Gaussian 09 GINC-KIMIK2021 CBGUSER 000084167 EM64L-G09RevD.01 14-Jun-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 128.08440000000002 0 1 AuxInfo=1/0/N:6,9,10,7,8,3,4,5,1,2/E:(2,3)(4,5)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:18OOCC3C3CC3C3C3C3HHHHHHHH/rB:;s1s2;s1;s2s4;s3;s4;s5;s7;s8s9;s3;s6;s6;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10104.inp" -scrdir="/scratch/" chk=000084167.chk nprocshared=4 mem=7GB #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 000084167 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 10 3 4 3 5 6 11 5 7 8 12 13 14 9 15 10 16 10 17 18 1.4455 1.3615 1.4455 1.3613 1.521 1.0972 1.3761 1.3797 1.3796 1.0942 1.0945 1.0957 1.397 1.084 1.397 1.0841 1.406 1.0866 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 1 1 1 2 2 6 1 1 5 2 2 4 3 3 3 12 12 13 4 4 9 5 5 10 7 7 10 8 8 9 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 4 5 2 6 11 6 11 11 5 7 7 4 8 8 12 13 14 13 14 14 9 15 15 10 16 16 10 17 17 9 18 18 101.1554 101.1652 112.9471 109.0787 107.9455 109.0814 107.9452 109.805 112.3219 125.9128 121.764 112.3153 125.94 121.7432 110.9286 110.9286 110.6059 109.438 107.4115 107.3997 117.6421 121.5273 120.8306 117.6532 121.521 120.8258 120.5949 119.7979 119.6072 120.6025 119.8046 119.5929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 3 3 5 5 5 3 3 1 1 1 2 2 2 11 11 11 1 1 7 7 1 1 5 5 2 2 4 4 4 4 15 15 5 5 16 16 7 7 17 17 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 3 3 3 4 4 3 3 3 5 5 6 6 6 6 6 6 6 6 6 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 2 6 11 5 7 1 6 11 4 8 12 13 14 12 13 14 12 13 14 2 8 2 8 9 15 9 15 10 16 10 16 10 17 10 17 9 18 9 18 8 18 8 18 3.0509 124.5222 -116.2119 -1.8219 178.5845 -3.0504 -124.5202 116.2126 1.8198 -178.6105 57.1799 179.0311 -61.9018 -179.0289 -57.1777 61.8893 -60.9239 60.9273 179.9944 0.0015 -179.5889 179.6143 0.0239 179.6381 -0.3157 0.0803 -179.8735 -179.649 0.3336 -0.117 179.8655 -0.0888 179.9833 179.8654 -0.0625 0.1061 -179.9643 -179.8766 0.053 -0.0041 -179.9338 179.9239 -0.0058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 104 108 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 18 18 18 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= 2926 NPrTT= 15112 LenC2= 2833 LenP2D= 10453. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 6.83D-04 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00149 0.00488 0.02055 0.02086 0.02088 0.02189 0.02235 0.02252 0.02273 0.02339 0.02345 0.05085 0.05656 0.05772 0.06879 0.09355 0.15350 0.15939 0.16000 0.16000 0.16000 0.16115 0.16213 0.16825 0.21127 0.22000 0.24473 0.24898 0.24984 0.25831 0.31291 0.34001 0.34309 0.34327 0.34515 0.35195 0.35202 0.35507 0.35553 0.37822 0.40545 0.42447 0.43050 0.46156 0.48074 0.48424 0.49453 0.53462 RFO step: Lambda=-8.24946798D-09. 1 2 3 0.00229064 0.00000412 0.00000000 0.00000406 0.00000350 0.00000350 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.83372 2.67856 2.83371 2.67856 2.86100 2.09461 2.67045 2.63968 2.63968 2.08517 2.08517 2.08232 2.69120 2.06572 2.69120 2.06572 2.67223 2.06907 2.06907 1.84140 1.84140 1.85559 1.93214 1.87436 1.93214 1.87436 1.98911 1.92642 2.22749 2.12882 1.92642 2.22749 2.12882 1.91627 1.91627 1.92297 1.89875 1.90466 1.90466 2.03782 2.11854 2.12683 2.03782 2.11854 2.12683 2.11653 2.07769 2.08896 2.11653 2.07769 2.08896 