Gaussian 09 GINC-KIMIK2074 CBGUSER 000291968 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 148.0725 0 1 AuxInfo=1/0/N:10,7,6,8,5,11,9,3,4,1,2/CRV:6.3,7.3,9.1,11.1/rA:23OO1OO1CCCCC3CC3HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s2s5;s7;s3s4s8;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13073.inp" -scrdir="/scratch/" chk=000291968.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000291968 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 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 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 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 (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 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 9 22 9 11 23 11 6 7 9 12 8 13 14 10 15 16 11 17 18 19 20 21 1.3842 0.9929 1.2065 1.3793 0.9941 1.2079 1.5409 1.5392 1.5137 1.1291 1.5304 1.1108 1.1095 1.525 1.1101 1.1089 1.4984 1.1125 1.1204 1.0979 1.0966 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 11 6 6 6 7 7 9 5 5 5 8 8 13 5 5 5 10 10 15 6 6 6 11 11 17 1 1 2 7 7 7 19 19 20 3 3 4 1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 22 23 7 9 12 9 12 12 8 13 14 13 14 14 10 15 16 15 16 16 11 17 18 17 18 18 2 5 5 19 20 21 20 21 21 4 8 8 112.8161 112.8689 111.5623 109.1119 108.5413 109.753 108.9406 108.8833 112.2983 109.0305 110.364 109.8229 109.5676 105.5336 111.9979 109.9354 109.0912 109.7379 109.6057 106.308 112.0484 110.7705 110.5444 110.1979 107.9651 105.0486 118.7982 109.7435 131.4494 111.6891 112.0244 110.9951 107.7133 106.912 107.2471 119.4935 109.3747 131.1292 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 22 22 23 23 7 7 7 9 9 9 12 12 12 6 6 6 9 9 9 12 12 12 6 6 7 7 12 12 5 5 5 13 13 13 14 14 14 5 5 5 15 15 15 16 16 16 6 6 17 17 18 18 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 2 5 4 8 8 13 14 8 13 14 8 13 14 10 15 16 10 15 16 10 15 16 1 2 1 2 1 2 11 17 18 11 17 18 11 17 18 19 20 21 19 20 21 19 20 21 3 4 3 4 3 4 -2.2723 178.6924 1.1994 -178.2852 166.4185 44.4695 -71.0108 -72.1468 165.9042 50.4239 46.375 -75.5741 168.9456 -172.0863 65.6394 -50.5676 66.8518 -55.4225 -171.6295 -52.2781 -174.5524 69.2406 85.3231 -93.549 -152.1497 28.9782 -32.9845 148.1433 -71.9715 164.5235 48.5034 49.5254 -73.9796 170.0003 165.0087 41.5038 -74.5163 -64.0711 56.8663 176.7221 58.3158 179.2532 -60.891 174.7066 -64.356 55.4997 -152.0797 28.5159 -28.2536 152.342 85.9586 -93.4459 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 138 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 23 23 23 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= 4095 NPrTT= 20770 LenC2= 3882 LenP2D= 13635. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 2.97D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00106 0.00247 0.00337 0.00361 0.00437 0.01907 0.01957 0.03372 0.03557 0.03781 0.03923 0.04351 0.04701 0.04807 0.04871 0.04932 0.05260 0.05518 0.05596 0.05833 0.08338 0.08473 0.09419 0.12251 0.12395 0.13307 0.14754 0.15911 0.15995 0.16045 0.16182 0.16940 0.18187 0.21535 0.22126 0.23441 0.24692 0.25223 0.25447 0.27656 0.27741 0.29086 0.30345 0.30871 0.31431 0.31871 0.32320 0.32518 0.32582 0.32649 0.32749 0.32973 0.33890 0.34059 0.34086 0.36667 0.48151 0.48492 0.48919 0.49802 0.87843 1.01190 RFO step: Lambda=-3.37496246D-08. 1 2 3 0.00122526 0.00000114 0.00000000 0.00000082 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.65860 1.88419 2.36557 2.65004 1.88187 2.36394 2.94851 2.93148 2.87467 2.08623 2.91323 2.08915 2.09096 2.91593 2.09214 2.09251 2.86804 2.09327 2.08918 2.08906 2.08996 2.08804 1.90498 1.90538 1.93216 1.90506 1.89565 1.92395 1.91426 1.89208 2.00069 1.87232 1.90022 1.90328 1.90546 1.87803 1.98134 1.89950 1.87879 1.91563 1.91282 1.87237 1.97227 1.92623 1.95899 1.87088 1.88364 1.84532 2.11723 1.95364 2.21201 1.94167 1.94111 1.93383 1.88666 1.87570 1.88230 2.12613 1.93652 2.22043 -0.01136 -3.12801 0.00787 3.13548 3.02899 0.91295 -1.11461 -1.13343 3.03371 1.00616 0.92631 -1.18973 3.06590 -3.05874 1.08559 -0.93838 1.11485 -1.02400 -3.04797 -0.96719 -3.10604 1.15318 1.76902 -1.34598 -2.38843 0.77975 -0.29296 2.87522 -1.18796 3.00068 0.94715 0.91101 -1.18354 3.04612 2.95847 0.86392 -1.18960 -1.09555 1.00871 3.10215 1.03437 3.13862 -1.05112 3.08641 -1.09253 1.00091 3.03025 -0.12626 -1.12695 1.99973 0.85355 -2.30296 0.00007 0.00000 0.00000 0.00005 0.00001 0.00000 -0.00002 0.00002 0.00005 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00001 0.00002 0.00005 -0.00004 0.00001 -0.00012 0.00012 0.00016 -0.00005 -0.00018 0.00000 -0.00001 -0.00002 0.00002 -0.00001 0.00020 0.00001 -0.00001 0.00003 0.00003 0.00003 0.00001 0.00001 -0.00002 