Gaussian 09 GINC-KIMIK2109 CBGUSER 000123413 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 100.07430000000001 0 1 AuxInfo=1/0/N:8,5,6,4,7,3,2,1/E:(2,3)/CRV:5.3,8.1/rA:22O1CCCCCC3CHHHHHHHHHHHHHH/rB:;s2;s2;s3;s3;s1s2;s4;s2;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18666.inp" -scrdir="/scratch/" chk=000123413.chk nprocshared=8 mem=21GB #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 000123413 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 7 3 4 7 9 5 6 10 8 11 12 13 14 15 16 17 18 19 20 21 22 1.2268 1.5506 1.5404 1.5231 1.0988 1.5326 1.5318 1.0987 1.5246 1.0962 1.095 1.0938 1.093 1.0965 1.0949 1.095 1.0953 1.1032 1.0949 1.0946 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 7 2 2 2 5 5 6 2 2 2 8 8 11 3 3 3 13 13 14 3 3 3 16 16 17 1 1 2 4 4 4 20 20 21 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 4 7 9 7 9 9 5 6 10 6 10 10 8 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 2 19 19 20 21 22 21 22 22 111.6807 111.0312 107.7556 111.7356 107.9057 106.4592 111.9792 113.605 107.2801 109.8735 107.1703 106.547 112.5356 109.6488 110.9456 109.0114 107.055 107.4807 112.3355 112.3083 109.9072 108.6651 106.9154 106.399 111.6027 110.6377 110.7379 108.1286 107.8307 107.7601 124.7996 119.5858 115.5904 110.0088 110.9591 111.6368 107.9771 107.6614 108.466 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 7 7 7 9 9 9 3 3 3 7 7 7 9 9 9 3 3 4 4 9 9 2 2 2 6 6 6 10 10 10 2 2 2 5 5 5 10 10 10 2 2 2 11 11 11 12 12 12 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 6 10 5 6 10 5 6 10 8 11 12 8 11 12 8 11 12 1 19 1 19 1 19 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 20 21 22 20 21 22 20 21 22 -61.9275 172.8722 55.392 63.51 -61.6903 -179.1705 179.7322 54.532 -62.9482 -176.9783 -55.4685 63.0989 57.9746 179.4844 -61.9482 -58.7277 62.7821 -178.6505 117.2706 -64.5344 -117.3227 60.8723 0.2522 178.4472 -63.2354 59.6226 177.8611 63.9971 -173.145 -54.9065 179.3792 -57.7628 60.4757 65.7771 -54.6701 -174.085 -60.5413 179.0115 59.5966 -176.318 63.2348 -56.1801 176.3551 56.9344 -64.1859 54.4832 -64.9376 173.9421 -61.4951 179.0841 57.9638 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 132 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 22 22 22 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= 14406 LenC2= 2869 LenP2D= 10467. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 3.38D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00223 0.00304 0.00313 0.00358 0.00413 0.03322 0.03487 0.03999 0.04658 0.04702 0.04843 0.04930 0.05054 0.05327 0.05478 0.05513 0.05531 0.05553 0.05595 0.05823 0.08352 0.12160 0.14912 0.15752 0.15945 0.15975 0.16002 0.16024 0.16028 0.16072 0.16104 0.16161 0.16418 0.17502 0.17734 0.18337 0.21654 0.22044 0.27628 0.28003 0.29446 0.29547 0.30075 0.31888 0.33377 0.33632 0.33901 0.33942 0.34096 0.34231 0.34246 0.34255 0.34275 0.34284 0.34323 0.34415 0.34485 0.35604 0.83580 RFO step: Lambda=-1.20468863D-08. 1 2 3 0.00129413 0.00000151 0.00000000 0.00000142 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.37165 2.98226 2.93217 2.87736 2.09545 2.92935 2.92228 2.09942 2.91924 2.09361 2.09544 2.09031 2.08824 2.08881 2.08869 2.08920 2.08987 2.12384 2.08826 2.08991 2.09076 1.96454 1.92095 1.86566 1.92309 1.91018 1.87650 1.98109 1.94036 1.83618 1.93329 1.87990 1.88713 1.97206 1.89487 1.91539 1.91282 1.90963 1.85539 1.94434 1.95998 1.91950 1.88824 1.87137 1.87698 1.94286 1.94293 1.92859 1.87634 1.88460 1.88616 2.18717 2.09708 1.99876 1.94025 1.93717 1.94651 1.88366 1.87861 1.87468 -1.19321 2.89651 0.85784 0.95935 -1.23411 3.01040 2.99219 0.79873 -1.23995 -2.97639 -0.85069 1.17042 1.15543 -3.00206 -0.98095 -0.90449 1.22121 -3.04086 1.63033 -1.49082 -2.47626 0.68578 -0.39571 