Gaussian 09 GINC-KIMIK2033 CBGUSER 000230407 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 152.06119999999999 0 1 AuxInfo=1/0/N:10,11,6,7,8,9,3,4,5,1,2/CRV:4.3,5.3,6.3,7.1,8.1,9.1/rA:19OOO1O1O1CC3C3C3CCHHHHHHHH/rB:;;;;;s3s6;s1s4s6;s2s5s7;s1;s2;s6;s6;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18245.inp" -scrdir="/scratch/" chk=000230407.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000230407 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 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 1 1 2 2 3 4 5 6 6 6 6 7 10 10 10 11 11 11 8 10 9 11 7 8 9 7 8 12 13 9 14 15 16 17 18 19 1.3735 1.4552 1.3643 1.4571 1.1954 1.2033 1.2016 1.5045 1.5086 1.1192 1.1204 1.553 1.0949 1.0948 1.0954 1.0947 1.0946 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 7 7 7 8 8 12 3 3 6 1 1 4 2 2 5 1 1 1 14 14 15 2 2 2 17 17 18 1 2 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 10 11 8 12 13 12 13 13 6 9 9 4 6 6 5 7 7 14 15 16 15 16 16 17 18 19 18 19 19 116.708 117.1116 113.397 109.8745 109.3928 108.5116 109.8461 105.5171 127.6465 121.0617 111.2632 123.4222 107.9158 128.6044 124.7602 107.8374 127.3844 108.7672 110.2348 102.5092 110.9614 111.8845 112.1286 108.5189 110.3406 102.3824 111.0652 111.9117 112.2378 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 8 8 8 11 11 9 9 9 8 8 12 12 13 13 7 7 12 12 13 13 3 3 6 6 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 10 10 10 9 9 11 11 11 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 4 6 14 15 16 5 7 17 18 19 3 9 3 9 3 9 1 4 1 4 1 4 2 5 2 5 4.2465 -178.3017 71.269 -50.5968 -170.1353 4.2843 -177.1627 74.0628 -47.8376 -167.4823 -5.7961 176.1545 -127.4144 54.5362 117.1923 -60.8571 97.5262 -85.1956 -140.0962 37.1821 -25.2121 152.0661 96.2981 -85.1979 -85.5048 92.9991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 83 114 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 19 19 19 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= 3403 NPrTT= 17646 LenC2= 3112 LenP2D= 10879. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 3.19D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00095 0.00521 0.00885 0.00926 0.02039 0.02208 0.03231 0.04063 0.04776 0.05050 0.06224 0.09923 0.10187 0.10218 0.10626 0.10644 0.13498 0.15238 0.15980 0.16013 0.16035 0.16108 0.16186 0.21407 0.21461 0.23219 0.24927 0.25082 0.25310 0.25641 0.26082 0.27695 0.30362 0.31170 0.31569 0.32240 0.33730 0.34135 0.34188 0.34258 0.34269 0.34282 0.34478 0.36816 0.38251 0.46245 0.48574 0.82297 0.99224 1.06998 RFO step: Lambda=-1.60002996D-08. 1 2 0.00117281 0.00000053 0.00000023 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.62978 2.80523 2.63349 2.81153 2.35794 2.36050 2.35267 2.89242 2.87152 2.08605 2.08774 2.93746 2.08331 2.08412 2.07583 2.08354 2.08360 2.07505 2.01864 2.01846 1.95559 1.89763 1.89231 1.91544 1.93330 1.86705 2.17060 2.07771 2.03487 2.16421 1.92017 2.19875 2.17329 1.92854 2.18135 1.91686 1.92359 1.82846 1.90966 1.94147 1.94261 1.91743 1.91728 1.82937 1.90916 1.94465 1.94466 0.06600 -3.06414 1.03915 -1.06605 3.12575 0.00345 -3.13739 1.04317 -1.05776 3.13433 -0.01748 3.12275 -2.13768 1.00255 2.12154 -1.02141 1.44703 -1.68283 -2.72623 0.42710 -0.66854 2.48479 3.08376 -0.05708 -0.05655 3.08579 -0.00004 0.00000 0.00004 0.00001 0.00002 0.00005 -0.00004 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00015 0.00007 0.00010 0.00007 -0.00002 0.00008 -0.00003 -0.00008 0.00001 -0.00001 0.00004 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00007 -0.00010 0.00010 0.00009 -0.00010 0.00003 -0.00008 -0.00005 0.00008 -0.00004 -0.00004 0.00001 0.00010 -0.00010 0.00003 -0.00005 0.00003 -0.00004 -0.00003 0.00000 0.00002 0.00002 