0.00003 0.00019 -0.00012 -0.00004 -0.00003 -0.00012 0.00005 -0.00007 0.00008 0.00004 0.00004 0.00006 -0.00002 -0.00014 0.00005 0.00002 0.00002 -0.00001 0.00018 0.00012 -0.00018 -0.00010 -0.00002 0.00010 0.00004 -0.00013 0.00002 0.00004 -0.00001 -0.00004 -0.00001 -0.00001 0.00016 -0.00014 -0.00002 0.00004 -0.00040 0.00004 -0.00007 -0.00063 -0.00069 -0.00072 -0.00077 -0.00082 -0.00086 -0.00068 -0.00074 -0.00077 -0.00031 -0.00041 -0.00034 -0.00026 -0.00036 -0.00029 -0.00012 -0.00021 -0.00015 0.00240 0.00192 0.00232 0.00184 0.00218 0.00170 -0.00037 -0.00025 -0.00042 -0.00032 -0.00021 -0.00038 -0.00021 -0.00010 -0.00027 -0.00019 -0.00020 -0.00019 -0.00014 -0.00014 -0.00013 -0.00007 -0.00008 -0.00007 0.00029 0.00018 0.00038 0.00027 0.00023 0.00011 0.00006 0.00000 -0.00002 0.00008 0.00005 -0.00003 -0.00005 0.00005 0.00003 0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00007 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00003 0.00015 0.00003 0.00007 0.00007 -0.00007 -0.00006 -0.00004 0.00002 -0.00003 0.00006 -0.00006 0.00007 -0.00007 0.00003 -0.00003 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00004 0.00007 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00009 0.00007 0.00002 0.00006 0.00006 -0.00007 -0.00004 -0.00016 -0.00009 -0.00001 -0.00018 -0.00011 -0.00003 -0.00016 -0.00008 -0.00001 -0.00007 -0.00005 -0.00004 -0.00013 -0.00011 -0.00010 0.00000 0.00002 0.00003 0.00040 0.00041 0.00045 0.00045 0.00031 0.00031 0.00031 0.00032 0.00025 0.00025 0.00026 0.00018 0.00017 0.00018 0.00010 -0.00002 -0.00003 -0.00003 -0.00005 -0.00006 -0.00006 -0.00007 -0.00008 -0.00008 -0.00026 -0.00023 -0.00026 -0.00024 -0.00020 -0.00018 0.00011 0.00000 -0.00001 0.00013 0.00001 -0.00002 -0.00017 0.00017 0.00019 -0.00004 -0.00015 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00027 0.00001 -0.00003 0.00003 0.00003 0.00003 -0.00002 0.00016 0.00001 0.00010 0.00026 -0.00018 -0.00010 -0.00008 -0.00010 0.00002 -0.00002 0.00002 0.00011 -0.00003 0.00009 -0.00005 -0.00012 0.00004 0.00002 0.00001 -0.00001 0.00018 0.00010 -0.00019 -0.00014 0.00006 0.00010 0.00002 -0.00011 0.00002 0.00002 0.00001 -0.00003 -0.00001 -0.00001 0.00008 -0.00007 -0.00001 0.00010 -0.00034 -0.00003 -0.00011 -0.00079 -0.00077 -0.00073 -0.00095 -0.00093 -0.00089 -0.00084 -0.00082 -0.00078 -0.00038 -0.00045 -0.00038 -0.00039 -0.00047 -0.00039 -0.00012 -0.00019 -0.00012 0.00281 0.00233 0.00277 0.00229 0.00249 0.00201 -0.00005 0.00007 -0.00018 -0.00007 0.00005 -0.00020 -0.00004 0.00008 -0.00017 -0.00021 -0.00023 -0.00022 -0.00019 -0.00021 -0.00020 -0.00014 -0.00016 -0.00015 0.00004 -0.00005 0.00012 0.00003 0.00003 -0.00006 2.65871 1.88420 2.36556 2.65017 1.88188 2.36392 2.94833 2.93166 2.87486 2.08620 2.91307 2.08915 2.09097 2.91591 2.09214 2.09250 2.86832 2.09328 2.08915 2.08908 2.08999 2.08807 1.90496 1.90554 1.93217 1.90516 1.89590 1.92376 1.91416 1.89200 2.00060 1.87234 1.90020 1.90330 1.90557 1.87800 1.98143 1.89945 1.87867 1.91567 1.91284 1.87238 1.97225 1.92640 1.95908 1.87070 1.88350 1.84537 2.11733 1.95366 2.21190 1.94169 1.94114 1.93384 1.88663 1.87568 1.88229 2.12621 1.93645 2.22042 -0.01125 -3.12835 0.00784 3.13537 3.02819 0.91218 -1.11534 -1.13438 3.03278 1.00527 0.92547 -1.19055 3.06512 -3.05912 1.08514 -0.93876 1.11446 -1.02447 -3.04836 -0.96731 -3.10623 1.15306 1.77182 -1.34366 -2.38566 0.78204 -0.29048 2.87723 -1.18801 3.00075 0.94698 0.91093 -1.18349 3.04592 2.95843 0.86400 -1.18977 -1.09576 1.00848 3.10193 1.03418 3.13842 -1.05132 3.08627 -1.09268 1.00077 3.03029 -0.12631 -1.12683 1.99976 0.85357 -2.30302 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000013 0.006894 0.001225 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.355216e-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 R22 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 9 22 9 11 23 11 6 7 9 12 8 13 14 10 15 16 11 17 18 19 20 21 1.4069 0.9971 1.2518 1.4023 0.9958 1.2509 1.5603 1.5513 1.5212 1.104 1.5416 1.1055 1.1065 1.543 1.1071 1.1073 1.5177 1.1077 1.1055 1.1055 1.106 1.1049 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 9 11 6 6 6 7 7 9 5 5 5 8 8 13 5 5 5 10 10 15 6 6 6 11 11 17 1 1 2 7 7 7 19 19 20 3 3 4 1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 22 23 7 9 12 9 12 12 8 13 14 13 14 14 10 15 16 15 16 16 11 17 18 17 18 18 2 5 5 19 20 21 20 21 21 4 8 8 109.1472 109.1704 110.7046 109.1517 108.6125 110.234 109.6789 108.4082 114.6313 107.2761 108.8747 109.05 109.1748 107.6035 113.5226 108.8334 107.6466 109.7574 109.5963 107.2789 113.0026 110.3647 112.2416 107.1937 107.9248 105.7289 121.3084 111.9351 126.7389 111.2496 111.2177 110.8 108.0979 107.4695 