2.76633 -1.19304 0.92823 3.01772 1.00418 3.12545 -1.06824 3.06468 -1.09723 0.99226 1.08944 -1.00374 -3.09975 -1.13037 3.05963 0.96362 3.09672 1.00354 -1.09247 3.12499 1.02817 -1.06147 1.00943 -1.08740 3.10614 -1.01860 -3.11542 1.07812 -0.00001 0.00002 0.00000 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -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 0.00000 0.00000 0.00000 0.00001 0.00012 -0.00008 -0.00004 -0.00002 0.00001 -0.00008 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00005 -0.00024 -0.00012 0.00018 0.00017 -0.00006 -0.00007 -0.00004 0.00002 -0.00002 0.00010 0.00003 -0.00005 0.00015 -0.00002 0.00000 -0.00006 -0.00002 -0.00002 -0.00002 0.00003 0.00000 -0.00001 0.00002 0.00002 -0.00004 -0.00006 0.00001 0.00005 0.00002 0.00003 0.00002 -0.00005 0.00003 -0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00126 -0.00114 -0.00116 -0.00116 -0.00104 -0.00106 -0.00142 -0.00130 -0.00132 -0.00059 -0.00051 -0.00046 -0.00045 -0.00038 -0.00032 -0.00059 -0.00052 -0.00046 -0.00307 -0.00271 -0.00305 -0.00269 -0.00277 -0.00241 -0.00027 -0.00031 -0.00027 -0.00041 -0.00044 -0.00041 -0.00032 -0.00035 -0.00032 -0.00043 -0.00043 -0.00039 -0.00028 -0.00028 -0.00025 -0.00041 -0.00042 -0.00038 0.00006 0.00004 0.00005 -0.00010 -0.00012 -0.00011 -0.00005 -0.00007 -0.00006 -0.00001 0.00008 -0.00004 -0.00004 -0.00001 -0.00002 0.00004 -0.00003 0.00001 -0.00004 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 -0.00009 0.00000 -0.00002 0.00016 -0.00004 0.00006 -0.00004 0.00002 -0.00001 0.00001 -0.00004 -0.00001 -0.00006 0.00005 0.00004 0.00002 -0.00009 0.00007 0.00003 0.00002 0.00001 -0.00004 -0.00002 0.00007 0.00004 -0.00002 -0.00003 -0.00004 0.00000 -0.00005 0.00005 0.00004 0.00000 -0.00001 -0.00003 -0.00001 0.00001 0.00001 -0.00004 -0.00005 -0.00003 -0.00008 -0.00009 0.00010 0.00005 0.00004 0.00022 0.00026 0.00025 0.00028 0.00031 0.00030 0.00009 0.00013 0.00012 -0.00031 -0.00028 -0.00036 -0.00033 -0.00029 -0.00026 -0.00028 -0.00028 -0.00026 -0.00021 -0.00021 -0.00019 -0.00020 -0.00020 -0.00018 -0.00015 -0.00016 -0.00018 -0.00016 -0.00017 -0.00019 -0.00016 -0.00017 -0.00019 -0.00032 -0.00031 -0.00032 -0.00032 -0.00031 -0.00032 -0.00039 -0.00039 -0.00039 0.00001 0.00020 -0.00011 -0.00008 -0.00003 -0.00001 -0.00005 -0.00003 0.00000 -0.00004 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00003 -0.00026 -0.00020 0.00018 0.00015 0.00010 -0.00011 0.00001 -0.00002 0.00000 0.00009 0.00004 -0.00009 0.00015 -0.00008 0.00005 -0.00003 0.00000 -0.00011 0.00005 0.00006 0.00001 0.00001 -0.00002 0.00000 0.00003 -0.00002 -0.00001 0.00001 -0.00002 0.00003 -0.00003 0.00000 0.00007 -0.00001 -0.00003 -0.00002 -0.00003 0.00002 -0.00125 -0.00117 -0.00121 -0.00119 -0.00111 -0.00115 -0.00132 -0.00125 -0.00129 -0.00037 -0.00026 -0.00021 -0.00018 -0.00007 -0.00002 -0.00050 -0.00039 -0.00035 -0.00338 -0.00299 -0.00341 -0.00301 -0.00306 -0.00266 -0.00055 -0.00058 -0.00053 -0.00062 -0.00065 -0.00060 -0.00052 -0.00055 -0.00050 -0.00058 -0.00059 -0.00057 -0.00044 -0.00045 -0.00044 -0.00058 -0.00059 -0.00057 -0.00026 -0.00027 -0.00027 -0.00042 -0.00043 -0.00043 -0.00044 -0.00045 -0.00045 2.37165 2.98246 2.93205 2.87729 2.09543 2.92934 2.92224 2.09939 2.91924 2.09357 2.09545 2.09030 2.08823 2.08879 2.08866 2.08918 2.08987 2.12383 2.08825 2.08990 2.09076 1.96457 1.92068 1.86546 1.92327 1.91034 1.87660 1.98098 1.94038 1.83616 1.93329 1.87999 1.88717 1.97197 1.89501 1.91532 1.91287 1.90960 1.85539 1.94422 1.96003 1.91956 1.88826 1.87137 1.87696 1.94286 1.94296 1.92858 1.87633 1.88461 1.88614 2.18720 2.09704 1.99876 1.94032 1.93716 1.94648 1.88364 1.87858 1.87470 -1.19446 2.89534 0.85662 0.95816 -1.23522 3.00925 2.99087 0.79748 -1.24123 -2.97676 -0.85094 