.00095 0.00127 0.00062 0.00045 0.00077 0.00012 0.00141 0.00075 0.00223 0.00157 0.00147 0.00081 -0.00067 -0.00118 -0.00004 -0.00091 -0.00143 -0.00028 -0.00127 -0.00178 -0.00064 0.00006 0.00098 0.00019 0.00111 0.00044 0.00136 -0.00098 -0.00195 -0.00026 -0.00124 -0.00118 -0.00086 -0.00094 -0.00002 -0.00131 -0.00105 -0.00009 0.00016 0.00012 0.00015 0.00031 -0.00015 0.00012 -0.00015 -0.00060 0.00014 -0.00007 0.00036 0.00053 -0.00006 0.00013 0.00016 0.00022 0.00012 0.00013 -0.00011 -0.00037 0.00077 -0.00006 -0.00034 0.00009 0.00016 -0.00077 0.00026 0.00015 0.00008 0.00010 -0.00003 0.00012 -0.00063 0.00067 -0.00032 0.00012 0.00000 0.00026 0.00012 -0.00052 -0.00004 0.00061 0.00004 -0.00019 -0.00067 -0.00017 0.00026 0.00010 0.00030 -0.00003 -0.00003 0.00033 -0.00064 0.00017 -0.00027 0.00013 0.00003 -0.00007 0.00008 -0.00017 0.00005 0.00011 -0.00368 -0.00385 -0.00325 -0.00254 0.00512 0.00162 0.00122 0.00148 0.00250 0.00209 0.00235 0.00179 0.00138 0.00164 -0.00091 -0.00132 -0.00173 -0.00122 -0.00162 -0.00204 -0.00130 -0.00171 -0.00212 0.00075 0.00116 0.00053 0.00123 0.00163 0.00100 0.00148 0.00188 0.00125 -0.00133 -0.00148 -0.00134 -0.00096 -0.00111 -0.00097 -0.00056 -0.00071 -0.00057 -0.00441 0.00384 -0.00475 0.00350 -0.00520 0.00305 -0.00002 0.00029 0.00004 0.00033 0.00064 0.00040 -0.00013 0.00018 -0.00006 0.00092 0.00030 0.00177 0.00115 0.00113 0.00051 -0.00001 -0.00054 0.00013 0.00023 -0.00030 0.00037 -0.00029 -0.00082 -0.00016 -0.00006 0.00060 0.00003 0.00069 0.00005 0.00071 -0.00064 -0.00135 0.00002 -0.00068 3.46778 3.45015 3.48504 3.52104 3.34755 3.33436 2.81754 2.66928 2.33643 2.95942 2.97289 2.92973 2.07804 2.98830 2.90559 2.08010 2.97507 2.89966 2.98061 2.90399 2.08136 2.08125 2.57249 1.95142 1.79108 1.83835 1.95633 2.02823 1.89360 1.95050 1.80512 1.85273 1.98588 1.98780 1.90447 1.92640 1.98165 2.03582 2.02328 1.75780 1.89988 1.73300 1.99731 2.03030 2.03011 1.74942 1.88710 1.73253 1.87663 2.00288 2.00162 1.98358 1.97903 1.61487 1.86904 1.86569 1.87053 1.95355 1.98493 1.91376 2.17047 2.23436 1.87704 2.17117 2.24030 1.87014 2.13572 1.90783 2.23962 0.10183 -1.99457 2.23789 3.06548 -0.07190 0.01437 -2.08310 2.07805 2.14454 0.04707 -2.07496 -2.01394 2.17178 0.04974 -2.85188 -0.66204 1.14937 1.43565 -2.65769 -0.84629 -0.77899 1.41085 -3.06094 -0.08768 1.95162 -2.15067 1.88100 -2.36288 -0.18198 -2.21617 -0.17686 2.00403 2.82101 0.63509 -1.16909 -1.45949 2.63777 0.83359 0.70156 -1.48437 2.99464 0.01258 -3.12448 -1.96178 1.18435 2.17226 -0.96480 -1.03069 1.13923 -3.10289 3.09970 -1.01357 1.02749 1.15608 -2.95719 -0.91613 -0.38688 2.80595 1.87229 -1.21807 -2.58231 0.61052 1.03751 -1.12747 3.11078 -3.08245 1.03576 -1.00918 -1.15438 2.96383 0.91889 0.39050 -2.80710 -1.88459 1.20099 2.58253 -0.61508 -0.00164 -3.08430 3.08626 0.00361 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000343 0.000070 0.006143 0.001449 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.159495e-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 1 2 3 4 5 6 7 7 8 9 9 9 9 10 10 10 11 11 12 12 14 14 15 11 12 13 13 15 16 14 17 17 10 11 14 18 12 17 19 13 15 13 16 20 21 16 1.8357 1.8262 1.8447 1.8633 1.7721 1.765 1.491 1.4124 1.2363 1.566 1.573 1.5504 1.0996 1.5814 1.5379 1.1007 1.5744 1.5342 1.577 1.5368 1.1013 1.1013 1.3612 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 A46 14 10 10 10 11 11 14 9 9 9 12 12 17 1 1 1 9 9 13 2 2 2 10 10 13 3 3 3 4 4 11 7 7 7 9 9 20 5 5 11 6 6 12 7 7 8 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0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001 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 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 17 17 17 14 14 11 11 11 14 14 14 18 18 18 10 10 10 14 14 14 18 18 18 10 10 10 11 11 11 18 18 18 9 9 9 17 17 17 19 19 19 9 9 12 12 19 19 1 1 1 9 9 9 15 15 15 1 1 9 9 13 13 2 2 2 10 10 10 16 16 16 2 2 10 10 13 13 5 5 11 7 7 7 7 7 9 9 9 9 9 9 9 9 9 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 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 14 14 14 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 9 20 21 8 10 12 17 19 12 17 19 12 17 19 1 13 15 1 13 15 1 13 15 7 20 21 7 20 21 7 20 21 2 13 16 2 13 16 2 13 16 7 8 7 8 7 8 3 4 12 3 4 12 3 4 12 5 16 5 16 5 