Gaussian 09 GINC-KIMIK2125 CBGUSER 000088517 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 357.8719399999999 0 1 AuxInfo=1/0/N:8,9,10,6,7,5,1,2,4,3/E:(1,2)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1/rA:12IIO1O1C3C3C3C3C3C3HH/rB:;;;s3;s1s5;s2s5;s6;s7;s4s8s9;s8;s9;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20527.inp" -scrdir="/scratch/" chk=000088517.chk nprocshared=8 mem=31GB #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 000088517 1 2 3 4 5 6 7 8 9 10 11 12 127 127 16 16 12 12 12 12 12 12 1 1 126.9004000 126.9004000 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 5 5 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 3 4 5 5 6 7 8 8 9 9 6 7 5 10 6 7 8 9 10 11 10 12 2.0619 2.0619 1.2279 1.2262 1.4924 1.4925 1.3374 1.3375 1.4748 1.0857 1.4747 1.0857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 1 1 5 2 2 5 6 6 10 7 7 10 4 4 8 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 6 7 7 5 8 8 5 9 9 10 11 11 10 12 12 8 9 9 121.4439 121.4481 117.1079 118.4337 120.6291 120.9373 118.4338 120.6395 120.9266 121.7243 122.1376 116.1381 121.7345 122.1255 116.14 121.2129 121.2177 117.5694 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 7 7 3 3 6 6 1 1 5 5 2 2 5 5 6 6 11 11 7 7 12 12 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 1 8 1 8 2 9 2 9 10 11 10 11 10 12 10 12 4 9 4 9 4 8 4 8 -0.0145 179.9833 -179.9507 0.0472 0.0006 -179.9983 179.9368 -0.0622 179.9846 -0.0041 -0.0132 179.9981 -179.9563 -0.0019 0.0426 179.9971 -179.9455 -0.0089 0.0439 179.9805 179.9302 -0.0064 -0.0269 -179.9635 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 64 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 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= 1953 NPrTT= 9777 LenC2= 1909 LenP2D= 7237. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 106 RedAO= T EigKep= 4.47D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00917 0.01091 0.01637 0.01671 0.02000 0.02005 0.02266 0.02302 0.04447 0.15396 0.15543 0.16000 0.16647 0.19952 0.23473 0.23674 0.25000 0.25000 0.25000 0.25106 0.31011 0.32534 0.32780 0.34854 0.35319 0.35544 0.54213 0.60602 0.73512 0.88620 RFO step: Lambda=-8.91534286D-08. 1 2 0.00017815 0.00000005 0.00000220 0.00000220 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 4.02878 4.02877 2.37718 2.40326 2.85384 2.85385 2.58267 2.58268 2.80984 2.06710 2.80984 2.06711 2.13419 2.13420 2.01480 2.02565 2.12518 2.13235 2.02565 2.12519 2.13235 2.11404 2.14350 2.02565 2.11404 2.14350 2.02565 2.11219 2.11220 2.05880 -0.00003 3.14159 -3.14151 0.00011 0.00003 -3.14159 3.14151 -0.00011 -3.14156 0.00001 0.00001 3.14158 3.14156 0.00000 -0.00001 -3.14157 -3.14144 -0.00014 0.00018 3.14148 3.14144 0.00013 -0.00018 -3.14148 -0.00002 -0.00002 -0.00006 0.00016 0.00002 0.00001 0.00009 0.00009 -0.00004 0.00001 -0.00004 0.00001 -0.00001 -0.00001 0.00002 0.00005 -0.00002 -0.00003 0.00005 -0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00014 0.00017 -0.00003 -0.00004 0.00010 0.00010 -0.00021 -0.00007 -0.00021 -0.00007 -0.00003 -0.00003 0.00009 0.00021 -0.00011 -0.00009 0.00021 -0.00011 -0.00009 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00005 -0.00006 0.00012 0.00012 0.00011 -0.00008 -0.00009 -0.00012 -0.00011 0.00008 0.00009 0.00003 0.00001 0.00004 0.00002 -0.00003 -0.00002 -0.00004 -0.00002 0.00001 0.00002 0.00003 0.00004 -0.00001 -0.00002 -0.00003 -0.00003 -0.00018 -0.00018 0.00005 0.00012 0.00007 