107.8478 121.8185 110.9546 127.2213 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 22 22 23 23 7 7 7 9 9 9 12 12 12 6 6 6 9 9 9 12 12 12 6 6 7 7 12 12 5 5 5 13 13 13 14 14 14 5 5 5 15 15 15 16 16 16 6 6 17 17 18 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 9 9 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 2 5 4 8 8 13 14 8 13 14 8 13 14 10 15 16 10 15 16 10 15 16 1 2 1 2 1 2 11 17 18 11 17 18 11 17 18 19 20 21 19 20 21 19 20 21 3 4 3 4 3 -0.6506 -179.2217 0.4509 179.65 173.5483 52.3082 -63.8623 -64.9409 173.819 57.6485 53.0737 -68.1664 175.6632 -175.253 62.1999 -53.7651 63.8761 -58.6711 -174.6361 -55.4157 -177.9629 66.0721 101.3573 -77.1193 -136.847 44.6765 -16.7855 164.738 -68.0651 171.9263 54.2678 52.1968 -67.8118 174.5297 169.5078 49.4992 -68.1593 -62.7701 57.7946 177.7399 59.2651 179.8298 -60.2249 176.8381 -62.5972 57.3481 173.6206 -7.2341 -64.5696 114.5758 48.9046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.0725 AuxInfo=1/0/N:10,7,6,8,5,11,9,3,4,1,2/CRV:6.3,7.3,9.1,11.1/rA:23OO1OO1CCCCC3CC3HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s2s5;s7;s3s4s8;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.231791 0.000000 4.708726 6.262089 0.000000 3.948083 5.351577 2.236505 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0.03829 0.02594 -0.05259 0.00090 0.00119 -0.00057 -0.00105 0.00001 0.00033 -0.00005 0.00003 0.00032 0.00003 0.00007 0.00004 0.00000 0.00002 0.00000 0.07129 -0.01969 0.10247 0.00917 -0.02083 -0.05319 -0.06167 -0.10309 0.10576 -0.14824 -0.01903 0.03465 0.01964 0.05406 0.04230 -0.01749 0.03298 -0.03649 -0.01257 0.02983 0.05911 0.01507 -0.10397 0.07110 -0.05367 -0.00164 0.01496 0.01730 -0.00215 0.02155 0.00200 0.00106 0.00018 -0.00079 0.09120 0.17475 -0.00536 0.00627 0.02749 -0.04868 0.01941 0.00019 -0.01306 0.01294 -0.03207 0.01531 -0.02281 -0.01454 -0.06496 0.00002 -0.02275 -0.01957 0.04860 0.03432 -0.03476 -0.01301 -0.00391 -0.00787 -0.02075 -0.00444 -0.04082 -0.01177 -0.02371 -0.05834 0.08009 0.04539 0.03270 -0.02040 0.04642 0.00671 -0.10810 -0.05082 -0.00015 0.13023 0.00598 0.13889 0.07755 -0.14637 -0.14818 0.13470 -0.02191 -0.11313 0.39615 -0.15234 -0.23205 0.10328 0.04737 0.03857 -0.13577 -0.46314 0.15438 0.32570 0.68146 0.22596 -0.04747 -0.59197 0.27793 0.17215 -0.03882 -0.01406 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0.69919 -0.60810 -0.40322 -0.09447 -0.03140 1.52168 -0.37818 -0.69998 -0.63818 -0.14410 0.05561 0.00980 0.37277 0.08469 -0.05299 -0.14777 -0.04933 0.23209 0.19160 -0.04363 0.30056 -0.05332 -0.43574 -0.06027 0.20862 0.03437 0.32991 0.06828 0.00284 -0.01664 -0.03519 -0.03875 -0.03474 0.03569 -0.00121 -0.00211 0.00627 0.00250 -0.00085 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 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 23 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 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 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|23 H 1S|2S 1.13232 0.85941 0.94993 0.87819 1.21844 1.02378 1.22273 0.44968 0.23378 0.46323 1.13245 0.85922 0.97415 0.82531 1.07702 1.26165 1.07529 0.25656 0.39264 0.34226 1.13232 0.85942 0.95149 0.87583 1.02626 1.24356 1.19435 0.23294 0.48544 0.41916 1.13244 0.85924 0.97391 0.82620 1.28863 1.04421 1.08255 0.43461 0.30723 0.26212 1.17427 0.81405 0.72454 0.58630 0.88819 0.83852 0.91984 0.01737 0.00550 0.12813 1.17428 0.81419 0.72250 0.65519 0.85650 0.91605 0.89108 0.07476 0.19762 0.15450 1.17427 0.81425 0.72226 0.63482 0.87749 0.88892 0.89968 0.09746 0.16425 0.13174 1.17419 0.81418 0.72193 0.66372 0.89786 0.91632 0.88917 0.10192 0.17208 0.15977 1.17464 0.81383 0.81097 0.24769 0.80678 0.90175 0.74227 0.12198 0.11368 0.14449 1.17421 0.81434 0.72464 0.68446 0.90547 0.92999 0.88946 0.18859 0.23847 0.16925 1.17463 0.81397 0.81355 0.20535 0.81196 0.77687 0.86589 0.06626 0.14569 0.13131 0.49722 0.21085 0.50987 0.26579 0.51189 0.25347 0.51027 0.27335 0.51335 0.28009 0.50443 0.23731 0.49590 0.22194 0.51370 0.25040 0.51403 0.26781 0.51430 0.26524 0.47303 0.15553 0.47282 0.15535 -1.6366 -0.3266 0.2916 1.6942 -66.9229 -61.5023 -67.0242 1.7465 -1.6763 4.4159 -1.7730 3.6475 -1.8744 1.7465 -1.6763 4.4159 -80.1165 -35.2418 6.6734 -4.1758 20.2834 -30.1491 -13.8773 -5.6856 -4.0972 5.9104 -1661.1024 -472.6502 -307.6523 -21.4303 80.6050 -18.8527 64.2852 -11.5496 34.9149 -403.5556 -338.0413 -150.8640 26.5860 -24.3627 6.0630 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.0725 AuxInfo=1/0/N:10,7,6,8,5,11,9,3,4,1,2/CRV:6.3,7.3,9.1,11.1/rA:23OO1OO1CCCCC3CC3HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s2s5;s7;s3s4s8;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.318754 