0.00003 -0.00002 -0.00003 -0.00006 0.00003 0.00003 0.00004 -0.00003 -0.00001 0.00005 0.00007 0.00005 0.00007 0.00002 0.00003 0.00002 0.00002 -0.00070 -0.00055 -0.00086 -0.00072 -0.00080 -0.00066 -0.00027 -0.00024 -0.00007 -0.00005 -0.00016 -0.00013 -0.00047 -0.00052 -0.00060 -0.00066 -0.00003 -0.00004 0.00003 0.00001 0.00003 0.00001 -0.00003 -0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00008 0.00003 -0.00001 -0.00003 -0.00006 0.00003 0.00004 0.00001 0.00001 -0.00002 0.00003 0.00001 -0.00004 -0.00003 0.00003 0.00000 0.00001 0.00000 -0.00005 0.00001 0.00002 0.00002 0.00001 0.00004 0.00007 -0.00002 -0.00003 -0.00007 0.00004 0.00000 -0.00016 -0.00018 -0.00017 0.00002 -0.00002 -0.00016 -0.00017 -0.00015 -0.00046 -0.00040 -0.00040 -0.00034 -0.00043 -0.00037 0.00023 0.00020 0.00020 0.00016 0.00023 0.00019 0.00023 0.00020 0.00018 0.00015 -0.00018 0.00002 0.00013 0.00008 0.00001 0.00009 -0.00006 -0.00011 -0.00003 -0.00001 0.00004 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00001 0.00013 0.00008 -0.00012 -0.00003 -0.00005 0.00000 0.00009 -0.00003 -0.00006 0.00003 0.00011 -0.00014 0.00000 -0.00003 0.00003 -0.00003 -0.00003 -0.00006 0.00003 0.00004 0.00005 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00011 -0.00011 -0.00012 0.00009 0.00000 -0.00014 -0.00015 -0.00014 -0.00116 -0.00096 -0.00126 -0.00105 -0.00123 -0.00102 -0.00003 -0.00005 0.00013 0.00011 0.00007 0.00006 -0.00023 -0.00032 -0.00043 -0.00051 2.62960 2.80525 2.63362 2.81161 2.35795 2.36059 2.35262 2.89231 2.87149 2.08604 2.08778 2.93748 2.08330 2.08412 2.07581 2.08352 2.08360 2.07505 2.01866 2.01845 1.95572 1.89771 1.89219 1.91541 1.93325 1.86704 2.17068 2.07769 2.03481 2.16424 1.92028 2.19860 2.17329 1.92851 2.18138 1.91683 1.92356 1.82840 1.90969 1.94150 1.94266 1.91743 1.91729 1.82938 1.90917 1.94465 1.94463 0.06601 -3.06415 1.03904 -1.06616 3.12563 0.00354 -3.13739 1.04304 -1.05792 3.13419 -0.01865 3.12179 -2.13894 1.00150 2.12031 -1.02243 1.44700 -1.68288 -2.72610 0.42721 -0.66847 2.48484 3.08353 -0.05740 -0.05698 3.08528 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000012 0.003497 0.001173 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.494024e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 3 4 5 6 6 6 6 7 10 10 10 11 11 11 8 10 9 11 7 8 9 7 8 12 13 9 14 15 16 17 18 19 1.3916 1.4845 1.3936 1.4878 1.2478 1.2491 1.245 1.5306 1.5195 1.1039 1.1048 1.5544 1.1024 1.1029 1.0985 1.1026 1.1026 1.0981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 9 7 7 7 8 8 12 3 3 6 1 1 4 2 2 5 1 1 1 14 14 15 2 2 2 17 17 18 1 2 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 10 11 8 12 13 12 13 13 6 9 9 4 6 6 5 7 7 14 15 16 15 16 16 17 18 19 18 19 19 115.6593 115.6494 112.0471 108.7261 108.4215 109.7469 110.7697 106.9739 124.366 119.0442 116.5897 123.9999 110.0176 125.9789 124.5204 110.4973 124.9822 109.8282 110.2136 104.7631 109.4156 111.2379 111.3032 109.8607 109.8522 104.8152 109.3868 111.4202 111.4205 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 8 8 8 11 11 9 9 9 8 8 12 12 13 13 7 7 12 12 13 13 3 3 6 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 8 8 10 10 10 9 9 11 11 11 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 4 6 14 15 16 5 7 17 18 19 3 9 3 9 3 9 1 4 1 4 1 4 2 5 2 3.7813 -175.5624 59.5389 -61.0799 179.0925 0.1978 -179.7594 59.7694 -60.6055 179.5839 -1.0017 178.9204 -122.4803 57.4419 121.5555 -58.5223 82.9086 -96.419 -156.2013 24.471 -38.3046 142.3677 176.6864 -3.2705 -3.24 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.06119999999999 AuxInfo=1/0/N:10,11,6,7,8,9,3,4,5,1,2/CRV:4.3,5.3,6.3,7.1,8.1,9.1/rA:19OOO1O1O1CC3C3C3CCHHHHHHHH/rB:;;;;;s3s6;s1s4s6;s2s5s7;s1;s2;s6;s6;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.367695 