0.00007 0.00009 0.00009 -0.00001 0.00008 -0.00001 0.00008 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00003 0.00002 0.00000 -0.00003 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00003 -0.00030 -0.00027 0.00000 0.00002 0.00029 0.00027 0.00000 -0.00002 -0.00018 -0.00005 -0.00021 -0.00007 0.00018 0.00005 0.00020 0.00007 -0.00050 0.00037 -0.00062 0.00025 0.00050 -0.00037 0.00062 -0.00025 -0.00019 -0.00019 -0.00009 0.00029 0.00004 0.00004 0.00019 0.00019 -0.00022 0.00001 -0.00022 0.00001 -0.00005 -0.00005 0.00009 0.00023 -0.00011 -0.00012 0.00023 -0.00011 -0.00012 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00007 -0.00007 0.00014 -0.00018 -0.00016 -0.00009 -0.00007 0.00017 0.00016 0.00008 0.00007 -0.00015 -0.00004 -0.00016 -0.00005 0.00015 0.00003 0.00016 0.00005 -0.00048 0.00039 -0.00059 0.00029 0.00049 -0.00039 0.00059 -0.00028 4.02858 4.02858 2.37710 2.40355 2.85388 2.85388 2.58286 2.58287 2.80962 2.06711 2.80962 2.06712 2.13415 2.13415 2.01489 2.02588 2.12508 2.13223 2.02587 2.12508 2.13223 2.11404 2.14348 2.02566 2.11404 2.14348 2.02566 2.11212 2.11212 2.05894 -0.00020 3.14143 -3.14159 0.00004 0.00020 -3.14143 3.14159 -0.00004 3.14148 -0.00003 -0.00015 3.14153 -3.14148 0.00003 0.00015 -3.14153 3.14126 0.00025 -0.00041 -3.14142 -3.14126 -0.00025 0.00041 3.14142 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000165 0.000033 0.000586 0.000178 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.443690e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 3 4 5 5 6 7 8 8 9 9 6 7 5 10 6 7 8 9 10 11 10 12 2.1319 2.1319 1.258 1.2717 1.5102 1.5102 1.3667 1.3667 1.4869 1.0939 1.4869 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 3 3 6 1 1 5 2 2 5 6 6 10 7 7 10 4 4 8 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 6 7 7 5 8 8 5 9 9 10 11 11 10 12 12 8 9 9 122.2803 122.2804 115.4393 116.0613 121.7641 122.1746 116.061 121.7645 122.1746 121.1256 122.8134 116.061 121.1255 122.8133 116.0612 121.0197 121.0199 117.9604 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 3 3 7 7 3 3 6 6 1 1 5 5 2 2 5 5 6 6 11 11 7 7 12 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 1 8 1 8 2 9 2 9 10 11 10 11 10 12 10 12 4 9 4 9 4 8 4 -0.0015 179.9996 -179.995 0.0061 0.0015 -179.9998 179.995 -0.0063 180.002 0.0004 0.0009 179.9993 -180.0018 -0.0002 -0.0005 -179.9989 180.0087 -0.0078 0.0102 -180.0064 -180.0089 0.0077 -0.0104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 357.8719399999999 AuxInfo=1/0/N:8,9,10,6,7,5,1,2,4,3/E:(1,2)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1/rA:12IIO1O1C3C3C3C3C3C3HH/rB:;;;s3;s1s5;s2s5;s6;s7;s4s8s9;s8;s9;/rC:;;;;;;;;;;;; 0.000000 6.113500 0.000000 3.207380 3.207639 0.000000 5.326875 5.326951 5.334400 0.000000 3.067386 3.067534 1.227900 4.106500 0.000000 2.061903 4.451900 2.376289 3.563155 1.492362 0.000000 4.451921 2.061920 2.376482 3.563158 1.492523 2.546500 0.000000 2.974925 4.926736 3.573813 2.356491 2.463363 1.337449 2.865785 0.000000 4.926586 2.975094 3.573891 2.356404 2.463384 2.865647 1.337458 2.522500 0.000000 4.379562 4.379599 4.108200 1.226200 2.880300 2.457302 2.457292 1.474835 1.474677 0.000000 3.086239 6.010362 4.491482 2.589605 3.468609 2.124196 3.948640 1.085651 3.486166 2.182777 0.000000 6.010234 3.086302 4.491553 2.589572 3.468618 3.948527 2.124096 3.486223 1.085668 2.182670 4.350800 0.000000 0.9644844 0.2056000 0.1694733 -9.99470 -9.95745 -9.95744 -1.02092 -1.01123 -0.82714 -0.77369 -0.69688 -0.67141 -0.65430 -0.58156 -0.56369 -0.50335 -0.46885 -0.43693 -0.42261 -0.41991 -0.40211 -0.39978 -0.38241 -0.36406 -0.33048 -0.31476 -0.26378 -0.26080 -0.25634 -0.25229 -0.24644 -0.23845 -0.17951 -0.08987 -0.08359 -0.06368 -0.05349 0.02717 0.03007 0.03420 0.03888 0.04656 0.05089 0.05787 0.11270 0.12774 0.12898 0.14812 0.18060 0.19686 0.24379 0.25966 0.28145 0.29337 0.30585 0.30776 0.31349 0.33535 0.35564 0.36749 0.36843 0.37650 0.39346 0.39398 0.40924 0.44767 0.46648 0.47047 0.49994 0.51592 0.55423 0.55876 0.62506 0.66952 0.68311 0.69654 0.74093 0.74927 0.76029 0.76707 0.80668 0.83876 0.86321 0.94643 0.94720 0.98333 0.99867 1.07669 1.10123 1.20856 1.23841 1.32213 1.61413 1.72281 12.46133 13.81775 22.21866 22.48374 22.48394 22.53408 22.64529 22.71445 41.49617 41.53606 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 O|O|O|O|O|O|O|O|O|O|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 -18.80501 -18.79554 -10.04151 -10.02590 -9.99472 -9.99470 -9.95745 -9.95744 -1.02092 -1.01123 -0.82714 -0.77369 -0.69688 -0.67141 -0.65430 -0.58156 -0.56369 -0.50335 -0.46885 -0.43693 -0.42261 -0.41991 -0.40211 -0.39978 -0.38241 -0.36406 -0.33048 -0.31476 -0.26378 -0.26080 -0.25634 -0.25229 -0.24644 -0.23845 -0.17951 -0.08987 -0.08359 -0.06368 -0.05349 0.02717 0.03007 0.03420 0.03888 0.04656 0.05089 0.05787 0.11270 0.12774 0.12898 0.14812 0.18060 0.19686 0.24379 0.25966 0.28145 0.29337 0.30585 0.30776 0.31349 0.33535 0.35564 0.36749 0.36843 0.37650 0.39346 0.39398 0.40924 0.44767 0.46648 0.47047 0.49994 0.51592 0.55423 0.55876 0.62506 0.66952 0.68311 0.69654 0.74093 0.74927 0.76029 0.76707 0.80668 0.83876 0.86321 0.94643 0.94720 0.98333 0.99867 1.07669 1.10123 1.20856 1.23841 1.32213 1.61413 1.72281 12.46133 13.81775 22.21866 22.48374 22.48394 22.53408 22.64529 22.71445 41.49617 41.53606 0.00001 0.00002 -0.00002 -0.00008 -0.00015 0.00011 0.00001 -0.00011 0.00960 -0.00032 0.05893 0.13780 0.26179 0.28519 -0.19772 -0.18667 0.13534 -0.00059 0.04095 -0.00006 -0.08890 -0.10380 0.02830 0.00013 0.06538 -0.06362 -0.00002 0.00000 0.00081 0.00262 -0.00001 -0.01164 -0.00001 -0.00357 0.00001 -0.13232 -0.00012 -0.14149 0.00005 0.00001 -0.00009 -0.01971 -0.02034 0.00001 0.01831 0.00005 -0.03796 0.00639 -0.03809 0.01384 -0.07532 0.01369 0.00001 0.09062 -0.02859 -0.01151 0.00000 0.00002 0.01188 -0.03631 -0.00007 -0.03089 0.00037 0.03132 -0.09585 -0.02493 -0.09698 0.00031 -0.08318 0.09401 -0.05702 0.06231 0.04254 -0.02256 -0.02944 0.01295 0.00001 -0.00274 -0.00002 -0.00001 0.00001 0.00963 -0.00178 0.00209 0.00625 -0.04549 0.04526 -0.00810 0.00878 -0.03203 -0.03196 0.03179 0.03068 0.00240 0.00383 -0.01472 -1.32069 1.35786 0.03877 0.03936 0.05252 0.00421 -0.03101 0.01443 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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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S 1.03620 0.96679 0.77775 1.00832 1.04778 0.36883 0.68652 0.81383 0.01634 0.02034 0.01965 1.03620 0.96680 0.77757 1.00849 1.04778 0.36858 0.68676 0.81381 0.01632 0.02035 0.01964 1.13254 0.85907 0.98330 0.86016 1.36675 1.08433 0.91877 0.42021 0.17438 0.32340 1.13252 0.85912 0.98143 0.84945 1.36340 1.08609 0.92554 0.44042 0.19236 0.33094 1.17453 0.81379 0.79578 0.31469 0.91688 0.88270 0.71157 -0.27752 0.10448 0.12816 1.17453 0.81385 0.74890 0.71008 0.82849 0.94292 0.78369 0.03718 0.13200 0.29752 1.17453 0.81385 0.74889 0.71017 0.82841 0.94295 0.78364 