1.17021 1.15525 -3.00212 -0.98097 -0.90499 1.22082 -3.04121 1.62695 -1.49380 -2.47966 0.68277 -0.39877 2.76367 -1.19359 0.92765 3.01719 1.00356 3.12480 -1.06884 3.06416 -1.09778 0.99177 1.08886 -1.00433 -3.10032 -1.13081 3.05918 0.96319 3.09614 1.00295 -1.09305 3.12473 1.02790 -1.06174 1.00900 -1.08783 3.10571 -1.01904 -3.11587 1.07767 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000006 0.006536 0.001294 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.512046e-08 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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 7 3 4 7 9 5 6 10 8 11 12 13 14 15 16 17 18 19 20 21 22 1.255 1.5781 1.5516 1.5226 1.1089 1.5501 1.5464 1.111 1.5448 1.1079 1.1089 1.1061 1.105 1.1053 1.1053 1.1056 1.1059 1.1239 1.1051 1.1059 1.1064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 7 2 2 2 5 5 6 2 2 2 8 8 11 3 3 3 13 13 14 3 3 3 16 16 17 1 1 2 4 4 4 20 20 21 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 4 7 9 7 9 9 5 6 10 6 10 10 8 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 2 19 19 20 21 22 21 22 22 112.56 110.0622 106.8944 110.185 109.4453 107.5157 113.5083 111.1746 105.2056 110.7695 107.7104 108.1245 112.9906 108.568 109.744 109.5966 109.4139 106.3058 111.4023 112.2988 109.9791 108.1884 107.2215 107.5431 111.3176 111.3219 110.5002 107.5061 107.9794 108.0689 125.3156 120.1536 114.5205 111.1684 110.9915 111.527 107.9259 107.6364 107.4112 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 7 7 7 9 9 9 3 3 3 7 7 7 9 9 9 3 3 4 4 9 9 2 2 2 6 6 6 10 10 10 2 2 2 5 5 5 10 10 10 2 2 2 11 11 11 12 12 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 5 6 10 5 6 10 5 6 10 8 11 12 8 11 12 8 11 12 1 19 1 19 1 19 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 20 21 22 20 21 22 20 21 -68.3661 165.9579 49.1504 54.9667 -70.7092 172.4832 171.4399 45.7639 -71.0436 -170.5345 -48.7408 67.0601 66.2011 -172.0051 -56.2042 -51.8233 69.9704 -174.2287 93.4111 -85.4174 -141.879 39.2924 -22.6724 158.499 -68.3563 53.1839 172.9027 57.5351 179.0753 -61.2059 175.5933 -62.8665 56.8524 62.4202 -57.51 -177.6026 -64.7656 175.3042 55.2115 177.4287 57.4985 -62.5942 179.049 58.9099 -60.818 57.8358 -62.3033 177.9689 -58.3614 -178.5005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 100.07430000000001 AuxInfo=1/0/N:8,5,6,4,7,3,2,1/E:(2,3)/CRV:5.3,8.1/rA:22O1CCCCCC3CHHHHHHHHHHHHHH/rB:;s2;s2;s3;s3;s1s2;s4;s2;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.440868 0.000000 3.488931 1.550586 0.000000 3.491524 1.540444 2.557759 0.000000 4.191314 2.555796 1.532615 3.067250 0.000000 3.629504 2.579320 1.531795 3.933991 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O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 H 1S 2S 10 H 1S 2S 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 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|10 H 1S|2S|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|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13252 0.85915 0.97934 0.84554 0.93228 1.10714 1.33895 0.32868 0.22896 0.41493 1.17430 0.81405 0.72881 0.56870 0.87024 0.87303 0.90268 0.00972 0.00248 0.12121 1.17432 0.81415 0.72477 0.55535 0.84738 0.89002 0.88186 0.03068 0.08170 0.05879 1.17425 0.81424 0.72480 0.61660 0.86549 0.87992 0.93036 0.05886 0.15546 0.20936 1.17421 0.81430 0.72421 0.69070 0.92360 0.92014 0.88317 0.23786 0.23497 0.14402 1.17422 0.81428 0.72526 0.69341 0.90007 0.90128 0.92316 0.18508 0.17325 0.22998 1.17464 0.81388 0.80029 0.47325 0.65124 0.86834 0.96318 0.16901 0.06407 0.16518 1.17420 0.81432 0.72446 0.68413 0.87527 0.92394 0.92813 0.13399 0.20894 0.23218 0.51650 0.25552 0.52141 0.26809 0.51781 0.26593 0.51973 0.26745 0.51643 0.26724 0.51772 0.25283 0.51458 