0.000000 4.370090 5.806310 0.000000 4.217622 5.431176 2.319741 0.000000 2.427405 2.481780 4.416530 3.254569 0.000000 3.343614 3.202881 3.780927 2.911596 1.560282 0.000000 3.642320 2.987457 5.850397 4.335018 1.551275 2.559768 0.000000 3.360451 3.895600 2.406718 2.482968 2.610755 1.541613 3.959788 0.000000 1.406870 1.251805 4.811971 4.286992 1.521211 2.511160 2.520485 3.102086 0.000000 3.908990 3.491417 6.796495 5.215102 2.588075 3.954652 1.543045 5.188503 3.084506 0.000000 3.781286 4.955379 1.402341 1.250941 3.199854 2.551192 4.540159 1.517703 3.907944 5.561299 0.000000 2.433239 3.314855 4.009939 2.598092 1.103987 2.180095 2.186016 2.797404 2.143252 2.803325 2.823030 0.000000 4.266044 4.157917 4.071232 2.722740 2.163612 1.105532 2.699277 2.170557 3.449162 4.133546 2.735264 2.531675 0.000000 3.790369 2.960877 4.573260 3.981930 2.185360 1.106488 2.819183 2.172883 2.719252 4.275894 3.486510 3.087221 1.785052 0.000000 4.075477 2.736766 6.421515 5.129322 2.177379 2.802627 1.107110 4.273322 2.740099 2.182117 5.148225 3.091281 3.043874 2.608275 0.000000 4.486471 4.015561 5.922253 4.117154 2.161950 2.714710 1.107307 4.137688 3.460157 2.180190 4.536093 2.531019 2.384571 3.088564 1.783275 0.000000 4.370549 4.634571 2.674224 3.123847 3.556611 2.189088 4.747322 1.107710 4.032987 6.096746 2.127055 3.843559 2.566203 2.451002 4.903752 4.812036 0.000000 2.766243 3.471420 2.564693 3.214962 2.859645 2.211111 4.327006 1.105544 2.772631 5.396147 2.135053 3.086304 3.107194 2.596594 4.569282 4.749675 1.764428 0.000000 3.529204 2.966920 7.056434 5.765967 2.883003 4.334708 2.199898 5.444966 2.791918 1.105482 5.935740 3.190962 4.756542 4.538358 2.534325 3.107365 6.384995 5.430232 0.000000 3.951570 4.157107 6.564731 4.851837 2.844124 4.259742 2.199857 5.310022 3.470159 1.105959 5.376963 2.609341 4.352316 4.820232 3.109350 2.553220 6.290684 5.549145 1.790203 0.000000 4.990703 4.305975 7.782256 6.073940 3.542866 4.748507 2.193805 6.097583 4.086379 1.104941 6.496873 3.811079 4.774893 4.953063 2.533416 2.512717 6.932059 6.379265 1.782236 1.786929 0.000000 0.997072 2.387840 5.013663 5.148156 3.291857 4.132571 4.381964 4.070991 1.973229 4.532227 4.600936 3.415252 5.126195 4.398006 4.654973 5.315278 4.985208 3.285491 3.941627 4.660927 5.566199 0.000000 4.949845 6.575587 0.995843 2.392032 5.005997 4.509896 6.378147 3.274513 5.498324 7.211637 1.968612 4.414494 4.655686 5.396736 7.060974 6.365184 3.570805 3.498157 7.528763 6.837715 8.184307 5.623414 0.000000 1.6138160 0.6330709 0.5531631 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= 133 133 133 133 133 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4095 NPrTT= 20770 LenC2= 3886 LenP2D= 13590. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 3.06D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 133 133 133 133 133 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -573.820959163730 -573.932791687932 -0.111832524203 -574.029057397188 -0.096265709255 -573.322098526500 0.706958870687 -574.083001245084 -0.760902718583 -574.151555976184 -0.068554731100 -574.155954769106 -0.004398792922 -574.156090796419 -0.000136027313 -574.156097392402 -0.000006595983 -574.156045181081 0.000052211321 -574.156044882929 0.000000298152 -574.156045399686 -0.000000516757 -574.156045427701 -0.000000028015 -574.156045448039 -0.000000020339 -574.156045448322 -0.000000000283 -574.156045448329 -0.000000000007 -574.156045448342 -0.000000000013 -574.156045448 17 5.720764883454e+02 -2.642422961968e+03 8.476106341392e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 402653184 MDV= 361668578 LenX= 361668578 LenY= 361650181 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.43905073e-01 -1.28492353e-01 1.14733771e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.022515354 -0.010832816 -0.020205109 0.059084937 -0.012477100 0.038805265 -0.026709346 -0.011568473 0.010147076 0.033030270 0.040677466 -0.048321163 0.004654304 0.011306752 -0.009895147 -0.001455913 0.001998442 0.007393333 -0.000392478 0.003431528 0.005778014 0.001321397 -0.012198641 0.013639942 -0.041374620 0.013389366 -0.028540090 0.007172797 0.001699314 -0.002325006 -0.025886064 -0.030512995 0.035088135 0.005938966 -0.003631682 0.013548929 0.000921956 -0.002203137 -0.002462021 0.000514936 -0.000619410 -0.001863745 -0.001048567 -0.000774003 -0.001104643 -0.001313235 -0.001466149 -0.000840397 0.000046891 0.003203052 -0.006774444 -0.001508399 0.008271458 0.000455360 0.001949058 -0.004496490 0.000161650 -0.004167482 0.001224788 -0.004704884 0.004125880 0.003942941 0.000622474 0.003559808 0.000277008 0.003197742 0.004050257 0.001358780 -0.001801272 