Gaussian 09 GINC-KIMIK2069 CBGUSER 000101945 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 96.0856 0 1 AuxInfo=1/0/N:8,6,7,4,5,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:20CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s7;s1;s1;s2;s2;s3;s4;s5;s6;s6;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29022.inp" -scrdir="/scratch/" chk=000101945.chk nprocshared=4 mem=3GB #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 000101945 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 2 3 9 10 4 11 12 5 13 6 14 7 15 16 17 8 18 19 20 1.5322 1.5035 1.0966 1.0974 1.5017 1.0967 1.0975 1.3413 1.088 1.3377 1.087 1.444 1.0871 1.0846 1.0843 1.3377 1.0867 1.0849 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 9 1 1 1 4 4 11 1 1 5 2 2 6 3 3 7 4 4 16 5 5 8 7 7 19 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 3 9 10 9 10 10 4 11 12 11 12 12 5 13 13 6 14 14 7 15 15 16 17 17 8 18 18 19 20 20 112.5853 108.8923 109.5434 108.3408 110.7627 106.5081 112.6454 108.8811 109.535 108.378 110.6833 106.5081 123.6194 116.446 119.9318 123.9911 117.3312 118.6735 123.1287 119.5531 117.3179 120.4177 121.5569 118.0253 123.3316 117.919 118.7494 120.2478 122.0456 117.7066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 9 9 9 10 10 10 2 2 9 9 10 10 1 1 11 11 12 12 1 1 13 13 2 2 14 14 3 3 15 15 5 5 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 4 11 12 4 11 12 4 11 12 5 13 5 13 5 13 6 14 6 14 6 14 7 15 7 15 16 17 16 17 8 18 8 18 19 20 19 20 -60.6042 179.1486 63.0448 179.2262 58.979 -57.1248 63.1113 -57.1359 -173.2397 120.0978 -60.5114 -119.415 59.9758 -2.9384 176.4524 120.0896 -60.6656 -119.374 59.8708 -2.92 176.3248 179.9245 -0.2965 0.5539 -179.6671 179.6505 -0.4516 0.4152 -179.6869 -179.9961 0.0067 0.2203 -179.7769 180.0 0.0031 -0.0028 -179.9996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 96 120 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 20 20 20 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= 2628 NPrTT= 13084 LenC2= 2535 LenP2D= 9112. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 2.29D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00269 0.00447 0.01503 0.01610 0.01689 0.02211 0.02230 0.02857 0.02905 0.02912 0.02913 0.03115 0.04041 0.04247 0.05469 0.05486 0.09425 0.09478 0.12882 0.12936 0.15638 0.15960 0.15997 0.16000 0.16001 0.16002 0.16026 0.16077 0.21526 0.21957 0.22001 0.22003 0.22556 0.22717 0.28811 0.32059 0.32491 0.33965 0.34051 0.34147 0.34490 0.35052 0.35147 0.35182 0.35339 0.35425 0.35449 0.35487 0.36262 0.39964 0.57205 0.57715 0.62080 RFO step: Lambda=-1.84530992D-08. 1 2 3 0.00411957 0.00000999 0.00000000 0.00000680 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 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 2.95000 2.85469 2.09938 2.09335 2.86214 2.09840 2.09267 2.58201 2.08341 2.56297 2.08277 2.76695 2.08029 2.07083 2.07381 2.57945 2.08044 2.06921 2.07355 1.97888 1.87769 1.91305 1.91008 1.91903 1.86099 1.97623 1.88056 1.91453 1.90755 1.91800 1.86321 2.18868 2.02441 2.07009 2.19101 2.01631 2.07586 2.16285 2.08097 2.03936 2.12367 2.12204 2.03747 2.17724 2.02871 2.07724 2.12467 2.12001 2.03851 -1.14565 3.02582 1.00383 3.02295 0.91124 -1.11075 1.00595 -1.10576 -3.12776 2.21436 -0.92798 -1.97256 1.16828 0.06605 -3.07629 2.23098 -0.91418 -1.95581 1.18221 0.08342 -3.06175 3.13291 -0.01001 -0.00792 3.13234 3.13314 -0.01415 -0.00477 3.13112 -3.13388 0.00837 0.00901 -3.13192 -3.13984 0.00051 0.00107 3.14142 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -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 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00007 0.00003 0.00004 -0.00011 0.00000 0.00005 -0.00002 0.00000 -0.00002 0.00001 -0.00007 0.00004 -0.00001 0.00002 -0.00003 0.00000 -0.00004 0.00002 0.00034 -0.00035 0.00019 -0.00001 -0.00013 -0.00007 0.00026 -0.00032 0.00005 0.00003 0.00001 -0.00005 -0.00031 0.00038 -0.00007 -0.00011 0.00008 0.00003 0.00010 -0.00007 -0.00003 0.00010 -0.00003 -0.00007 -0.00007 0.00000 0.00006 0.00009 -0.00010 0.00002 0.00113 0.00116 0.00137 0.00118 0.00120 0.00142 0.00135 0.00137 0.00159 0.00405 0.00390 0.00382 0.00367 0.00366 0.00351 -0.00148 -0.00107 -0.00170 -0.00129 -0.00174 -0.00133 -0.00024 -0.00018 -0.00009 -0.00003 0.00051 0.00020 0.00009 -0.00022 0.00038 0.00037 0.00032 0.00031 -0.00008 0.00005 -0.00008 0.00006 -0.00004 0.00005 0.00006 -0.00003 -0.00001 0.00003 -0.00004 0.00005 -0.00001 0.00003 -0.00001 0.00003 0.00000 0.00001 0.00001 0.00002 0.00001 0.00003 0.00000 -0.00007 0.00011 -0.00009 0.00013 -0.00004 -0.00004 -0.00014 0.00014 -0.00015 0.00014 -0.00006 0.00009 0.00006 -0.00009 0.00004 -0.00003 0.00001 0.00001 -0.00002 0.00004 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00002 -0.00003 0.00003 0.00000 0.00064 0.00046 0.00035 0.00045 0.00027 0.00016 0.00048 0.00030 0.00019 0.00150 0.00134 0.00168 0.00153 0.00169 0.00153 -0.00109 -0.00133 -0.00091 -0.00114 -0.00075 -0.00098 -0.00028 -0.00037 -0.00012 -0.00020 -0.00043 0.00024 -0.00018 0.00048 -0.00009 0.00001 -0.00001 0.00009 0.00015 -0.00002 0.00005 -0.00013 -0.00008 -0.00002 0.00009 0.00001 -0.00012 0.00002 0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00004 0.00004 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00002 0.00027 -0.00024 0.00010 0.00011 -0.00016 -0.00010 0.00012 -0.00018 -0.00010 0.00017 -0.00005 0.00004 -0.00025 0.00029 -0.00003 -0.00013 0.00010 0.00004 0.00008 -0.00004 -0.00004 0.00009 -0.00004 -0.00005 -0.00006 0.00002 0.00004 0.00006 -0.00008 0.00001 0.00177 0.00162 0.00172 0.00163 0.00147 0.00158 0.00183 0.00167 0.00178 0.00555 0.00525 0.00551 0.00520 0.00535 0.00505 -0.00257 -0.00240 -0.00261 -0.00244 -0.00249 -0.00232 -0.00052 -0.00055 -0.00021 -0.00023 0.00009 0.00044 -0.00009 0.00026 0.00028 0.00038 0.00030 0.00040 0.00007 0.00003 -0.00003 -0.00007 2.94992 2.85467 2.09947 2.09336 2.86202 2.09843 2.09268 2.58204 2.08339 2.56297 2.08277 2.76690 2.08034 2.07084 2.07384 2.57945 2.08045 2.06920 2.07357 1.97915 1.87745 1.91315 1.91020 1.91887 1.86089 1.97634 1.88038 1.91443 1.90772 1.91795 1.86325 2.18843 2.02469 2.07006 2.19088 2.01641 2.07589 2.16293 2.08093 2.03933 2.12375 2.12200 2.03742 2.17718 2.02872 2.07728 2.12473 2.11994 2.03852 -1.14388 3.02744 1.00555 3.02458 0.91271 -1.10917 1.00778 -1.10410 -3.12598 2.21991 -0.92273 -1.96706 1.17348 0.07141 -3.07124 2.22841 -0.91658 -1.95842 1.17977 0.08093 -3.06406 3.13238 -0.01056 -0.00813 3.13211 3.13323 -0.01371 -0.00486 3.13139 -3.13360 0.00875 0.00932 -3.13152 -3.13977 0.00054 0.00104 3.14136 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000006 0.016362 0.004119 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.931813e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 2 3 9 10 4 11 12 5 13 6 14 7 15 16 17 8 18 19 20 1.5611 1.5106 1.1109 1.1078 1.5146 1.1104 1.1074 1.3663 1.1025 1.3563 1.1022 