0.26558 0.51488 0.26234 0.51493 0.26289 0.51487 0.26967 0.52093 0.30655 0.51536 0.26633 0.51440 0.26595 0.51589 0.25730 0.8555 -3.1367 0.1865 3.2566 -50.5553 -58.9863 -49.5198 3.0386 -0.3296 0.6419 2.4651 -5.9658 3.5007 3.0386 -0.3296 0.6419 -1.7656 -10.7600 -2.0393 5.1319 -0.0337 -0.5041 -2.9155 5.6178 -1.4452 0.9976 -900.1351 -517.3027 -203.1789 -17.2653 -5.5791 10.1000 5.2703 -4.1074 9.2115 -230.2100 -187.4282 -112.0147 4.0805 -0.2868 -3.2609 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.07430000000001 AuxInfo=1/0/N:8,5,6,4,7,3,2,1/E:(2,3)/CRV:5.3,8.1/rA:22O1CCCCCC3CHHHHHHHHHHHHHH/rB:;s2;s2;s3;s3;s1s2;s4;s2;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.470395 0.000000 3.347861 1.578143 0.000000 3.642020 1.551636 2.603268 0.000000 3.943940 2.616313 1.550145 3.219605 0.000000 3.393133 2.577777 1.546405 3.950371 2.548415 0.000000 1.255022 1.522636 2.541174 2.521195 3.020576 3.135729 0.000000 3.952704 2.581933 3.981840 1.544796 4.682969 5.126290 3.099843 0.000000 2.614294 1.108866 2.176515 2.186946 3.531728 2.667761 2.136424 2.765656 0.000000 4.310003 2.155105 1.110964 2.695982 2.164480 2.166677 3.457773 4.102461 2.517924 0.000000 4.545640 2.174808 2.740016 1.107893 3.455341 4.107951 3.467269 2.182168 2.571610 2.365405 0.000000 3.971585 2.190799 2.904642 1.108858 2.944965 4.368443 2.735468 2.180528 3.102066 3.106112 1.773929 0.000000 3.513971 2.954463 2.208603 3.745064 1.106144 2.795255 2.777274 5.043439 3.876651 3.099384 4.235092 3.392509 0.000000 4.413952 2.849695 2.219014 2.885631 1.105049 3.525847 3.297242 4.333677 3.882349 2.550001 3.093626 2.297077 1.791028 0.000000 4.884628 3.563275 2.189895 4.153206 1.105349 2.802562 4.065433 5.666238 4.351516 2.476013 4.175478 3.893427 1.780263 1.783054 0.000000 2.782123 2.857333 2.203577 4.350107 2.850976 1.105285 2.838766 5.391036 3.003567 3.099796 4.751133 4.674213 2.650408 3.859559 3.232601 0.000000 3.624072 2.817904 2.203839 4.177731 3.518143 1.105559 3.541688 5.152551 2.449952 2.503861 4.237502 4.831080 3.836614 4.389299 3.795320 1.782993 0.000000 4.408687 3.543092 2.193688 4.771181 2.761858 1.105914 4.126097 6.065711 3.700079 2.525121 4.778192 5.077539 3.075382 3.796547 2.559886 1.788664 1.789901 0.000000 2.062826 2.236508 3.066583 2.689694 3.006614 3.899045 1.123888 3.264084 3.093743 3.956780 3.711993 2.444656 2.614843 3.000445 4.088629 3.583927 4.486616 4.756601 0.000000 5.002972 3.542260 4.792130 2.200103 5.335375 6.058780 4.090953 1.105061 3.789811 4.764241 2.523359 2.524338 5.769563 4.791934 6.268614 6.390020 6.114381 6.930710 4.062731 0.000000 4.123290 2.840861 4.251546 2.198523 5.245829 5.176220 3.508780 1.105931 2.571117 4.277296 2.549823 3.106893 5.647090 5.064357 6.176060 5.492596 4.964492 6.150217 3.963631 1.787888 0.000000 3.489354 2.864126 4.369581 2.205621 4.931463 5.397050 2.796426 1.106380 3.114880 4.737394 3.112714 2.552280 5.052183 4.625261 5.996074 5.437432 5.492941 6.396905 2.815679 1.784960 1.783092 0.000000 2.3426613 1.4441634 1.1170253 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= 108 108 108 108 108 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 14406 LenC2= 2870 LenP2D= 10419. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 3.73D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 108 108 108 108 108 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -349.621731358505 -349.713118998061 -0.091387639556 -349.814491515160 -0.101372517099 -349.333707243475 0.480784271684 -349.819000578626 -0.485293335151 -349.872880973241 -0.053880394615 -349.873033681374 -0.000152708134 -349.873057753537 -0.000024072163 -349.873058711316 -0.000000957779 -349.873115824002 -0.000057112686 -349.873115927012 -0.000000103010 -349.873115920168 