Gaussian 09 GINC-KIMIK2098 CBGUSER 000140402 EM64L-G09RevD.01 13-Jul-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 160.08319999999998 0 1 AuxInfo=1/0/N:11,12,7,8,5,6,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,7.3,8.3,9.1,10.1/rA:24OOO1O1CCC3C3C3C3CCHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6s7;s1s3;s2s4;s9;s10;s5;s5;s6;s6;s7;s8;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14828.inp" -scrdir="/scratch/" chk=000140402.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 000140402 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 9 10 11 11 11 12 12 12 5 9 6 10 9 10 7 13 14 8 15 16 8 17 18 11 12 19 20 21 22 23 24 1.4206 1.3679 1.4208 1.3679 1.2236 1.2236 1.4938 1.0964 1.0962 1.4937 1.0964 1.0961 1.341 1.0871 1.0872 1.4987 1.4987 1.0928 1.0929 1.0938 1.0928 1.0928 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 1 1 1 7 7 13 2 2 2 8 8 15 5 5 8 6 6 7 1 1 3 2 2 4 9 9 9 19 19 20 10 10 10 22 22 23 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 9 10 7 13 14 13 14 14 8 15 16 15 16 16 8 17 17 7 18 18 3 11 11 4 12 12 19 20 21 20 21 21 22 23 24 23 24 24 115.8421 115.8317 108.7521 109.5581 109.5209 111.3142 108.8757 108.7982 108.7405 109.5484 109.5225 111.3159 108.8806 108.8115 123.7345 116.7737 119.4908 123.7381 116.7694 119.4914 126.019 109.9305 124.0505 126.0268 109.9211 124.0521 109.8067 109.7999 109.3749 110.6479 108.59 108.5891 109.8093 109.8043 109.3808 110.6436 108.5878 108.5826 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 5 5 10 10 10 6 6 1 1 13 13 14 14 2 2 15 15 16 16 5 5 17 17 1 1 1 3 3 3 2 2 2 4 4 4 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 5 5 5 9 9 6 6 6 10 10 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 7 13 14 3 11 8 15 16 4 12 8 17 8 17 8 17 7 18 7 18 7 18 6 18 6 18 19 20 21 19 20 21 22 23 24 22 23 24 -179.9951 -58.1267 61.1333 -0.0131 179.9752 -179.9911 -58.1339 61.1373 -0.009 179.9757 120.1493 -60.2231 -0.6442 178.9834 -120.575 59.0526 120.1445 -60.231 -0.6304 178.9941 -120.5819 59.0426 179.5295 -0.0853 -0.0885 -179.7033 60.9132 -60.9578 179.9803 -119.0982 119.0308 -0.0311 60.8815 -60.9887 179.9511 -119.1334 118.9964 -0.0639 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 109 144 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 24 24 24 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= 4656 NPrTT= 23724 LenC2= 4060 LenP2D= 13582. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.99D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00244 0.00406 0.00748 0.00782 0.00848 0.01416 0.01700 0.01935 0.02114 0.02231 0.03121 0.04258 0.04889 0.05822 0.06407 0.06675 0.07110 0.07253 0.07385 0.07395 0.07569 0.10664 0.11879 0.14044 0.14326 0.14988 0.15998 0.15999 0.16004 0.16061 0.16140 0.16502 0.17348 0.19952 0.21525 0.22000 0.22169 0.23311 0.24997 0.25003 0.25203 0.25382 0.30340 0.32517 0.33041 0.33187 0.33898 0.34084 0.34125 0.34273 0.34383 0.34400 0.34466 0.34486 0.34571 0.35096 0.35140 0.35485 0.36086 0.39750 0.42390 0.45656 0.51472 0.57405 0.72930 0.93822 RFO step: Lambda=-1.21097371D-07. 1 2 0.00102718 0.00000063 0.00000036 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.84484 2.64834 2.84488 2.64841 2.36650 2.36648 2.84492 2.08020 2.08920 2.84490 2.08020 2.08918 2.56587 2.07627 2.07629 2.85935 2.85935 2.08180 2.08845 2.07841 2.08181 2.08848 2.07838 2.02268 2.02281 1.93935 1.81058 1.87919 1.95714 1.93843 1.93388 1.93915 1.81072 1.87921 1.95711 1.93846 1.93393 2.15561 2.02278 2.10459 2.15560 2.02279 2.10459 2.14753 1.92653 2.20895 2.14759 1.92646 2.20897 1.93198 1.91137 1.91475 1.87799 1.92954 1.89751 1.93166 1.91174 1.91474 1.87784 1.92949 1.89768 1.45439 -2.72253 -0.67193 -0.02188 3.10060 1.45604 -2.72094 -0.67020 -0.02210 3.10094 1.99671 -1.16646 -0.02074 3.09928 -2.19506 0.92496 1.99621 -1.16685 -0.02126 3.09886 -2.19565 0.92448 3.09466 -0.02450 -0.02438 3.13964 0.71057 -1.35724 2.84465 -2.45097 1.76440 -0.31689 0.71406 -1.35361 2.84786 -2.44689 1.76863 -0.31309 -0.00001 -0.00012 -0.00003 -0.00014 0.00005 0.00005 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00004 0.00000 0.00000 0.00002 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00006 0.00003 -0.00005 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00004 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 0.00003 0.00001 -0.00004 0.00002 0.00001 -0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -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 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00021 -0.00027 -0.00018 -0.00026 0.00003 0.00004 0.00007 0.00003 0.00005 0.00008 0.00004 0.00003 -0.00005 -0.00002 -0.00003 0.00006 0.00004 -0.00003 0.00004 -0.00001 0.00002 -0.00003 0.00001 0.00009 0.00018 0.00001 -0.00011 0.00011 0.00003 0.00007 -0.00013 0.00004 -0.00011 0.00016 0.00003 0.00004 -0.00015 -0.00014 0.00007 0.00006 -0.00013 0.00007 0.00006 0.00005 0.00009 -0.00014 0.00008 0.00008 -0.00016 0.00001 0.00008 -0.00007 0.00004 -0.00005 -0.00001 0.00011 -0.00005 -0.00007 0.00005 -0.00006 0.00001 -0.00179 -0.00181 -0.00196 0.00011 0.00006 -0.00191 -0.00192 -0.00208 0.00028 0.00001 0.00035 0.00028 0.00046 0.00039 0.00055 0.00048 0.00043 0.00035 0.00053 0.00044 0.00068 0.00060 -0.00023 -0.00014 -0.00016 -0.00007 0.00008 -0.00003 -0.00003 0.00002 -0.00008 -0.00009 0.00017 0.00007 0.00013 -0.00011 -0.00021 -0.00015 0.00012 -0.00016 0.00003 -0.00022 0.00006 0.00005 -0.00006 0.00000 -0.00003 -0.00005 -0.00001 0.00000 0.00011 0.00000 0.00000 0.00002 0.00004 0.00004 0.00002 -0.00001 0.00002 0.00004 -0.00003 0.00017 -0.00009 -0.00009 0.00021 -0.00007 0.00004 -0.00005 -0.00003 -0.00006 0.00011 -0.00014 0.00010 0.00000 -0.00002 0.00000 0.00012 -0.00012 0.00000 0.00012 -0.00012 0.00006 0.00006 -0.00011 -0.00003 0.00007 -0.00004 -0.00003 0.00004 -0.00001 -0.00016 0.00007 0.00009 0.00005 -0.00003 -0.00002 -0.00015 0.00005 0.00011 0.00016 0.00029 0.00033 -0.00011 0.00014 -0.00003 0.00012 0.00009 0.00006 0.00016 -0.00002 0.00009 -0.00025 -0.00014 -0.00020 -0.00009 0.00018 0.00026 0.00001 0.00010 -0.00004 0.00005 0.00010 0.00001 -0.00002 -0.00011 0.00064 0.00083 0.00070 0.00090 0.00109 0.00096 0.00072 0.00089 0.00079 0.00082 0.00099 0.00089 -0.00009 -0.00043 -0.00015 -0.00048 0.00009 0.00009 0.00001 0.00003 0.00002 0.00004 0.00003 0.00003 0.00006 -0.00003 -0.00002 0.00007 0.00007 0.00000 0.00007 -0.00003 0.00004 0.00001 -0.00002 0.00025 0.00010 -0.00007 0.00010 0.00004 0.00007 0.00002 -0.00016 -0.00002 0.00000 0.00002 0.00013 0.00004 -0.00017 -0.00013 0.00019 -0.00006 -0.00013 0.00019 -0.00006 0.00011 0.00015 -0.00025 0.00005 0.00015 -0.00020 -0.00002 0.00013 -0.00008 -0.00012 0.00002 0.00008 0.00016 -0.00008 -0.00009 -0.00010 -0.00001 0.00012 -0.00163 -0.00152 -0.00164 0.00001 0.00020 -0.00194 -0.00179 -0.00198 0.00034 0.00016 0.00032 0.00037 0.00020 0.00025 0.00034 0.00039 0.00061 0.00061 0.00054 0.00054 0.00064 0.00064 -0.00013 -0.00013 -0.00018 -0.00018 0.00072 0.00080 0.00067 0.00093 0.00101 0.00088 0.00089 0.00096 0.00092 0.00071 0.00078 0.00074 2.84475 2.64791 2.84473 2.64793 2.36659 2.36657 2.84493 2.08023 2.08922 2.84493 2.08023 2.08921 2.56594 2.07625 2.07626 2.85942 2.85942 2.08180 2.08852 2.07838 2.08185 2.08849 2.07836 2.02293 2.02291 1.93928 1.81068 1.87923 1.95721 1.93845 1.93372 1.93913 1.81073 1.87922 1.95724 1.93849 1.93376 2.15548 2.02297 2.10453 2.15547 2.02298 2.10453 2.14764 1.92668 2.20869 2.14764 1.92661 2.20876 1.93196 1.91149 1.91467 1.87787 1.92955 1.89760 1.93182 1.91165 1.91465 1.87774 1.92948 1.89781 1.45276 -2.72405 -0.67357 -0.02187 3.10080 1.45410 -2.72273 -0.67218 -0.02176 3.10110 1.99703 -1.16609 -0.02054 3.09952 -2.19471 0.92535 1.99683 -1.16623 -0.02072 3.09940 -2.19501 0.92512 3.09453 -0.02463 -0.02456 3.13946 0.71129 -1.35644 2.84532 -2.45004 1.76541 -0.31601 0.71494 -1.35264 2.84878 -2.44619 1.76941 -0.31235 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000144 0.000026 0.004284 0.001027 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.722453e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 9 10 11 11 11 12 12 12 5 9 6 10 9 10 7 13 14 8 15 16 8 17 18 11 12 19 20 21 22 23 24 1.5054 1.4014 1.5054 1.4015 1.2523 1.2523 1.5055 1.1008 1.1056 1.5055 1.1008 1.1055 1.3578 1.0987 1.0987 1.5131 1.5131 1.1016 1.1052 1.0998 1.1016 1.1052 1.0998 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 1 1 1 7 7 13 2 2 2 8 8 15 5 5 8 6 6 7 1 1 3 2 2 4 9 9 9 19 19 20 10 10 10 22 22 23 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 9 10 7 13 14 13 14 14 8 15 16 15 16 16 8 17 17 7 18 18 3 11 11 4 12 12 19 20 21 20 21 21 22 23 24 23 24 24 115.8909 115.8985 111.1166 103.7386 107.6698 112.1359 111.0639 110.8031 111.1049 103.7467 107.6706 112.1343 111.0655 110.8062 123.5074 115.8969 120.5841 123.5069 115.8974 120.5843 123.0447 110.3819 126.5632 123.048 110.3779 126.5644 110.6941 109.5132 109.707 107.6011 110.5543 108.7194 110.6761 109.5344 109.7066 107.5921 110.5515 108.7291 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 5 5 10 10 10 6 6 1 1 13 13 14 