0.059084937 0.016606550 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -574.169113636317 -574.169326285130 -0.000212648814 -574.169327001275 -0.000000716145 -574.169327312753 -0.000000311478 -574.169203139939 0.000124172813 -574.169202818693 0.000000321246 -574.169203334980 -0.000000516286 -574.169203374292 -0.000000039312 -574.169203394484 -0.000000020192 -574.169203395163 -0.000000000679 -574.169203395163 0.000000000000 -574.169203395181 -0.000000000019 -574.169203395 12 5.715214669790e+02 -2.625228462717e+03 8.393271421989e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 402653184 MDV= 361668578 LenX= 361668578 LenY= 361650181 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= 9045 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 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 -18.815433 -18.814263 -18.773689 -18.769250 -10.044463 -10.037129 -9.925408 -9.921081 -9.914907 -9.899356 -9.882959 -1.022227 -1.018249 -0.942139 -0.937728 -0.757563 -0.710331 -0.655341 -0.610135 -0.572839 -0.533410 -0.510554 -0.471597 -0.444434 -0.439232 -0.417009 -0.411497 -0.405607 -0.379689 -0.374943 -0.362609 -0.359292 -0.348949 -0.338484 -0.323755 -0.317413 -0.298947 -0.293675 -0.292358 -0.281119 -0.277710 -0.240462 -0.234097 -0.058509 -0.054523 0.033647 0.034487 0.087974 0.090167 0.099660 0.121650 0.131901 0.133960 0.139475 0.144472 0.148582 0.157914 0.169425 0.181805 0.185233 0.191947 0.201977 0.206051 0.213298 0.231633 0.246815 0.257736 0.272125 0.283889 0.292356 0.307394 0.338340 0.343026 0.358251 0.370100 0.373322 0.388297 0.409168 0.421000 0.439998 0.460976 0.463033 0.479157 0.492746 0.500780 0.508607 0.523582 0.588754 0.597899 0.603277 0.642522 0.670335 0.696566 0.716219 0.740922 0.767795 0.781656 0.816627 0.821015 0.832160 0.864708 0.870517 0.891758 0.925402 0.974747 0.988774 1.025799 1.035090 1.066356 1.072137 1.101382 1.120993 1.140176 1.145142 1.180935 1.223720 1.275662 1.348884 1.415746 1.572275 1.623711 1.693801 1.726413 22.367007 22.396509 22.549363 22.587699 22.642282 22.656371 22.669106 41.449326 41.455472 41.525789 41.543345 29.116025 29.116038 29.117140 29.117009 15.958224 15.957071 15.955695 15.956826 15.957733 15.958240 15.957347 2.510585 2.509336 2.856061 2.857829 1.410186 1.465213 1.500861 1.690060 1.627408 1.691184 1.631437 1.249145 1.448035 1.368815 2.287354 2.100478 1.452048 1.397086 1.306250 1.424970 1.630873 1.749797 2.094522 1.348823 1.510203 1.279639 1.398640 1.287924 2.342221 2.341897 2.414456 2.410050 2.253643 2.312661 1.560861 1.543907 1.266415 1.136327 1.226435 1.605246 1.267831 1.763882 1.982433 1.370840 1.078507 1.431467 1.147202 1.604976 1.355311 1.451256 1.362814 1.401080 1.413999 1.540575 1.429115 1.502427 1.524310 1.425279 1.328159 1.911150 1.620120 1.986322 1.603350 1.880208 2.005867 2.056087 2.380597 1.951424 2.002911 2.491066 2.175821 2.534612 2.671471 2.407417 2.448001 1.913602 2.371783 2.376674 2.690754 2.369992 2.379349 2.580119 2.270737 2.818919 2.494906 2.814673 2.677951 2.736472 2.865636 3.035798 2.816897 3.079216 3.027732 2.841981 3.086499 2.661495 2.774018 2.594341 2.758669 2.657399 2.675245 2.729718 2.821146 2.826792 2.682833 2.756468 2.802697 2.897793 4.799132 4.778303 5.170659 5.235571 57.406255 57.403024 57.406466 57.410366 57.395754 57.381516 57.373474 105.854596 105.854081 105.842090 105.840975 5.715214669790D+02 PT1538.200S 2018-04-10T13:49:47.000+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 O O O O C C C C C C C H H H H H H H H H H H H -0.431501 -0.196557 -0.420776 -0.211136 -0.096701 -0.456670 -0.405136 -0.511135 0.121918 -0.718885 0.194535 0.291931 0.224337 0.234637 0.216382 0.206559 0.258258 0.282155 0.235899 0.218158 0.220454 0.371442 0.371833 0.00000 -10.03713 -9.92541 -9.92108 -9.91491 -9.89936 -9.88296 -1.02223 -1.01825 -0.94214 -0.93773 -0.75756 -0.71033 -0.65534 -0.61013 -0.57284 -0.53341 -0.51055 -0.47160 -0.44443 -0.43923 -0.41701 -0.41150 -0.40561 -0.37969 -0.37494 -0.36261 -0.35929 -0.34895 -0.33848 -0.32376 -0.31741 -0.29895 -0.29368 -0.29236 -0.28112 -0.27771 -0.24046 -0.23410 -0.05851 -0.05452 0.03365 0.03449 0.08797 0.09017 0.09966 0.12165 0.13190 0.13396 0.13948 0.14447 0.14858 0.15791 0.16943 0.18180 0.18523 0.19195 0.20198 0.20605 0.21330 0.23163 0.24682 0.25774 0.27212 0.28389 0.29236 0.30739 0.33834 0.34303 0.35825 0.37010 0.37332 0.38830 0.40917 0.42100 0.44000 0.46098 0.46303 0.47916 0.49275 0.50078 0.50861 0.52358 0.58875 0.59790 0.60328 0.64252 0.67034 0.69657 0.71622 0.74092 0.76780 0.78166 0.81663 0.82101 0.83216 0.86471 0.87052 0.89176 0.92540 0.97475 0.98877 1.02580 1.03509 1.06636 1.07214 1.10138 1.12099 1.14018 1.14514 1.18093 1.22372 