0.000000006844 -349.873115928653 -0.000000008486 -349.873115929236 -0.000000000583 -349.873115929262 -0.000000000026 -349.873115929260 0.000000000003 -349.873115929 16 3.484485310937e+02 -1.603508065728e+03 5.103882159788e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18352043. IVT= 55098 IEndB= 55098 NGot= 2818572288 MDV= 2801191750 LenX= 2801191750 LenY= 2801179645 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.36567909e-01 -1.23408566e+00 7.33670535e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009950330 0.038315255 -0.013235029 0.004245378 0.002313585 -0.004014656 0.004809020 -0.001893733 0.005146699 -0.004208196 0.004523472 0.005210458 0.005556867 -0.005261565 0.001335302 -0.002876010 0.002082739 -0.002568429 0.004642158 -0.033036914 0.002698664 -0.004273521 -0.002212306 -0.002370377 -0.001763872 0.003369122 -0.006036372 -0.002692512 -0.006286526 -0.004996054 0.004592175 -0.004768132 -0.003979823 0.004507101 -0.004088449 0.006390017 -0.000618968 0.005066732 0.005060343 -0.004860156 -0.004686005 0.003208260 0.006240419 -0.001620667 0.000098252 0.000377479 0.006300312 0.003883054 -0.000922712 0.004196978 -0.006180053 0.005845915 -0.002679723 0.000255259 0.002047792 -0.004695887 0.011477834 -0.005632147 -0.004454873 0.000652522 -0.002724141 0.003863759 -0.005572628 -0.002341737 0.005652827 0.003536759 0.038315255 0.007789307 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -349.878511069580 -349.878569919494 -0.000058849914 -349.878569627196 0.000000292298 -349.878570292116 -0.000000664920 -349.878570734362 -0.000000442245 -349.878570750182 -0.000000015820 -349.878570750230 -0.000000000049 -349.878570750244 -0.000000000013 -349.878570750241 0.000000000003 -349.878570750 9 3.479979209199e+02 -1.595057821368e+03 5.064625790459e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18351391. IVT= 55098 IEndB= 55098 NGot= 2818572288 MDV= 2801191750 LenX= 2801191750 LenY= 2801179645 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= 5886 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 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 -18.764695 -9.983639 -9.916948 -9.911091 -9.904964 -9.889921 -9.889210 -9.882044 -0.955022 -0.752888 -0.697684 -0.633289 -0.617931 -0.557079 -0.535455 -0.492060 -0.426463 -0.408674 -0.402924 -0.392048 -0.372060 -0.358251 -0.346085 -0.338638 -0.334642 -0.327068 -0.311468 -0.304840 -0.293105 -0.285349 -0.277477 -0.199513 -0.076034 0.083714 0.089638 0.092592 0.106690 0.110860 0.116368 0.129861 0.136761 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6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 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 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|10 H 1S|2S|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|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13257 0.85911 0.98087 0.85775 0.93914 1.08413 1.33423 0.35023 0.21677 0.43140 1.17434 0.81406 0.72846 0.57532 0.86124 0.86996 0.89546 0.01333 0.00987 0.11930 1.17439 0.81414 0.72499 0.57160 0.83019 0.88530 0.87330 0.02998 0.09438 0.05659 1.17430 0.81426 0.72249 0.63343 0.85665 0.87741 0.91957 0.06392 0.15828 0.20064 1.17425 0.81433 0.72305 0.70207 0.91518 0.91591 0.87483 0.23064 0.22945 0.14906 1.17425 0.81430 0.72389 0.70030 0.89408 0.89789 0.91358 0.18905 0.17935 0.22348 1.17471 0.81389 0.80031 0.48715 0.63801 0.87039 0.94251 0.18259 0.04557 0.16318 1.17425 0.81435 0.72349 0.69397 0.86883 0.91677 0.91817 0.13972 0.21591 0.22706 0.51118 0.26782 0.51602 0.28510 0.51342 0.27867 0.51366 0.28556 0.51120 0.26496 0.51244 0.26705 0.51072 0.27000 0.50914 0.25297 0.51103 0.27398 0.51053 0.27989 0.51118 0.32835 0.51084 0.27086 0.51010 0.27305 0.51106 0.26612 