16 3 4 11 3 4 11 3 4 11 6 15 6 15 6 15 6 12 6 6.0454 -114.0594 128.4075 175.7844 -4.4127 0.7301 -119.4228 118.9787 122.7303 2.5773 -119.0212 -115.4926 124.3544 2.7559 -163.3485 -37.8565 65.9531 82.3264 -152.1815 -48.372 -44.5588 80.9332 -175.2572 -5.0671 111.7532 -123.2545 107.7031 -135.4767 -10.4843 -127.0617 -10.2415 114.7509 161.7085 36.4725 -66.9073 -83.5676 151.1964 47.8166 40.2284 -85.0076 171.6126 0.9731 -179.2391 -112.1298 67.658 124.7587 -55.4535 -59.0529 65.2567 -177.7853 177.5803 -58.1101 58.848 66.2455 -169.4449 -52.4868 -22.2192 160.7519 107.1728 -69.8561 -148.0201 34.951 59.4452 -64.5684 178.227 -176.6249 59.3615 -57.843 -66.1243 169.8621 52.6576 22.3776 -160.8694 -107.9808 68.7722 147.965 -35.2821 -0.0573 -176.64 176.8282 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 352.8130999999999 AuxInfo=1/0/N:14,9,10,15,16,17,11,12,13,5,6,1,2,3,4,8,7/E:(14,15)/CRV:4.3,5.3,6.3,16.1/rA:21ClClClClClClOO1CCCCCCC3C3C3HHHH/rB:;;;;;;;;s9;s1s9;s2s10;s3s4s11s12;s7s9;s5s11;s6s12s15;s7s8s10;s9;s10;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.521240 0.000000 3.464966 3.469254 0.000000 3.505919 3.481937 2.880331 0.000000 3.311229 5.469062 4.210535 5.559118 0.000000 5.464851 3.313379 4.200791 5.548182 3.426148 0.000000 4.738035 4.768074 5.857452 5.214470 4.160939 4.196980 0.000000 6.139198 3.598973 5.989682 5.404731 5.356710 3.668417 2.286889 0.000000 2.783088 4.030563 4.114065 3.065222 3.795032 4.442886 2.371059 3.593768 0.000000 4.037602 2.781637 4.120389 3.090381 4.412462 3.770652 2.359801 2.423095 1.545913 0.000000 1.751600 3.929205 2.836510 2.835647 2.844102 3.970870 3.458600 4.487328 1.565665 2.429448 0.000000 3.929163 1.750713 2.835313 2.824703 3.970412 2.844045 3.478321 3.180525 2.432151 1.562206 2.240795 0.000000 2.803083 2.800977 1.802633 1.793558 3.914815 3.910258 4.313021 4.588321 2.418407 2.429313 1.564791 1.562327 0.000000 3.560839 5.089352 5.386817 4.569567 3.789032 4.761083 1.433060 3.486303 1.511255 2.431362 2.647164 3.520444 3.810449 0.000000 2.781820 3.892380 3.060982 4.034361 1.692746 2.730508 3.363449 4.207607 2.508682 2.870594 1.517318 2.302868 2.346171 3.025677 0.000000 3.888305 2.784104 3.052181 4.028003 2.729034 1.692966 3.384955 3.431681 2.896950 2.490471 2.302804 1.518351 2.341912 3.524934 1.338504 0.000000 4.997437 3.565202 5.308342 4.594334 4.550884 3.633567 1.363858 1.222149 2.404699 1.504279 3.418247 2.593370 3.759029 2.317118 3.346231 2.878700 0.000000 2.881955 4.567952 4.503478 2.776995 4.698402 5.471880 3.157453 4.332508 1.097350 2.193789 2.195048 3.152166 2.801669 2.136912 3.462061 3.882648 3.188706 0.000000 4.648815 2.921321 4.617252 2.924616 5.471191 4.679352 3.064500 2.786545 2.185418 1.095508 3.211710 2.242444 2.911767 3.109773 3.897885 3.474269 2.132412 2.327023 0.000000 4.099201 5.861933 6.229140 4.992716 4.776742 5.818465 2.046334 4.047530 2.160956 3.090690 3.474238 4.384728 4.576755 1.095236 4.076356 4.578178 2.959297 2.269800 3.460145 0.000000 3.319695 5.714586 5.514227 5.147455 3.122320 4.823739 2.074057 4.229648 2.192638 3.276040 2.748270 4.043333 4.171416 1.093289 2.857340 3.669717 3.124352 2.850343 4.087295 1.767873 0.000000 0.3318355 0.3029398 0.2687486 -100.72940 -18.83486 -18.77822 -10.06464 -10.05106 -10.03558 -10.03406 -10.00437 -10.00365 -9.99027 -9.97002 -9.96885 -9.23507 -9.22927 -9.22220 -9.21768 -9.21470 -9.20996 -7.06076 -7.05511 -7.04828 -7.04700 -7.04590 -7.04355 -7.04128 -7.04115 -7.04001 -7.03611 -7.03374 -7.03369 -7.02927 -7.02893 -7.02612 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0.76175 0.77623 0.78364 0.79528 0.80342 0.82791 0.85881 0.88808 0.89675 0.93137 0.94458 0.97971 1.00507 1.00703 1.02391 1.03544 1.04731 1.05949 1.09946 1.12161 1.16989 1.17887 1.20111 1.25639 1.30038 1.33484 1.49081 1.67419 1.74231 5.80223 5.81804 5.83573 5.83925 5.84373 5.85372 5.85847 5.86813 5.86945 5.87455 5.88685 5.88883 5.90425 5.90755 5.91989 5.93416 5.94115 5.94214 8.71530 8.74153 8.79606 8.95733 8.96893 8.99923 22.30996 22.44249 22.47000 22.48921 22.56913 22.58667 22.60882 22.65310 22.69859 41.48461 41.54034 217.61057 217.63915 217.70420 217.90083 217.90659 217.95054 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 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352.8130999999999 