0.03719 0.13206 0.29751 1.17440 0.81391 0.76297 0.52828 0.94166 0.93814 0.74210 0.14400 -0.00041 0.18327 1.17440 0.81391 0.76297 0.52820 0.94164 0.93819 0.74215 0.14380 -0.00029 0.18329 1.17451 0.81391 0.79855 0.29226 0.93313 0.87762 0.71645 -0.02225 0.06050 0.16949 0.51047 0.19803 0.51046 0.19806 -0.0007 -0.2721 -0.0007 0.2721 -73.5414 -99.9667 -85.1849 0.0057 -0.0005 0.0067 12.6895 -13.7357 1.0461 0.0057 -0.0005 0.0067 0.0126 -93.8731 -0.0833 0.0121 -22.1701 0.0011 0.0122 -39.4237 -0.0321 -0.0023 -2328.6946 -1453.8366 -119.8942 -0.2094 0.0084 -0.0790 -0.0418 0.0243 -0.1135 -566.4230 -467.5816 -227.4286 0.0291 0.0034 -0.0710 0 0 0 0 0 0 0 0 0 0 0 0 357.8719399999999 AuxInfo=1/0/N:8,9,10,6,7,5,1,2,4,3/E:(1,2)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1/rA:12IIO1O1C3C3C3C3C3C3HH/rB:;;;s3;s1s5;s2s5;s6;s7;s4s8s9;s8;s9;/rC:;;;;;;;;;;;; 0.000000 6.182933 0.000000 3.232833 3.232827 0.000000 5.479101 5.479106 5.469179 0.000000 3.107216 3.107211 1.257952 4.211227 0.000000 2.131936 4.509283 2.427399 3.636220 1.510187 0.000000 4.509290 2.131934 2.427404 3.636221 1.510191 2.553564 0.000000 3.079072 5.023742 3.660150 2.403577 2.519253 1.366693 2.894072 0.000000 5.023747 3.079075 3.660155 2.403578 2.519257 2.894073 1.366694 2.548518 0.000000 4.486872 4.486872 4.197429 1.271750 2.939477 2.485883 2.485883 1.486902 1.486902 0.000000 3.208620 6.116150 4.583972 2.625033 3.530881 2.164407 3.985221 1.093864 3.517349 2.199210 0.000000 6.116155 3.208626 4.583977 2.625039 3.530885 3.985223 2.164407 3.517351 1.093865 2.199212 4.384983 0.000000 0.8962095 0.2010739 0.1642277 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 105 105 105 105 105 MxSgAt= 12 MxSgA2= 12. 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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= 1953 NPrTT= 9777 LenC2= 1909 LenP2D= 7196. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 106 RedAO= T EigKep= 5.40D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 104 104 104 104 104 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 1 1 -402.439976544612 -401.756571868651 0.683404675961 -402.268380059770 -0.511808191119 -402.497373276097 -0.228993216328 -402.536007710332 -0.038634434234 -402.596752924750 -0.060745214418 -402.603377129239 -0.006624204489 -402.603638330973 -0.000261201734 -402.603692221718 -0.000053890746 -402.603693213974 -0.000000992255 -402.603693593916 -0.000000379943 -402.603693620293 -0.000000026376 -402.603693621787 -0.000000001495 -402.603693621921 -0.000000000133 -402.603693621938 -0.000000000018 -402.603693621936 0.000000000002 -402.603693622 16 3.855782043214e+02 -1.765604159155e+03 5.602194697497e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17064484. IVT= 53766 IEndB= 53766 NGot= 4160749568 MDV= 4144612847 LenX= 4144612847 LenY= 4144601170 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -2.81831681e-04 -1.07037918e-01 -2.73824042e-04 1 2 3 4 5 6 7 8 9 10 11 12 53 53 8 8 6 6 6 6 6 6 1 1 0.018570868 0.015004255 0.000006738 -0.018557667 0.014977743 0.000007158 -0.000027945 0.048049151 -0.000041042 0.000017668 -0.064301842 0.000007976 -0.000049659 -0.022301574 0.000128157 -0.008792562 0.008321949 -0.000052052 0.008873926 0.008377464 -0.000056616 0.003622075 -0.023134840 -0.000031843 -0.003729354 -0.023096297 -0.000008491 0.000059370 0.047873195 0.000038096 0.003900409 -0.004881352 0.000006384 -0.003887130 -0.004887852 -0.000004465 0.064301842 0.018135777 