Gaussian 09 GINC-KIMIK2062 CBGUSER 000126768 EM64L-G09RevD.01 18-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 239.1600031999999 0 1 AuxInfo=1/0/N:14,12,10,15,9,11,16,13,2,8,7,4,6,5,3,1/CRV:1.3,4.3,7.3,8.3,13.1,14.1/rA:25SFOOO1O1NNCCCCC3C3C3C3HHHHHHHHH/rB:;;;;;;;s3s7;s1s9;s1s3;s4s11;s5s7s8;s7;s2s14;s6s8s15;s9;s10;s10;s11;s12;s12;s14;s8;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1721.inp" -scrdir="/scratch/" chk=000126768.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000126768 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 32 19 16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 2 2 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 14 14 15 10 11 15 9 11 12 25 13 16 9 13 14 13 16 24 10 17 18 19 12 20 21 22 15 23 16 1.8 1.8126 1.3453 1.4321 1.4344 1.4185 0.9722 1.2331 1.2261 1.4356 1.4171 1.3905 1.4039 1.3883 1.0162 1.5214 1.0986 1.0949 1.0935 1.5176 1.0951 1.095 1.0945 1.3313 1.0836 1.4708 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 9 12 9 9 13 13 13 16 3 3 3 7 7 10 1 1 1 9 9 18 1 1 1 3 3 12 4 4 4 11 11 21 5 5 7 7 7 15 2 2 14 6 6 8 1 3 4 7 7 7 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 15 15 15 16 16 16 11 11 25 13 14 14 16 24 24 7 10 17 10 17 17 9 18 19 18 19 19 3 12 20 12 20 20 11 21 22 21 22 22 7 8 8 15 23 23 14 16 16 8 15 15 92.2038 107.9045 107.6107 121.2879 118.5709 120.1413 126.9075 116.4382 116.6543 108.7708 107.9715 108.5442 111.5898 109.0431 110.8467 102.7669 108.1475 112.3056 112.1775 112.5734 108.7353 108.9406 111.3313 109.0612 108.7832 108.4096 110.2563 108.8612 107.5746 108.9439 110.7931 112.1106 108.4387 123.6741 121.0419 115.2839 123.0583 117.9723 118.9571 122.4692 116.5752 120.9556 124.8079 121.5387 113.6533 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 11 11 11 10 10 10 11 11 11 9 9 9 25 25 25 13 13 13 14 14 14 9 9 14 14 9 9 13 13 16 16 24 24 13 13 24 24 3 3 3 7 7 7 17 17 17 1 1 1 3 3 3 20 20 20 7 7 23 23 2 2 14 14 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 10 10 10 11 11 11 9 9 9 11 11 11 12 12 12 9 9 9 9 9 9 13 13 13 13 14 14 14 14 13 13 13 13 16 16 16 16 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 9 18 19 3 12 20 7 10 17 1 12 20 11 21 22 3 10 17 3 10 17 5 8 5 8 15 23 15 23 5 7 5 7 6 15 6 15 1 18 19 1 18 19 1 18 19 4 21 22 4 21 22 4 21 22 2 16 2 16 6 8 6 8 22.191 -96.5973 143.4151 2.4913 122.456 -115.6617 168.7667 47.5148 -72.7119 -28.7249 -150.2537 89.8376 -58.2484 61.8646 179.2186 147.8969 -93.0937 29.6899 -32.0816 86.9279 -150.2885 -0.048 179.9991 179.9301 -0.0228 179.9908 -1.2985 0.0121 178.7228 -179.9368 0.0175 0.0497 -179.996 179.9716 -0.0007 -0.0149 -179.9872 -43.2901 72.6377 -164.3312 -162.7736 -46.8458 76.1853 75.4795 -168.5927 -45.5615 -60.5245 -178.6259 60.0785 59.5333 -58.568 -179.8636 178.289 60.1876 -61.108 -179.9726 0.0062 1.3287 -178.6924 -0.005 179.9684 -179.985 -0.0117 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 150 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 25 25 25 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= 7021 NPrTT= 35873 LenC2= 6284 LenP2D= 20945. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.78D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00315 0.00451 0.00701 0.00864 0.01432 0.01459 0.01532 0.01613 0.01746 0.02047 0.02130 0.02489 0.03491 0.03893 0.04497 0.04745 0.04948 0.05057 0.05277 0.05767 0.06058 0.06341 0.08436 0.09488 0.10745 0.10811 0.11697 0.13998 0.14980 0.15875 0.16060 0.16544 0.16876 0.18098 0.19442 0.21147 0.22179 0.22917 0.23728 0.24372 0.24999 0.25029 0.25451 0.25606 0.27713 0.28552 0.31172 0.33916 0.33988 0.34240 0.34263 0.34339 0.34384 0.34589 0.35815 0.36780 0.38538 0.40340 0.41785 0.42715 0.43307 0.44921 0.45388 0.48091 0.53100 0.53545 0.58029 0.89245 0.92535 RFO step: Lambda=-9.41529710D-08. 1 2 3 0.00154832 0.00000113 0.00000000 0.00000070 0.00000009 0.00000009 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 3.56464 3.67639 2.62958 2.80026 2.75223 2.74832 1.87393 2.37743 2.37364 2.76546 2.69508 2.64194 2.65112 2.70367 1.93862 2.92793 2.08859 2.08082 2.07942 2.89476 2.09013 2.10154 2.08279 2.58188 2.06331 2.77676 1.57672 1.91042 1.88037 2.05923 2.09388 2.12829 2.25598 2.00934 2.01783 1.86464 1.87552 1.92622 1.99163 1.86319 1.94136 1.84740 1.90833 1.90471 1.95224 1.92737 1.92190 1.85647 1.99539 1.84419 1.88426 1.93598 1.94605 1.98009 1.94120 1.85244 1.87995 1.91448 1.89428 2.14942 2.15170 1.98199 2.11946 2.04176 2.12175 2.09587 2.04923 2.13804 2.12034 2.22068 1.94216 0.23621 -1.86948 2.31056 0.22443 2.30214 -1.83444 3.02069 0.87635 -1.24326 -0.65935 -2.80838 1.33782 -0.93027 1.19234 -3.03377 2.10434 -2.10868 0.04337 -0.97419 1.09597 -3.03516 0.04400 -3.11022 3.12122 -0.03301 3.10646 -0.01312 0.03049 -3.08909 -3.13484 0.01941 -0.00234 -3.13128 3.13724 -0.00175 0.00478 -3.13421 -0.65007 1.42682 -2.70936 -2.71404 -0.63715 1.50986 1.46005 -2.74625 -0.59925 -1.13690 2.98980 0.93116 0.92506 -1.23143 2.99312 3.05585 0.89937 -1.15927 -3.14077 -0.01036 -0.02221 3.10821 -0.01180 3.12700 3.14069 -0.00369 0.00003 -0.00008 -0.00001 -0.00006 0.00001 -0.00002 -0.00003 -0.00004 -0.00008 -0.00002 -0.00001 -0.00001 -0.00002 0.00004 -0.00001 -0.00006 0.00002 0.00000 -0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00002 -0.00005 0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00003 0.00009 0.00000 -0.00005 0.00001 0.00002 0.00001 0.00001 0.00001 0.00006 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00004 0.00010 -0.00011 0.00011 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00003 0.00004 0.00003 -0.00008 -0.00007 0.00005 -0.00004 -0.00003 0.00004 0.00005 0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00003 0.00001 0.00003 -0.00002 -0.00004 0.00000 -0.00003 0.00004 0.00000 -0.00001 -0.00003 0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00027 0.00031 0.00025 -0.00022 -0.00020 -0.00021 0.00016 0.00012 0.00020 0.00011 0.00010 0.00011 -0.00017 -0.00017 -0.00015 0.00130 0.00131 0.00125 0.00099 0.00100 0.00094 -0.00024 -0.00007 0.00008 0.00025 0.00017 0.00016 -0.00015 -0.00016 0.00008 -0.00009 0.00017 -0.00001 0.00044 -0.00015 0.00035 -0.00024 -0.00029 -0.00029 -0.00022 -0.00029 -0.00029 -0.00023 -0.00030 -0.00030 -0.00023 0.00032 0.00030 0.00034 0.00035 0.00033 0.00037 0.00033 0.00031 0.00035 -0.00009 -0.00014 -0.00008 -0.00013 -0.00041 0.00023 -0.00037 0.00027 0.00014 -0.00058 0.00003 -0.00009 0.00026 -0.00005 -0.00006 -0.00002 -0.00005 0.00006 -0.00004 -0.00002 0.00000 0.00001 -0.00002 -0.00029 0.00003 -0.00001 -0.00004 0.00003 -0.00002 -0.00001 -0.00002 -0.00003 0.00000 0.00000 0.00007 0.00012 -0.00016 0.00001 0.00000 -0.00001 -0.00004 0.00007 -0.00003 0.00003 0.00005 -0.00002 -0.00005 -0.00012 0.00010 -0.00011 -0.00018 0.00005 0.00009 0.00014 0.00000 0.00020 -0.00005 0.00015 -0.00020 -0.00016 0.00007 -0.00021 0.00005 -0.00008 0.00013 0.00011 0.00000 -0.00002 -0.00003 0.00004 -0.00001 0.00017 -0.00016 -0.00001 -0.00002 0.00002 0.00004 -0.00003 -0.00001 0.00081 0.00087 0.00094 -0.00103 -0.00118 -0.00102 -0.00041 -0.00039 -0.00054 0.00098 0.00105 0.00119 -0.00020 -0.00014 -0.00016 0.00027 0.00032 0.00033 0.00023 0.00028 0.00029 0.00025 -0.00018 0.00030 -0.00014 0.00000 0.00017 -0.00004 0.00013 -0.00010 0.00034 -0.00027 0.00017 -0.00015 -0.00031 0.00002 -0.00014 -0.00044 -0.00069 -0.00052 -0.00049 -0.00073 -0.00056 -0.00037 -0.00061 -0.00045 0.00008 0.00006 -0.00007 0.00016 0.00013 0.00000 -0.00012 -0.00015 -0.00028 0.00018 0.00007 0.00001 -0.00011 -0.00020 -0.00003 -0.00008 0.00009 0.00011 -0.00050 0.00004 -0.00014 0.00027 -0.00003 -0.00006 -0.00001 -0.00004 0.00012 -0.00008 -0.00002 0.00000 0.00002 -0.00002 -0.00025 0.00003 -0.00001 -0.00004 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00006 0.00008 -0.00006 -0.00009 0.00011 0.00001 -0.00004 0.00006 -0.00002 0.00002 0.00005 0.00002 -0.00002 -0.00009 0.00002 -0.00018 -0.00013 0.00001 0.00006 0.00018 0.00005 0.00021 -0.00005 0.00014 -0.00019 -0.00017 0.00006 -0.00018 0.00006 -0.00005 0.00011 0.00007 -0.00001 -0.00005 0.00001 0.00004 -0.00002 0.00013 -0.00012 -0.00001 -0.00001 0.00002 0.00004 -0.00003 -0.00001 0.00107 0.00118 0.00119 -0.00125 -0.00138 -0.00123 -0.00025 -0.00027 -0.00034 0.00109 0.00114 0.00130 -0.00037 -0.00031 -0.00032 0.00156 0.00163 0.00158 0.00121 0.00128 0.00123 0.00002 -0.00025 0.00038 0.00011 0.00017 0.00033 -0.00019 -0.00003 -0.00002 0.00024 -0.00010 0.00017 0.00029 -0.00046 0.00037 -0.00038 -0.00073 -0.00097 -0.00074 -0.00078 -0.00102 -0.00079 -0.00067 -0.00091 -0.00067 0.00040 0.00036 0.00027 0.00050 0.00047 0.00037 0.00020 0.00016 0.00007 0.00009 -0.00007 -0.00008 -0.00023 -0.00061 0.00020 -0.00045 0.00035 3.56474 3.67589 2.62962 2.80013 2.75250 2.74829 1.87387 2.37742 2.37360 2.76559 2.69500 2.64193 2.65112 2.70368 1.93861 2.92768 2.08862 2.08081 2.07938 2.89476 2.09011 2.10153 2.08277 2.58186 2.06331 2.77676 1.57678 1.91049 1.88031 2.05913 2.09398 2.12830 2.25594 2.00940 2.01781 1.86466 1.87557 1.92623 1.99162 1.86310 1.94138 1.84721 1.90820 1.90472 1.95230 1.92755 1.92195 1.85668 1.99534 1.84434 1.88407 1.93581 1.94611 1.97991 1.94126 1.85239 1.88006 1.91455 1.89427 2.14937 2.15171 1.98203 2.11944 2.04189 2.12163 2.09585 2.04922 