AuxInfo=1/0/N:14,9,10,15,16,17,11,12,13,5,6,1,2,3,4,8,7/E:(14,15)/CRV:4.3,5.3,6.3,16.1/rA:21ClClClClClClOO1CCCCCCC3C3C3HHHH/rB:;;;;;;;;s9;s1s9;s2s10;s3s4s11s12;s7s9;s5s11;s6s12s15;s7s8s10;s9;s10;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.721333 0.000000 3.566611 3.559417 0.000000 3.627492 3.602342 2.990064 0.000000 3.395061 5.644287 4.366805 5.715363 0.000000 5.642782 3.401143 4.359918 5.708472 3.548556 0.000000 4.877116 4.840750 5.949329 5.255220 4.217649 4.199389 0.000000 6.333326 3.667964 6.130531 5.441061 5.548531 3.783714 2.322421 0.000000 2.854861 4.145467 4.163945 3.059264 3.859382 4.533109 2.446449 3.691659 0.000000 4.136168 2.867872 4.165039 3.063029 4.511037 3.858814 2.407592 2.500239 1.565979 0.000000 1.835698 4.041102 2.883360 2.882290 2.926188 4.076634 3.527283 4.607060 1.573018 2.450009 0.000000 4.052747 1.826193 2.884547 2.879682 4.079526 2.922590 3.509487 3.261272 2.470371 1.581419 2.276619 0.000000 2.905282 2.894200 1.844706 1.863266 4.023512 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4.695733 5.839041 2.095158 4.153321 2.211859 3.180137 3.484959 4.455199 4.627343 1.101336 4.041851 4.580822 3.067787 2.376694 3.685514 0.000000 3.387743 5.735381 5.505926 5.189695 2.960997 4.700887 2.098973 4.271864 2.233766 3.280726 2.725739 3.995506 4.145048 1.101266 2.726280 3.543899 3.165519 2.947384 4.186887 1.800808 0.000000 0.3171510 0.2908158 0.2543881 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= 217 217 217 217 217 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 9045 NPrTT= 42558 LenC2= 7677 LenP2D= 23477. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.21D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 216 216 216 216 216 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -3254.75135835337 -3254.14313568484 0.608222668527 -3254.81700263116 -0.673866946320 -3254.85452288718 -0.037520256013 -3254.93792692030 -0.083404033124 -3254.95788667848 -0.019959758180 -3254.95958906276 -0.001702384284 -3254.96006837430 -0.000479311537 -3254.96007534994 -0.000006975637 -3254.96007743393 -0.000002083991 -3254.96034768924 -0.000270255316 -3254.96034736232 0.000000326921 -3254.96034775879 -0.000000396470 -3254.96034843254 -0.000000673746 -3254.96034846176 -0.000000029223 -3254.96034846528 -0.000000003519 -3254.96034846552 -0.000000000236 -3254.96034846553 -0.000000000007 -3254.96034846548 0.000000000050 -3254.96034847 19 3.246410652439e+03 -1.227241419074e+04 3.491449107554e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022686. IVT= 174532 IEndB= 174532 NGot= 402653184 MDV= 73478927 LenX= 73478927 LenY= 73427410 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.28401129e-01 -1.10863006e+00 8.11474112e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 17 17 17 17 17 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 -0.024992612 -0.028800635 0.004906452 0.003913139 0.036338746 0.000415625 -0.014095127 0.005494464 -0.014418545 -0.001629054 0.002314363 0.026580734 -0.002833698 -0.029550798 -0.029080149 0.017020377 0.017463575 -0.030384114 0.026237662 -0.013275297 -0.015258927 0.025284860 0.016119425 -0.007991766 -0.016637459 0.004743750 0.012744767 -0.011439614 -0.010797269 0.011738673 0.012161700 0.010787135 0.004087859 0.001046633 -0.008307709 0.003899411 0.013841191 -0.007188558 -0.005527302 -0.008935761 -0.025709861 0.004776823 -0.002993214 0.004116274 0.020168258 -0.001798534 0.002765321 0.016366931 -0.006059689 0.020233757 -0.001385946 -0.006625689 0.000660031 0.000390406 -0.002624392 0.009079165 -0.000065390 0.001283600 -0.003505239 0.004269082 -0.000124317 -0.002980642 -0.006232883 0.036338746 0.014306571 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -3254.98308030725 -3254.98311551941 -0.000035212155 -3254.98311088028 0.000004639131 -3254.98311690615 -0.000006025872 -3254.98311696470 -0.000000058546 -3254.98311697652 -0.000000011824 -3254.98311697793 -0.000000001412 -3254.98311697820 -0.000000000269 -3254.98311697822 -0.000000000018 -3254.98311697821 0.000000000010 -3254.98311698 10 3.245066319476e+03 -1.216694044819e+04 3.439570610788e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022686. IVT= 174532 IEndB= 174532 NGot= 402653184 MDV= 73478927 