1.4642 1.1008 1.0958 1.0974 1.365 1.1009 1.095 1.0973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 9 1 1 1 4 4 11 1 1 5 2 2 6 3 3 7 4 4 16 5 5 8 7 7 19 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 3 9 10 9 10 10 4 11 12 11 12 12 5 13 13 6 14 14 7 15 15 16 17 17 8 18 18 19 20 20 113.3817 107.5836 109.6095 109.4397 109.9523 106.627 113.2294 107.7481 109.6944 109.2947 109.8932 106.7542 125.4023 115.9901 118.6076 125.5357 115.5261 118.9379 123.9221 119.2308 116.847 121.6771 121.584 116.7382 124.7465 116.2363 119.0171 121.7344 121.4678 116.7977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 9 9 9 10 10 10 2 2 9 9 10 10 1 1 11 11 12 12 1 1 13 13 2 2 14 14 3 3 15 15 5 5 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 4 11 12 4 11 12 4 11 12 5 13 5 13 5 13 6 14 6 14 6 14 7 15 7 15 16 17 16 17 8 18 8 18 19 20 19 -65.6409 173.3669 57.5152 173.2025 52.2103 -63.6413 57.6366 -63.3556 -179.2073 126.8735 -53.1693 -113.0196 66.9376 3.7845 -176.2583 127.8259 -52.3788 -112.0597 67.7356 4.7795 -175.4252 179.5024 -0.5737 -0.4538 179.4701 179.5157 -0.8108 -0.2733 179.4002 -179.558 0.4798 0.5164 -179.4458 -179.8998 0.0291 0.0614 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:8,6,7,4,5,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:20CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s7;s1;s1;s2;s2;s3;s4;s5;s6;s6;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.532226 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0.07557 -0.02305 -0.07861 -0.05807 -0.09537 0.07226 -0.00241 -0.06944 -0.00284 0.02258 -0.05552 -0.04543 -0.05856 0.05069 0.01145 -0.08275 0.01859 -0.01764 0.02261 0.00947 0.05369 0.00399 -0.00799 0.04079 -0.04296 -0.04220 -0.11925 -0.02558 -0.07799 -0.05762 0.06222 0.01705 -0.05572 -0.02695 -0.04212 0.17748 0.19695 -0.06823 -0.22374 -0.11236 0.03669 0.05140 -0.26038 0.39193 -0.00319 0.86536 -0.87189 -0.37198 -0.18772 0.18271 -0.35617 0.46906 0.11612 0.02307 -0.00799 -0.00452 0.00149 -0.00219 0.00182 -0.00298 0.00485 -0.00038 0.00043 0.00021 0.00061 0.00035 0.00260 0.00094 0.00024 0.00039 0.00632 0.00687 -0.01188 -0.02474 0.05564 0.02901 -0.04416 -0.00309 0.03804 0.00519 -0.05455 -0.01579 0.05275 -0.09055 0.00992 0.10929 -0.02178 0.07333 -0.01536 0.00425 0.00179 -0.00719 -0.01028 0.01053 0.09279 0.52201 -0.50816 0.07543 0.01388 -0.08009 -0.50632 -0.00204 0.03059 0.18503 0.57808 -0.17427 -0.69867 -0.72791 -1.12678 0.71040 -0.07438 -0.85064 -0.10811 0.24718 -0.44558 -0.37268 -0.82849 0.24853 0.50061 -0.81617 0.18606 -0.06201 0.72564 0.33150 0.43897 0.71611 0.07250 0.20459 -1.65723 0.83050 -1.61554 -0.77377 0.28823 1.05061 0.55994 -1.27517 -1.02560 -0.59634 0.12454 -0.40315 -0.51338 -0.16019 0.71740 0.45526 -0.00801 -0.13752 0.46182 -0.59376 0.08214 -2.06348 1.91640 0.60867 -0.00614 -0.84720 1.52271 -2.10608 -0.59459 -0.08018 0.01408 -0.02718 0.02418 -0.01061 -0.00843 0.02491 -0.09128 1 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.17425 0.81421 0.72738 0.63956 0.86686 0.90264 0.91846 0.08153 0.16834 0.19152 1.17426 0.81422 0.72963 0.63342 0.88215 0.88304 0.92153 0.13078 0.10896 0.19475 1.17444 0.81408 0.75949 0.46889 0.88776 0.77940 0.92391 0.05485 0.17649 0.10873 1.17448 0.81416 0.76475 0.42083 0.74180 0.91228 0.92816 0.22210 -0.03902 0.07559 1.17440 0.81405 0.76434 0.46280 0.89808 0.80077 0.92801 0.07169 0.19810 0.10832 1.17443 0.81428 0.75689 0.56087 0.76009 0.93900 0.92987 0.28590 0.16291 