Gaussian 09 GINC-KIMIK2033 CBGUSER 000201360 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 239.12136099999987 0 1 AuxInfo=1/0/N:15,11,12,14,8,9,10,13,7,6,3,4,5,2,1/E:(2,3)(5,6)(11,12)/CRV:8.3,9.1,14.4,15.1/rA:32S1P4OOOOO1CCCCCC3CCHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s3;s4;s5;s8;s9;s6s7s10;s6;s14;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24811.inp" -scrdir="/scratch/" chk=000201360.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000201360 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 32 31 16 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 2 3 4 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 15 15 15 2 3 4 5 8 9 10 13 14 13 11 16 17 12 18 19 13 20 21 22 23 24 25 26 27 15 28 29 30 31 32 1.9111 1.6334 1.6313 1.6595 1.4696 1.4643 1.4364 1.3698 1.4673 1.2061 1.5159 1.107 1.1077 1.5116 1.1072 1.1106 1.5283 1.1153 1.1107 1.0957 1.0993 1.0999 1.0965 1.0994 1.1072 1.5119 1.1041 1.1053 1.0949 1.0992 1.1025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A47 A48 A49 A50 A51 A52 A53 A54 A55 1 1 1 3 3 4 2 2 2 13 3 3 3 11 11 16 4 4 4 12 12 18 5 5 5 13 13 20 8 8 8 22 22 23 9 9 9 25 25 26 6 6 7 6 6 6 15 15 28 14 14 14 30 30 31 2 2 2 2 2 2 3 4 5 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 3 4 5 4 5 5 8 9 10 14 11 16 17 16 17 17 12 18 19 18 19 19 13 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 7 10 10 15 28 29 28 29 29 30 31 32 31 32 32 118.0804 118.6097 113.2728 100.1183 99.4284 104.6519 115.8835 118.3448 114.7899 118.1471 102.6196 108.9634 109.3091 112.1895 112.1581 111.1978 111.4861 110.0311 99.3846 113.1753 112.3259 109.6013 112.3677 101.6017 112.1584 109.46 112.0024 108.6728 111.5526 111.2006 111.0528 108.2212 108.2312 106.3785 111.3298 111.7915 112.8717 107.4053 106.3741 106.7157 123.48 106.7475 129.4078 109.716 108.3825 100.4725 112.8683 113.4489 111.1386 111.8018 111.5092 111.1799 108.0923 107.7735 106.2337 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 2 14 14 13 13 13 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 20 20 21 21 6 6 6 28 28 28 29 29 29 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 3 3 3 4 4 4 5 5 5 8 8 8 9 9 9 10 10 10 13 13 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 8 8 8 9 9 9 10 10 10 11 16 17 12 18 19 13 20 21 7 10 15 28 29 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 6 7 6 7 6 7 30 31 32 30 31 32 30 31 32 -61.3117 68.9673 175.8309 -45.1394 -175.0794 82.2906 -21.849 104.3678 -152.4829 -179.8388 -60.7501 60.9533 -72.7193 53.6992 168.6711 68.699 -174.4128 -58.5313 -6.0217 -179.668 -77.7564 45.8926 162.5004 178.5417 -60.5408 57.7137 61.7362 -177.3463 -59.0917 -64.2616 56.6558 174.9104 -157.6687 -37.5393 82.7814 77.6556 -162.2151 -41.8943 -47.1149 73.0144 -166.6648 -159.0329 27.8283 88.8782 -84.2606 -31.7195 155.1417 -171.8324 -50.6911 67.6649 67.1888 -171.6699 -53.3139 -60.369 60.7722 179.1283 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 192 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 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 42559 LenC2= 7913 LenP2D= 24210. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 4.19D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00116 0.00348 0.00554 0.00602 0.00772 0.00785 0.01333 0.02057 0.02201 0.02562 0.03448 0.04237 0.05136 0.05270 0.05545 0.05571 0.05604 0.05687 0.05694 0.05705 0.05814 0.05846 0.05912 0.06047 0.06293 0.07395 0.11027 0.11635 0.11672 0.11813 0.12920 0.13390 0.13695 0.13735 0.13948 0.14634 0.15485 0.15801 0.15980 0.15999 0.16003 0.16006 0.16013 0.16058 0.16379 0.16725 0.19358 0.21004 0.22116 0.22231 0.22532 0.23484 0.23755 0.24621 0.25188 0.25705 0.26625 0.30194 0.30412 0.31162 0.31568 0.31801 0.32154 0.32548 0.32738 0.32849 0.32905 0.32926 0.33125 0.33241 0.33422 0.33699 0.33758 0.33776 0.33823 0.34085 0.34137 0.34247 0.34591 0.35945 0.36568 0.37429 0.40595 0.41927 0.44816 0.45452 0.49951 0.54378 1.00123 RFO step: Lambda=-1.55672675D-07. 1 2 3 0.00295349 0.00000453 0.00000000 0.00000216 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 3.91874 3.24859 3.24683 3.28749 2.82822 2.83411 2.76041 2.62427 2.83522 2.35791 2.88201 2.08928 2.09279 2.88692 2.09337 2.08463 2.89329 2.08298 2.09122 2.08956 2.08439 2.08419 2.09229 2.08515 2.08247 2.89211 2.08650 2.08112 2.08964 2.08508 2.08395 2.06935 2.06048 2.03525 1.72771 1.68856 1.82154 2.05810 2.10801 2.07463 2.03600 1.84657 1.89399 1.89868 1.95464 1.95589 1.91139 1.93653 1.90119 1.79742 1.95699 1.95837 1.90618 1.95432 1.83897 1.96021 1.91511 1.89268 1.90141 1.91579 1.93262 1.93012 1.89542 1.89473 1.89435 1.90593 1.92969 1.93813 1.88908 1.89358 1.90642 2.17890 1.89157 2.21271 1.92523 1.89097 1.80602 1.94850 1.96180 1.92508 1.91290 1.93629 1.93563 1.88943 1.88929 1.89909 -1.01652 1.23368 3.07961 -0.62192 -2.87800 1.67034 -0.21905 1.99252 -2.52591 3.08581 -1.09693 0.98142 -1.67446 0.48800 2.51013 1.53784 -2.66432 -0.59666 -0.06280 3.08204 -1.48053 0.65713 2.70065 