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -402.613867530721 -402.613961677036 -0.000094146315 -402.613870399710 0.000091277326 -402.613969852914 -0.000099453203 -402.613976682497 -0.000006829584 -402.613977070828 -0.000000388331 -402.613977177060 -0.000000106232 -402.613977180550 -0.000000003489 -402.613977180597 -0.000000000047 -402.613977180610 -0.000000000013 -402.613977180606 0.000000000004 -402.613977181 11 3.849105778891e+02 -1.749144339255e+03 5.524159994888e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17064484. IVT= 53766 IEndB= 53766 NGot= 4160749568 MDV= 4144612847 LenX= 4144612847 LenY= 4144601170 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= 5671 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 O O O O O O O O O O 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 -18.810202 -18.800284 -10.048526 -10.032981 -10.005724 -10.005708 -9.967877 -9.967862 -1.005794 -0.988624 -0.819256 -0.762064 -0.692684 -0.668071 -0.654574 -0.579899 -0.563387 -0.495670 -0.471994 -0.428097 -0.420806 -0.418561 -0.404061 -0.390681 -0.378850 -0.358769 -0.323667 -0.309505 -0.266644 -0.260707 -0.257318 -0.251959 -0.248432 -0.242066 -0.188102 -0.106750 -0.091159 -0.078977 -0.064955 0.026837 0.029502 0.032858 0.038988 0.045297 0.046424 0.048235 0.100482 0.115346 0.122944 0.136584 0.176913 0.186407 0.243262 0.257811 0.268013 0.277122 0.302098 0.305601 0.307084 0.312800 0.354640 0.355899 0.364287 0.371420 0.384889 0.396499 0.397158 0.442283 0.445726 0.469576 0.485627 0.491050 0.534715 0.552268 0.599738 0.674129 0.680335 0.697150 0.731546 0.749349 0.761129 0.762263 0.788204 0.833998 0.859020 0.936986 0.947656 0.972482 0.984068 1.015200 1.059880 1.165448 1.225865 1.314511 1.616482 1.705475 12.260611 13.610440 22.209544 22.464915 22.476127 22.515859 22.622662 22.684638 41.490526 41.523979 29.116184 29.117068 15.955925 15.956311 15.955822 15.957542 15.952623 15.954136 2.638228 2.628404 1.585926 1.439024 1.225381 0.867122 1.244197 1.306723 1.632726 1.370102 1.572397 1.221807 1.151242 1.859188 2.086455 1.626616 1.727928 1.257552 0.944956 1.654706 1.417867 0.582996 0.819099 1.986489 0.761362 1.881186 1.948663 1.297636 1.412145 1.307057 2.090616 0.537271 0.391988 0.262427 0.225902 1.675995 0.185025 0.345452 1.890699 1.455648 1.234689 1.543443 1.111073 1.461209 1.264544 1.306439 2.838967 2.038192 1.522499 1.400080 1.321948 2.476064 2.161600 1.341052 1.528801 2.080840 2.110877 1.372235 2.168869 2.592695 1.415598 1.510656 2.832725 2.342371 2.479367 1.980496 2.685037 1.841615 2.207067 2.190901 2.516978 1.679595 1.136554 2.564254 2.365654 2.636531 2.717587 2.506723 2.731112 2.859352 2.625071 1.861686 2.218882 2.027615 2.464616 2.755907 5.146482 5.211185 2.773733 2.955293 57.383488 57.402797 57.332510 57.380924 57.388447 57.383520 105.844598 105.839949 3.849105778891D+02 PT394.200S 2017-06-16T03:05:01.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 I I O O C C C C C C H H 0.237646 0.237682 -0.122901 -0.161273 0.434943 -0.469166 -0.469198 -0.228309 -0.228250 0.185832 0.291509 0.291485 0.00000 -10.00571 -9.96788 -9.96786 -1.00579 -0.98862 -0.81926 -0.76206 -0.69268 -0.66807 -0.65457 -0.57990 -0.56339 -0.49567 -0.47199 -0.42810 -0.42081 -0.41856 -0.40406 -0.39068 -0.37885 -0.35877 -0.32367 -0.30951 -0.26664 -0.26071 -0.25732 -0.25196 -0.24843 -0.24207 -0.18810 -0.10675 -0.09116 -0.07898 -0.06495 0.02684 0.02950 0.03286 0.03899 0.04530 0.04642 0.04824 0.10048 