0.20686 1.17444 0.81411 0.76942 0.41383 0.89577 0.78363 0.93528 0.04364 0.18498 0.06988 1.17440 0.81426 0.75479 0.57847 0.90498 0.79253 0.93396 0.18023 0.26803 0.20579 0.51593 0.26819 0.51786 0.27171 0.51617 0.26898 0.51721 0.27304 0.52110 0.25320 0.52133 0.26188 0.52079 0.24685 0.51836 0.26341 0.51863 0.26050 0.52130 0.25400 0.51807 0.26729 0.51824 0.26120 0.5749 0.6197 -0.0120 0.8454 -52.3675 -50.8076 -44.9645 3.0908 -0.1447 0.3786 -2.9876 -1.4277 4.4154 3.0908 -0.1447 0.3786 -16.2690 0.2807 -0.4601 7.2743 -2.7698 -1.2866 -2.6933 -0.3561 0.0729 -1.4012 -1562.7922 -388.1373 -124.9763 57.8331 6.4538 -19.2127 -6.2121 2.7025 -1.4413 -323.3511 -252.2625 -88.5773 7.4195 5.1301 -3.7248 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:8,6,7,4,5,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:20CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s7;s1;s1;s2;s2;s3;s4;s5;s6;s6;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.561073 0.000000 1.510634 2.567236 0.000000 2.568264 1.514580 3.142299 0.000000 2.557412 3.707415 1.366341 3.917596 0.000000 3.706185 2.553666 3.925159 1.356263 4.647829 0.000000 3.916550 4.931195 2.498744 5.014127 1.464206 5.459658 0.000000 5.064324 6.126814 3.756958 6.058992 2.507050 6.487232 1.364986 0.000000 1.110945 2.172322 2.152510 3.493737 3.223268 4.599215 4.496611 5.657665 0.000000 1.107755 2.196542 2.156665 2.805912 2.682104 4.090522 4.144785 5.080371 1.779213 0.000000 2.174126 1.110427 3.492798 2.153705 4.600947 3.211388 5.911891 7.072196 2.421457 2.525182 0.000000 2.197369 1.107391 2.806560 2.159093 4.095577 2.681879 5.118014 6.412439 2.525963 3.109583 1.779976 0.000000 2.226470 2.856931 1.102491 3.500658 2.127183 3.985396 2.722595 4.084916 2.617696 3.122657 3.842507 2.651109 0.000000 2.844712 2.224270 3.484702 1.102155 3.957023 2.121499 5.126798 5.994369 3.831177 2.636328 2.617353 3.120538 4.107815 0.000000 2.792216 4.013120 2.132548 4.106493 1.100844 4.999665 2.193541 2.742888 3.482868 2.454594 4.750104 4.642659 3.103692 3.849507 0.000000 4.587368 3.548925 4.709742 2.145053 5.203196 1.095837 5.900631 6.768562 5.554809 4.804555 4.137105 3.774184 4.837414 2.465222 5.449802 0.000000 4.053454 2.827073 4.154141 2.145423 5.036013 1.097414 5.715462 6.842150 4.794016 4.674082 3.506095 2.498314 3.920529 3.111352 5.578695 1.867431 0.000000 4.227603 5.069727 2.717357 5.230347 2.186584 5.488955 1.100920 2.129104 4.719593 4.705156 6.105809 5.015757 2.475053 5.554869 3.142057 5.991246 5.533396 0.000000 6.037872 7.040272 4.650294 6.943850 3.501241 7.233310 2.152780 1.094978 6.598706 6.133755 8.027089 7.222776 4.792946 6.941203 3.833673 7.466954 7.500593 2.475150 0.000000 5.240481 6.370487 4.145883 6.235766 2.785152 6.791652 2.151958 1.097275 5.860707 5.020069 7.226001 6.825383 4.708994 5.978169 2.565713 7.004956 7.296150 3.116831 1.867179 0.000000 3.6233145 0.8451614 0.7353153 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= 103 103 103 103 103 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 2628 NPrTT= 13084 LenC2= 2517 LenP2D= 8990. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 2.53D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 103 103 103 103 103 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -311.332269997193 -311.409445523830 -0.077175526637 -311.530109038408 -0.120663514578 -311.529272216532 0.000836821877 -311.530879326655 -0.001607110123 -311.530978649033 -0.000099322378 -311.530989221810 -0.000010572777 -311.530990901779 -0.000001679970 -311.530974133942 0.000016767838 -311.530974277116 -0.000000143174 -311.530974276170 0.000000000947 -311.530974356853 -0.000000080683 -311.530974359068 -0.000000002215 -311.530974359303 -0.000000000235 -311.530974359319 -0.000000000016 -311.530974359325 -0.000000000006 -311.530974359 16 3.102469645093e+02 -1.384110214736e+03 4.314091730714e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15910171. IVT= 52286 IEndB= 52286 NGot= 402653184 MDV= 387692369 LenX= 387692369 LenY= 387681112 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.26186995e-01 2.43793053e-01 -4.71209657e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.006270337 0.002618071 -0.001694624 0.005570869 -0.001268749 0.001002443 0.017161774 0.011151209 0.000716192 0.001482840 0.009966827 -0.000570461 -0.008643211 -0.004089642 0.002012849 0.001724167 -0.012520517 -0.002832401 0.009568386 0.004496807 -0.005344591 -0.020593538 -0.009561750 0.006097285 0.002851211 0.008702038 -0.002369701 -0.002663124 -0.000393966 0.006004437 0.006014756 0.006271928 0.002979623 0.001165351 -0.002293785 -0.005897392 0.000383224 -0.001866063 -0.008567217 -0.002323583 0.001299452 0.009461209 -0.000535726 0.000483379 0.008483699 0.000286538 -0.008486963 0.000599212 0.001004233 -0.001008292 -0.008242357 0.002165261 -0.000010004 -0.008957901 -0.007168914 -0.003773237 -0.000518130 -0.001180178 0.000283256 0.007637826 0.020593538 0.006348199 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -311.536390519466 -311.536408453435 -0.000017933970 -311.536408426498 0.000000026937 -311.536408502570 -0.000000076072 -311.536408520657 -0.000000018087 -311.536408521926 -0.000000001269 -311.536408522189 -0.000000000263 -311.536408522194 -0.000000000005 -311.536408522198 -0.000000000004 -311.536408522 9 3.097379288067e+02 -1.368967242557e+03 4.241200254110e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15907859. IVT= 52286 IEndB= 52286 NGot= 402653184 MDV= 387692369 LenX= 387692369 LenY= 387681112 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 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 -9.904142 -9.902827 -9.902391 -9.902276 -9.901584 -9.899476 -9.889762 -9.887512 -0.740131 -0.714726 -0.677612 -0.636002 -0.572973 -0.514161 -0.495707 -0.489258 -0.421284 -0.413941 -0.392028 -0.385770 -0.368118 -0.345689 -0.330994 -0.319656 -0.306441 -0.294016 -0.290556 -0.274803 -0.220575 -0.192400 -0.053699 -0.019478 0.033246 0.091960 0.107704 0.112124 0.119763 0.130140 0.136511 0.144734 0.149686 0.158878 0.170047 0.180473 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1.264748 0.983592 1.283028 1.370286 1.281145 1.237877 1.202332 1.316039 1.608018 1.591695 1.623409 1.404004 1.777387 1.753186 1.718117 1.710102 2.022331 1.483797 1.526929 1.773882 2.583070 1.990935 1.970758 2.553806 2.502772 2.213732 2.727862 1.927404 2.684556 2.980815 3.017753 3.010760 3.058519 3.037410 3.053423 2.757766 2.588600 2.648573 2.591912 2.619895 2.605449 2.615939 2.678109 2.725916 2.763037 2.813668 2.710793 57.404849 57.397652 57.396664 57.406608 57.386914 57.396976 57.393061 57.392428 3.097379288067D+02 PT459.500S 2017-07-27T11:22:28.000+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 C C C C C C C C H H H H H H H H H H H H -0.484763 -0.472742 -0.148035 -0.015140 -0.220548 -0.591089 -0.084987 -0.607436 0.215877 0.210425 0.214847 0.209751 0.225696 0.216787 