3.13826 -1.05239 1.04815 1.07787 -3.11278 -1.01224 -1.07821 1.01433 3.11486 -3.02713 -0.95046 1.16867 1.12581 -3.08071 -0.96158 -1.02706 1.04961 -3.11445 3.09433 -0.04393 1.05873 -2.07953 -1.01628 2.12864 -3.07257 -0.98700 1.12563 1.10712 -3.09050 -0.97786 -1.06685 1.01873 3.13136 0.00006 0.00000 -0.00002 0.00006 -0.00011 -0.00007 -0.00010 0.00003 -0.00002 -0.00005 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00004 -0.00005 0.00002 0.00001 -0.00005 0.00003 0.00001 0.00002 0.00002 -0.00003 0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00004 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00006 -0.00002 -0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00004 0.00001 0.00005 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00013 -0.00024 -0.00026 0.00012 -0.00031 -0.00004 -0.00028 0.00019 0.00003 -0.00002 0.00004 0.00001 0.00002 -0.00011 0.00000 0.00002 -0.00002 0.00002 0.00004 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 0.00001 -0.00004 -0.00001 0.00003 0.00000 -0.00005 -0.00002 0.00056 -0.00028 -0.00009 -0.00021 -0.00055 0.00054 0.00036 0.00034 0.00011 -0.00007 -0.00005 0.00014 0.00013 -0.00007 -0.00004 -0.00008 0.00004 0.00002 -0.00017 -0.00001 0.00003 0.00008 0.00038 -0.00025 0.00009 -0.00012 -0.00010 -0.00002 0.00007 0.00003 -0.00012 0.00003 -0.00002 0.00000 -0.00002 0.00016 -0.00004 0.00005 -0.00013 -0.00001 -0.00012 -0.00008 0.00020 0.00013 0.00001 -0.00009 -0.00003 -0.00004 0.00003 -0.00019 0.00013 -0.00002 0.00008 -0.00008 0.00009 -0.00103 -0.00122 -0.00080 0.00121 0.00084 0.00137 0.00182 0.00207 0.00178 0.00057 0.00053 0.00058 -0.00123 -0.00121 -0.00119 -0.00168 -0.00177 -0.00190 0.00005 0.00000 0.00080 0.00084 0.00083 -0.00067 -0.00056 -0.00062 -0.00077 -0.00066 -0.00072 -0.00057 -0.00046 -0.00052 -0.00181 -0.00167 -0.00161 -0.00186 -0.00171 -0.00165 -0.00198 -0.00183 -0.00177 0.00153 0.00148 0.00169 0.00163 0.00183 0.00178 -0.00189 -0.00184 -0.00166 -0.00197 -0.00192 -0.00174 -0.00195 -0.00190 -0.00172 0.00021 0.00006 0.00013 0.00013 -0.00015 -0.00014 -0.00006 -0.00007 -0.00007 -0.00001 0.00007 0.00002 0.00001 0.00001 0.00000 0.00002 -0.00004 0.00006 -0.00006 0.00000 0.00001 0.00002 0.00000 0.00002 0.00000 0.00005 0.00003 -0.00003 0.00003 -0.00001 -0.00001 0.00012 -0.00014 -0.00001 0.00003 -0.00015 0.00016 -0.00008 0.00011 0.00003 -0.00012 0.00010 0.00007 0.00001 -0.00004 -0.00007 -0.00005 0.00000 0.00009 0.00025 -0.00006 -0.00013 -0.00013 0.00005 0.00004 0.00002 -0.00018 0.00015 -0.00010 -0.00001 0.00005 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00003 -0.00002 0.00004 -0.00005 0.00006 -0.00001 -0.00005 0.00015 0.00002 -0.00020 -0.00001 0.00001 0.00002 0.00003 0.00008 -0.00003 -0.00001 -0.00004 -0.00003 -0.00062 -0.00071 -0.00057 0.00098 0.00089 0.00100 0.00090 0.00095 0.00097 0.00008 0.00012 0.00010 -0.00057 -0.00058 -0.00056 -0.00150 -0.00167 -0.00175 -0.00009 0.00017 -0.00117 -0.00107 -0.00113 -0.00013 -0.00010 -0.00009 -0.00025 -0.00023 -0.00022 -0.00010 -0.00007 -0.00006 0.00006 0.00003 0.00000 -0.00002 -0.00005 -0.00008 0.00029 0.00026 0.00023 0.00064 0.00091 0.00067 0.00094 0.00080 0.00108 -0.00020 -0.00015 -0.00016 -0.00033 -0.00028 -0.00029 -0.00036 -0.00030 -0.00031 0.00008 -0.00018 -0.00013 0.00025 -0.00046 -0.00018 -0.00034 0.00012 -0.00004 -0.00003 0.00011 0.00003 0.00003 -0.00010 0.00000 0.00004 -0.00005 0.00007 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00003 -0.00005 -0.00003 0.00068 -0.00043 -0.00009 -0.00018 -0.00070 0.00070 0.00028 0.00045 0.00014 -0.00018 0.00004 0.00022 0.00014 -0.00011 -0.00012 -0.00014 0.00004 0.00011 0.00008 -0.00007 -0.00010 -0.00004 0.00043 -0.00020 0.00011 -0.00030 0.00005 -0.00011 0.00006 0.00008 -0.00014 0.00003 -0.00003 0.00000 -0.00003 0.00016 -0.00001 0.00003 -0.00010 -0.00006 -0.00006 -0.00009 0.00015 0.00029 0.00003 -0.00030 -0.00004 -0.00004 0.00005 -0.00015 0.00020 -0.00006 0.00006 -0.00011 0.00006 -0.00165 -0.00192 -0.00137 0.00219 0.00173 0.00237 0.00272 0.00301 0.00275 0.00064 0.00065 0.00068 -0.00181 -0.00179 -0.00175 -0.00319 -0.00344 -0.00365 -0.00004 0.00017 -0.00037 -0.00022 -0.00030 -0.00080 -0.00067 -0.00071 -0.00102 -0.00089 -0.00093 -0.00067 -0.00054 -0.00058 -0.00176 -0.00164 -0.00161 -0.00188 -0.00176 -0.00173 -0.00169 -0.00157 -0.00154 0.00217 0.00239 0.00236 0.00257 0.00264 0.00286 -0.00210 -0.00199 -0.00182 -0.00230 -0.00219 -0.00202 -0.00231 -0.00220 -0.00203 3.91882 3.24841 3.24670 3.28774 2.82776 2.83392 2.76007 2.62439 2.83518 2.35787 2.88212 2.08931 2.09282 2.88682 2.09336 2.08467 2.89324 2.08305 2.09121 2.08955 2.08437 2.08419 2.09227 2.08516 2.08249 2.89211 2.08652 2.08112 2.08968 2.08503 2.08391 2.07003 2.06005 2.03516 1.72753 1.68786 1.82224 2.05838 2.10846 2.07476 2.03582 1.84661 1.89421 1.89882 1.95453 1.95578 1.91125 1.93657 1.90130 1.79751 1.95692 1.95827 1.90614 1.95475 1.83877 1.96031 1.91481 1.89273 1.90130 1.91585 1.93270 1.92998 1.89545 1.89469 1.89434 1.90589 1.92985 1.93812 