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 O C C C C C C C H H H H H H H H H H H H H H -0.186200 -0.061353 -0.054850 -0.420946 -0.728756 -0.710170 -0.118306 -0.692523 0.221003 0.198879 0.207917 0.200776 0.223834 0.220511 0.219282 0.237883 0.214994 0.209590 0.160468 0.218294 0.216853 0.222819 0.00000 4.99100479e-02 -1.28767396e+00 -6.83077670e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1269 -3.2729 -0.1736 3.2800 -49.4807 -59.7596 -49.8204 0.9711 -0.1458 -0.8965 3.5396 -6.7394 3.1998 0.9711 -0.1458 -0.8965 -8.5123 -11.2648 -7.3406 -1.1758 2.4840 -1.7031 -5.1507 4.6274 -6.4287 1.1296 -907.6461 -516.7540 -230.8235 -34.0519 -9.5875 -19.0076 -15.2886 -9.2392 -5.7999 -224.7362 -194.8636 -118.7662 0.0566 -1.3932 -8.9823 0 -349.8785708 1.947E-9 1.085E-5 2.6315759,-5.0105802,2.3790043,0.721989,-0.1084003,-0.6664901 C01 [X(C7H14O1)] 0.04991 -1.287674 -0.0683078 @ 0.000010688 -0.000004504 0.000012286 -0.000048635 0.000025421 0.000020677 0.000028792 -0.000007667 -0.000006478 0.000002764 -0.000021323 -0.000015982 -0.000001912 0.000000373 -0.000000818 -0.000013097 -0.000005098 -0.000002025 0.000008156 -0.000008486 -0.000026542 0.000004937 0.000007939 0.000007710 0.000013353 -0.000002061 0.000009718 -0.000003707 0.000005739 -0.000001262 -0.000005978 0.000003723 0.000011510 -0.000003295 0.000008682 0.000001820 0.000001951 -0.000003500 -0.000008665 0.000007021 0.000003242 0.000000392 -0.000005076 -0.000006488 0.000002193 0.000004895 -0.000004672 -0.000006584 0.000005009 -0.000001865 0.000005509 -0.000002530 -0.000002177 -0.000002220 -0.000000630 0.000000494 -0.000008832 -0.000002581 0.000008852 -0.000001538 -0.000000406 0.000002433 0.000005080 0.000000282 0.000000942 0.000004052 100.07430000000001 AuxInfo=1/0/N:8,5,6,4,7,3,2,1/E:(2,3)/CRV:5.3,8.1/rA:22O1CCCCCC3CHHHHHHHHHHHHHH/rB:;s2;s2;s3;s3;s1s2;s4;s2;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2121 CBGUSER 000123413 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C7H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 100.07430000000001 0 1 AuxInfo=1/0/N:8,5,6,4,7,3,2,1/E:(2,3)/CRV:5.3,8.1/rA:22O1CCCCCC3CHHHHHHHHHHHHHH/rB:;s2;s2;s3;s3;s1s2;s4;s2;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9516.inp" -scrdir="/scratch/" chk=000123413-Freq.chk nprocshared=8 mem=21GB #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 000123413 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000180 0.000047 0.035007 0.012242 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.348123e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 390.7187544363 108 248 108 32 32 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 22 22 22 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 0 100.07430000000001 AuxInfo=1/0/N:8,5,6,4,7,3,2,1/E:(2,3)/CRV:5.3,8.1/rA:22O1CCCCCC3CHHHHHHHHHHHHHH/rB:;s2;s2;s3;s3;s1s2;s4;s2;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.470395 0.000000 3.347862 1.578143 0.000000 3.642021 1.551637 2.603268 0.000000 3.943940 2.616313 1.550145 3.219604 0.000000 3.393133 2.577777 1.546405 3.950371 2.548415 0.000000 1.255021 1.522636 2.541174 2.521195 3.020575 3.135729 0.000000 3.952704 2.581933 3.981840 1.544796 4.682969 5.126290 3.099843 0.000000 2.614295 1.108866 2.176516 2.186946 3.531728 2.667762 2.136424 2.765656 0.000000 4.310003 2.155105 1.110963 2.695982 2.164479 2.166677 3.457772 4.102461 2.517925 0.000000 4.545640 2.174808 2.740016 1.107892 3.455341 4.107951 3.467269 2.182167 2.571610 2.365405 0.000000 3.971585 2.190799 2.904642 1.108858 2.944964 4.368442 2.735468 2.180528 3.102065 3.106111 1.773929 0.000000 3.513972 2.954463 2.208604 3.745064 1.106144 2.795256 2.777274 5.043439 3.876652 3.099383 4.235092 3.392509 0.000000 4.413951 