0.11535 0.12294 0.13658 0.17691 0.18641 0.24326 0.25781 0.26801 0.27712 0.30210 0.30560 0.30708 0.31280 0.35464 0.35590 0.36429 0.37142 0.38489 0.39650 0.39716 0.44228 0.44573 0.46958 0.48563 0.49105 0.53472 0.55227 0.59974 0.67413 0.68033 0.69715 0.73155 0.74935 0.76113 0.76226 0.78820 0.83400 0.85902 0.93699 0.94766 0.97248 0.98407 1.01520 1.05988 1.16545 1.22586 1.31451 1.61648 1.70548 12.26061 13.61044 22.20954 22.46491 22.47613 22.51586 22.62266 22.68464 41.49053 41.52398 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 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5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S 1.03787 0.96140 0.77978 0.99000 1.04673 0.40213 0.68276 0.82199 0.01589 0.01998 0.02020 1.03787 0.96140 0.77957 0.99021 1.04673 0.40184 0.68304 0.82199 0.01588 0.01999 0.02020 1.13261 0.85901 0.98687 0.87246 1.36162 1.06212 0.91882 0.42219 0.18728 0.32875 1.13261 0.85905 0.98515 0.87043 1.36020 1.05577 0.92135 0.45135 0.21034 0.33987 1.17460 0.81384 0.79464 0.34040 0.90312 0.87258 0.70259 -0.25717 0.08822 0.14238 1.17464 0.81387 0.75031 0.71959 0.80281 0.92223 0.77167 0.06136 0.12441 0.29019 1.17464 0.81387 0.75031 0.71959 0.80276 0.92227 0.77167 0.06136 0.12442 0.29019 1.17445 0.81396 0.76304 0.54975 0.93473 0.92379 0.73747 0.12727 0.01542 0.19168 1.17445 0.81396 0.76304 0.54975 0.93469 0.92383 0.73747 0.12715 0.01554 0.19168 1.17459 0.81395 0.79679 0.33192 0.92110 0.86139 0.70507 -0.03424 0.04950 0.18133 0.50536 0.20605 0.50536 0.20605 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 I I O O C C C C C C H H 0.221276 0.221278 -0.131734 -0.186130 0.424804 -0.431059 -0.431063 -0.231567 -0.231568 0.198595 0.288585 0.288584 0.00000 1.91831369e-05 -9.33403452e-02 -5.27898476e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.2372 -0.0001 0.2372 -73.7427 -100.2075 -85.8592 0.0079 0.0003 0.0007 12.8604 -13.6044 0.7439 0.0079 0.0003 0.0007 0.0199 -99.3798 -0.0106 0.0151 -23.3206 -0.0014 0.0122 -42.2656 -0.0043 0.0004 -2388.3936 -1555.6024 -121.4764 -0.1953 -0.0236 -0.0541 -0.0062 -0.0327 -0.0130 -578.5731 -478.9650 -244.0077 0.0000 -0.0083 -0.0704 0 -402.6139772 4.306E-9 6.583E-5 9.5614228,-10.1145081,0.5530852,0.0058717,0.0002338,0.0004906 C01 [X(C6H2I2O2)] 0.0000192 -0.0933403 -0.0000528 @ -0.000009829 -0.000024546 0.000000808 0.000009813 -0.000024253 0.000000843 0.000000198 -0.000058478 -0.000004790 -0.000000120 -0.000164972 -0.000011451 -0.000000828 0.000014569 0.000013632 0.000052111 0.000136595 -0.000005216 -0.000051022 0.000136767 -0.000005385 -0.000050458 -0.000114116 -0.000011503 0.000050060 -0.000113534 -0.000011553 0.000000099 0.000219729 0.000032977 0.000005247 -0.000003904 0.000000756 -0.000005272 -0.000003857 0.000000882 357.8719399999999 AuxInfo=1/0/N:8,9,10,6,7,5,1,2,4,3/E:(1,2)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1/rA:12IIO1O1C3C3C3C3C3C3HH/rB:;;;s3;s1s5;s2s5;s6;s7;s4s8s9;s8;s9;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000088517 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C6H2I2O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 357.8719399999999 0 1 AuxInfo=1/0/N:8,9,10,6,7,5,1,2,4,3/E:(1,2)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1/rA:12IIO1O1C3C3C3C3C3C3HH/rB:;;;s3;s1s5;s2s5;s6;s7;s4s8s9;s8;s9;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6395.inp" -scrdir="/scratch/" chk=000088517-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 000088517 1 