LenX= 73478927 LenY= 73427410 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 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 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 V V V V -100.755707 -100.751187 -100.743330 -100.738804 -100.737953 -100.733666 -18.832580 -18.787330 -10.076563 -10.057390 -10.048288 -10.046595 -10.018929 -10.018428 -9.995267 -9.981777 -9.980320 -9.234381 -9.229814 -9.222113 -9.217576 -9.216632 -9.212426 -7.060697 -7.056277 -7.048453 -7.046385 -7.045385 -7.043953 -7.043473 -7.041737 -7.040726 -7.039075 -7.033862 -7.033740 -7.029320 -7.029030 -7.028054 -7.028039 -7.023945 -7.023786 -1.033601 -0.969232 -0.930838 -0.852781 -0.840120 -0.818808 -0.810469 -0.791052 -0.784860 -0.749385 -0.714408 -0.673267 -0.657820 -0.591211 -0.559261 -0.550141 -0.523012 -0.505611 -0.499510 -0.483392 -0.451535 -0.444859 -0.441609 -0.433373 -0.426854 -0.409359 -0.406881 -0.401859 -0.386534 -0.378850 -0.367993 -0.355957 -0.335306 -0.331126 -0.322825 -0.314440 -0.309982 -0.307101 -0.303487 -0.298108 -0.297321 -0.290377 -0.289736 -0.288915 -0.278810 -0.253644 -0.249750 -0.112862 -0.094030 -0.084403 -0.067536 -0.058729 -0.034776 -0.028630 -0.020667 0.006036 0.040662 0.049104 0.073985 0.092277 0.104390 0.106340 0.121239 0.125653 0.147852 0.168418 0.177558 0.180957 0.203526 0.215553 0.222580 0.239216 0.251116 0.263448 0.278261 0.282934 0.304712 0.313141 0.316167 0.324641 0.336162 0.356848 0.358878 0.366844 0.382155 0.383915 0.396455 0.409181 0.414567 0.420110 0.447810 0.455110 0.462393 0.476715 0.485449 0.496368 0.521136 0.529983 0.551575 0.578619 0.599545 0.608469 0.610638 0.629864 0.637559 0.658661 0.662303 0.672981 0.687658 0.697888 0.703913 0.713891 0.728131 0.733100 0.751399 0.752338 0.768010 0.774053 0.785458 0.790772 0.819682 0.850945 0.870886 0.892389 0.918734 0.938026 0.959413 0.978464 0.986225 0.997153 1.009933 1.046305 1.054850 1.101113 1.122415 1.142094 1.175454 1.199618 1.241163 1.276176 1.323203 1.464027 1.651991 1.720241 5.802041 5.819698 5.836083 5.837814 5.843899 5.855064 5.858262 5.861312 5.867139 5.875231 5.880354 5.888695 5.901736 5.902971 5.910889 5.921775 5.930157 5.933129 8.669556 8.705494 8.758067 8.902414 8.921175 8.934098 22.293950 22.424394 22.463115 22.479588 22.550534 22.574182 22.586495 22.631083 22.668425 41.472840 41.525301 217.555110 217.593627 217.656359 217.830852 217.845633 217.869513 137.016788 137.016780 137.016821 137.016834 137.016849 137.016808 29.115711 29.116553 15.959319 15.956039 15.958792 15.958499 15.953830 15.955325 15.957969 15.955450 15.956403 21.398745 21.398807 21.398384 21.398523 21.398499 21.398547 20.478750 20.478575 20.478796 20.498093 20.499106 20.478755 20.478250 20.498328 20.499275 20.478383 20.497647 20.498151 20.498001 20.498278 20.498394 20.498465 20.498306 20.498464 2.460879 2.723903 1.564438 2.454576 2.459238 2.521322 2.929215 2.736058 2.962661 2.170535 1.977201 2.281310 2.202528 1.705295 1.918357 1.726326 1.848936 1.699399 1.491584 1.748798 1.485585 1.884219 1.883604 1.732561 1.903391 2.033673 2.108189 1.887516 2.152084 1.640256 1.777430 1.625747 2.316010 2.268992 2.298791 2.390842 2.379074 2.367311 2.379269 2.424051 2.455515 2.531653 2.528771 2.363981 2.337322 2.265265 2.341209 2.818590 1.872446 2.392864 2.829242 2.660956 2.754226 2.863601 3.023154 2.053770 1.746841 2.029631 1.628651 1.525114 1.802162 2.127373 1.597448 1.963095 1.863708 1.725304 1.995801 1.493049 1.854911 1.841841 1.732717 2.058598 1.785980 1.963102 2.306643 1.882691 1.959173 2.197541 2.148473 1.865619 2.149228 1.912480 2.049336 1.925798 2.014943 2.169675 2.308987 1.952789 2.193859 2.152179 2.089662 2.561430 2.555613 2.378344 2.637554 2.870096 2.368790 2.569821 2.684853 3.060720 2.501804 2.952518 2.955978 2.944210 3.070644 3.101396 2.949069 2.764453 3.016826 3.048705 3.057290 3.034287 2.851958 2.982422 3.202835 3.115732 3.053687 3.141294 2.889293 2.902968 2.957961 2.930318 2.952851 3.006251 3.168654 3.101989 3.231165 3.151822 3.300197 3.523705 3.551094 3.108153 3.128694 3.320126 2.936953 3.858277 3.539908 3.440304 4.019377 3.540950 3.769151 3.278731 5.111684 5.315743 16.523498 16.524468 16.525734 16.543189 16.545688 16.517798 16.545064 16.554541 16.547855 16.535460 16.554710 16.559495 16.533904 