14 2 2 15 15 16 16 5 5 17 17 1 1 1 3 3 3 2 2 2 4 4 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 5 5 5 9 9 6 6 6 10 10 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 7 13 14 3 11 8 15 16 4 12 8 17 8 17 8 17 7 18 7 18 7 18 6 18 6 18 19 20 21 19 20 21 22 23 24 22 23 83.3302 -155.9895 -38.4988 -1.2534 177.6516 83.4247 -155.8981 -38.3996 -1.2664 177.6708 114.4029 -66.8334 -1.1883 177.5754 -125.7675 52.9962 114.3746 -66.8553 -1.2182 177.5518 -125.8015 52.9685 177.311 -1.4038 -1.3972 179.8881 40.7128 -77.7643 162.9866 -140.43 101.0929 -18.1563 40.9124 -77.5559 163.1705 -140.1967 101.335 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08319999999998 AuxInfo=1/0/N:11,12,7,8,5,6,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,7.3,8.3,9.1,10.1/rA:24OOO1O1CCC3C3C3C3CCHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6s7;s1s3;s2s4;s9;s10;s5;s5;s6;s6;s7;s8;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.264169 0.000000 2.310195 7.187525 0.000000 7.187610 2.310259 9.201845 0.000000 1.420617 4.704276 2.722091 6.562981 0.000000 4.704397 1.420816 6.563010 2.722107 3.895308 0.000000 2.369369 3.438610 4.190375 5.121070 1.493776 2.500926 0.000000 3.438646 2.369329 5.121083 4.190321 2.500914 1.493742 1.341009 0.000000 1.367948 6.529643 1.223582 8.523939 2.362965 6.001800 3.637983 4.653617 0.000000 6.529646 1.367938 8.523849 1.223576 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-0.02121 -0.00964 -0.01153 0.00182 -0.00294 -0.00089 0.00489 0.06800 0.14190 0.11757 -0.05150 -0.00514 -0.00817 0.04000 0.02117 0.01239 0.00138 0.01796 0.00038 0.01037 -0.06811 -0.00023 -0.00085 -0.32887 -0.47437 0.30941 0.12070 -0.17610 0.09646 0.03505 0.16463 -0.35628 0.79176 -0.85474 -1.15519 -0.18053 1.31261 -0.12502 0.32195 0.11065 0.07212 -0.07031 -0.01565 -0.03283 -0.50763 0.23796 -0.62311 0.35529 -0.37011 -0.16686 0.19184 -0.30256 -0.36739 0.15594 0.05306 0.06057 -0.23925 0.10174 -0.33813 -0.33629 -0.18186 -0.12479 -0.11453 0.03129 -0.27889 0.00271 -0.07066 -0.25187 -0.51381 -0.36917 -0.14586 -0.10512 -0.34004 0.32225 -0.03611 -0.11498 0.08365 -0.34008 -0.07855 -0.40312 0.65869 -0.27064 0.39841 -1.09020 -0.76986 0.15798 -0.14463 -0.50527 -0.59672 -0.23129 -0.08382 -0.19139 0.02350 -1.51028 1.53409 -0.16982 0.00970 -0.26831 0.38658 -0.15692 0.17417 -0.16180 0.17953 -0.19263 0.04146 -0.00080 0.05211 -0.05348 -0.00474 -0.00032 0.01894 0.09515 -0.09569 0.00075 -0.00656 -0.00637 0.02581 -0.02618 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|23 H 1S|2S|24 H 1S|2S 1.13233 0.85932 0.95174 0.86406 1.06267 1.15065 1.24358 0.19919 0.31506 0.43390 1.13233 0.85932 0.95177 0.86413 1.06266 1.15055 1.24356 0.19923 0.31509 0.43393 1.13249 0.85920 0.97600 0.84233 1.21044 1.15388 1.03185 0.37928 0.32386 0.31902 1.13249 0.85920 0.97600 0.84233 1.21041 1.15392 1.03185 0.37925 0.32387 0.31904 1.17428 0.81420 0.74871 0.61924 0.88830 0.80495 0.95346 0.08004 0.08610 0.17762 1.17428 0.81420 0.74872 0.61931 0.88830 0.80487 0.95345 0.08005 0.08611 0.17762 1.17442 0.81406 0.76120 0.45600 0.90829 0.75464 0.93917 0.01225 0.24104 0.12174 1.17442 0.81406 0.76119 0.45601 0.90830 0.75464 0.93914 0.01221 0.24103 0.12170 1.17459 0.81406 0.81316 0.18801 0.80009 0.88463 0.78251 0.07562 0.06659 0.12430 1.17459 0.81406 0.81317 0.18798 0.80011 0.88466 0.78249 0.07559 0.06660 0.12431 1.17413 0.81430 0.72890 0.70103 0.94182 0.88767 0.93501 0.20580 0.16332 0.20474 1.17413 0.81430 0.72891 0.70098 0.94187 0.88771 0.93502 0.20582 0.16331 0.20475 0.51605 0.24928 0.51479 0.25307 0.51605 0.24928 0.51479 0.25305 0.51917 0.23528 0.51913 0.23537 0.50779 0.24625 0.50767 0.24435 0.50820 0.24726 0.50779 0.24626 0.50771 0.24426 0.50823 0.24720 -0.0006 1.4099 -0.0004 1.4099 -87.6150 -66.6362 -69.6633 -0.0007 13.3496 0.0001 -12.9769 8.0020 4.9749 -0.0007 13.3496 0.0001 -0.0335 -0.3352 -0.0004 0.0050 75.8437 -0.0059 0.0006 -3.0723 0.0007 -7.4571 -5446.0799 -488.0274 -176.6932 0.0015 328.6794 0.0123 -0.0020 -7.9159 0.0028 -832.2027 -877.6011 -114.6559 0.0027 -2.5497 0.0014 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08319999999998 AuxInfo=1/0/N:11,12,7,8,5,6,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,7.3,8.3,9.1,10.1/rA:24OOO1O1CCC3C3C3C3CCHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6s7;s1s3;s2s4;s9;s10;s5;s5;s6;s6;s7;s8;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.390618 0.000000 2.333727 6.422666 0.000000 6.425415 2.333787 7.838610 0.000000 1.505425 4.819301 2.758657 5.584506 0.000000 4.819639 1.505447 