0.000000 3.463873 3.118224 0.000000 2.270497 4.903252 3.432256 0.000000 5.112873 2.274801 3.194197 5.619243 0.000000 2.331781 3.114461 2.426837 2.447295 3.319046 0.000000 3.237405 2.360333 1.195435 3.276415 2.474220 1.504481 0.000000 1.373489 4.411045 2.869697 1.203327 4.705992 1.508614 2.518324 0.000000 4.560883 1.364323 2.399287 4.654845 1.201637 2.523857 1.552985 3.888674 0.000000 1.455198 6.694059 4.497721 2.707830 6.514667 3.699843 4.519418 2.408459 5.936679 0.000000 6.725813 1.457063 4.451315 6.319424 2.732382 4.448797 3.737354 5.816603 2.407548 8.091024 0.000000 3.192215 2.839152 3.170690 2.693946 3.624610 1.119205 2.158923 2.144921 2.725490 4.458524 4.068878 0.000000 2.381065 3.605200 3.117986 3.273312 3.179646 1.120417 2.153650 2.163084 2.770182 3.824242 4.752891 1.782945 0.000000 2.083674 6.833551 4.275564 2.864612 6.715370 4.080525 4.583637 2.764550 6.088350 1.094928 8.265516 4.901603 4.389763 0.000000 2.101961 7.049318 5.137743 2.563420 7.138596 4.043934 5.058509 2.639832 6.460035 1.094803 8.444088 4.568806 4.254796 1.804197 0.000000 2.002034 7.347104 5.161551 3.739933 6.862601 4.323805 5.141729 3.251099 6.454850 1.095443 8.691383 5.141268 4.179504 1.814664 1.817170 0.000000 7.281227 2.081970 4.596434 6.932222 2.927319 5.105946 4.120714 6.425097 2.783514 8.618642 1.094690 4.893984 5.430943 8.682447 9.060263 9.209279 0.000000 6.842712 2.104781 4.952210 6.712879 2.563769 4.603549 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-45.6524 126.7379 5.2385 20.0765 59.4812 30.9886 -428.4607 -503.2934 -90.3637 9.1710 5.1742 -11.5383 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.06119999999999 AuxInfo=1/0/N:10,11,6,7,8,9,3,4,5,1,2/CRV:4.3,5.3,6.3,7.1,8.1,9.1/rA:19OOO1O1O1CC3C3C3CCHHHHHHHH/rB:;;;;;s3s6;s1s4s6;s2s5s7;s1;s2;s6;s6;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.917997 0.000000 3.232250 3.570708 0.000000 2.332594 5.059210 3.496592 0.000000 5.495729 2.336337 2.875487 5.795524 0.000000 2.386068 2.729295 2.460851 2.469722 3.797878 0.000000 3.141896 2.423925 1.247769 3.369307 2.487023 1.530601 0.000000 1.391618 4.242675 2.830818 1.249123 5.010757 1.519542 2.529391 0.000000 4.542077 1.393581 2.420014 4.780801 1.244980 2.624669 1.554437 3.956324 0.000000 1.484462 6.372879 4.240085 2.750704 6.793790 3.763524 4.437608 2.435014 5.915604 0.000000 6.364845 1.487796 4.842586 6.518970 2.761201 4.210727 3.806647 5.727232 2.439379 7.831671 0.000000 3.299498 2.594780 3.164641 2.662179 4.052571 1.103889 2.155502 2.158948 2.849803 4.563276 3.977257 0.000000 2.521491 2.656501 3.157022 3.277127 4.029263 1.104783 2.152209 2.172598 2.853484 3.984599 4.028159 1.775157 0.000000 2.128197 6.668319 4.022277 2.746422 6.793215 4.087431 4.491686 2.717827 6.028233 1.102439 8.138291 4.851615 4.543843 0.000000 2.133378 6.838158 5.041330 2.726995 7.530735 4.148830 5.088978 2.735072 6.552235 1.102871 8.300024 4.753785 4.358370 1.800011 0.000000 2.059451 6.877665 4.775415 3.813660 7.205316 4.441962 5.007665 3.311930 6.398405 1.098479 8.284228 5.346279 4.452222 1.816420 1.817485 0.000000 6.986861 2.131611 5.054739 6.876507 2.740297 4.746617 4.153976 6.219960 2.724137 8.413550 1.102561 4.405467 4.785335 8.598955 8.893166 8.940235 0.000000 6.643324 2.131530 5.084994 7.128988 2.749053 4.720357 4.160023 6.211201 2.730071 8.111227 1.102595 4.710978 4.394430 8.441298 8.674941 8.433151 1.799563 0.000000 6.711714 2.062710 5.625903 6.798434 3.823166 4.543719 4.484485 6.044069 3.316275 8.181618 1.098069 4.154278 4.235107 8.589769 8.529907 8.647762 1.818157 1.818188 0.000000 2.4887237 0.4955477 0.4607710 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= 125 125 125 125 125 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3403 NPrTT= 17646 LenC2= 3114 LenP2D= 10878. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 2.90D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 125 125 125 125 125 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -608.514714245951 -608.583571363673 -0.068857117723 -608.700698087691 -0.117126724017 -608.015580421639 0.685117666052 -608.729164637295 -0.713584215657 -608.796807578308 -0.067642941013 -608.799584584414 -0.002777006106 -608.799782369013 -0.000197784599 -608.799817308617 -0.000034939604 -608.799828920133 -0.000011611516 -608.799809399190 0.000019520943 -608.799808944375 0.000000454815 -608.799809557009 -0.000000612634 -608.799809554845 0.000000002164 -608.799809559482 -0.000000004637 -608.799809559797 -0.000000000316 -608.799809559851 -0.000000000054 -608.799809559871 -0.000000000020 -608.799809560 18 6.070109443514e+02 -2.649598698775e+03 8.233969848585e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 939524096 MDV= 907444368 LenX= 907444368 LenY= 907428051 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.73585387e-01 -1.08107612e+00 -2.63356570e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.004522600 0.002034441 -0.017474113 -0.009077968 -0.001445715 0.017161603 -0.025307309 0.076815653 0.022387390 -0.017903046 -0.001449062 0.068342493 0.025277261 0.010024809 -0.068929106 -0.001515001 -0.022919241 -0.000381327 0.033869710 -0.067942743 -0.024992853 0.019718870 -0.004617537 -0.054262552 -0.031870710 -0.003396643 0.051030117 -0.004377899 0.001219923 -0.006320795 0.005256994 -0.004621183 0.007030598 0.000052274 0.008346518 -0.002285911 0.000540610 0.005719139 0.007342296 -0.004307254 0.004002224 0.002821205 -0.004327522 -0.001822916 0.003449341 -0.006672320 0.001787704 0.000325376 0.005983166 0.002115017 -0.001033260 0.003279328 -0.002450206 -0.003908789 0.006858217 -0.001400182 -0.000301713 0.076815653 0.023953355 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -608.817669047765 -608.817685454457 -0.000016406692 -608.817684320058 0.000001134400 -608.817685622516 -0.000001302458 -608.817685641533 -0.000000019017 -608.817685648742 -0.000000007209 -608.817685650522 -0.000000001780 -608.817685650669 -0.000000000147 -608.817685650673 -0.000000000004 -608.817685650676 -0.000000000003 -608.817685651 10 6.061991116537e+02 -2.636288595640e+03 8.173624120992e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 939524096 MDV= 907444368 LenX= 907444368 LenY= 907428051 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= 8001 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 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 -18.839738 -18.816635 -18.799210 -18.793035 -18.770602 -10.055365 -10.041265 -10.033575 -9.973553 -9.954666 -9.940825 -1.040443 -1.018320 -0.995055 -0.961540 -0.940509 -0.742139 -0.696356 -0.657538 -0.603892 -0.524346 -0.509046 -0.480173 -0.463017 -0.453980 -0.434784 -0.429872 -0.423076 -0.405309 -0.404851 -0.390833 -0.378407 -0.373002 -0.349086 -0.343545 -0.335859 -0.313241 -0.287256 -0.266588 -0.265223 -0.240783 -0.232494 -0.136886 -0.058681 -0.021045 0.016553 0.037294 0.073285 0.090265 0.103096 0.122068 0.136154 0.144970 0.152798 0.153689 0.164560 0.171121 0.177454 0.186744 0.199394 0.206742 0.227124 0.230023 0.236555 0.241792 0.259312 0.268746 0.281583 0.304802 0.317798 0.330765 0.346195 0.371129 0.393104 0.396460 0.404336 0.436173 0.469269 0.482999 0.497198 0.504359 0.563536 0.621732 0.628090 0.667560 0.688498 0.707157 0.713096 0.743275 0.753010 0.771214 0.792878 0.813577 0.827968 0.833866 0.843152 0.887400 0.891280 0.921699 0.990881 1.019596 