16.518367 16.542563 16.517511 16.501203 16.530727 34.805070 34.816395 34.846792 34.961819 34.952794 34.981724 57.406963 57.401106 57.409950 57.413542 57.399481 57.403715 57.384013 57.381825 57.393363 105.848058 105.840883 561.792774 561.838894 561.900923 562.102817 562.112615 562.144650 3.245066319476D+03 PT1506.500S 2017-07-21T14:04:05.000+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 Cl Cl Cl Cl Cl Cl O O C C C C C C C C C H H H H 0.115106 0.134781 0.171617 0.147367 0.117314 0.138122 -0.150463 -0.175215 -0.133577 -0.287749 -0.241380 -0.207462 -0.557328 -0.378534 -0.038454 -0.051637 0.196154 0.344482 0.354668 0.246352 0.255836 0.00000 -100.73367 -18.83258 -18.78733 -10.07656 -10.05739 -10.04829 -10.04659 -10.01893 -10.01843 -9.99527 -9.98178 -9.98032 -9.23438 -9.22981 -9.22211 -9.21758 -9.21663 -9.21243 -7.06070 -7.05628 -7.04845 -7.04639 -7.04538 -7.04395 -7.04347 -7.04174 -7.04073 -7.03907 -7.03386 -7.03374 -7.02932 -7.02903 -7.02805 -7.02804 -7.02395 -7.02379 -1.03360 -0.96923 -0.93084 -0.85278 -0.84012 -0.81881 -0.81047 -0.79105 -0.78486 -0.74939 -0.71441 -0.67327 -0.65782 -0.59121 -0.55926 -0.55014 -0.52301 -0.50561 -0.49951 -0.48339 -0.45154 -0.44486 -0.44161 -0.43337 -0.42685 -0.40936 -0.40688 -0.40186 -0.38653 -0.37885 -0.36799 -0.35596 -0.33531 -0.33113 -0.32283 -0.31444 -0.30998 -0.30710 -0.30349 -0.29811 -0.29732 -0.29038 -0.28974 -0.28892 -0.27881 -0.25364 -0.24975 -0.11286 -0.09403 -0.08440 -0.06754 -0.05873 -0.03478 -0.02863 -0.02067 0.00604 0.04066 0.04910 0.07399 0.09228 0.10439 0.10634 0.12124 0.12565 0.14785 0.16842 0.17756 0.18096 0.20353 0.21555 0.22258 0.23922 0.25112 0.26345 0.27826 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-0.02945 0.21186 0.03980 0.21555 -0.13313 -0.33031 -0.38771 0.49606 0.77665 -0.79589 -0.36018 -1.26394 0.73061 -0.29857 0.84276 -0.02859 -0.16934 -0.08547 -0.63263 0.25100 0.46019 -0.21492 2.45823 -0.19765 1.81173 0.17589 0.85405 0.25584 0.27607 -0.03316 -0.02159 0.19612 -0.02352 -0.00017 -0.01411 0.05377 -0.12017 -0.05357 -0.04259 0.02944 -0.01198 -0.02509 0.02622 0.00975 -0.02308 -0.05396 -0.01543 -0.00905 0.05415 -0.05582 -0.06054 -0.05860 -0.09252 -0.06045 -0.05252 0.07386 -0.07203 -0.02303 -0.08033 -0.05115 0.05910 0.05205 -0.10644 0.02353 -0.06915 0.02517 -0.02289 -0.01094 -0.01113 -0.01888 0.01288 -0.01097 0.01544 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74385 1.22399 0.97511 1.00957 1.09546 0.91718 1.79271 1.79145 1.80286 0.22807 0.22820 0.22702 0.79629 0.78020 0.92828 0.73847 0.71747 0.92540 0.74386 1.22398 0.97522 1.00932 1.09868 0.91394 1.80320 1.78025 1.80347 0.22690 0.22920 0.22685 0.93351 0.63651 0.93742 0.93337 0.49051 0.92840 0.74387 1.22396 0.97518 1.00987 1.10031 0.90040 1.78888 1.80107 1.79668 0.22848 0.22716 0.22765 0.74671 0.90554 0.84790 0.65438 0.89163 0.78949 0.74386 1.22397 0.97517 1.00986 1.09702 0.90519 1.80205 1.80234 1.78235 0.22705 0.22709 0.22931 0.91788 0.92114 0.65972 0.91483 0.92793 0.52840 0.74386 1.22397 0.97539 1.00862 1.10234 0.91632 1.80271 1.79187 1.79234 0.22706 0.22772 0.22769 0.92565 0.78997 0.79600 0.93102 0.72073 0.71971 0.74386 1.22397 0.97547 1.00847 1.10505 0.91535 1.79783 1.79998 1.78900 0.22736 0.22687 0.22794 0.86431 0.89572 0.75359 0.83860 0.84977 0.65766 1.13247 0.85920 0.96070 0.88483 1.15387 1.00701 1.23526 0.34571 0.17715 0.42963 1.13256 0.85908 0.98393 0.84939 1.15184 1.18177 1.03396 0.29283 0.33551 0.34982 1.17434 0.81401 0.72271 0.57827 0.85076 0.84994 0.91529 0.01815 0.01209 0.20893 1.17432 0.81398 0.72398 0.61546 0.85227 0.86797 0.90686 0.02626 0.08908 0.22003 1.17455 0.81374 0.71059 0.76054 0.82543 0.79558 0.87981 0.09320 0.08723 0.04779 1.17455 0.81376 0.71084 0.75160 0.85216 0.76962 0.87769 0.07191 0.08659 0.06133 1.17483 0.81353 0.71330 0.87662 0.81180 0.86538 0.72465 0.11654 0.13078 0.25185 1.17441 0.81412 0.74622 0.66306 0.75780 0.87123 0.95897 0.08829 0.08870 0.19099 1.17441 0.81390 0.73303 0.63294 0.87368 0.85959 0.81902 0.16657 -0.05491 -0.02083 1.17441 0.81388 0.73344 0.65568 0.85014 0.89034 0.81126 0.14768 -0.03464 -0.01533 1.17463 0.81388 0.80383 0.25707 0.88789 0.79700 0.75420 0.11741 0.04780 0.14916 0.51089 0.14225 0.50559 0.13856 0.51405 0.23906 0.51109 0.23439 