1.88911 1.89349 1.90636 2.17884 1.89148 2.21286 1.92552 1.89100 1.80573 1.94846 1.96176 1.92513 1.91274 1.93649 1.93557 1.88950 1.88918 1.89914 -1.01817 1.23175 3.07824 -0.61973 -2.87627 1.67272 -0.21633 1.99554 -2.52317 3.08645 -1.09629 0.98210 -1.67626 0.48621 2.50838 1.53466 -2.66777 -0.60031 -0.06284 3.08221 -1.48090 0.65691 2.70035 3.13746 -1.05305 1.04744 1.07685 -3.11367 -1.01317 -1.07888 1.01379 3.11428 -3.02889 -0.95210 1.16706 1.12393 -3.08247 -0.96332 -1.02875 1.04804 -3.11599 3.09650 -0.04154 1.06109 -2.07696 -1.01364 2.13150 -3.07467 -0.98899 1.12381 1.10482 -3.09269 -0.97989 -1.06915 1.01653 3.12933 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000022 0.009636 0.002952 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.987778e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 2 3 4 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 15 15 15 2 3 4 5 8 9 10 13 14 13 11 16 17 12 18 19 13 20 21 22 23 24 25 26 27 15 28 29 30 31 32 2.0737 1.7191 1.7181 1.7397 1.4966 1.4997 1.4607 1.3887 1.5003 1.2478 1.5251 1.1056 1.1075 1.5277 1.1078 1.1031 1.5311 1.1023 1.1066 1.1057 1.103 1.1029 1.1072 1.1034 1.102 1.5304 1.1041 1.1013 1.1058 1.1034 1.1028 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 A47 A48 A49 A50 A51 A52 A53 A54 A55 1 1 1 3 3 4 2 2 2 13 3 3 3 11 11 16 4 4 4 12 12 18 5 5 5 13 13 20 8 8 8 22 22 23 9 9 9 25 25 26 6 6 7 6 6 6 15 15 28 14 14 14 30 30 31 2 2 2 2 2 2 3 4 5 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 3 4 5 4 5 5 8 9 10 14 11 16 17 16 17 17 12 18 19 18 19 19 13 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 7 10 10 15 28 29 28 29 29 30 31 32 31 32 32 118.565 118.0566 116.6115 98.9903 96.7473 104.3663 117.9205 120.7798 118.8675 116.6542 105.8007 108.5177 108.7864 111.9928 112.0645 109.5144 110.9549 108.9301 102.9848 112.1271 112.2064 109.2161 111.9745 105.3655 112.3116 109.7277 108.4424 108.9428 109.7664 110.7309 110.5877 108.5994 108.5598 108.5381 109.2015 110.563 111.0468 108.2361 108.4943 109.2296 124.842 108.379 126.7787 110.3077 108.3445 103.4774 111.6409 112.4028 110.2992 109.6008 110.9413 110.9035 108.2566 108.2483 108.8096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 2 14 14 13 13 13 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 20 20 21 21 6 6 6 28 28 28 29 29 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 14 14 3 3 3 4 4 4 5 5 5 8 8 8 9 9 9 10 10 10 13 13 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 8 8 8 9 9 9 10 10 10 11 16 17 12 18 19 13 20 21 7 10 15 28 29 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 6 7 6 7 6 7 30 31 32 30 31 32 30 31 -58.2422 70.6845 176.4486 -35.6333 -164.8971 95.7036 -12.5505 114.1632 -144.7242 176.8038 -62.8495 56.2311 -95.9392 27.9605 143.8198 88.112 -152.6544 -34.1863 -3.5981 176.588 -84.8284 37.6506 154.7358 179.8088 -60.2974 60.0544 61.7573 -178.3489 -57.9971 -61.7771 58.1167 178.4684 -173.4417 -54.4576 66.9596 64.5039 -176.512 -55.0947 -58.846 60.1382 -178.4446 177.2921 -2.5172 60.6609 -119.1484 -58.2286 121.9622 -176.0454 -56.551 64.4941 63.4331 -177.0725 -56.0274 -61.1258 58.3687 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.12136099999987 AuxInfo=1/0/N:15,11,12,14,8,9,10,13,7,6,3,4,5,2,1/E:(2,3)(5,6)(11,12)/CRV:8.3,9.1,14.4,15.1/rA:32S1P4OOOOO1CCCCCC3CCHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s3;s4;s5;s8;s9;s6s7s10;s6;s14;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.911091 0.000000 3.042898 1.633450 0.000000 3.049414 1.631277 2.503091 0.000000 2.985378 1.659528 2.512035 2.604731 0.000000 3.469482 4.175119 5.222259 5.463246 3.583003 0.000000 3.170672 3.460596 4.950398 4.139868 2.917618 2.270188 0.000000 3.539581 2.631295 1.469595 3.060169 3.902859 6.315119 6.041901 0.000000 3.454484 2.659624 3.899559 1.464342 3.350473 5.614627 3.824280 4.401820 0.000000 3.103940 2.610808 3.426047 3.872270 1.436417 2.327735 2.476038 4.781838 4.423114 0.000000 4.883616 3.874916 2.330437 4.323191 4.794690 7.281338 7.245242 1.515858 5.742376 5.605953 0.000000 4.108226 3.261596 4.612843 2.459843 3.183215 5.261457 3.193635 5.460880 1.511625 4.095990 6.692648 0.000000 2.902541 3.175711 4.426389 4.270869 2.463685 1.369767 1.206124 5.602588 4.361059 1.528283 6.662881 3.920834 0.000000 4.184275 5.260818 6.453908 6.404313 4.856182 1.467294 2.745054 7.419790 6.287681 3.723424 8.494192 5.904992 2.434226 0.000000 3.685096 5.202145 6.428193 6.276653 5.276459 2.436311 3.212924 7.134301 6.089013 4.394403 8.323983 6.017350 3.104542 1.511906 0.000000 3.884858 2.866346 2.107699 2.667277 4.234188 6.882748 6.254431 1.106972 3.909260 5.313119 2.188764 5.122527 6.017439 7.915730 7.568795 0.000000 3.119787 2.873650 2.112657 3.554319 4.292126 6.080817 6.008963 1.107718 4.715603 4.926770 2.188946 5.836343 5.541896 7.058558 6.596472 1.827346 0.000000 2.991788 2.868665 4.234327 2.116778 3.804642 5.395244 3.684518 4.577196 1.107158 4.630713 6.036175 2.197291 4.283454 5.872660 5.439212 4.146340 4.629818 