0.23346 2.33299 -1.76868 -0.14852 3.02513 -0.23346 -2.33299 1.76868 0.14852 -3.02513 1.07161 -3.12483 -1.02661 3.12483 -1.07161 1.02661 -1.04337 1.04338 -3.14159 0.00000 -3.11166 3.11166 0.00000 3.11232 -0.02803 0.00616 -3.13420 -3.11232 0.02803 -0.00616 3.13420 -0.00611 3.13414 3.13424 -0.00869 0.00611 -3.13414 -3.13424 0.00869 0.00000 3.14025 -3.14025 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00007 0.00006 -0.00007 0.00014 -0.00011 -0.00006 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00039 0.00039 0.00021 -0.00008 -0.00001 -0.00008 -0.00001 0.00000 0.00011 -0.00009 0.00000 0.00011 -0.00009 0.00000 0.00002 0.00002 0.00002 0.00001 -0.00004 -0.00004 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00448 -0.00449 -0.00455 0.00283 0.00222 0.00448 0.00449 0.00455 -0.00283 -0.00222 -0.00010 -0.00006 -0.00008 0.00006 0.00010 0.00008 -0.00002 0.00002 0.00000 0.00000 -0.00057 0.00057 0.00000 0.00060 0.00056 -0.00008 -0.00012 -0.00060 -0.00056 0.00008 0.00012 0.00008 0.00010 0.00012 0.00013 -0.00008 -0.00010 -0.00012 -0.00013 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00007 0.00006 -0.00007 0.00014 -0.00011 -0.00006 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00041 0.00041 0.00022 -0.00009 -0.00002 -0.00009 -0.00002 0.00001 0.00012 -0.00009 0.00000 0.00012 -0.00009 0.00000 0.00002 0.00002 0.00002 0.00001 -0.00004 -0.00004 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00447 -0.00449 -0.00455 0.00283 0.00223 0.00447 0.00449 0.00455 -0.00283 -0.00223 -0.00010 -0.00006 -0.00008 0.00006 0.00011 0.00008 -0.00002 0.00002 0.00000 0.00000 -0.00056 0.00056 0.00000 0.00059 0.00055 -0.00008 -0.00012 -0.00059 -0.00055 0.00008 0.00012 0.00008 0.00009 0.00012 0.00013 -0.00008 -0.00009 -0.00012 -0.00013 0.00000 0.00002 -0.00002 0.00000 2.83378 2.67850 2.83378 2.67850 2.86114 2.09450 2.67038 2.63969 2.63969 2.08518 2.08518 2.08234 2.69119 2.06572 2.69119 2.06572 2.67222 2.06907 2.06906 1.84181 1.84181 1.85581 1.93205 1.87434 1.93205 1.87435 1.98911 1.92653 2.22740 2.12882 1.92653 2.22740 2.12882 1.91629 1.91629 1.92299 1.89877 1.90462 1.90462 2.03783 2.11853 2.12682 2.03783 2.11853 2.12682 2.11652 2.07769 2.08898 2.11652 2.07769 2.08898 0.22899 2.32850 -1.77323 -0.14569 3.02736 -0.22899 -2.32850 1.77323 0.14569 -3.02736 1.07150 -3.12489 -1.02669 3.12488 -1.07150 1.02669 -1.04340 1.04340 -3.14159 0.00000 -3.11222 3.11222 0.00000 3.11291 -0.02748 0.00608 -3.13431 -3.11291 0.02748 -0.00608 3.13431 -0.00604 3.13424 3.13435 -0.00856 0.00604 -3.13424 -3.13435 0.00856 0.00000 3.14026 -3.14026 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.008889 0.002291 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.206977e-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 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 10 3 4 3 5 6 11 5 7 8 12 13 14 9 15 10 16 10 17 18 1.4995 1.4174 1.4995 1.4174 1.514 1.1084 1.4131 1.3969 1.3969 1.1034 1.1034 1.1019 1.4241 1.0931 1.4241 1.0931 1.4141 1.0949 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 1 1 1 2 2 6 1 1 5 2 2 4 3 3 3 12 12 13 4 4 9 5 5 10 7 7 10 8 8 9 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 4 5 2 6 11 6 11 11 5 7 7 4 8 8 12 13 14 13 14 14 9 15 15 10 16 16 10 17 17 9 18 18 105.5044 105.5045 106.3177 110.7032 107.3929 110.7033 107.3931 113.9673 110.3756 127.6261 