2 3 4 5 6 7 8 9 10 11 12 127 127 16 16 12 12 12 12 12 12 1 1 126.9004000 126.9004000 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 5 5 0 0 0 0 0 0 0 0 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 (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| 0.000221 0.000066 0.000505 0.000185 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.408497e-08 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 409.2038045767 106 238 106 34 34 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 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 357.8719399999999 AuxInfo=1/0/N:8,9,10,6,7,5,1,2,4,3/E:(1,2)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1/rA:12IIO1O1C3C3C3C3C3C3HH/rB:;;;s3;s1s5;s2s5;s6;s7;s4s8s9;s8;s9;/rC:;;;;;;;;;;;; 0.000000 6.182932 0.000000 3.232832 3.232827 0.000000 5.479100 5.479106 5.469178 0.000000 3.107215 3.107211 1.257952 4.211226 0.000000 2.131936 4.509282 2.427399 3.636220 1.510187 0.000000 4.509289 2.131934 2.427404 3.636221 1.510191 2.553564 0.000000 3.079071 5.023742 3.660150 2.403577 2.519253 1.366693 2.894072 0.000000 5.023747 3.079076 3.660155 2.403577 2.519257 2.894073 1.366694 2.548518 0.000000 4.486872 4.486872 4.197429 1.271749 2.939477 2.485884 2.485883 1.486903 1.486901 0.000000 3.208620 6.116150 4.583972 2.625033 3.530881 2.164407 3.985221 1.093865 3.517349 2.199210 0.000000 6.116154 3.208626 4.583977 2.625039 3.530885 3.985223 2.164408 3.517351 1.093865 2.199212 4.384983 0.000000 C6H2I2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 357.8719399999999 AuxInfo=1/0/N:8,9,10,6,7,5,1,2,4,3/E:(1,2)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1/rA:12IIO1O1C3C3C3C3C3C3HH/rB:;;;s3;s1s5;s2s5;s6;s7;s4s8s9;s8;s9;/rC:;;;;;;;;;;;; 0.8962095 0.2010740 0.1642277 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= 1953 NPrTT= 9777 LenC2= 1909 LenP2D= 7196. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 106 RedAO= T EigKep= 5.40D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 104 104 104 104 104 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 1 1 -402.451579442296 -401.676141324494 0.775438117803 -402.231568469098 -0.555427144605 -402.480728674791 -0.249160205693 -402.535764049516 -0.055035374725 -402.607506644897 -0.071742595382 -402.613315917005 -0.005809272107 -402.613794474018 -0.000478557013 -402.613952215588 -0.000157741571 -402.613976559543 -0.000024343955 -402.613977106736 -0.000000547193 -402.613977177436 -0.000000070700 -402.613977181182 -0.000000003746 -402.613977181226 -0.000000000044 -402.613977181259 -0.000000000032 -402.613977181 15 3.849105790642e+02 -1.749144383093e+03 5.524160222710e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=17064440. IVT= 53722 IEndB= 53722 NGot= 939524096 MDV= 923387419 LenX= 923387419 LenY= 923375742 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 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= 939523866 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=17043455. 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 6.28D-15 2.56D-09 XBig12= 1.30D+03 2.73D+01. AX will form 39 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 6.28D-15 2.56D-09 XBig12= 4.96D+02 3.94D+00. 36 vectors produced by pass 2 Test12= 6.28D-15 2.56D-09 XBig12= 5.99D+00 6.93D-01. 36 vectors produced by pass 3 Test12= 6.28D-15 2.56D-09 XBig12= 8.32D-03 1.55D-02. 35 vectors produced by pass 4 Test12= 6.28D-15 2.56D-09 XBig12= 8.69D-06 6.06D-04. 