2.13806 2.12038 2.22066 1.94215 0.23728 -1.86830 2.31176 0.22317 2.30076 -1.83567 3.02044 0.87608 -1.24361 -0.65825 -2.80724 1.33912 -0.93064 1.19203 -3.03409 2.10590 -2.10705 0.04495 -0.97298 1.09725 -3.03393 0.04402 -3.11047 3.12160 -0.03289 3.10663 -0.01279 0.03030 -3.08912 -3.13486 0.01965 -0.00244 -3.13112 3.13753 -0.00221 0.00515 -3.13459 -0.65080 1.42585 -2.71010 -2.71482 -0.63817 1.50907 1.45938 -2.74716 -0.59992 -1.13650 2.99016 0.93143 0.92556 -1.23096 2.99349 3.05606 0.89953 -1.15920 -3.14068 -0.01043 -0.02228 3.10798 -0.01241 3.12720 3.14024 -0.00334 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000018 0.005566 0.001548 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.760600e-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 1 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 14 14 15 10 11 15 9 11 12 25 13 16 9 13 14 13 16 24 10 17 18 19 12 20 21 22 15 23 16 1.8863 1.9455 1.3915 1.4818 1.4564 1.4543 0.9916 1.2581 1.2561 1.4634 1.4262 1.3981 1.4029 1.4307 1.0259 1.5494 1.1052 1.1011 1.1004 1.5318 1.106 1.1121 1.1022 1.3663 1.0919 1.4694 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 9 12 9 9 13 13 13 16 3 3 3 7 7 10 1 1 1 9 9 18 1 1 1 3 3 12 4 4 4 11 11 21 5 5 7 7 7 15 2 2 14 6 6 8 1 3 4 7 7 7 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 15 15 15 16 16 16 11 11 25 13 14 14 16 24 24 7 10 17 10 17 17 9 18 19 18 19 19 3 12 20 12 20 20 11 21 22 21 22 22 7 8 8 15 23 23 14 16 16 8 15 15 90.3395 109.4587 107.7374 117.985 119.9703 121.942 129.2583 115.1267 115.6131 106.8362 107.4595 110.3642 114.1122 106.753 111.2315 105.8479 109.3393 109.1317 111.8552 110.4302 110.1167 106.3676 114.3274 105.6646 107.9603 110.9237 111.5004 113.4509 111.2226 106.1369 107.7133 109.6914 108.5341 123.1528 123.2832 113.5598 121.4359 116.9843 121.5674 120.0843 117.4122 122.5006 121.4865 127.2357 111.2775 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 11 11 11 10 10 10 11 11 11 9 9 9 25 25 25 13 13 13 14 14 14 9 9 14 14 9 9 13 13 16 16 24 24 13 13 24 24 3 3 3 7 7 7 17 17 17 1 1 1 3 3 3 20 20 20 7 7 23 23 2 2 14 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 10 10 10 11 11 11 9 9 9 11 11 11 12 12 12 9 9 9 9 9 9 13 13 13 13 14 14 14 14 13 13 13 13 16 16 16 16 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 9 18 19 3 12 20 7 10 17 1 12 20 11 21 22 3 10 17 3 10 17 5 8 5 8 15 23 15 23 5 7 5 7 6 15 6 15 1 18 19 1 18 19 1 18 19 4 21 22 4 21 22 4 21 22 2 16 2 16 6 8 6 13.5337 -107.113 132.3856 12.8588 131.9028 -105.1058 173.0728 50.2114 -71.2338 -37.7777 -160.9083 76.6516 -53.3005 68.316 -173.8225 120.5698 -120.8184 2.485 -55.8172 62.7946 -173.902 2.5212 -178.2027 178.8327 -1.8912 177.987 -0.7516 1.747 -176.9916 -179.613 1.112 -0.1343 -179.4093 179.7505 -0.1003 0.2738 -179.5769 -37.2461 81.7509 -155.2351 -155.5028 -36.5057 86.5083 83.6545 -157.3485 -34.3344 -65.1394 171.303 53.3517 53.002 -70.5556 171.4931 175.0876 51.53 -66.4214 -179.953 -0.5935 -1.2723 178.0872 -0.676 179.1641 179.9483 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 239.1600031999999 AuxInfo=1/0/N:14,12,10,15,9,11,16,13,2,8,7,4,6,5,3,1/CRV:1.3,4.3,7.3,8.3,13.1,14.1/rA:25SFOOO1O1NNCCCCC3C3C3C3HHHHHHHHH/rB:;;;;;;;s3s7;s1s9;s1s3;s4s11;s5s7s8;s7;s2s14;s6s8s15;s9;s10;s10;s11;s12;s12;s14;s8;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.710035 0.000000 2.651515 4.775803 0.000000 3.060730 5.665859 2.782325 0.000000 5.009334 5.407887 4.130442 6.608292 0.000000 7.861083 2.718627 6.080932 7.742760 4.615318 0.000000 3.915353 3.633062 2.331332 4.564026 2.338007 4.073869 0.000000 6.166769 3.611046 4.652432 6.814650 2.297135 2.318184 2.382947 0.000000 2.600951 4.774137 1.432139 3.798641 2.853393 5.508046 1.435596 3.723060 0.000000 1.800024 5.410387 2.389573 3.652908 3.558267 6.227792 2.445966 4.509164 1.521358 0.000000 1.812566 6.075978 1.434354 2.388953 5.063317 7.467184 3.578028 5.941324 2.317637 2.603153 0.000000 2.754948 6.333260 2.400474 1.418499 6.422333 8.172999 4.627389 6.973692 3.592583 3.726426 1.517601 0.000000 4.918866 4.175296 3.607830 5.962867 1.233081 3.623010 1.417066 1.403911 2.486368 3.333572 4.772119 5.957496 0.000000 4.556857 2.346278 2.661740 4.270082 3.577896 3.550305 1.390508 2.715729 2.429774 3.222574 4.001143 4.640112 2.433195 0.000000 5.853203 1.345258 3.958690 5.397020 4.063263 2.356561 2.392803 2.393573 3.675120 4.411162 5.320694 5.875317 2.830408 1.331304 0.000000 6.659814 2.396563 4.903592 6.695689 3.598728 1.226108 2.847998 1.388283 4.282643 5.042790 6.276910 7.054628 2.497834 2.439303 1.470848 0.000000 2.927223 5.607331 2.063654 4.607080 2.515915 