121.9725 110.3756 127.626 121.9726 109.794 109.794 110.178 108.7906 109.1289 109.1289 116.7582 121.3834 121.8584 116.7582 121.3834 121.8584 121.2682 119.0429 119.6889 121.2682 119.0429 119.6889 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 3 3 5 5 5 3 3 1 1 1 2 2 2 11 11 11 1 1 7 7 1 1 5 5 2 2 4 4 4 4 15 15 5 5 16 16 7 7 17 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 3 3 3 4 4 3 3 3 5 5 6 6 6 6 6 6 6 6 6 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 2 6 11 5 7 1 6 11 4 8 12 13 14 12 13 14 12 13 14 2 8 2 8 9 15 9 15 10 16 10 16 10 17 10 17 9 18 9 18 8 18 8 13.3765 133.6706 -101.3382 -8.5096 173.3273 -13.3765 -133.6706 101.338 8.5097 -173.3272 61.3985 -179.0395 -58.8205 179.0394 -61.3986 58.8204 -59.7809 59.7811 -179.9999 0.0 -178.285 178.285 0.0 178.323 -1.6061 0.3529 -179.5762 -178.3229 1.6061 -0.3529 179.5762 -0.3503 179.5732 179.5785 -0.4981 0.3503 -179.5732 -179.5785 0.4981 0.0 179.923 -179.923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 128.08440000000002 AuxInfo=1/0/N:6,9,10,7,8,3,4,5,1,2/E:(2,3)(4,5)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:18OOCC3C3CC3C3C3C3HHHHHHHH/rB:;s1s2;s1;s2s4;s3;s4;s5;s7;s8s9;s3;s6;s6;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.410100 0.000000 1.445539 1.445549 0.000000 1.361470 2.273649 2.169034 0.000000 2.273854 1.361328 2.169086 1.376100 0.000000 2.416687 2.416737 1.521004 3.300565 3.300599 0.000000 2.441450 3.574531 3.526042 1.379681 2.407505 4.568839 0.000000 3.574476 2.441513 3.526065 2.407157 1.379562 4.568763 2.828200 0.000000 3.669478 4.105400 4.487914 2.375621 2.753055 5.558391 1.397003 2.434795 0.000000 4.105261 3.669497 4.487859 2.752732 2.375642 5.558308 2.434719 1.396984 1.406000 0.000000 2.066609 2.066614 1.097226 2.880245 2.880282 2.155983 4.165586 4.165734 5.139909 5.139898 0.000000 2.661315 3.374695 2.167917 3.827713 4.136425 1.094249 4.981672 5.465268 6.134213 6.335574 2.509941 0.000000 3.374841 2.661441 2.168071 4.136509 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-0.00071 -0.00019 0.00156 0.00068 0.00251 0.00022 0.00030 -0.00975 -0.00520 0.00093 -0.00441 0.00581 0.00620 -0.00058 -0.00526 -0.00141 0.02863 0.00289 0.05032 0.05479 -0.00942 0.06317 0.08728 -0.03483 0.00082 0.01226 -0.03456 0.12438 0.09120 -0.08609 -0.00336 -0.00254 0.00446 0.00093 -0.00751 -0.13378 0.36466 0.15075 -0.03585 0.00025 -0.63946 -0.23614 -0.01754 0.33583 -0.76604 0.04707 -0.17731 -0.61987 0.34248 -0.25684 0.46267 -0.27114 0.51660 0.20286 -0.83047 0.57816 0.11700 0.30697 -0.50403 0.04190 -0.77875 2.70688 0.01764 0.15012 0.22837 -0.47049 0.43256 0.80304 1.10208 -0.39149 -0.09876 0.23994 0.15706 -0.03114 -1.89698 2.72643 -0.77425 1.69118 -0.98419 0.35897 0.34552 -0.68444 -0.36755 0.13124 -0.03720 0.68055 0.62573 -0.66103 0.63566 0.04075 0.60717 0.63932 0.88124 0.16525 -0.51514 -1.70770 2.00428 -2.52153 -1.10765 1.10145 2.76214 -0.06154 -0.45649 -0.06737 -0.08272 -0.10118 -0.05927 0.01371 0.00305 0.00625 0.03899 -0.01992 -0.06296 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13234 0.85925 0.95323 0.90022 1.00647 1.10955 1.33036 0.17568 0.30626 0.44409 1.13234 0.85925 0.95321 0.90017 1.00651 1.10960 1.33036 0.17564 0.30626 0.44406 1.17451 0.81388 0.77098 0.51731 0.84060 0.66398 1.00366 -0.00161 0.05926 0.19423 1.17426 0.81393 0.77652 0.23836 0.83378 0.92349 0.86810 -0.06200 0.04775 0.19713 1.17426 0.81393 0.77652 0.23805 0.83386 0.92353 0.86812 -0.06207 0.04779 0.19707 1.17420 0.81430 0.73136 0.65799 0.89988 0.94195 0.89672 0.16176 0.21512 0.16989 1.17428 0.81413 0.74788 0.51909 0.90788 0.95094 0.80039 0.02160 0.17594 0.24261 1.17428 0.81413 0.74786 0.51910 0.90790 0.95092 0.80043 0.02148 0.17592 0.24262 1.17437 0.81418 0.75351 0.50667 0.92979 0.91907 0.77642 0.10403 -0.00662 0.24866 1.17437 0.81418 0.75351 0.50666 0.92978 0.91906 0.77644 0.10398 -0.00660 0.24866 0.52240 0.24438 0.51046 0.25808 0.51038 0.25823 0.51001 0.25320 0.51610 0.23047 0.51606 0.23058 0.51942 0.24706 0.51941 0.24711 -0.4646 0.0001 0.1304 0.4826 -49.3081 -57.9721 -60.1182 0.0001 0.7247 -0.0006 6.4914 -2.1726 -4.3187 0.0001 0.7247 -0.0006 2.6920 0.0010 -5.4704 17.0089 0.0051 1.0730 -6.4462 -0.0002 0.4660 0.0015 -1156.5918 -372.9468 -108.2454 0.0019 20.5096 0.0077 0.0026 7.8783 0.0049 -267.2352 -241.6630 -93.4819 -0.0006 2.0461 0.0011 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08440000000002 AuxInfo=1/0/N:6,9,10,7,8,3,4,5,1,2/E:(2,3)(4,5)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:18OOCC3C3CC3C3C3C3HHHHHHHH/rB:;s1s2;s1;s2s4;s3;s4;s5;s7;s8s9;s3;s6;s6;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.400164 0.000000 1.499540 1.499536 0.000000 1.417434 2.323981 2.322516 0.000000 2.323981 1.417435 2.322516 1.413139 0.000000 2.479100 2.479099 1.513975 3.516867 3.516868 0.000000 2.525446 3.649689 3.690810 1.396858 2.457365 4.823891 0.000000 3.649689 2.525446 3.690809 2.457366 1.396858 4.823891 2.892450 0.000000 3.763086 4.189851 4.665687 2.402206 2.787272 5.846255 1.424119 2.473517 0.000000 4.189851 3.763086 4.665686 2.787274 2.402205 5.846255 2.473517 1.424119 1.414085 0.000000 2.114450 2.114449 1.108418 2.904394 2.904394 2.209992 4.179615 4.179615 5.140705 5.140705 0.000000 2.738022 3.435600 2.154322 4.032224 4.335252 1.103426 5.226758 5.701656 6.409220 6.604194 2.551668 0.000000 3.435602 2.738023 2.154322 4.335254 4.032227 1.103426 5.701658 5.226760 6.604196 6.409222 2.551670 1.794288 0.000000 2.722470 2.722469 2.158066 3.554689 3.554689 1.101918 4.751201 4.751201 5.701667 5.701667 3.112334 1.796844 1.796844 0.000000 2.837944 4.499254 4.231369 2.176351 3.451552 5.245289 1.093132 3.985524 2.205997 3.471013 4.664603 5.439552 6.221024 5.178033 0.000000 4.499254 2.837944 4.231366 3.451552 2.176351 5.245288 3.985524 1.093132 3.471013 2.205998 4.664602 6.221022 5.439554 5.178032 5.078555 0.000000 4.682069 5.283843 5.700978 3.397012 3.882095 6.860918 2.177353 3.459502 1.094903 2.175350 6.147395 7.361323 7.659794 6.681638 2.532809 4.370901 0.000000 5.283843 4.682069 5.700978 3.882096 3.397012 6.860918 3.459502 2.177353 2.175350 1.094903 6.147395 7.659792 7.361325 6.681638 4.370901 2.532810 2.498673 0.000000 3.3878880 1.0072985 0.8040100 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= 115 115 115 115 115 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 2926 NPrTT= 15112 LenC2= 2821 LenP2D= 10343. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 7.57D-04 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 115 115 115 115 115 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -459.297647518135 -459.342014086909 -0.044366568775 -459.447074699948 -0.105060613038 -459.460759213875 -0.013684513928 -459.473224580795 -0.012465366919 -459.473721245462 -0.000496664667 -459.473736509362 -0.000015263900 -459.473741060575 -0.000004551213 -459.473769175997 -0.000028115422 -459.473769423943 -0.000000247946 -459.473769399900 0.000000024042 -459.473769456761 -0.000000056860 -459.473769460351 -0.000000003590 -459.473769460515 -0.000000000164 -459.473769460528 -0.000000000012 -459.473769460537 -0.000000000009 -459.473769461 16 4.581747078324e+02 -2.106053991864e+03 6.716526692911e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24059496. IVT= 60346 IEndB= 60346 NGot= 939524096 MDV= 916435460 LenX= 916435460 LenY= 916421563 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.82798634e-01 2.28678158e-05 5.13204497e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.014154335 0.012561642 -0.002371904 -0.014247309 -0.012647251 -0.002380231 -0.084201504 0.000008414 -0.003495069 0.038195171 0.021884204 0.004212390 0.038184895 -0.021672184 0.004258955 -0.000749598 -0.000120534 0.004188653 0.003652828 0.014218676 0.000459255 0.003723718 -0.014415835 0.000422378 0.013327874 -0.004009031 0.001569019 0.013401244 0.004022808 0.001588830 -0.000042265 -0.000002826 -0.008270738 -0.003611196 0.004397253 -0.002689781 -0.003538871 -0.004287764 -0.002689627 0.004442343 0.000007105 0.004629107 -0.001767681 0.006548087 -0.000169548 -0.001757226 -0.006483724 -0.000162681 0.004587748 0.003056665 0.000448215 0.004554164 -0.003065705 0.000452777 0.084201504 0.015471323 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -459.491830501621 -459.492161262942 -0.000330761320 -459.492162048358 -0.000000785416 -459.492163275878 -0.000001227520 -459.492164643398 -0.000001367520 -459.492194241310 -0.000029597912 -459.492194555093 -0.000000313783 -459.492194535174 0.000000019919 -459.492194570368 -0.000000035194 -459.492194571398 -0.000000001030 -459.492194571539 -0.000000000142 -459.492194571566 -0.000000000027 -459.492194571568 -0.000000000002 -459.492194572 13 4.572860470791e+02 -2.079841419188e+03 6.592406563897e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24057724. IVT= 60346 IEndB= 60346 NGot= 939524096 MDV= 916435460 LenX= 916435460 LenY= 916421563 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= 6786 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 O O O O O O O O O O O O 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 -18.803983 -18.803980 -10.021459 -9.966014 -9.965717 -9.912985 -9.912963 -9.908353 -9.908051 -9.904469 -1.021077 -0.937879 -0.783911 -0.715533 -0.683541 -0.654503 -0.573155 -0.560206 -0.556659 -0.472653 -0.469602 -0.455088 -0.422142 -0.399378 -0.390012 -0.365963 -0.363710 -0.352305 -0.342037 -0.330186 -0.318709 -0.306031 -0.301406 -0.274951 -0.219692 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1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13242 0.85924 0.95343 0.91672 0.96859 1.11507 1.31967 0.20088 0.34397 0.45928 1.13242 0.85924 0.95343 0.91672 0.96859 1.11507 1.31967 0.20088 0.34397 0.45927 1.17470 0.81387 0.77539 0.54069 0.82293 0.63374 0.98219 0.00124 0.05871 0.17967 1.17439 0.81399 0.77345 0.30177 0.80486 0.90701 0.84893 -0.05502 0.02088 0.21060 1.17439 0.81399 0.77345 0.30177 0.80485 0.90701 0.84893 -0.05502 0.02088 0.21060 1.17421 0.81434 0.73079 0.66787 0.88804 0.93804 0.90726 0.14571 0.20387 0.18137 1.17434 0.81417 0.74821 0.53724 0.89242 0.94460 