12 vectors produced by pass 5 Test12= 6.28D-15 2.56D-09 XBig12= 2.11D-09 7.80D-06. 2 vectors produced by pass 6 Test12= 6.28D-15 2.56D-09 XBig12= 2.81D-13 7.64D-08. 1 vectors produced by pass 7 Test12= 6.28D-15 2.56D-09 XBig12= 4.98D-16 3.58D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 197 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.047 -0.010 159.759 -0.005 0.001 33.839 301.696 0.001 581.998 -0.006 -0.001 47.750 (Enter /mnt/data/applications/G09/g09/l716.exe) PT312.600S 2017-06-16T03:06:58.000+02:00 -18.81020 -18.80028 -10.04853 -10.03298 -10.00572 -10.00571 -9.96788 -9.96786 -1.00579 -0.98862 -0.81926 -0.76206 -0.69268 -0.66807 -0.65457 -0.57990 -0.56339 -0.49567 -0.47199 -0.42810 -0.42081 -0.41856 -0.40406 -0.39068 -0.37885 -0.35877 -0.32367 -0.30951 -0.26664 -0.26071 -0.25732 -0.25196 -0.24843 -0.24207 -0.18810 -0.10675 -0.09116 -0.07898 -0.06495 0.02684 0.02950 0.03286 0.03899 0.04530 0.04642 0.04824 0.10048 0.11535 0.12294 0.13658 0.17691 0.18641 0.24326 0.25781 0.26801 0.27712 0.30210 0.30560 0.30708 0.31280 0.35464 0.35590 0.36429 0.37142 0.38489 0.39650 0.39716 0.44228 0.44573 0.46958 0.48563 0.49105 0.53472 0.55227 0.59974 0.67413 0.68033 0.69715 0.73155 0.74935 0.76113 0.76226 0.78820 0.83400 0.85902 0.93699 0.94766 0.97248 0.98407 1.01520 1.05988 1.16545 1.22586 1.31451 1.61648 1.70548 12.26061 13.61044 22.20954 22.46491 22.47613 22.51586 22.62266 22.68464 41.49053 41.52398 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 I I O O C C C C C C H H 0.221276 0.221278 -0.131735 -0.186130 0.424805 -0.431060 -0.431063 -0.231567 -0.231569 0.198595 0.288584 0.288584 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 I I O O C C C C C C 0.221276 0.221278 -0.131735 -0.186130 0.424805 -0.431060 -0.431063 0.057018 0.057015 0.198595 0.00000 -8.48324563e-06 9.33413524e-02 5.32320899e-05 1.78047079e+02 -1.04958603e-02 1.59759192e+02 -4.55128885e-03 5.68844324e-04 3.38387172e+01 -5.0703 -0.0004 0.0003 0.0003 4.7836 6.1443 49.5863 92.7811 124.5732 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 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 49.5787 92.7811 124.5723 149.3404 189.5732 208.0649 237.7406 298.5706 417.2778 432.8264 449.0780 579.2420 634.6925 651.8782 760.5327 799.3334 835.0466 868.4317 917.5465 949.2970 1094.6225 1253.3514 1256.4885 1280.5622 1535.9101 1557.9854 1575.8402 1595.8490 3173.9039 3175.8734 16.9417 37.5222 10.3775 4.6073 13.2415 19.1422 15.1276 6.0083 8.7442 5.5891 12.8486 6.5966 3.6100 9.9911 6.7583 8.5730 7.0536 1.3214 1.5982 4.1881 3.1418 9.8205 1.4372 1.6248 10.1150 9.3067 12.9428 8.2487 1.0936 1.0946 0.0245 0.1903 0.0949 0.0605 0.2804 0.4882 0.5038 0.3156 0.8971 0.6169 1.5267 1.3040 0.8568 2.5015 2.3032 3.2273 2.8979 0.5871 0.7927 2.2237 2.2180 9.0892 1.3369 1.5698 14.0588 13.3099 18.9366 12.3771 6.4909 6.5050 2.4593 0.1916 5.9824 0.0000 0.1745 0.2834 0.7470 5.7838 45.5484 0.0000 0.0740 6.8789 0.3378 78.1820 1.4269 20.7264 4.5765 0.0000 43.4899 122.6758 0.0436 304.3674 15.3656 2.1622 118.5556 253.5715 139.3310 69.8787 0.2969 0.1652 53 53 8 8 6 6 6 6 6 6 1 1 0.00 0.00 0.10 0.00 0.00 0.10 0.00 0.00 -0.87 0.00 0.00 -0.06 0.00 0.00 -0.40 0.00 0.00 -0.13 0.00 0.00 -0.13 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 0.00 0.09 0.00 0.00 0.09 0.32 0.12 0.00 -0.32 0.12 0.00 0.00 -0.31 0.00 0.00 -0.27 0.00 0.00 -0.31 0.00 0.02 -0.27 0.00 -0.02 -0.27 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