5.582215 2.758938 3.926776 0.000000 2.483089 3.520011 3.263044 4.615623 1.505468 2.523267 0.000000 3.520381 2.482924 4.613922 3.264744 2.523284 1.505456 1.357802 0.000000 1.401442 6.178059 1.252296 7.514581 2.464313 5.553340 3.197620 4.443354 0.000000 6.179540 1.401478 7.513220 1.252285 5.554368 2.464465 4.444068 3.198478 7.155876 0.000000 2.393862 7.078352 2.472911 8.490592 3.790887 6.700593 4.512726 5.639698 1.513103 8.016918 0.000000 7.078857 2.393832 8.488291 2.472913 6.700770 3.790957 5.639688 4.513008 8.015904 1.513101 8.665519 0.000000 2.065231 4.967314 3.764253 5.285004 1.100794 4.175837 2.174183 2.672283 3.294641 5.434125 4.427894 6.583937 0.000000 2.121063 5.653480 2.450056 6.395534 1.105555 4.571330 2.164502 3.278214 2.576306 6.440571 4.013461 7.663060 1.816161 0.000000 4.967635 2.065360 5.282320 3.764151 4.175794 1.100795 2.672236 2.174153 5.432914 3.294576 6.583627 4.427852 4.676696 4.680517 0.000000 5.653876 2.121086 6.393595 2.449392 4.571478 1.105547 3.278382 2.164505 6.439767 2.575950 7.662979 4.013412 4.680702 5.101028 1.816190 0.000000 2.871612 3.773228 2.861534 5.262214 2.217760 2.765391 1.098715 2.137500 3.102407 4.926923 4.419278 6.046500 3.129057 2.547743 2.451459 3.588623 0.000000 3.773665 2.871584 5.261031 2.864021 2.765418 2.217760 2.137508 1.098723 4.926551 3.103710 6.046796 4.419945 2.451511 3.588379 3.129040 2.547609 3.115860 0.000000 2.539663 6.663967 3.268933 8.086844 4.013004 6.515169 4.575176 5.515718 2.163603 7.528539 1.101640 8.020200 4.523543 4.502999 6.474064 7.525142 4.577927 5.858134 0.000000 2.801677 7.892453 3.067207 9.105322 4.173512 7.473424 5.168158 6.282485 2.151277 8.732653 1.105162 9.407833 4.631632 4.289054 7.449130 8.380587 5.216061 6.549447 1.780815 0.000000 3.320552 7.627013 2.649796 9.229005 4.593216 7.243702 5.143432 6.324121 2.149768 8.674826 1.099847 9.286397 5.356312 4.689694 6.970777 8.231059 4.828710 6.859677 1.809439 1.791993 0.000000 6.662389 2.540515 8.083744 3.267916 6.513360 4.013494 5.514644 4.574281 7.526124 2.163381 8.018699 1.101646 6.471582 7.523548 4.525003 4.503340 5.857679 4.576311 7.291958 8.784539 8.601769 0.000000 7.890669 2.800196 9.099953 3.068910 7.472113 4.172720 6.280828 5.167553 8.728643 2.151557 9.404389 1.105178 7.448608 8.379264 4.629807 4.289517 6.546880 5.216678 8.782937 10.212139 9.941868 1.780731 0.000000 7.630616 3.320907 9.229446 2.649333 7.246350 4.593569 6.325990 5.145150 8.676932 2.149750 9.289933 1.099832 6.973708 8.233353 5.356424 4.689018 6.861019 4.831065 8.606462 9.949427 9.986744 1.809402 1.792103 0.000000 2.0485384 0.2898171 0.2773007 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= 139 139 139 139 139 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 4656 NPrTT= 23724 LenC2= 4135 LenP2D= 13807. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.97D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 139 139 139 139 139 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -611.857443601154 -611.778620783502 0.078822817652 -612.048776616733 -0.270155833231 -612.029506000318 0.019270616415 -612.126106806437 -0.096600806119 -612.167018407003 -0.040911600565 -612.167343148589 -0.000324741587 -612.167357338747 -0.000014190158 -612.167359149732 -0.000001810985 -612.167348434711 0.000010715022 -612.167348143950 0.000000290761 -612.167348535821 -0.000000391871 -612.167348541918 -0.000000006097 -612.167348544996 -0.000000003079 -612.167348545059 -0.000000000063 -612.167348545071 -0.000000000012 -612.167348545070 0.000000000002 -612.167348545 17 6.102508027996e+02 -2.744690036373e+03 8.664866866249e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56109082. IVT= 82822 IEndB= 82822 NGot= 2818572288 MDV= 2763987447 LenX= 2763987447 LenY= 2763966270 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.39349589e-04 5.54705187e-01 -1.38105587e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.002130723 0.021725112 -0.015500996 -0.002176992 0.021594965 0.015452810 -0.012707308 -0.033624814 0.025329914 0.012704884 -0.033635137 -0.025326802 0.020888996 -0.028017452 0.008984428 -0.020857755 -0.027900401 -0.008960458 -0.004963577 0.002331128 -0.003579571 0.004942755 0.002311477 0.003655407 -0.009441983 0.033005864 -0.017757273 0.009441987 0.033038199 0.017765837 -0.006826227 0.002901843 0.000983592 0.006845127 0.002869096 -0.000922338 -0.000276201 -0.002891357 0.006018996 -0.007234733 -0.006656398 0.000574711 0.000281933 -0.002907764 -0.006012705 0.007241785 -0.006650524 -0.000577563 -0.000619744 0.001322668 -0.008319855 0.000622701 0.001324948 0.008251851 0.003084378 0.003778282 -0.006649222 0.004611460 0.006354350 -0.002408817 -0.003956105 -0.000227257 0.001552271 -0.003089457 0.003774635 0.006641825 -0.004660784 0.006410159 0.002373412 0.004014137 -0.000231623 -0.001569454 0.033635137 0.012808390 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -612.183403802375 -612.183641694793 -0.000237892418 -612.183636568199 0.000005126593 -612.183643722591 -0.000007154392 -612.183731217767 -0.000087495176 -612.183731145355 0.000000072412 -612.183731516316 -0.000000370961 -612.183731521833 -0.000000005518 -612.183731567174 -0.000000045341 -612.183731568193 -0.000000001019 -612.183731568220 -0.000000000027 -612.183731568218 0.000000000002 -612.183731568 12 6.093726228904e+02 -2.753513636537e+03 8.716839574965e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56109082. IVT= 82822 IEndB= 82822 NGot= 2818572288 MDV= 2763987447 LenX= 2763987447 LenY= 2763966270 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.808154 -18.808133 -18.763841 -18.763837 -10.033689 -10.033685 -9.963578 -9.963564 -9.922068 -9.921565 -9.911046 -9.911039 -1.008195 -1.008105 -0.931318 -0.931117 -0.747692 -0.708664 -0.689328 -0.659109 -0.607095 -0.539493 -0.504123 -0.499302 -0.452824 -0.449077 -0.434339 -0.433053 -0.416686 -0.412949 -0.402122 -0.394359 -0.374226 -0.367805 -0.358750 -0.357171 -0.336365 -0.335920 -0.325878 -0.315471 -0.308865 -0.265670 -0.259307 -0.242995 -0.231389 -0.229547 -0.058137 -0.048170 -0.047545 0.058081 0.060069 0.083497 0.100121 0.100635 0.118185 0.119755 0.127194 0.131758 0.133386 0.145587 0.156494 0.164491 0.170823 0.172396 0.178074 0.179082 0.188412 0.197874 0.228129 0.244263 0.244763 0.253154 0.257623 0.262985 0.265947 0.267867 0.271683 0.303213 0.303347 0.315239 0.328993 0.354898 0.367019 0.371095 0.378951 0.382091 0.402016 0.406076 0.451167 0.466751 0.478698 0.487107 0.506575 0.543245 0.577995 0.590609 0.596236 0.632771 0.641302 0.682975 0.696183 0.703656 0.723782 0.790460 0.797657 0.807603 0.832006 0.836663 0.846943 0.862146 0.881391 0.891575 0.932243 0.967196 1.032533 1.046855 1.065394 1.067829 1.081791 1.082888 1.098499 1.102886 1.170252 1.196113 1.242807 1.284256 1.288319 1.352082 1.624543 1.624611 1.693804 1.708167 22.339948 22.359361 22.370136 22.526407 22.576142 22.603172 22.603799 22.713603 41.492319 41.494587 41.517957 41.519318 29.116098 29.116100 29.117252 29.117252 15.958415 15.958439 15.958540 15.958627 15.955407 15.956315 15.954964 15.954974 2.483939 2.485603 2.815102 2.819743 1.578225 1.563322 1.539149 1.580040 1.703743 1.662772 1.808499 1.433239 1.287848 1.282423 1.590105 1.504164 1.539646 1.705715 1.318322 1.676978 1.324027 1.468339 1.369373 1.370493 1.428709 1.563072 1.617178 1.959264 2.154292 2.392337 2.099701 1.652620 2.428011 2.357933 1.721360 2.270011 2.212434 2.103337 1.813529 1.298202 1.228379 1.495936 1.223433 1.462253 1.115573 1.261718 1.187146 1.280111 1.394995 1.148425 1.185662 1.359417 1.426349 1.464140 2.161120 1.892191 1.189463 1.221959 1.305724 1.292730 1.248483 1.598923 1.320687 1.767253 1.471155 1.430487 1.885234 1.193712 2.161340 1.422966 2.544232 1.747711 1.925246 1.798059 1.993971 2.128623 2.159348 2.291488 1.874629 2.980617 3.099199 2.329877 1.749292 2.494344 2.382661 2.688413 2.454196 2.569083 2.644641 2.577754 2.550116 2.718848 2.697349 2.781169 2.764525 2.851720 2.689827 2.928673 2.927302 2.928358 2.851223 3.003116 2.680515 2.695479 2.618863 2.610224 2.599983 2.636942 2.744688 2.756476 2.940922 2.826932 2.708593 2.786807 2.831359 2.845752 5.198979 5.185764 5.074487 5.006873 57.405688 57.405818 57.404742 57.403060 57.382775 57.386861 57.387075 57.395265 105.847658 105.847554 105.846729 105.846906 6.093726228904D+02 PT2591.700S 2017-07-13T15:47:04.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O C C C C C C C C H H H H H H H H H H H H -0.212513 -0.212559 -0.228360 -0.228361 -0.346890 -0.346903 -0.182808 -0.182696 0.276435 0.276447 -0.756725 -0.756809 0.234666 0.232140 0.234673 0.232165 0.245554 0.245504 0.245962 0.247985 0.244547 0.245956 0.248028 0.244565 0.00000 -10.03368 -9.96358 -9.96356 -9.92207 -9.92157 -9.91105 -9.91104 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22.33995 22.35936 22.37014 22.52641 22.57614 22.60317 22.60380 22.71360 41.49232 41.49459 41.51796 41.51932 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80815 -18.80813 -18.76384 -18.76384 -10.03369 -10.03368 -9.96358 -9.96356 -9.92207 -9.92157 -9.91105 -9.91104 -1.00820 -1.00810 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|23 H 1S|2S|24 H 1S|2S 1.13246 0.85923 0.95674 0.89415 1.11042 1.12433 1.16478 0.30886 0.34225 0.35563 1.13246 0.85923 0.95672 0.89418 1.11032 1.12410 1.16512 0.30871 0.34203 0.35600 1.13254 0.85916 0.97587 0.85838 1.16727 1.12335 1.08528 0.42063 0.30424 0.32744 1.13254 0.85916 0.97588 0.85836 1.16732 1.12367 1.08489 0.42058 0.30449 0.32724 1.17442 0.81414 0.74887 0.66232 0.87372 0.76434 0.95338 0.11171 0.10688 0.17068 1.17442 0.81414 0.74887 0.66233 0.87390 0.76406 0.95348 0.11172 0.10674 0.17077 1.17447 0.81412 0.76288 0.46317 0.91145 0.74586 0.92504 -0.00922 0.23926 0.11921 1.17447 0.81412 0.76287 0.46320 0.91146 0.74588 0.92500 -0.00919 0.23932 0.11916 1.17470 0.81407 0.81541 0.21915 0.76874 0.88367 0.76779 0.09744 0.05945 0.09826 1.17470 0.81407 0.81541 0.21914 0.76866 0.88372 0.76781 0.09744 0.05948 0.09831 1.17417 0.81434 0.72765 0.71345 0.92100 0.87518 0.94965 0.19769 0.15377 0.22002 1.17417 0.81434 0.72765 0.71345 0.92113 0.87507 0.94962 0.19774 0.15370 0.22002 0.51408 0.25945 0.50668 0.25257 0.51407 0.25945 0.50668 0.25255 0.51241 0.22516 0.51242 0.22525 0.50405 0.24531 0.50217 0.24831 0.50491 0.24950 0.50404 0.24532 0.50217 0.24832 0.50492 0.24949 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O C C C C C C C C H H H H H H H H H H H H -0.248857 -0.248873 -0.254159 -0.254132 -0.380469 -0.380424 -0.146234 -0.146294 0.301311 0.301254 -0.746916 -0.746904 0.226474 0.240749 0.226471 0.240769 0.262422 0.262323 0.250643 0.249515 0.245590 0.250636 0.249518 0.245586 0.00000 -1.49869537e-03 6.97602980e-01 -1.13415028e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0038 1.7731 -0.0003 1.7731 -70.1455 -66.8174 -74.3543 0.0003 -10.4897 -0.0102 0.2935 3.6217 -3.9152 0.0003 -10.4897 -0.0102 -0.2680 3.8149 -0.0126 0.0473 67.7403 -0.1006 -0.0229 -0.7675 -0.0003 24.4253 -3958.5922 -517.9497 -299.1372 -0.3129 -340.4422 -0.4087 0.1054 -180.6919 0.0551 -712.3955 -820.9450 -137.7897 -0.1383 -54.3737 -0.1832 0 -612.1837316 6.445E-9 4.736E-5 0.2182419,2.6926288,-2.9108707,0.0002537,-7.7988097,-0.007579 C01 [X(C8H12O4)] -0.0014987 0.697603 -0.0001134 @ -0.000077945 -0.000019257 -0.000127101 0.000096180 -0.000032902 0.000111024 -0.000017005 -0.000013914 -0.000055335 0.000020783 -0.000028107 0.000042667 0.000023792 0.000002132 0.000034895 -0.000017370 0.000014781 -0.000016053 -0.000089914 0.000012210 -0.000011909 0.000085302 0.000013738 0.000017443 0.000115779 0.000018778 0.000161094 -0.000139592 0.000026481 -0.000148871 -0.000013444 0.000003292 -0.000049843 0.000024606 0.000003489 0.000032698 0.000002590 -0.000013267 0.000011560 -0.000002040 -0.000002804 0.000008515 0.000003844 -0.000005138 -0.000011790 0.000004940 -0.000005443 -0.000012004 0.000025431 0.000005060 -0.000005680 -0.000025727 0.000007169 0.000005697 -0.000001916 -0.000001485 0.000005912 -0.000007210 0.000015374 0.000028928 0.000004663 -0.000009487 0.000007647 0.000002820 0.000016286 -0.000005931 -0.000011873 0.000001643 -0.000018909 -0.000006694 -0.000008631 -0.000004654 160.08319999999998 AuxInfo=1/0/N:11,12,7,8,5,6,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,7.3,8.3,9.1,10.1/rA:24OOO1O1CCC3C3C3C3CCHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6s7;s1s3;s2s4;s9;s10;s5;s5;s6;s6;s7;s8;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000140402 EM64L-G09RevD.01 13-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H12O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.08319999999998 0 1 AuxInfo=1/0/N:11,12,7,8,5,6,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,7.3,8.3,9.1,10.1/rA:24OOO1O1CCC3C3C3C3CCHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6s7;s1s3;s2s4;s9;s10;s5;s5;s6;s6;s7;s8;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23520.inp" -scrdir="/scratch/" chk=000140402-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 000140402 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000148 0.000046 0.106752 0.027791 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.409129e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 660.2733477425 144 336 144 46 46 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08319999999998 AuxInfo=1/0/N:11,12,7,8,5,6,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,7.3,8.3,9.1,10.1/rA:24OOO1O1CCC3C3C3C3CCHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6s7;s1s3;s2s4;s9;s10;s5;s5;s6;s6;s7;s8;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.390618 