0.000000 4.389655 3.493286 4.443524 1.976908 4.249377 6.722819 4.907631 4.711899 1.110625 5.436300 5.970633 2.189521 5.462437 7.387656 7.138742 3.985569 5.125929 1.812265 0.000000 4.207705 3.506111 4.154404 4.562027 1.987823 2.834980 2.980472 5.589929 5.068396 1.115262 6.252865 4.470807 2.171432 4.186138 5.130084 6.102105 5.862916 5.424918 6.027190 0.000000 3.120698 2.866761 3.273835 4.371902 2.121410 2.440155 3.318885 4.532166 5.128421 1.110683 5.197481 5.037250 2.200260 3.885477 4.456389 5.262853 4.555003 5.244179 6.116327 1.808480 0.000000 5.589438 4.760193 3.321469 5.057387 5.822701 8.205212 8.160308 2.172241 6.410441 6.638112 1.095685 7.494193 7.618366 9.354766 9.060600 2.561015 2.576935 6.632794 6.518012 7.326040 6.206961 0.000000 4.976607 4.139068 2.579572 4.930171 4.854202 6.984523 7.283082 2.170597 6.352527 5.414636 1.099289 7.177075 6.541786 8.232905 8.139316 3.104111 2.526151 6.597942 6.727585 6.022735 4.816820 1.778260 0.000000 5.460639 4.116060 2.553370 4.344740 4.776333 7.645151 7.458013 2.169211 5.790626 5.727135 1.099899 6.613725 6.910991 8.932585 8.903274 2.539257 3.102762 6.273721 5.930617 6.214714 5.439913 1.778866 1.760712 0.000000 4.999784 4.321925 5.670908 3.385444 4.253636 6.026548 3.818364 6.432353 2.166328 5.079553 7.682548 1.096462 4.729085 6.485930 6.564046 5.991848 6.789638 2.671912 2.471906 5.381855 6.057944 8.434769 8.219726 7.582955 0.000000 4.639859 3.392023 4.484293 2.593301 2.952471 5.551673 3.660337 5.466535 2.174262 4.010226 6.517274 1.099353 4.182695 6.380708 6.685053 5.161903 6.018084 3.099159 2.639704 4.168208 4.974148 7.377161 6.986472 6.270104 1.769730 0.000000 3.697043 3.190628 4.700098 2.947863 2.869842 4.275986 2.122004 5.683954 2.193578 3.421657 6.937152 1.107164 2.965668 4.848462 5.062300 5.539633 5.924169 2.486785 3.118244 3.809117 4.412630 7.799376 7.271098 6.953276 1.764226 1.770469 0.000000 4.728071 5.617352 6.945366 6.556097 5.062429 2.096139 2.523109 7.981259 6.238765 4.032890 9.109083 5.632637 2.618154 1.104107 2.191425 8.371152 7.715983 5.874616 7.315127 4.326478 4.454901 10.000929 8.929184 9.459597 6.066540 6.117655 4.533750 0.000000 5.007654 6.067448 7.101970 7.326113 5.571916 1.991010 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5.470618 5.644569 6.196781 2.526236 3.110993 4.571778 4.673152 7.971635 7.562585 7.119011 1.792860 1.798024 0.000000 5.775831 5.940859 7.385820 6.558448 4.985385 2.124344 2.475148 8.652441 6.281689 4.053921 9.763147 5.584052 2.585336 1.104129 2.192649 8.914856 8.647383 5.962131 7.341357 4.345783 4.529781 10.720716 9.681113 9.916848 5.832620 6.207426 4.515376 0.000000 6.369626 6.721769 7.967654 7.683894 5.678482 2.057667 3.777554 9.255742 7.643334 4.405810 10.222189 7.132034 3.279594 1.101282 2.199948 9.709088 9.167392 7.260202 8.734529 4.475777 4.588836 11.197563 9.945631 10.441278 7.498333 7.733331 6.051154 1.809864 0.000000 6.079188 7.033741 8.539292 7.831053 6.558018 3.443280 4.174140 9.582546 7.409769 5.522549 10.786493 7.063025 4.189261 2.168057 1.105792 9.904808 9.283263 6.735813 8.403508 6.044318 5.518942 11.626311 10.635094 11.174585 7.138715 7.927703 6.135170 2.551808 2.546576 0.000000 5.066171 6.175417 7.497514 7.299698 5.767185 2.724674 4.050908 8.505194 7.180823 4.587720 9.602868 7.121375 3.614955 2.183295 1.103377 8.986929 8.126549 6.479566 8.203669 5.131959 4.279921 10.430346 9.324251 10.074301 7.430022 7.969082 6.199780 3.108993 2.548493 1.790160 0.000000 4.343987 5.354242 6.912260 6.141547 5.116093 2.787280 2.902465 7.883444 5.747986 4.276690 9.148946 5.600738 3.023840 2.182364 1.102777 8.162102 7.576381 5.024739 6.738749 5.036458 4.245932 9.954298 9.076191 9.563696 5.772915 6.525497 4.741067 2.523288 3.112592 1.789580 1.793934 0.000000 0.7065122 0.2534994 0.2262610 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= 195 195 195 195 195 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 42559 LenC2= 7703 LenP2D= 23265. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 4.53D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 192 192 192 192 193 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1428.97350870431 -1428.97415265530 -0.000643950990 -1429.29157490738 -0.317422252077 -1429.12016332784 0.171411579536 -1429.40980251654 -0.289639188698 -1429.42796658817 -0.018164071627 -1429.43008506086 -0.002118472697 -1429.43029038750 -0.000205326637 -1429.43029699985 -0.000006612348 -1429.43027623816 0.000020761690 -1429.43027636167 -0.000000123508 -1429.43027687702 -0.000000515352 -1429.43027702866 -0.000000151646 -1429.43027709050 -0.000000061839 -1429.43027709409 -0.000000003589 -1429.43027709420 -0.000000000111 -1429.43027709419 0.000000000016 -1429.43027709422 -0.000000000030 -1429.43027709 18 1.425484942013e+03 -6.257816083513e+03 1.961165789471e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.61033861e-01 -1.54583913e-01 -2.75369809e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 15 8 