1.020472 1.034726 1.038868 1.067024 1.088084 1.095128 1.118273 1.208887 1.382229 1.612527 1.619560 1.641081 1.675695 1.695382 22.290174 22.451269 22.477084 22.494422 22.522841 22.619438 41.464792 41.484633 41.494783 41.510983 41.516273 29.116001 29.116159 29.116483 29.116789 29.117147 15.956139 15.956910 15.956087 15.958397 15.958563 15.953276 2.491089 2.490491 2.695199 2.850815 2.828494 1.601826 1.678221 1.671980 1.734215 1.947415 1.854242 1.470589 1.446778 1.458900 1.700980 1.580547 1.690842 1.696099 1.866676 2.029444 1.625559 1.494948 1.710689 1.865043 2.112280 2.192812 2.317617 2.470091 2.353649 2.430413 2.419661 2.228348 2.344591 2.327790 2.116618 1.992739 1.297486 1.368117 1.297222 2.284001 2.045151 1.453894 1.424219 1.370863 1.638905 1.242975 1.471666 1.697175 2.053522 1.206368 1.428306 1.606815 1.304280 2.055761 1.528863 1.704998 1.620235 1.925919 1.705637 2.112473 2.628664 1.507333 1.237099 1.747307 1.980581 2.568908 2.288962 3.101643 2.776507 2.853317 2.729933 2.348496 2.413448 2.652387 2.619063 2.538329 2.564186 2.596196 2.588862 2.566690 2.704962 2.738728 2.872219 2.769617 2.654519 2.891255 2.969844 2.820929 2.845527 2.541404 2.552750 2.769513 2.594119 2.602210 2.676818 2.678786 2.679823 3.302599 2.945721 5.066567 5.128926 5.069698 5.308606 5.352225 57.416987 57.404788 57.390842 57.390458 57.388174 57.385810 105.849317 105.849116 105.845124 105.841951 105.844048 6.061991116537D+02 PT1267.900S Thu Jan 4 11:45:37 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O O C C C C C C H H H H H H H H -0.250136 -0.241440 -0.111423 -0.187234 -0.175435 -0.592518 0.158919 0.254914 0.124484 -0.500882 -0.501433 0.275331 0.286002 0.247383 0.242933 0.234391 0.248398 0.246512 0.241234 0.00000 -10.05536 -10.04127 -10.03358 -9.97355 -9.95467 -9.94083 -1.04044 -1.01832 -0.99505 -0.96154 -0.94051 -0.74214 -0.69636 -0.65754 -0.60389 -0.52435 -0.50905 -0.48017 -0.46302 -0.45398 -0.43478 -0.42987 -0.42308 -0.40531 -0.40485 -0.39083 -0.37841 -0.37300 -0.34909 -0.34355 -0.33586 -0.31324 -0.28726 -0.26659 -0.26522 -0.24078 -0.23249 -0.13689 -0.05868 -0.02105 0.01655 0.03729 0.07329 0.09027 0.10310 0.12207 0.13615 0.14497 0.15280 0.15369 0.16456 0.17112 0.17745 0.18674 0.19939 0.20674 0.22712 0.23002 0.23656 0.24179 0.25931 0.26875 0.28158 0.30480 0.31780 0.33077 0.34620 0.37113 0.39310 0.39646 0.40434 0.43617 0.46927 0.48300 0.49720 0.50436 0.56354 0.62173 0.62809 0.66756 0.68850 0.70716 0.71310 0.74327 0.75301 0.77121 0.79288 0.81358 0.82797 0.83387 0.84315 0.88740 0.89128 0.92170 0.99088 1.01960 1.02047 1.03473 1.03887 1.06702 1.08808 1.09513 1.11827 1.20889 1.38223 1.61253 1.61956 1.64108 1.67569 1.69538 22.29017 22.45127 22.47708 22.49442 22.52284 22.61944 41.46479 41.48463 41.49478 41.51098 41.51627 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 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 -18.83974 -18.81663 -18.79921 -18.79303 -18.77060 -10.05536 -10.04127 -10.03358 -9.97355 -9.95467 -9.94083 -1.04044 -1.01832 -0.99505 -0.96154 -0.94051 -0.74214 -0.69636 -0.65754 -0.60389 -0.52435 -0.50905 -0.48017 -0.46302 -0.45398 -0.43478 -0.42987 -0.42308 -0.40531 -0.40485 -0.39083 -0.37841 -0.37300 -0.34909 -0.34355 -0.33586 -0.31324 -0.28726 -0.26659 -0.26522 -0.24078 -0.23249 -0.13689 -0.05868 -0.02105 0.01655 0.03729 0.07329 0.09027 0.10310 0.12207 0.13615 0.14497 0.15280 0.15369 0.16456 0.17112 0.17745 0.18674 0.19939 0.20674 0.22712 0.23002 0.23656 0.24179 0.25931 0.26875 0.28158 0.30480 0.31780 0.33077 0.34620 0.37113 0.39310 0.39646 0.40434 0.43617 0.46927 0.48300 0.49720 0.50436 0.56354 0.62173 0.62809 0.66756 0.68850 0.70716 0.71310 0.74327 0.75301 0.77121 0.79288 0.81358 0.82797 0.83387 