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl Cl Cl Cl Cl O O C C C C C C C C C H H H H 0.078443 0.105412 0.140856 0.104851 0.077038 0.099197 -0.185816 -0.170692 -0.144493 -0.290201 -0.188465 -0.170041 -0.479288 -0.353769 0.002580 -0.026868 0.197127 0.346862 0.355852 0.246889 0.254525 0.00000 -6.46821557e-01 -1.05582210e+00 7.86418291e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6441 -2.6836 1.9989 3.7283 -157.3890 -136.7767 -131.2757 -3.8676 3.4045 -2.8701 -15.5752 5.0371 10.5381 -3.8676 3.4045 -2.8701 86.6142 -50.3679 46.6900 47.3334 -19.6657 9.6328 56.0744 -14.5652 14.5634 -3.6334 -2639.4393 -2070.9138 -1734.0775 -78.7493 115.2054 -63.4873 -56.2796 97.1235 -52.9083 -784.0330 -692.0086 -629.2827 -35.0480 42.2747 -15.4099 0 -3254.983117 6.301E-9 1.776E-4 -11.5798013,3.7449799,7.8348214,-2.8754949,2.5311801,-2.1338811 C01 [X(C9H4Cl6O2)] -0.6468216 -1.0558221 0.7864183 @ 0.000158876 0.000182987 -0.000051312 -0.000028182 -0.000138388 -0.000000238 0.000161559 -0.000071245 -0.000012148 0.000008475 -0.000039160 0.000046652 0.000009383 0.000264012 0.000223008 -0.000101377 -0.000085333 0.000179213 -0.000016602 -0.000032764 0.000218819 0.000310429 0.000176626 0.000098111 -0.000058886 -0.000114677 0.000042439 0.000147846 0.000037726 -0.000079619 -0.000309810 -0.000414337 0.000201024 0.000219824 0.000409711 0.000104348 -0.000232980 0.000072715 -0.000058784 0.000148901 0.000194955 0.000005348 -0.000141416 -0.000324557 -0.000347785 0.000208039 0.000205450 -0.000237345 -0.000411395 -0.000079371 -0.000453492 -0.000007910 0.000001586 0.000039113 -0.000001970 -0.000036557 0.000087592 -0.000060793 -0.000118652 0.000040029 -0.000002011 -0.000090727 -0.000044972 352.8130999999999 AuxInfo=1/0/N:14,9,10,15,16,17,11,12,13,5,6,1,2,3,4,8,7/E:(14,15)/CRV:4.3,5.3,6.3,16.1/rA:21ClClClClClClOO1CCCCCCC3C3C3HHHH/rB:;;;;;;;;s9;s1s9;s2s10;s3s4s11s12;s7s9;s5s11;s6s12s15;s7s8s10;s9;s10;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000145710 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H4Cl6O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 352.8130999999999 0 1 AuxInfo=1/0/N:14,9,10,15,16,17,11,12,13,5,6,1,2,3,4,8,7/E:(14,15)/CRV:4.3,5.3,6.3,16.1/rA:21ClClClClClClOO1CCCCCCC3C3C3HHHH/rB:;;;;;;;;s9;s1s9;s2s10;s3s4s11s12;s7s9;s5s11;s6s12s15;s7s8s10;s9;s10;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29626.inp" -scrdir="/scratch/" chk=000145710-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000145710 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 35 35 35 35 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 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 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000646 0.000202 0.026159 0.005274 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.230905e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2227.3204415205 226 496 226 88 88 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 21 21 21 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 0 352.8130999999999 AuxInfo=1/0/N:14,9,10,15,16,17,11,12,13,5,6,1,2,3,4,8,7/E:(14,15)/CRV:4.3,5.3,6.3,16.1/rA:21ClClClClClClOO1CCCCCCC3C3C3HHHH/rB:;;;;;;;;s9;s1s9;s2s10;s3s4s11s12;s7s9;s5s11;s6s12s15;s7s8s10;s9;s10;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.721333 0.000000 3.566611 3.559417 0.000000 3.627492 3.602342 2.990065 0.000000 3.395060 5.644287 4.366805 5.715363 0.000000 5.642782 3.401143 4.359918 5.708473 3.548556 0.000000 4.877115 4.840751 5.949329 5.255220 4.217649 4.199389 0.000000 6.333325 3.667964 6.130531 5.441062 5.548530 3.783713 2.322421 0.000000 2.854860 4.145466 4.163945 3.059264 3.859382 4.533109 2.446450 3.691659 0.000000 4.136168 2.867872 4.165040 3.063030 4.511036 3.858814 2.407592 2.500238 1.565979 0.000000 1.835698 4.041102 2.883360 2.882290 2.926188 4.076634 3.527283 4.607060 1.573018 2.450010 0.000000 4.052747 1.826193 2.884547 2.879683 4.079525 2.922590 3.509488 3.261272 2.470371 1.581419 2.276620 0.000000 2.905281 2.894200 1.844706 1.863266 4.023511 4.019805 4.357464 4.671278 2.424234 2.423510 1.574372 1.576990 0.000000 3.616869 5.193504 5.436443 4.605259 3.747147 4.766406 1.491022 3.577343 1.550428 2.477987 2.651240 3.546692 3.826275 0.000000 2.861077 3.992859 3.128827 4.110247 1.772142 2.819643 