0.79366 0.02320 0.16463 0.25135 1.17434 0.81417 0.74821 0.53724 0.89242 0.94460 0.79366 0.02320 0.16463 0.25135 1.17441 0.81421 0.75349 0.51840 0.92088 0.91196 0.77145 0.10315 -0.00881 0.25398 1.17441 0.81421 0.75349 0.51840 0.92088 0.91196 0.77145 0.10315 -0.00881 0.25398 0.51607 0.25566 0.50555 0.26357 0.50555 0.26357 0.50567 0.25036 0.51133 0.23965 0.51133 0.23965 0.51535 0.25629 0.51535 0.25629 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O C C C C C C C C H H H H H H H H -0.269272 -0.269271 0.016873 0.199126 0.199127 -0.651497 -0.343806 -0.343806 -0.213117 -0.213118 0.228268 0.230882 0.230882 0.243966 0.249023 0.249023 0.228358 0.228358 0.00000 -2.23346359e-01 -5.32459152e-07 -7.79662831e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5677 0.0000 -0.1982 0.6013 -46.9879 -58.1187 -60.4752 -0.0001 0.7454 -0.0001 8.2061 -2.9248 -5.2813 -0.0001 0.7454 -0.0001 -5.4313 -0.0020 -11.2932 17.5472 0.0001 -2.3711 -8.5332 -0.0004 -2.8279 -0.0005 -1233.1498 -380.6313 -97.6336 0.0052 27.7802 0.0067 0.0015 22.0898 0.0031 -285.7804 -261.6852 -94.1653 0.0003 8.5056 0.0021 0 -459.4921946 2.54E-9 6.301E-6 6.1010031,-2.1745137,-3.9264895,-0.0000911,0.5542229,-0.0000384 C01 [X(C8H8O2)] -0.2233464 -0.0000005 -0.0779663 @ -0.000012858 0.000005446 -0.000021232 -0.000012252 -0.000006003 -0.000021152 -0.000007524 0.000000697 0.000007527 0.000012613 -0.000003804 0.000009008 0.000012073 0.000003739 0.000008994 0.000004833 -0.000000048 -0.000001163 0.000001017 -0.000003883 0.000003581 0.000001129 0.000003933 0.000003586 -0.000001343 -0.000001336 0.000003006 -0.000001389 0.000001320 0.000003014 0.000006171 -0.000000064 -0.000001008 -0.000000963 0.000000084 -0.000003512 -0.000000957 -0.000000079 -0.000003517 -0.000003232 0.000000002 -0.000002006 0.000001184 0.000000160 0.000002282 0.000001185 -0.000000164 0.000002281 0.000000155 -0.000000112 0.000005155 0.000000158 0.000000113 0.000005156 128.08440000000002 AuxInfo=1/0/N:6,9,10,7,8,3,4,5,1,2/E:(2,3)(4,5)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:18OOCC3C3CC3C3C3C3HHHHHHHH/rB:;s1s2;s1;s2s4;s3;s4;s5;s7;s8s9;s3;s6;s6;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000084167 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H8O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 128.08440000000002 0 1 AuxInfo=1/0/N:6,9,10,7,8,3,4,5,1,2/E:(2,3)(4,5)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:18OOCC3C3CC3C3C3C3HHHHHHHH/rB:;s1s2;s1;s2s4;s3;s4;s5;s7;s8s9;s3;s6;s6;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10847.inp" -scrdir="/scratch/" chk=000084167-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 000084167 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000029 0.000010 0.019031 0.006326 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.044234e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 503.8225093349 116 272 116 36 36 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08440000000002 AuxInfo=1/0/N:6,9,10,7,8,3,4,5,1,2/E:(2,3)(4,5)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:18OOCC3C3CC3C3C3C3HHHHHHHH/rB:;s1s2;s1;s2s4;s3;s4;s5;s7;s8s9;s3;s6;s6;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.400164 0.000000 1.499539 1.499537 0.000000 1.417434 2.323981 2.322516 0.000000 2.323981 1.417435 2.322516 1.413140 0.000000 2.479101 2.479099 1.513975 3.516868 3.516868 