5.989184 2.072919 3.963052 1.098587 2.170479 2.653733 4.108457 2.600142 3.289295 4.422822 4.779717 0.000000 2.380491 4.883066 2.776235 3.382305 4.134364 5.957597 2.650369 4.573661 2.184273 1.094946 3.111853 3.870934 3.647135 2.980541 4.060565 4.844726 3.087314 0.000000 2.435165 5.997718 3.347069 4.709567 3.235183 6.394760 2.873244 4.503239 2.188043 1.093517 3.530857 4.744580 3.312718 3.859233 4.897015 5.248641 2.461822 1.778721 0.000000 2.404384 6.824295 2.061234 3.340908 5.218524 8.020870 4.100717 6.353784 2.803438 3.306666 1.095084 2.157101 5.117973 4.702727 5.995401 6.825022 2.707683 4.020702 4.054048 0.000000 3.733234 6.266730 2.655252 2.036959 6.762348 8.192738 4.905651 7.144668 4.039651 4.504545 2.163797 1.095012 6.226309 4.776016 5.916881 7.128016 4.497758 4.653167 5.541964 2.506198 0.000000 2.978800 7.394375 3.368214 2.053776 7.226802 9.230384 5.584031 7.956478 4.427749 4.346140 2.179751 1.094461 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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 -88.09922 -24.30994 -18.83105 -18.77959 -18.77433 -18.76852 -14.10348 -14.08079 -10.07906 -10.04172 -10.04046 -10.01585 -10.00242 -9.98971 -9.96814 -9.95497 -7.70404 -5.72737 -5.72254 -5.71164 -1.16023 -1.04567 -1.02801 -1.00046 -0.96667 -0.94094 -0.89465 -0.78580 -0.77221 -0.74019 -0.67123 -0.66524 -0.62770 -0.60389 -0.58631 -0.56387 -0.54643 -0.51437 -0.49801 -0.48764 -0.47886 -0.46795 -0.46699 -0.45182 -0.44147 -0.42727 -0.40916 -0.40404 -0.39795 -0.39081 -0.38364 -0.37581 -0.36228 -0.35299 -0.34125 -0.30862 -0.29607 -0.27847 -0.27479 -0.26999 -0.24046 -0.23854 -0.23309 -0.21219 -0.09240 -0.06025 -0.02017 0.00207 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4.511694 4.505023 2.167738 1.102166 6.804311 5.906767 7.170045 8.208055 4.911808 4.877926 5.359061 2.571213 1.797426 0.000000 4.083895 2.649679 2.675253 3.725630 4.486941 4.582592 2.128846 3.819222 2.641075 2.928711 3.807154 4.315814 3.431497 1.091859 2.149595 3.484874 3.697700 2.355251 3.798844 4.706428 4.784537 5.237891 0.000000 7.226712 4.509879 5.385873 7.883565 2.531916 2.534458 3.286516 1.025875 4.524968 5.569997 6.705602 7.771495 2.059812 3.754538 3.325572 2.090062 4.465925 5.696049 5.608822 6.883507 7.799450 8.754475 4.844793 0.000000 3.620612 5.052267 2.408572 0.991641 6.087415 7.078340 4.096659 6.114221 3.622477 3.895378 2.622752 1.994298 5.392670 3.729188 4.776489 6.001135 4.497342 3.749416 4.993016 3.622493 2.429938 2.873405 2.902739 7.072194 0.000000 0.8335687 0.2621450 0.2267614 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= 181 181 181 181 181 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 7021 NPrTT= 35873 LenC2= 6247 LenP2D= 20639. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.95D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 181 181 181 181 181 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1217.15827697086 -1216.78060460935 0.377672361505 -1217.39331688903 -0.612712279676 -1217.45790981476 -0.064592925730 -1217.48035782562 -0.022448010862 -1217.48616346858 -0.005805642953 -1217.48702335300 -0.000859884424 -1217.48706865561 -0.000045302605 -1217.48707837458 -0.000009718970 -1217.48708022573 -0.000001851151 -1217.48701294464 0.000067281092 -1217.48701298605 -0.000000041418 -1217.48701302125 -0.000000035197 -1217.48701320125 -0.000000180004 -1217.48701324095 -0.000000039695 -1217.48701324178 -0.000000000832 -1217.48701324188 -0.000000000101 -1217.48701324187 0.000000000010 -1217.48701324188 -0.000000000011 -1217.48701324 19 1.214208786044e+03 -5.429184701180e+03 1.716792383387e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 402653184 MDV= 251296429 LenX= 251296429 LenY= 251261392 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.12133268e+00 -5.77468298e-01 5.07873056e-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 16 9 8 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.041360567 -0.028694563 -0.030415700 0.005016910 0.032782193 -0.003383659 0.007989508 0.021375971 0.005612894 -0.012292948 0.017901026 -0.026694101 -0.012415026 -0.036406480 0.003090538 0.052039744 0.005776675 -0.002044733 0.027847090 0.012244627 0.005137111 -0.010969112 -0.002401611 -0.000016823 0.009553371 -0.023113547 -0.001210558 0.012105946 0.002142173 -0.013546745 -0.021078838 0.007405856 0.035080822 0.003812550 0.002496774 0.010651802 0.001754912 0.015976623 0.001219751 -0.027055696 0.006235581 -0.005090714 0.018908819 -0.029716092 0.002417487 -0.027539355 0.019498805 -0.000159759 0.002821400 -0.008558831 -0.000892323 0.007186988 0.004359430 -0.001282590 -0.000296330 -0.005207085 0.001793740 -0.003921510 -0.006173370 0.005045228 -0.001534357 -0.001969045 0.014754962 -0.003184361 -0.002694656 -0.003267909 -0.006652699 -0.000143674 0.002335383 0.003526502 -0.007089277 0.000567887 0.015737056 0.003972496 0.000298008 0.052039744 0.015823578 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1217.51503648830 -1217.51507910644 -0.000042618140 -1217.51507809698 0.000001009467 -1217.51507956373 -0.000001466758 -1217.51507959252 -0.000000028790 -1217.51507964875 -0.000000056229 -1217.51507965011 -0.000000001362 -1217.51507965031 -0.000000000201 -1217.51507965036 -0.000000000048 -1217.51507965036 0.000000000006 -1217.51507965 10 1.212920043637e+03 -5.362221329852e+03 1.684222910455e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 402653184 MDV= 251296429 LenX= 251296429 LenY= 251261392 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 -88.103360 -24.309189 -18.827199 -18.783918 -18.778959 -18.776113 -14.110215 -14.085400 -10.082562 -10.053015 -10.043483 -10.028805 -10.010490 -10.006002 -9.973130 -9.964457 -7.704093 -5.727609 -5.723523 -5.712217 -1.141602 -1.027068 -1.006403 -0.989246 -0.947320 -0.934254 -0.887462 -0.774680 -0.751795 -0.732060 -0.670634 -0.666389 -0.623674 -0.596706 -0.575179 -0.559434 -0.541311 -0.506047 -0.484704 -0.481484 -0.469633 -0.461423 -0.458749 -0.451893 -0.430516 -0.418751 -0.409344 -0.398349 -0.394603 -0.390927 -0.381117 -0.360822 -0.358890 -0.354739 -0.338046 -0.310927 -0.297864 -0.277738 -0.276123 -0.265867 -0.245609 -0.240734 -0.238217 -0.215316 -0.110254 -0.070063 -0.044637 -0.014028 -0.000259 0.002545 0.027049 0.042755 0.059834 0.068451 0.076017 0.087162 0.090994 0.100005 0.108001 0.112238 0.117276 0.132138 0.144837 0.154237 0.168490 0.171387 0.181650 0.192514 0.198807 0.216177 0.224275 0.230834 0.244714 0.263095 0.273213 0.274924 0.283975 0.292889 0.298748 0.301132 0.309295 0.315467 0.319035 0.334473 0.338264 0.360614 0.366133 0.371884 0.395563 0.403244 0.408517 0.427512 0.437575 0.464006 0.476898 0.498332 0.506750 0.521984 0.551707 0.567415 0.593547 0.597931 0.616690 0.621712 0.657752 0.667923 0.679339 0.700709 0.730292 0.740029 0.755335 0.757886 0.773612 0.787337 0.799262 0.828549 0.836507 0.847968 0.867850 0.871947 0.900129 0.905800 0.928550 0.932091 0.951799 0.972466 0.980471 1.001503 1.030247 1.037320 1.063932 1.075855 1.086874 1.108524 1.126585 1.170061 1.214909 1.245791 1.296919 1.358389 1.412887 1.610205 1.630209 1.676661 1.714233 1.915758 5.123203 5.129574 5.192927 7.349274 22.254892 22.346565 22.414675 22.470419 22.485036 22.560389 22.571229 22.619569 31.417173 31.432386 41.461597 41.486039 41.504840 41.525315 52.958954 191.585337 121.096251 37.167579 29.116982 29.117412 29.117167 29.118859 22.044860 22.043781 15.958855 15.956891 15.959971 15.955830 15.959082 15.954631 15.958769 15.956042 18.393019 17.453765 17.459067 17.474554 3.653911 2.215872 2.420196 2.593867 2.500360 2.320640 2.198918 1.853824 1.880357 1.858211 1.694444 1.792321 2.020506 1.824702 1.736772 1.671328 1.957084 1.453996 1.439241 2.248217 1.471924 1.618033 1.603061 1.661044 1.371947 2.043554 2.034292 1.719089 2.535868 1.554313 1.821423 2.233247 1.650751 2.820194 1.965103 2.054443 2.164838 2.309093 2.172137 2.319768 2.466535 2.141784 2.242027 1.887419 1.970828 2.279919 2.128352 2.184413 2.176747 2.329337 2.299136 1.775991 1.793421 1.505727 2.211927 1.899236 1.739516 1.986088 2.233881 2.018571 1.864036 1.761202 1.532657 1.820954 1.388711 1.467422 1.576756 1.298557 1.956538 1.713753 1.519245 2.305641 1.607531 1.739242 1.801783 1.995203 1.369943 1.706694 1.837735 1.699229 2.227952 2.005003 2.216699 2.136216 1.902219 1.893941 1.841775 1.812686 2.014497 2.036934 2.019526 1.903974 3.306867 1.852074 3.309826 2.126135 3.396791 2.486176 2.188519 2.334920 2.565951 2.412510 2.500294 2.242871 2.412499 2.340457 2.641735 2.504197 2.714698 2.775266 2.756487 2.798000 2.903606 2.657509 2.637335 2.961274 2.855106 2.849122 3.005568 2.773280 2.671505 3.135986 2.986735 2.965384 2.996373 2.914110 2.997816 2.893536 2.924807 2.912649 2.867234 3.055680 3.044481 2.710203 2.738189 3.015059 2.841401 2.977875 3.169778 3.702408 3.773711 4.806266 5.135611 5.180833 5.180283 6.413937 13.858494 13.873425 13.864835 29.706404 57.402158 57.396883 57.403778 57.411100 57.393609 57.382339 57.382481 57.400077 80.074900 80.075370 105.852455 105.846217 105.845228 105.842993 135.434453 495.139595 1.212920043637D+03 PT2151.800S 2017-07-18T03:04:41.