0.000000 2.333727 6.422665 0.000000 6.425415 2.333788 7.838610 0.000000 1.505424 4.819301 2.758656 5.584506 0.000000 4.819639 1.505446 5.582214 2.758938 3.926777 0.000000 2.483089 3.520010 3.263044 4.615623 1.505469 2.523266 0.000000 3.520381 2.482923 4.613922 3.264744 2.523285 1.505455 1.357802 0.000000 1.401443 6.178059 1.252296 7.514581 2.464313 5.553340 3.197620 4.443354 0.000000 6.179540 1.401478 7.513220 1.252285 5.554369 2.464464 4.444068 3.198478 7.155877 0.000000 2.393862 7.078352 2.472911 8.490593 3.790887 6.700593 4.512727 5.639699 1.513103 8.016919 0.000000 7.078856 2.393832 8.488290 2.472913 6.700770 3.790957 5.639688 4.513007 8.015905 1.513101 8.665519 0.000000 2.065231 4.967314 3.764253 5.285004 1.100794 4.175837 2.174183 2.672284 3.294642 5.434126 4.427894 6.583937 0.000000 2.121063 5.653480 2.450056 6.395534 1.105555 4.571330 2.164503 3.278215 2.576307 6.440571 4.013461 7.663059 1.816161 0.000000 4.967635 2.065359 5.282320 3.764150 4.175794 1.100795 2.672236 2.174153 5.432915 3.294575 6.583628 4.427851 4.676696 4.680517 0.000000 5.653876 2.121085 6.393594 2.449392 4.571479 1.105546 3.278381 2.164505 6.439767 2.575950 7.662980 4.013411 4.680703 5.101028 1.816189 0.000000 2.871612 3.773227 2.861534 5.262213 2.217760 2.765391 1.098716 2.137500 3.102407 4.926923 4.419278 6.046500 3.129058 2.547743 2.451459 3.588622 0.000000 3.773666 2.871584 5.261030 2.864021 2.765419 2.217760 2.137508 1.098723 4.926552 3.103710 6.046796 4.419944 2.451511 3.588379 3.129039 2.547609 3.115860 0.000000 2.539663 6.663967 3.268933 8.086844 4.013004 6.515169 4.575176 5.515718 2.163604 7.528539 1.101640 8.020200 4.523544 4.502999 6.474064 7.525142 4.577927 5.858135 0.000000 2.801677 7.892452 3.067208 9.105322 4.173512 7.473424 5.168158 6.282485 2.151277 8.732653 1.105163 9.407833 4.631632 4.289054 7.449131 8.380587 5.216062 6.549448 1.780816 0.000000 3.320552 7.627012 2.649796 9.229005 4.593216 7.243702 5.143432 6.324121 2.149767 8.674826 1.099846 9.286396 5.356312 4.689694 6.970777 8.231059 4.828710 6.859677 1.809439 1.791994 0.000000 6.662389 2.540516 8.083745 3.267916 6.513361 4.013494 5.514644 4.574281 7.526125 2.163382 8.018700 1.101646 6.471583 7.523549 4.525003 4.503341 5.857680 4.576312 7.291959 8.784540 8.601769 0.000000 7.890669 2.800197 9.099953 3.068910 7.472114 4.172720 6.280828 5.167553 8.728643 2.151557 9.404389 1.105178 7.448609 8.379264 4.629807 4.289517 6.546880 5.216678 8.782937 10.212139 9.941868 1.780730 0.000000 7.630616 3.320908 9.229446 2.649333 7.246350 4.593569 6.325989 5.145149 8.676933 2.149750 9.289933 1.099832 6.973709 8.233353 5.356424 4.689018 6.861019 4.831065 8.606462 9.949427 9.986743 1.809402 1.792103 0.000000 C8H12O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08319999999998 AuxInfo=1/0/N:11,12,7,8,5,6,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,7.3,8.3,9.1,10.1/rA:24OOO1O1CCC3C3C3C3CCHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6s7;s1s3;s2s4;s9;s10;s5;s5;s6;s6;s7;s8;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.0485388 0.2898171 0.2773007 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= 4656 NPrTT= 23724 LenC2= 4135 LenP2D= 13807. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.97D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 138 139 139 139 139 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -611.881788728884 -611.745621534826 0.136167194058 -612.044677883228 -0.299056348401 -612.031317187117 0.013360696111 -612.148036722798 -0.116719535681 -612.183027429750 -0.034990706953 -612.183606484534 -0.000579054783 -612.183631844246 -0.000025359713 -612.183762788605 -0.000130944359 -612.183759868594 0.000002920011 -612.183763214843 -0.000003346249 -612.183763285275 -0.000000070432 -612.183763296797 -0.000000011523 -612.183763299168 -0.000000002371 -612.183763299247 -0.000000000079 -612.183763299239 0.000000000007 -612.183763299239 0.000000000000 -612.183763299 17 6.093725138548e+02 -2.753513572739e+03 8.716839478422e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109034. IVT= 82774 IEndB= 82774 NGot= 402653184 MDV= 348068391 LenX= 348068391 LenY= 348047214 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= 10440 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56033436. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 6.01D-15 1.33D-09 XBig12= 1.83D+02 8.86D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.01D-15 1.33D-09 XBig12= 7.34D+01 2.39D+00. 72 vectors produced by pass 2 Test12= 6.01D-15 1.33D-09 XBig12= 2.01D-01 4.84D-02. 