0.000000 2.525446 3.649689 3.690810 1.396858 2.457366 4.823891 0.000000 3.649689 2.525446 3.690809 2.457367 1.396857 4.823891 2.892450 0.000000 3.763086 4.189851 4.665686 2.402206 2.787272 5.846256 1.424120 2.473517 0.000000 4.189851 3.763086 4.665686 2.787273 2.402205 5.846255 2.473517 1.424119 1.414085 0.000000 2.114450 2.114450 1.108419 2.904395 2.904395 2.209993 4.179616 4.179615 5.140705 5.140705 0.000000 2.738022 3.435600 2.154322 4.032225 4.335253 1.103426 5.226758 5.701657 6.409221 6.604194 2.551669 0.000000 3.435602 2.738023 2.154323 4.335254 4.032227 1.103426 5.701658 5.226760 6.604196 6.409222 2.551670 1.794288 0.000000 2.722470 2.722468 2.158065 3.554689 3.554689 1.101917 4.751201 4.751201 5.701667 5.701667 3.112334 1.796844 1.796844 0.000000 2.837944 4.499254 4.231369 2.176351 3.451552 5.245289 1.093132 3.985525 2.205998 3.471014 4.664603 5.439553 6.221024 5.178033 0.000000 4.499254 2.837944 4.231366 3.451552 2.176351 5.245288 3.985524 1.093132 3.471013 2.205997 4.664602 6.221022 5.439554 5.178032 5.078555 0.000000 4.682069 5.283842 5.700978 3.397012 3.882095 6.860918 2.177353 3.459502 1.094902 2.175350 6.147395 7.361323 7.659794 6.681638 2.532810 4.370901 0.000000 5.283843 4.682069 5.700977 3.882096 3.397012 6.860918 3.459502 2.177353 2.175350 1.094903 6.147395 7.659792 7.361325 6.681638 4.370901 2.532810 2.498673 0.000000 C8H8O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08440000000002 AuxInfo=1/0/N:6,9,10,7,8,3,4,5,1,2/E:(2,3)(4,5)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:18OOCC3C3CC3C3C3C3HHHHHHHH/rB:;s1s2;s1;s2s4;s3;s4;s5;s7;s8s9;s3;s6;s6;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;; 3.3878875 1.0072986 0.8040100 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= 2926 NPrTT= 15112 LenC2= 2821 LenP2D= 10343. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 7.57D-04 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 115 115 115 115 115 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -459.330308266059 -459.364507633887 -0.034199367829 -459.466691685376 -0.102184051489 -459.479836427449 -0.013144742073 -459.491395197729 -0.011558770280 -459.492153285710 -0.000758087981 -459.492179185020 -0.000025899311 -459.492183892649 -0.000004707628 -459.492202260448 -0.000018367800 -459.492202574052 -0.000000313604 -459.492202528881 0.000000045172 -459.492202599007 -0.000000070127 -459.492202602682 -0.000000003675 -459.492202602844 -0.000000000162 -459.492202602856 -0.000000000012 -459.492202602864 -0.000000000008 -459.492202603 16 4.572859924432e+02 -2.079841237447e+03 6.592405330659e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24057916. IVT= 60538 IEndB= 60538 NGot= 939524096 MDV= 916435268 LenX= 916435268 LenY= 916421371 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= 6786 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24052562. 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.05D-15 1.75D-09 XBig12= 2.48D+02 1.10D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.05D-15 1.75D-09 XBig12= 8.01D+01 2.32D+00. 54 vectors produced by pass 2 Test12= 5.05D-15 1.75D-09 XBig12= 5.38D-01 1.06D-01. 54 vectors produced by pass 3 Test12= 5.05D-15 1.75D-09 XBig12= 2.33D-04 1.95D-03. 37 vectors produced by pass 4 Test12= 5.05D-15 1.75D-09 XBig12= 2.47D-08 2.69D-05. 