3.403358 4.347184 2.526879 2.905696 1.534244 2.334061 2.369440 2.988567 0.000000 4.000225 2.860713 3.128380 4.111863 2.822377 1.765023 3.397089 3.549456 2.929480 2.525234 2.337826 1.536757 2.372601 3.504447 1.361182 0.000000 5.156050 3.602111 5.392475 4.599492 4.685096 3.683676 1.412433 1.236326 2.481267 1.537891 3.496954 2.614371 3.792213 2.404658 3.426851 2.923876 0.000000 2.909888 4.703446 4.537455 2.749776 4.744687 5.571866 3.251247 4.432673 1.099590 2.226581 2.186573 3.203252 2.807169 2.208570 3.472101 3.919960 3.273300 0.000000 4.749889 2.911994 4.585382 2.814647 5.570762 4.729110 3.180022 2.844853 2.248631 1.100668 3.226406 2.202734 2.854019 3.251129 3.919980 3.475330 2.180591 2.425019 0.000000 4.124397 6.024522 6.303731 5.064037 4.695733 5.839041 2.095158 4.153321 2.211860 3.180138 3.484960 4.455200 4.627343 1.101337 4.041851 4.580823 3.067786 2.376693 3.685514 0.000000 3.387744 5.735381 5.505927 5.189694 2.960998 4.700888 2.098972 4.271863 2.233767 3.280726 2.725739 3.995506 4.145048 1.101265 2.726281 3.543900 3.165518 2.947384 4.186886 1.800807 0.000000 C9H4Cl6O2 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 0 352.8130999999999 AuxInfo=1/0/N:14,9,10,15,16,17,11,12,13,5,6,1,2,3,4,8,7/E:(14,15)/CRV:4.3,5.3,6.3,16.1/rA:21ClClClClClClOO1CCCCCCC3C3C3HHHH/rB:;;;;;;;;s9;s1s9;s2s10;s3s4s11s12;s7s9;s5s11;s6s12s15;s7s8s10;s9;s10;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.3171510 0.2908159 0.2543881 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= 9045 NPrTT= 42558 LenC2= 7677 LenP2D= 23477. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.21D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 216 217 218 218 218 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -3254.78205189857 -3254.18422740924 0.597824489332 -3254.84550792669 -0.661280517453 -3254.85606772576 -0.010559799067 -3254.95425178217 -0.098184056418 -3254.97938251959 -0.025130737417 -3254.98208033667 -0.002697817076 -3254.98275810383 -0.000677767162 -3254.98277392945 -0.000015825625 -3254.98277859439 -0.000004664931 -3254.98308454536 -0.000305950976 -3254.98307856287 0.000005982494 -3254.98308555483 -0.000006991962 -3254.98308551974 0.000000035088 -3254.98308566023 -0.000000140488 -3254.98308567686 -0.000000016633 -3254.98308567737 -0.000000000506 -3254.98308567728 0.000000000087 -3254.98308567728 -0.000000000002 -3254.98308567742 -0.000000000140 -3254.98308568 20 3.245066396606e+03 -1.216694067167e+04 3.439570747865e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023046. IVT= 174892 IEndB= 174892 NGot= 939524096 MDV= 610349479 LenX= 610349479 LenY= 610297962 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= 25651 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334854915. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.84D-14 1.52D-09 XBig12= 2.33D+02 4.62D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.84D-14 1.52D-09 XBig12= 7.09D+01 1.42D+00. 63 vectors produced by pass 2 Test12= 1.84D-14 1.52D-09 XBig12= 6.13D-01 1.56D-01. 63 vectors produced by pass 3 Test12= 1.84D-14 1.52D-09 XBig12= 1.44D-03 3.33D-03. 63 vectors produced by pass 4 Test12= 1.84D-14 1.52D-09 XBig12= 9.41D-07 7.88D-05. 23 vectors produced by pass 5 Test12= 1.84D-14 1.52D-09 XBig12= 1.86D-10 1.38D-06. 3 vectors produced by pass 6 Test12= 1.84D-14 1.52D-09 XBig12= 4.48D-14 2.98D-08. 1 vectors produced by pass 7 Test12= 1.84D-14 1.52D-09 XBig12= 1.55D-16 1.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 342 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.260 -14.225 155.128 10.748 1.075 133.808 291.141 -56.517 298.709 35.854 3.055 238.439 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1643.800S 2017-07-21T14:11:04.000+02:00 -100.75571 -100.75119 -100.74333 -100.73880 -100.73796 -100.73367 -18.83256 -18.78733 -10.07656 -10.05738 -10.04829 -10.04659 -10.01893 -10.01843 -9.99527 -9.98177 -9.98032 -9.23438 -9.22981 -9.22211 -9.21757 -9.21664 -9.21243 -7.06070 -7.05628 -7.04845 -7.04639 -7.04539 -7.04395 -7.04348 -7.04174 -7.04072 -7.03907 -7.03386 -7.03374 -7.02932 -7.02903 -7.02806 -7.02805 -7.02395 -7.02379 -1.03360 -0.96923 -0.93084 -0.85278 -0.84012 -0.81881 -0.81047 -0.79105 -0.78486 -0.74939 -0.71441 -0.67327 -0.65782 -0.59121 -0.55926 -0.55014 -0.52301 -0.50561 -0.49951 -0.48339 -0.45154 -0.44486 -0.44161 -0.43337 -0.42685 -0.40936 -0.40688 -0.40186 -0.38653 -0.37885 -0.36799 -0.35596 -0.33530 -0.33112 -0.32282 -0.31444 -0.30998 -0.30710 -0.30349 -0.29810 -0.29732 -0.29038 -0.28974 -0.28892 -0.27880 -0.25364 -0.24975 -0.11286 -0.09403 -0.08440 -0.06754 -0.05873 -0.03478 -0.02863 -0.02067 0.00605 0.04068 0.04910 0.07399 0.09227 0.10441 0.10634 0.12123 0.12565 0.14783 0.16841 0.17755 0.18098 0.20353 0.21561 0.22267 0.23920 0.25110 0.26343 0.27831 0.28294 0.30471 0.31311 0.31616 0.32468 0.33614 0.35685 0.35887 0.36683 0.38218 0.38392 0.39645 0.40919 0.41457 0.42013 0.44781 0.45510 0.46239 0.47670 0.48545 0.49639 0.52113 0.52999 0.55158 0.57862 0.59956 0.60846 0.61062 0.62985 0.63757 0.65864 0.66229 0.67298 0.68766 0.69786 0.70391 0.71389 0.72813 0.73310 0.75138 0.75232 0.76798 0.77404 0.78546 0.79077 0.81969 0.85095 0.87089 0.89239 0.91874 0.93801 0.95942 0.97846 0.98623 0.99716 1.00995 1.04630 1.05485 1.10110 1.12243 1.14214 1.17546 1.19959 1.24118 1.27615 1.32324 1.46403 1.65199 1.72026 5.80205 5.81970 5.83607 5.83782 5.84390 5.85506 5.85826 5.86132 5.86716 5.87524 5.88036 5.88870 5.90175 5.90299 5.91089 5.92177 5.93017 5.93313 8.66956 8.70549 8.75806 8.90242 8.92118 8.93410 22.29395 22.42440 22.46312 22.47959 22.55054 22.57418 22.58649 22.63108 22.66842 41.47285 41.52530 217.55511 217.59363 217.65635 217.83085 217.84563 217.86951 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 Cl Cl Cl Cl Cl Cl O O C C C C C C C C C H H H H 0.078417 0.105512 0.140872 0.104842 0.077068 0.099186 -0.185951 -0.170694 -0.144621 -0.290088 -0.188418 -0.170175 -0.479302 -0.353463 0.002419 -0.026801 0.197181 0.346869 0.355849 0.246819 0.254479 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 17 Cl Cl Cl Cl Cl Cl O O C C C C C C C C C 0.078417 0.105512 0.140872 0.104842 0.077068 0.099186 -0.185951 -0.170694 0.202249 0.065760 -0.188418 -0.170175 -0.479302 0.147835 0.002419 -0.026801 0.197181 0.00000 -1.13038387e+00 5.25859490e-01 -7.73169883e-01 1.55260221e+02 -1.42249682e+01 1.55128298e+02 1.07475232e+01 1.07457385e+00 1.33807852e+02 -9.3158 -3.2671 -0.0020 -0.0017 0.0010 3.1749 59.0131 77.2961 92.0883 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 58.9801 77.2827 92.0835 103.1274 117.6931 130.0954 141.5232 148.3505 154.3059 158.9489 169.8053 198.1545 233.8974 271.1211 311.3523 319.7960 348.6671 349.6071 368.1888 448.8752 496.8822 501.7298 589.6687 598.8553 632.6373 654.9491 663.8211 714.4832 737.9132 788.7968 841.2712 852.4491 879.8883 905.6907 942.8326 954.5483 996.0820 1015.2591 1040.9424 1064.9843 1083.6819 1093.0619 1108.1580 1145.7176 1186.6089 1205.1087 1242.4762 1259.0316 1310.6538 1345.6662 1482.4009 1599.6407 1708.9331 3045.2111 3080.9968 3091.2097 3113.7758 11.6229 21.1233 22.3753 16.0986 21.6147 18.1011 18.5697 21.5833 28.6870 7.9000 17.8775 6.8611 9.4565 12.8955 15.0945 10.2436 26.4840 12.6598 15.9636 6.5884 6.9652 8.6689 9.0762 11.0061 10.1695 8.4570 9.9410 6.4305 6.8200 7.6818 7.9596 7.4235 6.1287 3.8105 3.3581 5.8766 5.0120 4.2532 8.3698 3.8532 3.0122 4.0193 4.2615 4.3685 1.2216 1.6878 1.4853 1.4883 1.4292 1.3028 1.0810 12.0116 12.8548 1.0587 1.0857 1.0880 1.1082 0.0238 0.0743 0.1118 0.1009 0.1764 0.1805 0.2191 0.2799 0.4024 0.1176 0.3037 0.1587 0.3048 0.5585 0.8621 0.6172 1.8970 0.9117 1.2750 0.7821 1.0132 1.2857 1.8594 2.3256 2.3980 2.1374 2.5810 1.9341 2.1880 2.8161 3.3191 3.1783 2.7956 1.8416 1.7588 3.1548 2.9299 2.5830 5.3434 2.5749 2.0842 2.8294 3.0833 3.3786 1.0134 1.4442 1.3510 1.3900 1.4465 1.3900 1.3996 18.1091 22.1190 5.7842 6.0724 6.1254 6.3308 3.4133 0.4793 1.3515 1.0984 0.3088 0.7303 0.4751 0.4860 0.1150 2.7958 1.6372 0.0345 1.8253 0.5382 0.6202 4.1951 0.9055 2.0368 3.0573 6.0382 17.1728 8.9093 11.8184 13.2069 24.5919 27.2827 9.9148 39.1355 50.2211 17.7515 41.0079 13.1360 2.6844 35.2404 25.5341 19.1177 3.9232 33.1427 66.1294 35.6256 1.3392 46.4004 107.3900 17.0365 7.2615 6.9476 44.9672 13.7582 2.8780 2.5225 12.5633 53.5576 272.7282 26.3082 1.2880 0.5243 8.3847 17 17 17 17 17 17 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 0.01 0.00 0.05 -0.04 -0.07 -0.07 0.00 0.00 0.01 -0.02 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