0.232364 0.218229 0.220865 0.224699 0.214634 0.220567 0.00000 -9.89948 -9.88976 -9.88751 -0.74013 -0.71473 -0.67761 -0.63600 -0.57297 -0.51416 -0.49571 -0.48926 -0.42128 -0.41394 -0.39203 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103 104 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 -9.90414 -9.90283 -9.90239 -9.90228 -9.90158 -9.89948 -9.88976 -9.88751 -0.74013 -0.71473 -0.67761 -0.63600 -0.57297 -0.51416 -0.49571 -0.48926 -0.42128 -0.41394 -0.39203 -0.38577 -0.36812 -0.34569 -0.33099 -0.31966 -0.30644 -0.29402 -0.29056 -0.27480 -0.22057 -0.19240 -0.05370 -0.01948 0.03325 0.09196 0.10770 0.11212 0.11976 0.13014 0.13651 0.14473 0.14969 0.15888 0.17005 0.18047 0.19026 0.19585 0.22560 0.23160 0.25394 0.26383 0.27190 0.28557 0.29401 0.30358 0.30830 0.31560 0.31797 0.33459 0.34795 0.36710 0.37327 0.38052 0.38649 0.41896 0.42392 0.44785 0.45902 0.47333 0.48879 0.50029 0.54415 0.55125 0.57695 0.60263 0.62056 0.65426 0.70991 0.79553 0.84811 0.85836 0.89148 0.90727 0.95918 0.99202 1.02681 1.07166 1.08933 1.11459 1.17654 1.18533 1.22929 1.26248 1.30423 1.34273 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-0.02735 -0.36870 -0.92872 -0.91667 0.03872 -0.50724 -0.51220 -0.18252 0.69569 0.42169 -0.05229 -0.25989 0.20694 -0.69186 0.06230 -2.14741 1.82801 0.56816 -0.09032 -0.74167 1.87370 -1.52200 0.05500 -0.07618 0.01527 0.02625 0.01886 -0.00070 -0.03189 0.01912 -0.09288 1 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.17429 0.81423 0.72535 0.65611 0.85624 0.89698 0.91173 0.08440 0.17125 0.18454 1.17430 0.81424 0.72752 0.65131 0.87071 0.87746 0.91371 0.13443 0.11279 0.18696 1.17448 0.81412 0.75971 0.47881 0.88477 0.76919 0.91387 0.03804 0.18878 0.10442 1.17452 0.81419 0.76468 0.43230 0.74423 0.90051 0.91570 0.21518 -0.03822 0.07452 1.17445 0.81409 0.76197 0.49019 0.89185 0.78954 0.91800 0.06794 0.21000 0.11171 1.17446 0.81431 0.75508 0.58016 0.76196 0.92714 0.91983 0.28402 0.16365 0.20566 1.17449 0.81416 0.76808 0.43775 0.89046 0.77140 0.92325 0.03333 0.19539 0.06545 1.17444 0.81430 0.75396 0.59395 0.90129 0.78085 0.92381 0.17242 0.27618 0.20160 0.50953 0.27940 0.51308 0.28000 0.51018 0.27992 0.51276 0.28092 0.51481 0.27230 0.51499 0.27962 0.51472 0.26128 0.51315 0.27206 0.51301 0.27301 0.51512 0.27191 0.51304 0.27376 0.51281 0.27369 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C C C C H H H H H H H H H H H H -0.475123 -0.463430 -0.126182 0.002391 -0.229740 -0.586279 -0.073750 -0.592825 0.211067 0.206923 0.209898 0.206315 0.212897 0.205386 0.224001 0.214785 0.213983 0.212973 0.213208 0.213500 0.00000 2.31241632e-01 2.48049151e-01 -3.32802303e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5878 0.6305 -0.0085 0.8620 -52.2036 -51.0128 -45.3449 2.9198 -0.5354 0.6237 -2.6832 -1.4923 4.1755 2.9198 -0.5354 0.6237 -19.6701 0.1018 -0.6536 10.0342 -4.8163 -1.5400 -2.7292 -0.4955 0.1265 -1.5662 -1734.3114 -379.4772 -125.1112 82.5615 3.4491 -0.6266 -8.8326 5.8508 -3.3332 -348.2107 -280.2584 -88.4865 8.9706 6.9383 2.4499 0 -311.5364085 2.857E-9 1.068E-5 -1.9948949,-1.1095154,3.1044104,2.1708073,-0.3980748,0.4637138 C01 [X(C8H12)] 0.2312416 0.2480492 -0.003328 @ -0.000033087 -0.000003957 -0.000008790 0.000034145 -0.000020293 -0.000001366 0.000027189 0.000004703 -0.000001901 -0.000007154 0.000010605 -0.000002882 -0.000016195 0.000009797 -0.000002328 -0.000029045 -0.000005870 -0.000000092 -0.000000380 0.000011653 0.000000783 -0.000004367 0.000005581 -0.000009043 0.000006973 0.000009339 0.000014914 0.000004204 -0.000011260 0.000005986 -0.000011172 0.000004966 0.000011529 0.000002832 0.000000692 0.000002002 0.000001198 -0.000014022 0.000002610 0.000015158 -0.000004025 0.000004320 0.000002286 -0.000004514 0.000004740 -0.000000576 -0.000006809 -0.000008012 0.000006801 0.000000300 -0.000004000 0.000003121 0.000004970 -0.000004861 -0.000001804 0.000005319 -0.000003343 -0.000000126 0.000002824 -0.000000266 96.0856 AuxInfo=1/0/N:8,6,7,4,5,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:20CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s7;s1;s1;s2;s2;s3;s4;s5;s6;s6;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000101945 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H12)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 96.0856 0 1 AuxInfo=1/0/N:8,6,7,4,5,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:20CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s7;s1;s1;s2;s2;s3;s4;s5;s6;s6;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4675.inp" -scrdir="/scratch/" chk=000101945-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000101945 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 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 (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| 0.000066 0.000022 0.080556 0.025278 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.255142e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 323.5728806692 104 240 104 30 30 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 20 20 20 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 96.0856 AuxInfo=1/0/N:8,6,7,4,5,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:20CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s7;s1;s1;s2;s2;s3;s4;s5;s6;s6;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.561072 0.000000 1.510634 2.567236 0.000000 2.568264 1.514581 3.142299 0.000000 2.557412 3.707415 1.366340 3.917597 0.000000 3.706185 2.553667 3.925160 1.356263 4.647830 0.000000 3.916549 4.931195 2.498744 5.014127 1.464206 5.459658 0.000000 5.064324 6.126814 3.756957 6.058991 2.507050 6.487232 1.364985 0.000000 1.110946 2.172321 2.152509 3.493737 3.223268 4.599215 4.496611 5.657665 0.000000 1.107756 2.196542 2.156665 2.805913 2.682104 4.090522 4.144785 5.080371 1.779214 0.000000 2.174126 1.110426 3.492798 2.153705 4.600947 3.211388 5.911891 7.072196 2.421457 2.525183 0.000000 2.197369 1.107392 2.806561 2.159094 4.095578 2.681880 5.118014 6.412439 2.525963 3.109583 1.779976 0.000000 2.226469 2.856930 1.102491 3.500658 2.127183 3.985397 2.722596 4.084916 2.617696 3.122657 3.842507 2.651109 0.000000 2.844712 2.224271 3.484703 1.102155 3.957024 2.121499 5.126798 5.994369 3.831177 2.636328 2.617352 3.120539 4.107816 0.000000 2.792216 4.013119 2.132548 4.106492 1.100844 4.999665 2.193541 2.742888 3.482867 2.454594 4.750103 4.642659 3.103692 3.849507 0.000000 4.587368 3.548926 4.709742 2.145053 5.203197 1.095837 5.900632 6.768562 5.554810 4.804556 4.137105 3.774184 4.837415 2.465223 5.449802 0.000000 4.053453 2.827073 4.154142 2.145423 5.036014 1.097414 5.715462 6.842150 4.794016 4.674082 3.506094 2.498314 3.920530 3.111352 5.578695 1.867431 0.000000 4.227602 5.069726 2.717357 5.230347 2.186583 5.488955 1.100920 2.129103 4.719592 4.705156 6.105808 5.015757 2.475053 5.554869 3.142057 5.991246 5.533396 0.000000 6.037872 7.040271 