4 vectors produced by pass 5 Test12= 5.05D-15 1.75D-09 XBig12= 2.49D-12 2.83D-07. 2 vectors produced by pass 6 Test12= 5.05D-15 1.75D-09 XBig12= 4.54D-16 3.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 259 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 88.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 128.482 0.000 88.809 4.487 0.000 47.042 232.387 0.000 191.185 14.116 0.000 69.874 (Enter /mnt/data/applications/G09/g09/l716.exe) PT443.100S 2017-06-14T21:30:37.000+02:00 -18.80399 -18.80399 -10.02146 -9.96602 -9.96572 -9.91298 -9.91296 -9.90835 -9.90805 -9.90446 -1.02108 -0.93788 -0.78391 -0.71553 -0.68354 -0.65450 -0.57315 -0.56021 -0.55666 -0.47265 -0.46960 -0.45509 -0.42214 -0.39938 -0.39001 -0.36596 -0.36371 -0.35231 -0.34204 -0.33019 -0.31871 -0.30603 -0.30141 -0.27495 -0.21969 -0.18236 -0.03665 -0.02763 0.04005 0.05723 0.06813 0.10121 0.10474 0.11617 0.13303 0.14321 0.15042 0.15142 0.17067 0.17101 0.17835 0.18643 0.22060 0.22984 0.24980 0.25371 0.26316 0.26987 0.28476 0.30829 0.31249 0.32424 0.33447 0.35065 0.35405 0.37082 0.38656 0.39104 0.39305 0.40370 0.41251 0.41625 0.43548 0.46010 0.48009 0.48934 0.50770 0.58695 0.58833 0.61664 0.62600 0.62993 0.69953 0.77946 0.81025 0.81830 0.83580 0.84927 0.90687 0.91944 0.95076 0.95668 0.95933 1.02643 1.02838 1.07115 1.07721 1.12575 1.14818 1.17056 1.19131 1.23806 1.28428 1.44512 1.74499 1.78910 22.26128 22.45234 22.51757 22.56060 22.60258 22.61758 22.65694 22.76250 41.54582 41.54884 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O C C C C C C C C H H H H H H H H -0.269242 -0.269242 0.016858 0.199111 0.199111 -0.651442 -0.343816 -0.343816 -0.213130 -0.213129 0.228280 0.230866 0.230866 0.243953 0.249022 0.249023 0.228363 0.228362 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O C C C C C C C C -0.269242 -0.269242 0.245138 0.199111 0.199111 0.054243 -0.094793 -0.094793 0.015233 0.015233 0.00000 -2.20540158e-01 -1.52324758e-06 -8.53464375e-02 1.28481539e+02 1.36345251e-07 8.88086011e+01 4.48724658e+00 2.11915383e-06 4.70422314e+01 -2.4863 0.0002 0.0005 0.0005 7.5618 7.8201 51.5305 185.7239 205.8988 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 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 51.4543 185.7189 205.8979 257.1263 271.8447 414.8459 423.4318 433.0553 547.2739 549.6450 595.7155 655.5483 711.9651 744.0956 753.4445 773.2044 828.8092 835.9817 845.1568 915.4208 959.8273 1007.4654 1039.4259 1066.3421 1089.5650 1130.5960 1143.7665 1162.8845 1231.6375 1269.5401 1295.9261 1345.6845 1395.6321 1412.4392 1444.2747 1457.6415 1462.6549 1464.8397 1605.9417 1626.9851 2996.3585 3007.7184 3109.3438 3121.4078 3140.0886 3158.4462 3176.4830 3183.4115 3.8620 2.4159 1.2766 5.7775 3.5711 3.0388 3.6372 4.0978 4.7231 4.1318 7.5193 6.8278 5.0834 1.2113 5.2236 4.5425 6.7372 3.5040 1.3457 1.3753 1.2850 2.0270 2.1562 2.0667 1.8571 1.7686 2.4256 1.1088 3.3464 1.4213 1.2970 1.4174 1.3410 4.0743 2.4486 1.0775 1.0462 3.3097 7.7823 7.9223 1.0862 1.0379 1.0996 1.1011 1.0860 1.0921 1.0950 1.0990 0.0060 0.0491 0.0319 0.2251 0.1555 0.3081 0.3842 0.4528 0.8335 0.7355 1.5722 1.7288 1.5182 0.3951 1.7471 1.6000 2.7267 1.4428 0.5663 0.6790 0.6975 1.2122 1.3726 1.3846 1.2989 1.3320 1.8696 0.8834 2.9909 1.3497 1.2834 1.5123 1.5389 4.7890 3.0093 1.3489 1.3187 4.1842 11.8254 12.3557 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