0.84315 0.88740 0.89128 0.92170 0.99088 1.01960 1.02047 1.03473 1.03887 1.06702 1.08808 1.09513 1.11827 1.20889 1.38223 1.61253 1.61956 1.64108 1.67569 1.69538 22.29017 22.45127 22.47708 22.49442 22.52284 22.61944 41.46479 41.48463 41.49478 41.51098 41.51627 0.00000 0.58055 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00350 -0.09283 0.01653 -0.00223 0.08561 0.00886 0.00113 0.01858 0.01666 0.03367 -0.02426 0.00787 -0.00714 0.00903 -0.00617 0.01093 0.00268 -0.00097 -0.01573 -0.00036 -0.00865 0.00512 0.00138 0.00595 0.00037 0.04012 0.00064 0.00184 -0.00006 -0.00101 -0.00586 0.00144 -0.00072 0.00156 -0.00708 0.05746 0.00189 -0.00280 0.00973 0.00456 -0.00848 0.01520 -0.01354 0.00104 0.00335 -0.00474 -0.00352 0.00541 -0.01250 -0.00601 -0.00614 -0.01746 -0.00206 0.02107 0.02050 0.00533 -0.01815 -0.00744 0.00615 0.00122 -0.00403 0.00065 0.00392 -0.00129 -0.00195 -0.00175 0.00268 0.00676 -0.00244 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2S 18 H 1S 2S 19 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|19 H 1S|2S 1.13243 0.85927 0.95547 0.88354 1.02924 1.24305 1.13843 0.22328 0.46554 0.32548 1.13242 0.85927 0.95338 0.88861 1.06015 1.11538 1.23594 0.26135 0.29760 0.45980 1.13260 0.85905 0.98737 0.86490 1.29644 1.10400 0.94806 0.38321 0.23550 0.32068 1.13255 0.85914 0.97922 0.85375 1.25449 1.00935 1.10773 0.38138 0.36508 0.27965 1.13258 0.85908 0.98399 0.85464 1.21472 1.14469 1.00196 0.33673 0.31558 0.34120 1.17419 0.81409 0.72856 0.68640 0.86207 0.90409 0.95188 0.07939 0.13179 0.22607 1.17468 0.81383 0.79931 0.37577 0.88644 0.86415 0.69004 0.06308 0.03754 0.14863 1.17464 0.81392 0.80392 0.25068 0.89365 0.73455 0.80393 0.04427 0.16285 0.05670 1.17465 0.81392 0.80812 0.27927 0.90608 0.78683 0.74721 0.07570 0.07436 0.15643 1.17437 0.81434 0.75267 0.67205 0.67764 0.96778 0.98345 0.05971 0.19426 0.20070 1.17438 0.81431 0.75342 0.67599 0.67152 0.97245 0.98319 0.05458 0.19764 0.19919 0.49858 0.22282 0.49883 0.22495 0.50902 0.23896 0.50963 0.24854 0.51292 0.25204 0.50852 0.24015 0.50865 0.24070 0.51199 0.24748 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O O C C C C C C H H H H H H H H -0.255728 -0.263895 -0.131810 -0.222337 -0.185151 -0.558528 0.146515 0.260906 0.177426 -0.496965 -0.496657 0.278597 0.276227 0.252020 0.241827 0.235046 0.251330 0.250654 0.240525 0.00000 5.13183541e-01 -1.72136051e+00 -2.57563095e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3044 -4.3753 -0.6547 4.6123 -46.5080 -67.3026 -67.5791 -7.4547 9.3901 1.9726 13.9552 -6.8394 -7.1158 -7.4547 9.3901 1.9726 11.4967 15.6966 -20.3508 5.1333 -22.9885 -21.0312 20.3002 8.9974 3.2046 5.5334 -1956.1217 -364.0480 -250.6706 -101.6526 149.2920 -32.0418 36.4120 66.8855 37.1239 -446.4983 -463.7955 -99.8414 23.9923 15.4384 -6.8788 0 -608.8176857 5.092E-9 1.994E-5 10.3753524,-5.0848946,-5.2904578,-5.5423782,6.9813415,1.4665811 C01 [X(C6H8O5)] 0.5131835 -1.7213605 -0.2575631 @ 0.000012713 -0.000001037 0.000035357 -0.000002060 -0.000032006 0.000009711 -0.000000378 0.000013377 -0.000018794 -0.000015831 0.000013318 0.000041587 -0.000024076 -0.000031878 0.000011413 0.000005383 0.000027367 -0.000008577 -0.000007370 -0.000032406 0.000024120 0.000006787 -0.000019139 -0.000086498 0.000012463 0.000064709 -0.000017918 -0.000004375 0.000004260 -0.000006698 0.000005447 0.000003931 0.000010002 -0.000002809 0.000003141 0.000007705 0.000000168 0.000000723 -0.000004489 0.000001627 -0.000000372 -0.000004034 0.000002079 0.000000697 -0.000004222 0.000006773 -0.000001267 -0.000003581 -0.000001769 -0.000003421 0.000002249 0.000002470 -0.000007816 0.000006652 0.000002755 -0.000002178 0.000006014 152.06119999999999 