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S F O O O O N N C C C C C C C C H H H H H H H H H 0.327023 -0.136248 -0.254483 -0.394505 -0.227223 -0.195905 -0.171709 -0.384748 0.027677 -0.764851 -0.418557 -0.330807 0.211681 -0.181249 0.169417 0.083570 0.297193 0.291531 0.309962 0.291686 0.220634 0.239396 0.276375 0.372243 0.341899 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 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0.42655 1.13237 0.85947 0.95019 0.90302 1.04763 1.12976 1.25701 0.26427 0.39693 0.47417 1.13253 0.85917 0.97497 0.85884 1.27367 1.03191 1.07376 0.42492 0.24935 0.36843 1.13256 0.85910 0.98069 0.85882 1.04209 1.25171 1.06984 0.21825 0.41574 0.37723 1.15915 0.83110 0.82427 0.69926 0.97305 0.99872 1.12933 0.10559 0.11088 0.35653 1.15920 0.83106 0.83175 0.73015 0.97987 1.01258 1.12192 0.14490 0.18142 0.41746 1.17449 0.81403 0.75361 0.54128 0.74805 0.88779 0.88321 -0.01456 0.07376 0.07628 1.17431 0.81420 0.71847 0.78984 0.80034 0.96824 0.88584 0.11833 0.32781 0.13237 1.17457 0.81398 0.73797 0.71220 0.71789 0.94333 0.84193 0.01978 0.18773 0.17042 1.17438 0.81422 0.74274 0.60612 0.93655 0.76390 0.89671 0.17410 0.06420 0.13369 1.17444 0.81440 0.79348 0.11648 0.84436 0.85802 0.80317 0.14724 0.06520 0.14398 1.17431 0.81420 0.76192 0.45420 0.96532 0.83398 0.81478 0.06649 0.07653 0.20792 1.17434 0.81410 0.76293 0.35298 0.93427 0.72732 0.87516 -0.03268 0.04844 0.17046 1.17449 0.81411 0.79204 0.22791 0.88913 0.83032 0.78703 0.06787 0.13261 0.16681 0.50619 0.20562 0.51157 0.20457 0.50627 0.20675 0.51123 0.21873 0.51051 0.27431 0.51128 0.25661 0.50436 0.20498 0.47879 0.14745 0.48514 0.16848 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 S F O O O O N N C C C C C C C C H H H H H H H H H 0.232750 -0.157483 -0.261666 -0.414819 -0.247549 -0.206020 -0.187880 -0.410308 0.062072 -0.729757 -0.319798 -0.306609 0.239230 -0.169679 0.172680 0.117685 0.288188 0.283857 0.286984 0.270039 0.215180 0.232102 0.290659 0.373754 0.346388 0.00000 -1.01517637e+00 -8.69995390e-01 1.96057717e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5803 -2.2113 0.4983 3.4346 -119.0274 -112.1175 -97.6125 -1.9899 -6.4947 4.7751 -9.4416 -2.5317 11.9733 -1.9899 -6.4947 4.7751 19.7423 16.4834 25.7078 43.0718 -66.6297 60.4538 32.5345 4.6937 4.0172 -0.0403 -4757.5858 -1200.4723 -485.6416 -130.0005 -214.3691 31.2575 61.2046 -87.0228 32.6630 -1043.7000 -792.3115 -265.7074 1.6318 -29.2392 -10.3750 0 -1217.5150797 5.106E-9 3.705E-5 -7.0196125,-1.8822563,8.9018688,-1.4794283,-4.8286474,3.5502022 C01 [X(C8H9F1N2O4S1)] -1.0151764 -0.8699954 0.1960577 @ -0.000032764 0.000043746 0.000075525 -0.000001796 -0.000001800 0.000003198 0.000060969 -0.000035619 0.000018488 0.000035287 -0.000020671 0.000010742 0.000000397 0.000034982 -0.000035913 -0.000075770 -0.000031365 -0.000040739 -0.000006437 -0.000002125 -0.000000065 -0.000034428 -0.000066102 -0.000012660 -0.000070096 0.000073926 -0.000066666 0.000086024 -0.000051551 0.000068798 -0.000032723 -0.000022910 -0.000085458 0.000014059 -0.000001584 0.000005368 0.000010439 -0.000022807 0.000024200 -0.000003006 -0.000053277 0.000007935 -0.000028715 0.000013098 -0.000039691 0.000099117 0.000081340 0.000046731 0.000004478 -0.000010308 0.000016150 -0.000031275 0.000009467 -0.000005566 -0.000001048 0.000024465 -0.000015962 0.000012342 0.000001560 0.000006165 -0.000001834 -0.000002460 0.000010375 0.000007268 0.000002286 0.000019489 0.000015103 0.000037806 0.000003967 0.000006544 0.000009769 -0.000018795 -0.000032136 -0.000009866 0.000004383 239.1600031999999 AuxInfo=1/0/N:14,12,10,15,9,11,16,13,2,8,7,4,6,5,3,1/CRV:1.3,4.3,7.3,8.3,13.1,14.1/rA:25SFOOO1O1NNCCCCC3C3C3C3HHHHHHHHH/rB:;;;;;;;s3s7;s1s9;s1s3;s4s11;s5s7s8;s7;s2s14;s6s8s15;s9;s10;s10;s11;s12;s12;s14;s8;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000126768 EM64L-G09RevD.01 18-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H9FN2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 239.1600031999999 0 1 AuxInfo=1/0/N:14,12,10,15,9,11,16,13,2,8,7,4,6,5,3,1/CRV:1.3,4.3,7.3,8.3,13.1,14.1/rA:25SFOOO1O1NNCCCCC3C3C3C3HHHHHHHHH/rB:;;;;;;;s3s7;s1s9;s1s3;s4s11;s5s7s8;s7;s2s14;s6s8s15;s9;s10;s10;s11;s12;s12;s14;s8;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2418.inp" -scrdir="/scratch/" chk=000126768-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000126768 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 32 19 16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000217 0.000072 0.114815 0.033959 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.961045e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1247.5633213809 186 432 186 64 64 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 