1.27566 1.34888 1.41575 1.57227 1.62371 1.69380 1.72641 22.36701 22.39651 22.54936 22.58770 22.64228 22.65637 22.66911 41.44933 41.45547 41.52579 41.54335 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 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 -18.81543 -18.81426 -18.77369 -18.76925 -10.04446 -10.03713 -9.92541 -9.92108 -9.91491 -9.89936 -9.88296 -1.02223 -1.01825 -0.94214 -0.93773 -0.75756 -0.71033 -0.65534 -0.61013 -0.57284 -0.53341 -0.51055 -0.47160 -0.44443 -0.43923 -0.41701 -0.41150 -0.40561 -0.37969 -0.37494 -0.36261 -0.35929 -0.34895 -0.33848 -0.32376 -0.31741 -0.29895 -0.29368 -0.29236 -0.28112 -0.27771 -0.24046 -0.23410 -0.05851 -0.05452 0.03365 0.03449 0.08797 0.09017 0.09966 0.12165 0.13190 0.13396 0.13948 0.14447 0.14858 0.15791 0.16943 0.18180 0.18523 0.19195 0.20198 0.20605 0.21330 0.23163 0.24682 0.25774 0.27212 0.28389 0.29236 0.30739 0.33834 0.34303 0.35825 0.37010 0.37332 0.38830 0.40917 0.42100 0.44000 0.46098 0.46303 0.47916 0.49275 0.50078 0.50861 0.52358 0.58875 0.59790 0.60328 0.64252 0.67034 0.69657 0.71622 0.74092 0.76780 0.78166 0.81663 0.82101 0.83216 0.86471 0.87052 0.89176 0.92540 0.97475 0.98877 1.02580 1.03509 1.06636 1.07214 1.10138 1.12099 1.14018 1.14514 1.18093 1.22372 1.27566 1.34888 1.41575 1.57227 1.62371 1.69380 1.72641 22.36701 22.39651 22.54936 22.58770 22.64228 22.65637 22.66911 41.44933 41.45547 41.52579 41.54335 -0.00022 0.58054 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00563 -0.09597 0.00003 0.08803 0.00945 -0.00416 -0.00898 -0.01313 0.00901 -0.00053 0.00393 -0.00060 0.00342 -0.00137 0.02052 -0.03118 0.00047 0.00402 -0.01820 -0.01066 -0.00911 -0.02304 -0.02093 0.00236 0.01793 0.01530 0.00196 0.00543 -0.00091 -0.00039 -0.00278 -0.00598 -0.00005 -0.00092 0.02141 0.04762 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0.51025 0.27476 0.51068 0.27074 0.47332 0.15441 0.47294 0.15061 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 O O O O C C C C C C C H H H H H H H H H H H H -0.417081 -0.233328 -0.413547 -0.240201 -0.115619 -0.418496 -0.388401 -0.506670 0.134621 -0.703813 0.202127 0.275515 0.227344 0.231324 0.218618 0.207788 0.258927 0.269528 0.229073 0.214988 0.218576 0.372271 0.376456 0.00000 -5.08749008e-01 -1.52799087e-01 -2.01349382e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2931 -0.3884 -0.0512 1.3511 -64.9590 -65.4091 -65.4221 3.8851 -2.5345 5.8882 0.3044 -0.1457 -0.1587 3.8851 -2.5345 5.8882 -61.6286 -33.4508 2.5648 6.4359 11.2215 -25.7754 -19.0860 -3.7547 -6.7643 3.8914 -1638.3492 -510.3061 -322.9851 -19.6988 83.7357 -29.7044 54.8651 9.2146 14.6593 -430.8816 -322.3375 -154.4049 36.6643 -29.4471 -0.2389 0 -574.1692034 5.746E-9 2.392E-5 0.2263233,-0.1083289,-0.1179944,2.8884745,-1.8843651,4.3777276 C01 [X(C7H12O4)] -0.508749 -0.1527991 -0.0201349 @ -0.000031384 -0.000028485 -0.000057925 0.000004874 0.000006612 -0.000006977 -0.000035949 -0.000016768 0.000002956 0.000005962 0.000013879 0.000005501 -0.000064249 0.000041553 0.000020083 -0.000013673 -0.000023033 -0.000026434 0.000030741 0.000003348 -0.000009886 0.000071059 -0.000014350 0.000078846 0.000027354 -0.000029860 0.000063664 -0.000001302 -0.000007743 0.000007206 0.000005255 0.000042920 -0.000041282 0.000009921 -0.000008550 -0.000000250 0.000011637 0.000004926 -0.000000267 0.000006960 0.000006564 0.000004183 0.000001535 -0.000006621 -0.000003764 0.000002616 -0.000006314 -0.000004378 -0.000010794 0.000019458 -0.000004018 -0.000012570 0.000022986 -0.000010148 0.000000959 -0.000014397 -0.000002043 -0.000002002 -0.000006039 -0.000014724 0.000010915 -0.000004580 -0.000006822 -0.000006380 -0.000003142 0.000004953 -0.000011485 0.000007637 0.000001524 148.0725 AuxInfo=1/0/N:10,7,6,8,5,11,9,3,4,1,2/CRV:6.3,7.3,9.1,11.1/rA:23OO1OO1CCCCC3CC3HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s2s5;s7;s3s4s8;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000291968 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H12O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.0725 0 1 AuxInfo=1/0/N:10,7,6,8,5,11,9,3,4,1,2/CRV:6.3,7.3,9.1,11.1/rA:23OO1OO1CCCCC3CC3HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s2s5;s7;s3s4s8;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13872.inp" -scrdir="/scratch/" chk=000291968-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 000291968 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 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 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 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 (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| 0.000285 0.000059 0.080219 0.025867 