AuxInfo=1/0/N:10,11,6,7,8,9,3,4,5,1,2/CRV:4.3,5.3,6.3,7.1,8.1,9.1/rA:19OOO1O1O1CC3C3C3CCHHHHHHHH/rB:;;;;;s3s6;s1s4s6;s2s5s7;s1;s2;s6;s6;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000230407 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C6H8O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 152.06119999999999 0 1 AuxInfo=1/0/N:10,11,6,7,8,9,3,4,5,1,2/CRV:4.3,5.3,6.3,7.1,8.1,9.1/rA:19OOO1O1O1CC3C3C3CCHHHHHHHH/rB:;;;;;s3s6;s1s4s6;s2s5s7;s1;s2;s6;s6;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21827.inp" -scrdir="/scratch/" chk=000230407-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 000230407 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 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| 0.000090 0.000028 0.080918 0.031147 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.660349e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 603.9093517092 126 296 126 42 42 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.06119999999999 AuxInfo=1/0/N:10,11,6,7,8,9,3,4,5,1,2/CRV:4.3,5.3,6.3,7.1,8.1,9.1/rA:19OOO1O1O1CC3C3C3CCHHHHHHHH/rB:;;;;;s3s6;s1s4s6;s2s5s7;s1;s2;s6;s6;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.917998 0.000000 3.232251 3.570709 0.000000 2.332594 5.059210 3.496591 0.000000 5.495730 2.336337 2.875487 5.795524 0.000000 2.386069 2.729295 2.460851 2.469722 3.797879 0.000000 3.141896 2.423926 1.247768 3.369307 2.487024 1.530602 0.000000 1.391619 4.242675 2.830818 1.249123 5.010757 1.519543 2.529392 0.000000 4.542077 1.393581 2.420015 4.780801 1.244980 2.624669 1.554437 3.956324 0.000000 1.484461 6.372879 4.240085 2.750704 6.793791 3.763524 4.437607 2.435014 5.915604 0.000000 6.364846 1.487796 4.842586 6.518970 2.761201 4.210727 3.806648 5.727232 2.439379 7.831671 0.000000 3.299499 2.594780 3.164641 2.662179 4.052572 1.103888 2.155503 2.158948 2.849804 4.563276 3.977258 0.000000 2.521492 2.656500 3.157022 3.277127 4.029263 1.104784 2.152209 2.172598 2.853484 3.984599 4.028159 1.775157 0.000000 2.128197 6.668318 4.022276 2.746422 6.793215 4.087431 4.491685 2.717826 6.028232 1.102440 8.138291 4.851614 4.543843 0.000000 2.133378 6.838158 5.041330 2.726995 7.530736 4.148830 5.088977 2.735071 6.552235 1.102872 8.300024 4.753785 4.358371 1.800011 0.000000 2.059451 6.877665 4.775415 3.813660 7.205317 4.441962 5.007665 3.311930 6.398405 1.098479 8.284228 5.346279 4.452222 1.816420 1.817485 0.000000 6.986862 2.131611 5.054739 6.876507 2.740297 4.746617 4.153977 6.219961 2.724138 8.413550 1.102561 4.405467 4.785335 8.598955 8.893167 8.940236 0.000000 6.643324 2.131530 5.084995 7.128987 2.749053 4.720356 4.160024 6.211201 2.730072 8.111227 1.102594 4.710978 4.394429 8.441297 8.674941 8.433151 1.799564 0.000000 6.711715 2.062710 5.625904 6.798434 3.823166 4.543718 4.484486 6.044069 3.316275 8.181618 1.098069 4.154278 4.235107 8.589769 8.529907 8.647762 1.818157 1.818188 0.000000 C6H8O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.06119999999999 AuxInfo=1/0/N:10,11,6,7,8,9,3,4,5,1,2/CRV:4.3,5.3,6.3,7.1,8.1,9.1/rA:19OOO1O1O1CC3C3C3CCHHHHHHHH/rB:;;;;;s3s6;s1s4s6;s2s5s7;s1;s2;s6;s6;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; 2.4887232 0.4955477 0.4607710 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= 3403 NPrTT= 17646 LenC2= 3114 LenP2D= 10878. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 2.90D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 125 125 125 125 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -608.514292997315 -608.562498098072 -0.048205100757 -608.685403767029 -0.122905668957 -607.893794157336 0.791609609693 -608.743535710901 -0.849741553565 -608.799531799065 -0.055996088164 -608.816996649087 -0.017464850021 -608.817558785483 -0.000562136397 -608.817611412968 -0.000052627485 -608.817618533899 -0.000007120930 -608.817670387137 -0.000051853238 -608.817668861716 0.000001525421 -608.817670536826 -0.000001675110 -608.817670564203 -0.000000027378 -608.817670578463 -0.000000014260 -608.817670580427 -0.000000001965 -608.817670580514 -0.000000000087 -608.817670580523 -0.000000000009 -608.817670580517 0.000000000006 -608.817670581 19 6.061991433498e+02 -2.636288656704e+03 8.173624910647e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104065. IVT= 67936 IEndB= 67936 NGot= 402653184 MDV= 370573248 LenX= 370573248 LenY= 370556931 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= 8001 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 402652864 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33043704. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 5.88D-15 1.67D-09 XBig12= 1.30D+02 5.65D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.88D-15 1.67D-09 XBig12= 1.00D+02 2.65D+00. 57 vectors produced by pass 2 Test12= 5.88D-15 1.67D-09 XBig12= 3.82D-01 7.03D-02. 57 vectors produced by pass 3 Test12= 5.88D-15 1.67D-09 XBig12= 2.80D-04 2.08D-03. 40 vectors produced by pass 4 Test12= 5.88D-15 1.67D-09 XBig12= 2.81D-08 2.79D-05. 6 vectors produced by pass 5 Test12= 5.88D-15 1.67D-09 XBig12= 1.93D-12 1.60D-07. 1 vectors produced by pass 6 Test12= 5.88D-15 1.67D-09 XBig12= 5.09D-16 2.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 275 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 79.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 102.336 -5.841 76.207 -0.958 -0.430 61.137 139.526 -6.413 159.472 -9.461 -1.328 116.854 (Enter /mnt/data/applications/G09/g09/l716.exe) PT434.500S Thu Jan 4 11:47:31 2018 -18.83974 -18.81663 -18.79921 -18.79303 -18.77060 -10.05536 -10.04126 -10.03358 -9.97356 -9.95467 -9.94083 -1.04044 -1.01832 -0.99505 -0.96154 -0.94051 -0.74214 -0.69636 -0.65754 -0.60389 -0.52434 -0.50905 -0.48017 -0.46302 -0.45398 -0.43478 -0.42987 -0.42307 -0.40531 -0.40485 -0.39083 -0.37841 -0.37300 -0.34909 -0.34354 -0.33586 -0.31324 -0.28726 -0.26659 -0.26522 -0.24078 -0.23249 -0.13689 -0.05868 -0.02105 0.01655 0.03730 0.07330 0.09028 0.10308 0.12207 0.13615 0.14497 0.15279 0.15369 0.16456 0.17113 0.17746 0.18674 0.19941 0.20675 0.22712 0.23002 0.23655 0.24179 0.25930 0.26874 0.28156 0.30479 0.31778 0.33077 0.34619 0.37116 0.39318 0.39647 0.40435 0.43617 0.46928 0.48300 0.49720 0.50436 0.56355 0.62174 0.62809 0.66756 0.68850 0.70716 0.71310 0.74329 0.75303 0.77121 0.79286 0.81357 0.82797 0.83387 0.84315 0.88739 0.89127 0.92168 0.99088 1.01959 1.02047 1.03473 1.03888 1.06703 1.08808 1.09514 1.11828 1.20888 1.38223 1.61255 1.61956 1.64108 1.67570 1.69540 22.29018 22.45127 22.47708 22.49441 22.52284 22.61943 41.46479 41.48464 41.49479 41.51099 41.51628 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O O C C C C C C H H H H H H H H -0.255758 -0.263905 -0.131784 -0.222370 -0.185179 -0.558496 0.146446 0.261003 0.177480 -0.496958 -0.496711 0.278597 0.276214 0.252018 0.241811 0.235052 0.251330 0.250665 0.240545 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O O O C C C C C C -0.255758 -0.263905 -0.131784 -0.222370 -0.185179 -0.003685 0.146446 0.261003 0.177480 0.231922 0.245830 0.00000 5.11512133e-01 -1.47110044e+00 -9.31205505e-01 1.02335542e+02 -5.84068327e+00 7.62072757e+01 -9.58437457e-01 -4.30124784e-01 6.11372838e+01 -7.7863 -3.8202 -0.0005 0.0003 0.0005 3.7639 23.1526 29.9107 49.7868 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 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 23.0364 29.8576 49.7769 80.5030 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