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.051637631 -0.004641487 -0.066689574 -0.013154324 0.000583407 0.018526054 -0.015537018 -0.027173623 0.009011098 -0.027591044 0.013020057 -0.001085947 -0.002476227 0.006764032 0.027980727 0.001280750 -0.018565812 0.006603030 -0.014777451 0.065320948 -0.010469576 -0.008623088 -0.011929401 0.000856423 -0.021139385 0.014773609 -0.007148443 0.007266481 -0.003406587 0.025332584 -0.004892665 -0.007196498 0.000537333 0.014027063 0.006542366 0.009000214 0.015467672 -0.054540751 0.018942889 0.009723887 -0.002065855 0.006495589 -0.006442292 0.001914187 -0.010631179 0.001503030 -0.001026974 -0.001776073 -0.001350219 0.001762764 -0.000910600 0.000449937 -0.000136867 0.000490794 0.006856817 0.004937348 -0.001402752 0.005489448 -0.001691390 -0.006610679 0.001902277 0.006294041 -0.001477622 -0.003578368 -0.002429647 -0.004968810 0.003757962 -0.001024008 -0.001226342 -0.002126716 0.003133337 0.000580679 -0.003005973 0.006133480 -0.003207526 -0.004761600 -0.001320775 0.000702638 -0.003990261 -0.001653160 -0.002196781 0.002439397 0.001224934 -0.001576093 0.003076742 0.006002433 -0.003953600 0.006357247 0.002637109 -0.001576009 0.001950434 -0.004082703 0.000719160 0.000259856 0.001841487 0.001128393 0.066689574 0.015106505 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1429.47281116329 -1429.47302607963 -0.000214916332 -1429.47301435598 0.000011723644 -1429.47302818988 -0.000013833898 -1429.47272029591 0.000307893974 -1429.47272077005 -0.000000474148 -1429.47272151115 -0.000000741093 -1429.47272200170 -0.000000490556 -1429.47272215358 -0.000000151876 -1429.47272215595 -0.000000002372 -1429.47272215776 -0.000000001807 -1429.47272215781 -0.000000000051 -1429.47272215787 -0.000000000063 -1429.47272215785 0.000000000017 -1429.47272216 14 1.424098144100e+03 -6.082576045989e+03 1.874555899547e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 -88.063229 -76.512415 -18.814893 -18.804190 -18.796838 -18.794708 -18.772976 -10.039528 -9.979308 -9.964158 -9.958063 -9.954637 -9.897879 -9.893428 -9.877669 -7.663822 -6.481300 -5.690281 -5.676424 -5.676225 -4.697663 -4.697508 -4.697095 -1.019055 -0.980495 -0.946013 -0.937920 -0.929215 -0.722971 -0.707981 -0.682514 -0.672370 -0.662043 -0.597680 -0.576301 -0.561704 -0.525417 -0.502307 -0.476855 -0.469979 -0.458093 -0.443015 -0.428766 -0.417829 -0.413364 -0.406001 -0.401172 -0.390868 -0.369901 -0.366624 -0.358415 -0.348258 -0.346712 -0.337584 -0.332650 -0.326074 -0.319888 -0.309049 -0.302164 -0.292228 -0.285440 -0.271969 -0.265824 -0.256486 -0.252951 -0.238482 -0.216999 -0.214185 -0.077256 -0.054581 -0.015690 -0.009555 0.012803 0.044346 0.078192 0.082356 0.091500 0.096228 0.100683 0.109527 0.111736 0.118008 0.128514 0.131202 0.145559 0.153466 0.161660 0.165397 0.168289 0.169998 0.171217 0.177467 0.187667 0.189080 0.190698 0.193231 0.196738 0.198428 0.213031 0.238956 0.249436 0.251052 0.255241 0.268834 0.272945 0.276766 0.284557 0.286876 0.292505 0.293973 0.302759 0.308937 0.314164 0.320201 0.331443 0.334368 0.343781 0.383758 0.407339 0.413490 0.427207 0.443822 0.452730 0.476164 0.487781 0.495419 0.524836 0.534309 0.564100 0.591752 0.601313 0.634622 0.650848 0.665704 0.693915 0.696462 0.743148 0.765767 0.798055 0.802905 0.814165 0.830279 0.835956 0.853679 0.870850 0.877976 0.887392 0.905597 0.915970 0.929171 0.957132 0.965905 0.990978 1.006153 1.032729 1.047999 1.058543 1.067001 1.069870 1.083488 1.091778 1.098052 1.100144 1.106867 1.113941 1.131463 1.187684 1.207090 1.248144 1.260875 1.325559 1.349275 1.517956 1.550080 1.675311 1.703686 1.728666 4.578852 4.681892 4.755017 5.145023 5.154631 5.198362 6.239746 7.304891 22.351783 22.473351 22.478915 22.488748 22.555644 22.607320 22.614500 22.636976 41.431161 41.434290 41.494964 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5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74114 1.22722 0.97894 1.00893 1.07879 0.92444 1.79979 1.80485 1.78840 0.21171 0.21106 0.21345 0.70167 0.76399 0.55764 0.80071 0.93705 0.52371 0.74234 1.22717 0.95578 1.02513 1.03640 0.43549 1.82875 1.82797 1.82971 0.16537 0.16628 0.16392 0.54537 0.52569 0.57607 0.33478 0.35046 0.33460 1.13249 0.85929 0.94607 0.95948 1.09055 1.13350 1.15943 0.33726 0.42299 0.42980 1.13247 0.85934 0.94393 0.94759 1.14223 0.98937 1.25659 0.45568 0.27176 0.47538 1.13246 0.85934 0.94570 0.93819 0.99265 1.30519 1.09597 0.25183 0.50558 0.40810 1.13241 0.85929 0.95137 0.89357 0.99463 1.17736 1.24300 0.15923 0.38845 0.46493 1.13253 0.85915 0.97578 0.85987 1.27230 1.07821 1.02763 0.42530 0.23166 0.37775 1.17447 0.81425 0.75068 0.60575 0.78508 0.92512 0.85560 0.07938 0.10908 0.11727 1.17448 0.81422 0.75306 0.60298 0.96900 0.68434 0.90587 0.17786 0.03349 0.12555 1.17436 0.81415 0.74492 0.64902 0.69477 0.91718 0.99637 0.03933 0.13100 0.22856 1.17423 0.81437 0.72774 0.67553 0.91608 0.88163 0.92022 0.19750 0.14810 0.19942 1.17421 0.81438 0.72627 0.68643 0.94250 0.89098 0.89130 