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.091499e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 640.2106329183 134 312 134 43 43 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 23 23 23 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 0 148.0725 AuxInfo=1/0/N:10,7,6,8,5,11,9,3,4,1,2/CRV:6.3,7.3,9.1,11.1/rA:23OO1OO1CCCCC3CC3HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s2s5;s7;s3s4s8;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.318755 0.000000 4.370090 5.806310 0.000000 4.217622 5.431177 2.319740 0.000000 2.427405 2.481781 4.416529 3.254569 0.000000 3.343614 3.202881 3.780926 2.911596 1.560282 0.000000 3.642321 2.987457 5.850397 4.335018 1.551275 2.559768 0.000000 3.360451 3.895600 2.406717 2.482968 2.610754 1.541613 3.959788 0.000000 1.406871 1.251805 4.811971 4.286993 1.521211 2.511160 2.520485 3.102086 0.000000 3.908990 3.491418 6.796494 5.215102 2.588075 3.954652 1.543045 5.188503 3.084506 0.000000 3.781287 4.955380 1.402341 1.250941 3.199854 2.551192 4.540159 1.517703 3.907945 5.561299 0.000000 2.433239 3.314856 4.009939 2.598092 1.103988 2.180095 2.186017 2.797404 2.143253 2.803325 2.823029 0.000000 4.266044 4.157917 4.071231 2.722740 2.163612 1.105532 2.699277 2.170556 3.449162 4.133546 2.735264 2.531675 0.000000 3.790369 2.960877 4.573259 3.981930 2.185360 1.106487 2.819183 2.172882 2.719251 4.275894 3.486509 3.087220 1.785052 0.000000 4.075478 2.736766 6.421515 5.129322 2.177379 2.802627 1.107110 4.273322 2.740100 2.182117 5.148225 3.091282 3.043874 2.608276 0.000000 4.486471 4.015561 5.922252 4.117153 2.161950 2.714710 1.107307 4.137688 3.460157 2.180191 4.536092 2.531019 2.384571 3.088564 1.783274 0.000000 4.370550 4.634572 2.674225 3.123847 3.556611 2.189088 4.747322 1.107710 4.032988 6.096746 2.127055 3.843559 2.566202 2.451002 4.903752 4.812035 0.000000 2.766244 3.471421 2.564693 3.214962 2.859644 2.211111 4.327006 1.105544 2.772631 5.396147 2.135053 3.086304 3.107194 2.596594 4.569282 4.749674 1.764428 0.000000 3.529205 2.966920 7.056434 5.765967 2.883004 4.334709 2.199898 5.444966 2.791919 1.105481 5.935740 3.190962 4.756542 4.538358 2.534324 3.107365 6.384995 5.430232 0.000000 3.951570 4.157108 6.564731 4.851837 2.844125 4.259742 2.199858 5.310023 3.470160 1.105959 5.376964 2.609342 4.352316 4.820233 3.109350 2.553221 6.290684 5.549145 1.790204 0.000000 4.990702 4.305974 7.782255 6.073939 3.542867 4.748507 2.193805 6.097583 4.086379 1.104941 6.496872 3.811079 4.774893 4.953063 2.533416 2.512717 6.932060 6.379265 1.782235 1.786928 0.000000 0.997071 2.387840 5.013663 5.148156 3.291856 4.132571 4.381964 4.070991 1.973228 4.532227 4.600936 3.415252 5.126195 4.398005 4.654973 5.315278 4.985209 3.285491 3.941627 4.660927 5.566198 0.000000 4.949845 6.575587 0.995842 2.392032 5.005996 4.509895 6.378147 3.274513 5.498324 7.211637 1.968612 4.414494 4.655686 5.396735 7.060974 6.365184 3.570805 3.498157 7.528763 6.837715 8.184306 5.623413 0.000000 C7H12O4 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 0 148.0725 AuxInfo=1/0/N:10,7,6,8,5,11,9,3,4,1,2/CRV:6.3,7.3,9.1,11.1/rA:23OO1OO1CCCCC3CC3HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s2s5;s7;s3s4s8;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.6138157 0.6330709 0.5531631 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= 4095 NPrTT= 20770 LenC2= 3886 LenP2D= 13590. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 3.06D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 133 133 133 133 133 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -573.830635223707 -573.933147805024 -0.102512581318 -573.988567647151 -0.055419842127 -573.456451651632 0.532115995519 -574.130165001856 -0.673713350224 -574.152984578481 -0.022819576625 -574.169110534819 -0.016125956339 -574.169341392824 -0.000230858005 -574.169348119104 -0.000006726279 -574.169354337640 -0.000006218536 -574.169205655124 0.000148682516 -574.169205722408 -0.000000067284 -574.169205774877 -0.000000052469 -574.169205845767 -0.000000070890 -574.169205864127 -0.000000018360 -574.169205864508 -0.000000000381 -574.169205864518 -0.000000000010 -574.169205864532 -0.000000000014 -574.169205864542 -0.000000000010 -574.169205865 19 5.715215413087e+02 -2.625228477683e+03 8.393270975912e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214951. IVT= 74296 IEndB= 74296 NGot= 402653184 MDV= 361668354 LenX= 361668354 LenY= 361649957 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= 9045 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652816 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42147478. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.43D-15 1.39D-09 XBig12= 9.74D+01 3.50D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.43D-15 1.39D-09 XBig12= 6.10D+01 2.08D+00. 69 vectors produced by pass 2 Test12= 5.43D-15 1.39D-09 XBig12= 1.50D-01 4.36D-02. 69 vectors produced by pass 3 Test12= 5.43D-15 1.39D-09 XBig12= 1.02D-04 8.70D-04. 39 vectors produced by pass 4 Test12= 5.43D-15 1.39D-09 XBig12= 6.48D-09 8.21D-06. 4 vectors produced by pass 5 Test12= 5.43D-15 1.39D-09 XBig12= 4.33D-13 6.91D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 319 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 86.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 95.091 4.094 85.758 -5.370 0.881 77.337 141.001 5.761 153.736 -21.371 12.103 137.205 (Enter /mnt/data/applications/G09/g09/l716.exe) PT701S 2018-04-10T13:52:49.000+02:00 -18.81543 -18.81426 -18.77370 -18.76925 -10.04447 -10.03713 -9.92540 -9.92107 -9.91490 -9.89935 -9.88296 -1.02223 -1.01825 -0.94215 -0.93773 -0.75756 -0.71033 -0.65534 -0.61013 -0.57284 -0.53341 -0.51055 -0.47160 -0.44443 -0.43923 -0.41701 -0.41150 -0.40561 -0.37969 -0.37494 -0.36261 -0.35929 -0.34895 -0.33849 -0.32375 -0.31741 -0.29895 -0.29367 -0.29236 -0.28112 -0.27771 -0.24047 -0.23410 -0.05851 -0.05452 0.03365 0.03449 0.08797 0.09017 0.09966 0.12165 0.13190 0.13395 0.13948 0.14448 0.14858 0.15791 0.16943 0.18181 0.18523 0.19195 0.20198 0.20605 0.21330 0.23163 0.24681 0.25774 0.27213 0.28388 0.29236 0.30740 0.33834 0.34303 0.35826 0.37011 0.37333 0.38830 0.40917 0.42101 0.44000 0.46098 0.46303 0.47916 0.49274 0.50079 0.50861 0.52358 0.58876 0.59790 0.60327 0.64251 0.67034 0.69657 0.71622 0.74093 0.76779 0.78166 0.81663 0.82102 0.83216 0.86471 0.87052 0.89176 0.92541 0.97476 0.98877 1.02580 1.03509 1.06636 1.07214 1.10138 1.12099 1.14017 1.14515 1.18094 1.22372 1.27568 1.34888 1.41575 1.57227 1.62372 1.69380 1.72641 22.36701 22.39651 22.54937 22.58770 22.64229 22.65638 22.66911 41.44933 41.45547 41.52578 41.54334 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 O O O O C C C C C C C H H H H H H H H H H H H -0.417077 -0.233316 -0.413537 -0.240186 -0.115518 -0.418389 -0.388363 -0.506623 0.134556 -0.703908 0.202059 0.275482 0.227287 0.231299 0.218609 0.207778 0.258915 0.269508 0.229090 0.215010 0.218591 0.372276 0.376458 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O O C C C C C C C -0.044801 -0.233316 -0.037079 -0.240186 0.159964 0.040196 0.038024 0.021800 0.134556 -0.041216 0.202059 0.00000 5.11867804e-01 1.41306695e-01 -2.46388528e-02 9.50906548e+01 4.09445799e+00 8.57578752e+01 -5.36976059e+00 8.80916861e-01 7.73373035e+01 -24.2922 -8.1789 0.0007 0.0009 0.0010 3.9994 19.5551 30.5880 42.7640 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.8537 30.0473 42.4128 68.3320 102.6116 155.9955 169.2181 209.6002 263.4165 277.1014 306.9996 391.0417 437.5712 492.7629 494.9518 578.5064 588.1579 625.2559 639.4791 716.6617 728.4269 775.4880 817.4717 881.4985 917.8407 972.8705 1007.6465 1035.9033 1046.3328 1058.4029 1101.2655 1106.4654 1125.0208 1179.7934 1216.8132 1237.5965 1257.7029 1269.6599 1286.9341 1329.7607 1337.6040 1368.4220 1380.3546 1395.4660 1435.1555 1453.2093 1463.6699 1479.3513 1486.1992 1658.4495 1666.5346 2979.3053 2987.4599 2997.7113 3005.7536 3035.6747 3048.3482 3055.9172 3070.5277 3078.2987 3079.9339 3494.5991 3513.5339 8.4307 5.5640 9.2806 3.3472 2.5746 3.6698 2.7790 1.8156 1.9082 2.2259 3.6862 2.6490 4.0177 3.1595 2.0993 3.1594 3.6551 1.3050 1.3890 2.9553 2.4750 1.8347 2.1993 2.1316 1.7800 2.5335 2.3117 2.5319 2.4743 2.0850 1.7928 2.3877 2.3513 1.1690 1.3640 1.5122 1.5423 1.3583 1.1719 1.4687 1.3861 1.8133 1.6090 1.2262 1.0874 1.0836 1.0852 1.0480 1.0478 8.0041 7.9171 1.0357 1.0599 1.0607 1.0622 1.0952 1.0957 1.0943 1.1010 1.0989 1.1008 1.0637 1.0640 0.0016 0.0030 0.0098 0.0092 0.0160 0.0526 0.0469 0.0470 0.0780 0.1007 0.2047 0.2387 0.4532 0.4520 0.3030 0.6230 0.7450 0.3006 0.3347 0.8943 0.7737 0.6501 0.8659 0.9759 0.8835 1.4128 1.3829 1.6008 1.5961 1.3761 1.2811 1.7223 1.7534 0.9587 1.1899 1.3647 1.4374 1.2901 1.1436 1.5301 1.4612 2.0005 1.8063 1.4069 1.3195 1.3482 1.3698 1.3513 1.3635 12.9709 12.9552 5.4164 5.5735 5.6161 5.6540 5.9461 5.9988 6.0208 6.1160 6.1353 6.1524 7.6537 7.7386 2.1209 0.6679 1.0009 0.4538 0.7285 0.5932 0.7709 0.5144 0.8666 3.9835 0.9989 3.4882 25.7985 35.0251 21.3737 10.0006 14.1699 154.4652 75.3481 48.2380 20.1922 2.9967 5.8680 15.6716 9.0343 7.8398 64.7180 63.2105 380.4054 1.6988 24.4107 32.7019 17.9790 5.2499 7.6222 1.1398 5.3677 15.2042 6.7689 6.4995 10.3621 24.4098 36.1007 15.6066 32.4007 3.3346 25.8604 12.5276 12.4682 208.1831 172.0077 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