2.849696 2.219013 2.885631 1.105049 3.525847 3.297242 4.333678 3.882349 2.550000 3.093626 2.297077 1.791027 0.000000 4.884628 3.563274 2.189895 4.153205 1.105349 2.802562 4.065432 5.666238 4.351516 2.476012 4.175477 3.893426 1.780263 1.783054 0.000000 2.782123 2.857333 2.203578 4.350107 2.850976 1.105286 2.838765 5.391036 3.003567 3.099796 4.751133 4.674213 2.650408 3.859559 3.232601 0.000000 3.624072 2.817904 2.203839 4.177732 3.518143 1.105559 3.541687 5.152551 2.449953 2.503862 4.237502 4.831080 3.836614 4.389299 3.795320 1.782993 0.000000 4.408687 3.543092 2.193688 4.771181 2.761858 1.105913 4.126096 6.065711 3.700079 2.525121 4.778192 5.077539 3.075382 3.796547 2.559886 1.788664 1.789901 0.000000 2.062826 2.236508 3.066583 2.689694 3.006614 3.899045 1.123889 3.264084 3.093743 3.956781 3.711993 2.444656 2.614843 3.000446 4.088629 3.583927 4.486616 4.756601 0.000000 5.002971 3.542259 4.792129 2.200102 5.335374 6.058780 4.090952 1.105060 3.789810 4.764242 2.523359 2.524338 5.769563 4.791934 6.268613 6.390020 6.114381 6.930710 4.062730 0.000000 4.123290 2.840861 4.251546 2.198523 5.245828 5.176220 3.508780 1.105930 2.571117 4.277296 2.549823 3.106893 5.647090 5.064358 6.176060 5.492595 4.964492 6.150217 3.963630 1.787889 0.000000 3.489354 2.864127 4.369582 2.205622 4.931462 5.397050 2.796426 1.106381 3.114880 4.737395 3.112714 2.552281 5.052183 4.625261 5.996074 5.437432 5.492941 6.396905 2.815679 1.784960 1.783092 0.000000 C7H14O 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 0 100.07430000000001 AuxInfo=1/0/N:8,5,6,4,7,3,2,1/E:(2,3)/CRV:5.3,8.1/rA:22O1CCCCCC3CHHHHHHHHHHHHHH/rB:;s2;s2;s3;s3;s1s2;s4;s2;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.3426612 1.4441634 1.1170253 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= 14406 LenC2= 2870 LenP2D= 10419. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 3.73D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 108 108 108 108 108 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -349.637785736111 -349.722991230283 -0.085205494172 -349.801126342857 -0.078135112574 -349.262018367937 0.539107974920 -349.820509853174 -0.558491485237 -349.878036051164 -0.057526197990 -349.878431574557 -0.000395523394 -349.878467874090 -0.000036299533 -349.878470307941 -0.000002433851 -349.878597372366 -0.000127064425 -349.878597575781 -0.000000203415 -349.878597469297 0.000000106484 -349.878597642903 -0.000000173606 -349.878597645285 -0.000000002382 -349.878597645368 -0.000000000084 -349.878597645378 -0.000000000010 -349.878597645 16 3.479977893854e+02 -1.595057606910e+03 5.064624654430e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18351575. IVT= 55282 IEndB= 55282 NGot= 2818572288 MDV= 2801191566 LenX= 2801191566 LenY= 2801179461 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= 5886 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 2818571956 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18352722. 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 3.52D-15 1.45D-09 XBig12= 9.16D+01 3.85D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.52D-15 1.45D-09 XBig12= 2.08D+01 7.12D-01. 66 vectors produced by pass 2 Test12= 3.52D-15 1.45D-09 XBig12= 3.54D-02 1.87D-02. 66 vectors produced by pass 3 Test12= 3.52D-15 1.45D-09 XBig12= 4.93D-06 2.30D-04. 24 vectors produced by pass 4 Test12= 3.52D-15 1.45D-09 XBig12= 2.11D-10 1.18D-06. 3 vectors produced by pass 5 Test12= 3.52D-15 1.45D-09 XBig12= 4.36D-15 9.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 291 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 77.