72 vectors produced by pass 3 Test12= 6.01D-15 1.33D-09 XBig12= 6.63D-05 8.66D-04. 42 vectors produced by pass 4 Test12= 6.01D-15 1.33D-09 XBig12= 2.99D-09 5.96D-06. 3 vectors produced by pass 5 Test12= 6.01D-15 1.33D-09 XBig12= 2.03D-13 5.13D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 333 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 141.449 0.012 86.494 9.801 0.005 83.400 206.661 0.050 142.323 35.072 0.010 159.569 (Enter /mnt/data/applications/G09/g09/l716.exe) PT633.200S 2017-07-13T15:49:49.000+02:00 -18.80815 -18.80813 -18.76385 -18.76385 -10.03369 -10.03369 -9.96358 -9.96357 -9.92206 -9.92156 -9.91105 -9.91104 -1.00820 -1.00811 -0.93132 -0.93112 -0.74769 -0.70866 -0.68933 -0.65911 -0.60709 -0.53949 -0.50412 -0.49930 -0.45283 -0.44908 -0.43434 -0.43305 -0.41669 -0.41295 -0.40212 -0.39436 -0.37423 -0.36781 -0.35875 -0.35717 -0.33636 -0.33592 -0.32588 -0.31547 -0.30887 -0.26567 -0.25930 -0.24299 -0.23140 -0.22955 -0.05814 -0.04817 -0.04754 0.05808 0.06007 0.08350 0.10012 0.10064 0.11818 0.11975 0.12719 0.13176 0.13339 0.14558 0.15649 0.16449 0.17082 0.17240 0.17808 0.17908 0.18841 0.19788 0.22811 0.24427 0.24477 0.25315 0.25762 0.26299 0.26594 0.26786 0.27166 0.30325 0.30335 0.31525 0.32900 0.35490 0.36700 0.37108 0.37895 0.38208 0.40200 0.40608 0.45117 0.46675 0.47869 0.48710 0.50655 0.54320 0.57799 0.59061 0.59624 0.63276 0.64129 0.68297 0.69620 0.70365 0.72378 0.79046 0.79768 0.80761 0.83201 0.83667 0.84695 0.86215 0.88139 0.89159 0.93225 0.96721 1.03254 1.04686 1.06539 1.06783 1.08179 1.08289 1.09850 1.10289 1.17026 1.19612 1.24282 1.28426 1.28832 1.35209 1.62454 1.62461 1.69380 1.70816 22.33995 22.35936 22.37014 22.52641 22.57614 22.60317 22.60380 22.71361 41.49233 41.49459 41.51795 41.51931 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O C C C C C C C C H H H H H H H H H H H H -0.248801 -0.248817 -0.254121 -0.254093 -0.380634 -0.380591 -0.146177 -0.146234 0.301253 0.301194 -0.746918 -0.746906 0.226506 0.240791 0.226503 0.240812 0.262414 0.262315 0.250647 0.249518 0.245593 0.250640 0.249520 0.245588 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O C C C C C C C C -0.248801 -0.248817 -0.254121 -0.254093 0.086663 0.086724 0.116237 0.116081 0.301253 0.301194 -0.001162 -0.001158 0.00000 1.33496638e-03 6.97748435e-01 -7.48868028e-04 1.41449380e+02 1.24289689e-02 8.64939120e+01 9.80062522e+00 5.23466865e-03 8.34001713e+01 -38.1969 -36.5046 -0.0010 -0.0009 -0.0008 4.3531 5.9291 13.0147 20.7489 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -38.1792 -36.4724 20.7427 40.2639 49.9597 64.9385 80.4485 143.4164 167.1771 202.3193 269.1687 290.5286 300.5935 351.4242 460.6491 461.1337 508.3036 571.9367 577.1448 613.3970 631.2123 757.9991 774.8664 846.2213 907.8784 930.1618 941.2842 981.9012 995.6231 998.6708 1005.9867 1043.1116 1043.4679 1094.8543 1142.8975 1196.6443 1204.6688 1223.4178 1245.8806 1293.9618 1296.0515 1346.9595 1362.0938 1383.2052 1383.3036 1445.4398 1445.7733 1452.3282 1452.3700 1454.9538 1455.1177 1648.4868 1649.3614 1687.7224 3007.4746 3007.5225 3019.1976 3019.6926 3099.8218 3099.9170 3105.5784 3106.1603 3119.5053 3127.6665 3142.0758 3142.1380 1.0279 1.0243 5.2760 10.2247 5.9666 4.2271 3.6481 2.2081 5.8312 5.6335 3.1396 2.5212 3.7085 3.1597 3.6967 2.9024 2.5634 3.1880 3.1014 3.8603 5.1940 4.5377 4.5023 1.9201 2.8257 4.9670 3.5509 1.6841 1.8575 1.8876 1.1521 1.6566 1.6550 4.1229 2.7448 3.3338 3.4324 1.1818 1.1105 1.2781 1.1873 1.2375 1.3106 1.2462 1.2417 1.1104 1.1097 1.0578 1.0584 1.0522 1.0521 9.0320 8.9578 6.3022 1.0378 1.0378 1.0604 1.0609 1.0951 1.0951 1.0991 1.0993 1.1020 1.0914 1.1020 1.1020 0.0009 0.0008 0.0013 0.0098 0.0088 0.0105 0.0139 0.0268 0.0960 0.1359 0.1340 0.1254 0.1974 0.2299 0.4622 0.3636 0.3902 0.6144 0.6087 0.8558 1.2193 1.5361 1.5927 0.8101 1.3722 2.5320 1.8536 0.9567 1.0849 1.1092 0.6869 1.0620 1.0617 2.9118 2.1124 2.8127 2.9349 1.0422 1.0156 1.2609 1.1750 1.3229 1.4326 1.4047 1.3999 1.3669 1.3666 1.3145 1.3154 1.3124 1.3125 14.4612 14.3576 10.5766 5.5305 5.5306 5.6953 5.6995 6.1996 6.2000 6.2457 6.2489 6.3185 6.2902 6.4104 6.4106 0.7881 0.5015 0.4542 2.6296 1.1016 1.3278 6.5462 1.7764 0.0595 8.5077 0.1126 25.5561 0.0711 16.1701 7.8800 4.4336 3.6061 12.7251 2.3043 5.7123 2.6083 13.0163 5.3831 27.3370 20.2790 114.8458 25.9425 41.2438 37.0391 92.9453 44.0241 27.9299 1.0850 33.6568 3.1424 602.5376 48.1636 56.2417 0.0018 4.0093 1.0400 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