25 25 25 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 0 239.1600031999999 AuxInfo=1/0/N:14,12,10,15,9,11,16,13,2,8,7,4,6,5,3,1/CRV:1.3,4.3,7.3,8.3,13.1,14.1/rA:25SFOOO1O1NNCCCCC3C3C3C3HHHHHHHHH/rB:;;;;;;;s3s7;s1s9;s1s3;s4s11;s5s7s8;s7;s2s14;s6s8s15;s9;s10;s10;s11;s12;s12;s14;s8;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.706287 0.000000 2.739137 5.044257 0.000000 3.378459 5.990990 2.833187 0.000000 5.343395 5.515168 3.863885 6.670388 0.000000 8.097995 2.879737 6.174813 8.021068 4.686548 0.000000 4.071433 3.680461 2.365082 4.797359 2.362031 4.139473 0.000000 6.396602 3.675523 4.536898 6.937730 2.342669 2.345614 2.366770 0.000000 2.748658 4.865999 1.481836 4.065821 2.811530 5.602219 1.463420 3.714044 0.000000 1.886325 5.319641 2.444213 4.129462 3.942811 6.425107 2.528798 4.736139 1.549396 0.000000 1.945460 6.345007 1.456418 2.496968 4.872216 7.609246 3.658254 5.895800 2.398934 2.717816 0.000000 2.930303 6.733821 2.417349 1.454349 6.185313 8.351661 4.738720 6.914374 3.713711 3.964769 1.531839 0.000000 5.186923 4.257131 3.460874 6.097705 1.258082 3.674555 1.426173 1.402913 2.476745 3.613809 4.706334 5.876201 0.000000 4.571421 2.389361 2.874300 4.574957 3.627664 3.662671 1.398057 2.728706 2.477957 3.116332 4.200368 4.933678 2.469471 0.000000 5.928282 1.391513 4.139565 5.697052 4.123795 2.443457 2.411163 2.394135 3.741009 4.399092 5.518534 6.161245 2.865736 1.366275 0.000000 6.853764 2.445026 4.955107 6.913525 3.695363 1.256074 2.885346 1.430718 4.348134 5.198547 6.377643 7.179099 2.560365 2.486614 1.469400 0.000000 3.164817 5.723325 2.134767 4.848120 2.260710 6.004423 2.072576 3.850545 1.105234 2.205097 2.752086 4.204120 2.459962 3.359797 4.480855 4.789031 0.000000 2.479192 4.653549 2.899449 4.081606 4.517217 6.116783 2.678266 4.781769 2.209823 1.101124 3.342553 4.302021 3.910180 2.753307 3.949559 4.946354 3.101060 0.000000 2.475808 5.938844 3.371048 5.191362 3.861189 6.705217 3.014535 4.900238 2.191285 1.100382 3.562725 4.916620 3.760933 3.787329 4.937076 5.522264 2.411759 1.804652 0.000000 2.483976 7.157888 2.120155 3.450412 4.795478 8.101587 4.122790 6.191037 2.802187 3.290219 1.106049 2.193585 4.907773 4.921197 6.203525 6.875091 2.706649 4.127820 3.894962 0.000000 3.887816 6.987687 2.728312 2.126693 6.281576 8.423983 5.038284 7.005570 4.148941 4.734127 2.149395 1.112090 6.022550 5.272615 6.395016 7.300932 4.505763 5.127827 5.667856 2.450122 0.000000 3.055882 7.719296 3.372457 2.054487 7.021753 9.396752 5.668889 7.906162 4.511693 4.505023 2.167738 1.102166 6.804311 5.906767 7.170046 8.208054 4.911807 4.877925 5.359061 2.571213 1.797427 0.000000 4.083895 2.649678 2.675252 3.725630 4.486940 4.582592 2.128846 3.819222 2.641075 2.928711 3.807154 4.315814 3.431497 1.091858 2.149595 3.484874 3.697700 2.355251 3.798844 4.706428 4.784537 5.237891 0.000000 7.226712 4.509880 5.385873 7.883565 2.531915 2.534458 3.286516 1.025875 4.524969 5.569997 6.705602 7.771495 2.059813 3.754539 3.325572 2.090062 4.465925 5.696049 5.608822 6.883507 7.799450 8.754475 4.844793 0.000000 3.620611 5.052267 2.408572 0.991641 6.087415 7.078340 4.096658 6.114222 3.622477 3.895377 2.622751 1.994298 5.392670 3.729188 4.776489 6.001135 4.497341 3.749416 4.993015 3.622493 2.429937 2.873405 2.902739 7.072194 0.000000 C8H9FN2O4S 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 0 239.1600031999999 AuxInfo=1/0/N:14,12,10,15,9,11,16,13,2,8,7,4,6,5,3,1/CRV:1.3,4.3,7.3,8.3,13.1,14.1/rA:25SFOOO1O1NNCCCCC3C3C3C3HHHHHHHHH/rB:;;;;;;;s3s7;s1s9;s1s3;s4s11;s5s7s8;s7;s2s14;s6s8s15;s9;s10;s10;s11;s12;s12;s14;s8;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.8335689 0.2621450 0.2267614 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= 7021 NPrTT= 35873 LenC2= 6247 LenP2D= 20639. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.95D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 181 181 182 182 182 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1217.18601458814 -1216.68456376124 0.501450826906 -1217.18971037220 -0.505146610964 -1217.49794294314 -0.308232570935 -1217.50436776497 -0.006424821830 -1217.51360022925 -0.009232464284 -1217.51478738424 -0.001187154984 -1217.51500632460 -0.000218940366 -1217.51504380147 -0.000037476865 -1217.51504724161 -0.000003440141 -1217.51511214162 -0.000064900007 -1217.51511211926 0.000000022356 -1217.51511240033 -0.000000281067 -1217.51511249130 -0.000000090976 -1217.51511255083 -0.000000059529 -1217.51511255455 -0.000000003720 -1217.51511255479 -0.000000000240 -1217.51511255485 -0.000000000054 -1217.51511255484 0.000000000004 -1217.51511255 19 1.212919863422e+03 -5.362220896249e+03 1.684222598892e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626568. IVT= 124924 IEndB= 124924 NGot= 402653184 MDV= 251296125 LenX= 251296125 LenY= 251261088 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= 17391 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154509265. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.00D-14 1.28D-09 XBig12= 3.90D+02 1.29D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.00D-14 1.28D-09 XBig12= 1.99D+02 2.59D+00. 75 vectors produced by pass 2 Test12= 1.00D-14 1.28D-09 XBig12= 1.09D+00 1.18D-01. 75 vectors produced by pass 3 Test12= 1.00D-14 1.28D-09 XBig12= 1.14D-03 3.38D-03. 69 vectors produced by pass 4 Test12= 1.00D-14 1.28D-09 XBig12= 3.66D-07 5.27D-05. 15 vectors produced by pass 5 Test12= 1.00D-14 1.28D-09 XBig12= 2.88D-11 9.40D-07. 3 vectors produced by pass 6 Test12= 1.00D-14 1.28D-09 XBig12= 5.17D-15 1.49D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 387 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.243 -10.102 118.930 1.119 4.295 91.732 348.548 -48.905 235.906 6.139 17.470 160.936 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1234.800S 2017-07-18T03:09:57.000+02:00 -88.10336 -24.30919 -18.82719 -18.78392 -18.77896 -18.77611 -14.11023 -14.08540 -10.08256 -10.05302 -10.04349 -10.02882 -10.01050 -10.00602 -9.97313 -9.96446 -7.70410 -5.72761 -5.72353 -5.71222 -1.14161 -1.02707 -1.00640 -0.98925 -0.94732 -0.93426 -0.88746 -0.77468 -0.75180 -0.73206 -0.67064 -0.66639 -0.62368 -0.59671 -0.57518 -0.55944 -0.54131 -0.50605 -0.48471 -0.48149 -0.46964 -0.46143 -0.45875 -0.45189 -0.43052 -0.41875 -0.40935 -0.39835 -0.39461 -0.39093 -0.38112 -0.36082 -0.35889 -0.35474 -0.33805 -0.31093 -0.29786 -0.27774 -0.27612 -0.26586 -0.24561 -0.24074 -0.23821 -0.21532 -0.11026 -0.07006 -0.04464 -0.01404 -0.00026 0.00254 0.02704 0.04275 0.05983 0.06844 0.07601 0.08717 0.09099 0.10000 0.10800 0.11223 0.11727 0.13213 0.14484 0.15423 0.16848 0.17137 0.18164 0.19242 0.19879 0.21609 0.22424 0.23081 0.24463 0.26304 0.27318 0.27489 0.28395 0.29287 0.29873 0.30112 0.30928 0.31547 0.31902 0.33446 0.33823 0.36064 0.36613 0.37186 0.39551 0.40324 0.40851 0.42751 0.43757 0.46400 0.47690 0.49832 0.50674 0.52197 0.55170 0.56737 0.59356 0.59791 0.61669 0.62172 0.65775 0.66793 0.67936 0.70071 0.73027 0.73999 0.75532 0.75788 0.77359 0.78734 0.79926 0.82854 0.83650 0.84796 0.86784 0.87195 0.90011 0.90579 0.92855 0.93204 0.95179 0.97245 0.98047 1.00149 1.03025 1.03733 1.06391 1.07584 1.08685 1.10852 1.12659 1.17006 1.21492 1.24579 1.29691 1.35838 1.41283 1.61021 1.63022 1.67666 1.71424 1.91574 5.12319 5.12957 5.19292 7.34927 22.25488 22.34656 22.41467 22.47041 22.48503 22.56038 22.57123 22.61956 31.41717 31.43238 41.46160 41.48605 41.50484 41.52531 52.95895 191.58533 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 S F O O O O N N C C C C C C C C H H H H H H H H H 0.232654 -0.157480 -0.261695 -0.414821 -0.247553 -0.205987 -0.187735 -0.410209 0.061931 -0.729655 -0.319661 -0.306698 0.239195 -0.169911 0.172897 0.117498 0.288211 0.283824 0.286988 0.270046 0.215208 0.232124 0.290686 0.373758 0.346385 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S F O O O O N N C C C C C C C C 0.232654 -0.157480 -0.261695 -0.068436 -0.247553 -0.205987 -0.187735 -0.036450 0.350142 -0.158843 -0.049615 0.140634 0.239195 0.120774 0.172897 0.117498 0.00000 1.02469924e+00 -8.71400930e-01 -1.28866175e-01 1.86243289e+02 -1.01019528e+01 1.18930275e+02 1.11923578e+00 4.29518633e+00 9.17317944e+01 -13.3526 -5.4103 -0.0024 -0.0016 0.0005 6.9881 18.4072 39.8166 44.9521 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 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 17.1118 39.7851 44.7870 61.4779 108.5310 120.5035 171.4513 177.6700 226.9474 240.0124 258.8749 289.5561 305.5601 363.6880 379.5432 380.7492 445.3994 449.5231 479.2684 519.3542 548.6575 569.3367 645.7087 679.0803 683.0335 693.2199 713.6797 734.6420 753.6539 777.6840 834.6242 859.6142 872.1807 913.8634 950.0306 957.0677 993.8906 1014.1829 1077.9653 1107.0142 1132.1512 1154.4288 1188.0617 1204.9405 1207.2199 1233.4654 1258.3768 1294.6493 1321.6597 1331.3222 1338.9092 1358.1236 1374.2729 1381.5809 1418.8142 1453.1125 1456.8201 1634.8924 1651.1658 1677.3558 2954.3605 3022.0827 3040.7162 3046.3318 3089.2868 3122.4423 3195.4263 3520.0782 3554.6707 7.8939 7.5928 5.5889 5.3993 6.8564 5.5347 7.8285 5.0760 6.0281 3.6606 5.3254 13.2733 3.1965 2.0777 12.0189 2.4987 5.9608 11.3682 5.4741 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