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 82.542 0.892 79.224 -1.383 -1.577 69.783 112.084 3.580 142.443 -3.268 -3.680 114.203 (Enter /mnt/data/applications/G09/g09/l716.exe) PT363.700S 2017-08-27T09:31:45.000+02:00 -18.76469 -9.98364 -9.91695 -9.91110 -9.90497 -9.88992 -9.88922 -9.88204 -0.95502 -0.75289 -0.69769 -0.63329 -0.61793 -0.55708 -0.53546 -0.49206 -0.42646 -0.40868 -0.40292 -0.39205 -0.37206 -0.35825 -0.34609 -0.33864 -0.33464 -0.32707 -0.31147 -0.30484 -0.29311 -0.28535 -0.27748 -0.19951 -0.07604 0.08371 0.08963 0.09259 0.10669 0.11085 0.11637 0.12986 0.13676 0.14846 0.15558 0.15829 0.16180 0.17246 0.17702 0.18971 0.19649 0.20249 0.21638 0.22272 0.23765 0.25691 0.27647 0.27860 0.29053 0.29622 0.31020 0.31304 0.33362 0.35162 0.36197 0.37402 0.39806 0.40859 0.43215 0.44942 0.46527 0.48076 0.50265 0.52585 0.53988 0.57278 0.64081 0.69174 0.74483 0.76381 0.82544 0.84982 0.89459 0.94283 0.95003 0.97007 1.02931 1.04621 1.05940 1.06899 1.07848 1.11044 1.13236 1.13725 1.15761 1.16653 1.20624 1.26052 1.27561 1.32424 1.39503 1.69820 22.42108 22.53066 22.57215 22.63235 22.64655 22.65967 22.66812 41.53121 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 O C C C C C C C H H H H H H H H H H H H H H -0.186205 -0.061259 -0.054828 -0.421051 -0.728835 -0.710293 -0.118301 -0.692562 0.220967 0.198865 0.207936 0.200820 0.223879 0.220527 0.219300 0.237901 0.215010 0.209613 0.160492 0.218308 0.216876 0.222841 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O C C C C C C C -0.186205 0.159708 0.144036 -0.012295 -0.065130 -0.047769 0.042191 -0.034538 0.00000 -1.19319789e-01 -1.28496995e+00 1.70868850e-02 8.25416804e+01 8.92026156e-01 7.92239000e+01 -1.38319732e+00 -1.57718996e+00 6.97831593e+01 -10.3228 0.0003 0.0008 0.0008 3.3750 19.3636 61.1751 72.0292 87.8419 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 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 61.0626 70.8552 87.7031 171.6074 210.9961 221.8439 249.6275 272.9128 287.7116 318.3034 382.5546 424.1525 500.4367 521.7034 756.6853 790.8385 894.1276 910.8041 921.8524 947.7281 957.7234 1010.9241 1042.4880 1069.7282 1100.3810 1146.6152 1158.8097 1180.1355 1242.8805 1248.2765 1278.9901 1321.6323 1330.1458 1344.2135 1384.9493 1392.8448 1396.6945 1403.5896 1465.8541 1469.6917 1474.2434 1478.5400 1482.1669 1487.8740 1488.7558 1638.5162 2838.3969 2959.3294 2972.8732 2975.5066 2976.8676 2979.3934 2997.2665 3027.2053 3069.2647 3069.9795 3072.3677 3076.3541 3077.6473 3079.2844 4.4060 2.1858 2.7644 2.7474 1.2712 1.1061 1.2375 1.8150 1.8297 2.3975 2.7576 2.6304 2.3496 3.6881 1.3400 2.2687 1.7923 1.6169 1.3714 1.7718 1.4136 1.8871 2.0091 1.5846 2.4123 2.3304 2.0572 2.0834 1.3178 1.2616 1.2386 1.4404 1.4271 1.3938 1.2104 1.2049 1.2171 1.2087 1.0633 1.0497 1.0531 1.0438 1.0591 1.0441 1.0539 7.7361 1.0837 1.0833 1.0557 1.0392 1.0360 1.0378 1.0841 1.1000 1.1000 1.0997 1.0998 1.0990 1.0996 1.0991 0.0097 0.0065 0.0125 0.0477 0.0333 0.0321 0.0454 0.0796 0.0892 0.1431 0.2378 0.2788 0.3467 0.5914 0.4521 0.8360 0.8442 0.7903 0.6866 0.9376 0.7640 1.1363 1.2865 1.0684 1.7209 1.8051 1.6276 1.7096 1.1994 1.1583 1.1938 1.4823 1.4877 1.4838 1.3679 1.3772 1.3988 1.4029 1.3462 1.3358 1.3485 1.3444 1.3708 1.3618 1.3762 12.2369 5.1441 5.5895 5.4975 5.4209 5.4094 5.4279 5.7380 5.9390 6.1051 6.1068 6.1168 6.1282 6.1366 6.1405 5.1301 0.5826 2.0585 0.8181 0.9078 0.1994 0.8547 1.8268 0.8004 0.5651 4.8561 0.1204 8.2535 1.2030 18.6355 0.7034 1.6610 3.6009 2.7712 8.0692 0.2072 5.5715 0.9040 10.2872 1.8529 13.2229 20.9727 10.2959 0.6085 9.4338 2.2383 0.4045 1.2879 2.3879 25.0109 10.3298 0.6990 17.4035 1.2135 4.3325 4.1892 13.3227 7.6159 19.2579 8.3662 134.3555 102.9353 23.2441 30.1464 23.5982 37.6910 21.1806 17.1989 19.3006 19.2511 46.6793 33.7580 39.8128 64.5126 49.7222 8 6 6 6 6 6 6 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