0.22099 0.15772 0.15702 1.17466 0.81404 0.81526 0.21144 0.81553 0.89263 0.72452 0.03810 0.05529 0.15492 1.17446 0.81420 0.75233 0.60743 0.82093 0.83454 0.91414 0.12364 0.12877 0.09121 1.17422 0.81441 0.72797 0.67517 0.93611 0.93204 0.85206 0.22711 0.21821 0.10121 0.51363 0.25471 0.51248 0.26337 0.50973 0.26225 0.51524 0.26159 0.50609 0.21906 0.50245 0.23438 0.50660 0.28473 0.50832 0.25869 0.50805 0.25477 0.50646 0.29000 0.50852 0.26606 0.50433 0.20474 0.51033 0.25355 0.51581 0.25750 0.50669 0.27557 0.50829 0.26082 0.50780 0.23768 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S P O O O O O C C C C C C C C H H H H H H H H H H H H H H H H H -0.273481 0.928731 -0.470865 -0.474349 -0.434987 -0.264238 -0.240167 -0.216684 -0.240853 -0.389661 -0.654815 -0.661809 0.303613 -0.261657 -0.658528 0.231662 0.224151 0.228029 0.223176 0.274853 0.263169 0.208667 0.232997 0.237189 0.203539 0.225426 0.290931 0.236118 0.226693 0.217742 0.230888 0.254523 0.00000 4.30433465e-01 9.77375404e-02 -1.81213590e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0941 0.2484 -0.4606 1.2128 -82.5947 -99.0423 -110.5831 5.0987 6.3804 -1.2967 14.8120 -1.6356 -13.1763 5.0987 6.3804 -1.2967 62.5973 81.8185 -24.0350 -18.0296 31.1229 -22.8832 17.4032 32.2519 -16.7698 -6.6738 -3670.0853 -1839.7559 -744.1867 -348.2034 -55.6162 -543.5054 -49.6065 -97.7411 -59.0903 -898.3408 -813.0179 -444.4042 9.1695 -13.0183 -199.1909 0 -1429.4727222 3.591E-9 3.844E-5 11.0123398,-1.2160507,-9.7962891,3.7907959,4.7436408,-0.964064 C01 [X(C8H17O5P1S1)] 0.4304335 0.0977375 -0.1812136 @ 0.000035077 0.000031226 -0.000056271 -0.000075715 -0.000005291 -0.000008893 -0.000082761 -0.000009700 -0.000059303 0.000060578 0.000063193 -0.000037591 0.000111452 -0.000064056 0.000041522 0.000050536 -0.000026977 0.000012899 0.000019570 -0.000041323 0.000018531 0.000139850 0.000059257 0.000094665 -0.000027089 -0.000096241 0.000037235 -0.000113991 0.000048203 -0.000044712 -0.000015360 -0.000036261 -0.000034278 -0.000015045 0.000012250 -0.000059342 -0.000064183 0.000056560 0.000027822 -0.000040681 -0.000004048 -0.000002701 0.000007673 -0.000020548 0.000012745 -0.000017813 -0.000005737 -0.000033643 -0.000006436 0.000000421 -0.000023065 0.000002179 0.000017530 -0.000004695 -0.000003197 0.000013379 0.000000712 0.000018809 0.000002703 0.000018620 0.000008138 -0.000012687 0.000025573 -0.000004171 0.000002410 -0.000012065 -0.000005635 -0.000002568 -0.000019461 -0.000000497 0.000003259 -0.000015134 0.000005487 -0.000008737 0.000003675 -0.000002524 0.000000603 0.000012053 0.000002429 -0.000002014 0.000027906 0.000002206 0.000009068 0.000010411 -0.000013220 -0.000023525 0.000017597 0.000000550 0.000022103 0.000021345 0.000013679 0.000017334 0.000011723 0.000010106 0.000000217 0.000016120 239.12136099999987 AuxInfo=1/0/N:15,11,12,14,8,9,10,13,7,6,3,4,5,2,1/E:(2,3)(5,6)(11,12)/CRV:8.3,9.1,14.4,15.1/rA:32S1P4OOOOO1CCCCCC3CCHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s3;s4;s5;s8;s9;s6s7s10;s6;s14;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000201360 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C8H17O5PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 239.12136099999987 0 1 AuxInfo=1/0/N:15,11,12,14,8,9,10,13,7,6,3,4,5,2,1/E:(2,3)(5,6)(11,12)/CRV:8.3,9.1,14.4,15.1/rA:32S1P4OOOOO1CCCCCC3CCHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s3;s4;s5;s8;s9;s6s7s10;s6;s14;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19966.inp" -scrdir="/scratch/" chk=000201360-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 000201360 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 32 31 16 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000302 0.000077 0.107717 0.030401 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.024988e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1354.4492758228 200 452 200 68 68 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.12136099999987 AuxInfo=1/0/N:15,11,12,14,8,9,10,13,7,6,3,4,5,2,1/E:(2,3)(5,6)(11,12)/CRV:8.3,9.1,14.4,15.1/rA:32S1P4OOOOO1CCCCCC3CCHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s3;s4;s5;s8;s9;s6s7s10;s6;s14;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.073709 0.000000 3.265673 1.719078 0.000000 3.256363 1.718146 2.613497 0.000000 3.249404 1.739665 2.585421 2.731617 0.000000 4.586914 4.721248 5.911876 5.804447 3.669615 0.000000 3.877512 3.616827 5.146327 4.084889 2.847433 2.337793 0.000000 3.764088 2.757636 1.496630 3.220462 4.022524 7.216967 6.370258 0.000000 3.626932 2.799740 4.043971 1.499745 3.666390 5.989804 3.920717 4.522597 0.000000 3.438920 2.759334 3.653032 4.015837 1.460745 2.369268 2.487696 5.056032 4.705671 0.000000 5.115511 4.036484 2.410153 4.525480 4.939132 8.172967 7.554009 1.525096 5.913462 5.910666 0.000000 4.601173 3.634246 4.948545 2.494366 3.812520 5.685310 3.400920 5.712282 1.527694 4.716892 6.996405 0.000000 3.749740 3.528694 4.840559 4.456724 2.480260 1.388703 1.247750 6.158103 4.660756 1.531064 7.199057 4.372264 0.000000 5.450557 5.839588 7.203497 6.723499 4.933877 1.500332 2.793617 8.448905 6.600920 3.777995 9.510799 6.128738 2.459440 0.000000 5.114890 6.024817 7.483220 6.937802 5.537391 2.487383 3.369070 8.547409 6.663852 4.468397 9.717901 6.419233 3.213343 1.530440 0.000000 4.111737 2.998317 2.124452 2.833778 4.370730 7.691115 6.522239 1.105601 4.011624 5.570698 2.193437 5.267727 6.516062 8.832765 8.916291 0.000000 3.278609 2.949961 2.129296 3.662482 4.398926 7.180346 6.467184 1.107459 4.764408 5.214116 2.195748 6.067165 6.223098 8.350167 8.263311 1.807438 0.000000 2.965109 2.836046 4.284896 2.134082 3.876742 5.678156 3.734312 4.702802 1.107761 4.656366 6.189321 2.199056 4.459754 6.183728 6.014606 4.324711 4.687448 0.000000 4.375868 3.577195 4.523395 2.051737 4.604784 7.091245 5.010992 4.693499 1.103139 5.737950 6.037173 2.196505 5.761596 7.684624 7.693013 3.953485 4.967242 1.802349 0.000000 4.491878 3.612401 4.167807 4.773118 2.049889 2.636968 3.179463 5.631895 5.558319 1.102264 6.262981 5.417005 2.167594 4.079290 5.034053 6.197222 5.908421 5.637246 6.564977 0.000000 3.009057 2.862028 3.605261 4.411540 2.141445 2.599948 3.181050 4.862755 5.154475 1.106628 5.687458 5.425911 2.154247 4.009428 4.417709 5.530769 4.819580 4.928838 6.148981 1.797655 0.000000 5.761774 4.895586 3.387326 5.236006 5.961984 9.155357 8.483476 2.165458 6.521973 6.936981 1.105747 7.715359 8.178638 10.460007 10.571714 2.544506 2.546685 6.761646 6.494226 7.338328 6.661077 0.000000 5.184252 4.282065 2.657521 5.121532 4.980478 7.929660 7.633139 2.175655 6.532782 5.722981 1.103012 7.554263 7.105158 9.321165 9.544523 3.107449 2.536781 6.713746 6.799569 5.983111 5.361457 1.793691 0.000000 5.740013 4.313352 2.653277 4.568819 4.955044 8.389637 7.677506 2.173765 6.007953 6.046050 1.102905 6.931978 7.359405 9.750349 10.107935 2.531757 3.108364 6.464753 6.102032 6.266000 6.002528 1.793159 1.790694 0.000000 5.258167 4.595914 5.968708 3.443928 4.844057 6.270281 3.936129 6.628951 2.161558 5.618324 7.962073 1.107192 5.052662 6.476395 6.640989 6.112824 6.904100 2.560176 2.522269 6.346004 6.297344 8.617383 8.553705 7.931836 0.000000 5.363607 4.030515 5.055797 2.712389 4.017878 6.256310 4.053734 5.834357 2.176125 5.082008 6.965684 1.103415 4.921153 6.797244 7.265164 5.324031 6.370887 3.110839 2.549264 5.612196 5.893753 7.696696 7.579424 6.729628 1.791094 0.000000 4.321955 3.448764 4.905974 2.818240 3.240752 4.643007 2.343169 5.890292 2.181158 3.894421 7.152748 1.101998 3.362999 5.067975 5.470618 5.644568 6.196781 2.526235 3.110993 4.571778 4.673151 7.971634 7.562584 7.119011 1.792860 1.798023 0.000000 5.775831 5.940860 7.385820 6.558449 4.985385 2.124344 2.475148 8.652441 6.281690 4.053922 9.763147 5.584052 2.585336 1.104129 2.192649 8.914856 8.647383 5.962130 7.341357 4.345783 4.529781 10.720716 9.681113 9.916848 5.832620 6.207426 4.515376 0.000000 6.369626 6.721769 7.967655 7.683895 5.678482 2.057667 3.777554 9.255742 7.643334 4.405810 10.222189 7.132033 3.279595 1.101282 2.199948 9.709088 9.167392 7.260202 8.734528 4.475777 4.588837 11.197563 9.945631 10.441278 7.498332 7.733331 6.051153 1.809864 0.000000 6.079188 7.033742 8.539292 7.831053 6.558018 3.443280 4.174140 9.582546 7.409769 5.522549 10.786493 7.063024 4.189261 2.168057 1.105792 9.904808 9.283263 6.735812 8.403508 6.044319 5.518943 11.626311 10.635094 11.174585 7.138714 7.927703 6.135170 2.551808 2.546576 0.000000 5.066171 6.175418 7.497515 7.299699 5.767185 2.724675 4.050908 8.505194 7.180824 4.587721 9.602868 7.121375 3.614956 2.183296 1.103377 8.986929 8.126550 6.479567 8.203669 5.131959 4.279921 10.430346 9.324252 10.074301 7.430022 7.969082 6.199781 3.108994 2.548494 1.790160 0.000000 4.343987 5.354242 6.912260 6.141547 5.116093 2.787280 2.902465 7.883444 5.747986 4.276690 9.148947 5.600738 3.023840 2.182364 1.102778 8.162102 7.576381 5.024738 6.738748 5.036459 4.245933 9.954298 9.076191 9.563696 5.772914 6.525497 4.741067 2.523289 3.112593 1.789580 1.793935 0.000000 C8H17O5PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.12136099999987 AuxInfo=1/0/N:15,11,12,14,8,9,10,13,7,6,3,4,5,2,1/E:(2,3)(5,6)(11,12)/CRV:8.3,9.1,14.4,15.1/rA:32S1P4OOOOO1CCCCCC3CCHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s3;s4;s5;s8;s9;s6s7s10;s6;s14;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7065122 0.2534994 0.2262609 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 42559 LenC2= 7703 LenP2D= 23265. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 4.53D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 191 192 192 192 192 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1429.00095896207 -1428.91562613691 0.085332825162 -1429.28498697033 -0.369360833422 -1429.16666708700 0.118319883332 -1429.43772009779 -0.271053010794 -1429.46868645096 -0.030966353169 -1429.47230431391 -0.003617862948 -1429.47302317741 -0.000718863504 -1429.47306033184 -0.000037154423 -1429.47306821282 -0.000007880986 -1429.47278985518 0.000278357648 -1429.47279034898 -0.000000493802 -1429.47279054780 -0.000000198826 -1429.47279078902 -0.000000241219 -1429.47279083998 -0.000000050954 -1429.47279084456 -0.000000004585 -1429.47279084500 -0.000000000441 -1429.47279084506 -0.000000000055 -1429.47279084506 0.000000000002 -1429.47279085 19 1.424097961496e+03 -6.082576467718e+03 1.874556439554e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216596. IVT= 141346 IEndB= 141346 NGot= 939524096 MDV= 737367701 LenX= 737367701 LenY= 737327260 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= 20100 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206084754. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.07D-15 1.01D-09 XBig12= 2.12D+02 4.38D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.07D-15 1.01D-09 XBig12= 9.61D+01 3.42D+00. 96 vectors produced by pass 2 Test12= 9.07D-15 1.01D-09 XBig12= 4.01D-01 9.59D-02. 96 vectors produced by pass 3 Test12= 9.07D-15 1.01D-09 XBig12= 2.03D-04 1.70D-03. 59 vectors produced by pass 4 Test12= 9.07D-15 1.01D-09 XBig12= 2.06D-08 1.81D-05. 6 vectors produced by pass 5 Test12= 9.07D-15 1.01D-09 XBig12= 1.15D-12 9.43D-08. 1 vectors produced by pass 6 Test12= 9.07D-15 1.01D-09 XBig12= 1.59D-16 1.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 450 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.679 1.359 140.209 -8.166 -1.696 128.906 243.847 20.729 245.882 -36.297 -11.910 272.451 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1616.800S Sat Nov 4 00:50:21 2017 -88.06322 -76.51243 -18.81490 -18.80419 -18.79684 -18.79469 -18.77297 -10.03953 -9.97930 -9.96416 -9.95805 -9.95463 -9.89788 -9.89342 -9.87767 -7.66381 -6.48131 -5.69027 -5.67641 -5.67621 -4.69767 -4.69751 -4.69710 -1.01906 -0.98049 -0.94601 -0.93792 -0.92920 -0.72297 -0.70797 -0.68250 -0.67236 -0.66204 -0.59768 -0.57630 -0.56169 -0.52541 -0.50230 -0.47685 -0.46998 -0.45808 -0.44301 -0.42875 -0.41783 -0.41336 -0.40600 -0.40117 -0.39087 -0.36989 -0.36661 -0.35842 -0.34825 -0.34671 -0.33758 -0.33265 -0.32606 -0.31988 -0.30905 -0.30217 -0.29222 -0.28543 -0.27197 -0.26582 -0.25648 -0.25294 -0.23848 -0.21701 -0.21417 -0.07725 -0.05458 -0.01572 -0.00956 0.01280 0.04434 0.07820 0.08236 0.09150 0.09623 0.10069 0.10953 0.11174 0.11802 0.12850 0.13120 0.14555 0.15343 0.16165 0.16540 0.16829 0.16999 0.17122 0.17748 0.18766 0.18909 0.19070 0.19324 0.19674 0.19843 0.21303 0.23896 0.24945 0.25104 0.25523 0.26881 0.27295 0.27676 0.28454 0.28687 0.29250 0.29397 0.30274 0.30893 0.31415 0.32021 0.33144 0.33438 0.34378 0.38371 0.40738 0.41351 0.42720 0.44383 0.45273 0.47613 0.48773 0.49535 0.52484 0.53425 0.56402 0.59173 0.60127 0.63458 0.65083 0.66571 0.69393 0.69644 0.74318 0.76578 0.79805 0.80288 0.81415 0.83024 0.83596 0.85368 0.87086 0.87798 0.88740 0.90560 0.91595 0.92918 0.95712 0.96592 0.99096 1.00615 1.03272 1.04800 1.05854 1.06701 1.06987 1.08349 1.09179 1.09805 1.10014 1.10686 1.11394 1.13146 1.18766 1.20708 1.24815 1.26086 1.32552 1.34925 1.51797 1.55007 1.67533 1.70368 1.72860 4.57883 4.68189 4.75499 5.14503 5.15462 5.19834 6.23974 7.30489 22.35178 22.47336 22.47891 22.48876 22.55564 22.60731 22.61451 22.63698 41.43117 41.43430 41.49496 41.52925 41.53542 166.60031 191.50040 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S P O O O O O C C C C C C C C H H H H H H H H H H H H H H H H H -0.272948 0.927597 -0.470769 -0.474250 -0.434787 -0.264219 -0.240175 -0.216505 -0.240827 -0.389713 -0.654845 -0.661755 0.303680 -0.261569 -0.658500 0.231632 0.224123 0.228044 0.223205 0.274831 0.263182 0.208664 0.232998 0.237191 0.203530 0.225421 0.290916 0.236079 0.226669 0.217731 0.230862 0.254508 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 S P O O O O O C C C C C C C C -0.272948 0.927597 -0.470769 -0.474250 -0.434787 -0.264219 -0.240175 0.239250 0.210422 0.148300 0.024007 0.058111 0.303680 0.201180 0.044601 0.00000 -4.24531975e-01 -7.50419442e-02 2.06548854e-01 1.72679053e+02 1.35930865e+00 1.40208833e+02 -8.16612154e+00 -1.69568049e+00 1.28905864e+02 -11.6796 -10.5442 -0.0005 0.0010 0.0013 4.3369 7.8847 16.6680 27.5102 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 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|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 -11.0148 15.4436 27.2772 34.4966 40.7477 62.3856 75.5819 84.6176 87.3447 98.0182 148.7615 160.3797 172.0689 198.8323 216.9122 240.8920 244.9669 250.3937 281.3146 297.8112 318.4506 366.5747 385.5449 388.9326 419.3790 464.7100 506.9631 542.1482 644.1779 672.9196 687.7258 709.3118 790.5397 807.6704 810.6455 820.0087 866.6966 877.7050 884.8351 985.1985 1000.3061 1007.3635 1017.9116 1036.2383 1096.1309 1098.0406 1106.8704 1134.8218 1149.7403 1150.9452 1157.2036 1231.0859 1253.4841 1269.5095 1274.7628 1342.9712 1348.6879 1356.0281 1357.7641 1393.2101 1395.3820 1397.0466 1422.2025 1457.8596 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