4.650293 6.943850 3.501241 7.233310 2.152780 1.094978 6.598705 6.133755 8.027089 7.222775 4.792946 6.941203 3.833673 7.466954 7.500594 2.475149 0.000000 5.240482 6.370487 4.145883 6.235767 2.785152 6.791653 2.151958 1.097275 5.860706 5.020069 7.226001 6.825383 4.708994 5.978170 2.565714 7.004957 7.296150 3.116831 1.867178 0.000000 C8H12 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 96.0856 AuxInfo=1/0/N:8,6,7,4,5,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:20CCC3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s7;s1;s1;s2;s2;s3;s4;s5;s6;s6;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 3.6233141 0.8451614 0.7353153 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= 2628 NPrTT= 13084 LenC2= 2517 LenP2D= 8990. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 2.53D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 103 103 103 103 103 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -311.355889105475 -311.425847893514 -0.069958788039 -311.535776190385 -0.109928296871 -311.535428493423 0.000347696962 -311.536199151234 -0.000770657811 -311.536320367538 -0.000121216304 -311.536327538461 -0.000007170923 -311.536329157785 -0.000001619324 -311.536400228408 -0.000071070624 -311.536400404315 -0.000000175907 -311.536400372822 0.000000031493 -311.536400457635 -0.000000084813 -311.536400458183 -0.000000000549 -311.536400458318 -0.000000000135 -311.536400458339 -0.000000000021 -311.536400458341 -0.000000000002 -311.536400458 16 3.097379926414e+02 -1.368967373012e+03 4.241200992433e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=15908035. IVT= 52462 IEndB= 52462 NGot= 939524096 MDV= 924563105 LenX= 924563105 LenY= 924551848 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= 5460 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=15904598. 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 3.52D-15 1.59D-09 XBig12= 2.87D+02 1.56D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.52D-15 1.59D-09 XBig12= 6.51D+01 1.70D+00. 60 vectors produced by pass 2 Test12= 3.52D-15 1.59D-09 XBig12= 2.82D-01 6.03D-02. 60 vectors produced by pass 3 Test12= 3.52D-15 1.59D-09 XBig12= 4.06D-05 7.25D-04. 25 vectors produced by pass 4 Test12= 3.52D-15 1.59D-09 XBig12= 1.58D-09 3.76D-06. 2 vectors produced by pass 5 Test12= 3.52D-15 1.59D-09 XBig12= 4.21D-14 2.04D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 267 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 123.104 -16.887 80.290 14.471 2.810 72.411 219.443 -49.836 141.335 48.721 3.310 132.287 (Enter /mnt/data/applications/G09/g09/l716.exe) PT398.500S 2017-07-27T11:24:44.000+02:00 -9.90414 -9.90283 -9.90238 -9.90228 -9.90158 -9.89948 -9.88976 -9.88750 -0.74013 -0.71473 -0.67761 -0.63600 -0.57297 -0.51416 -0.49571 -0.48926 -0.42128 -0.41394 -0.39203 -0.38577 -0.36812 -0.34569 -0.33099 -0.31965 -0.30644 -0.29402 -0.29056 -0.27480 -0.22057 -0.19240 -0.05370 -0.01948 0.03325 0.09196 0.10770 0.11213 0.11977 0.13014 0.13652 0.14474 0.14969 0.15888 0.17005 0.18047 0.19026 0.19585 0.22560 0.23160 0.25394 0.26386 0.27191 0.28557 0.29402 0.30360 0.30830 0.31562 0.31798 0.33459 0.34796 0.36710 0.37327 0.38053 0.38649 0.41898 0.42394 0.44785 0.45902 0.47333 0.48877 0.50029 0.54415 0.55125 0.57696 0.60264 0.62057 0.65426 0.70991 0.79553 0.84811 0.85836 0.89148 0.90727 0.95919 0.99202 1.02681 1.07166 1.08934 1.11460 1.17654 1.18533 1.22929 1.26248 1.30424 1.34273 1.37513 1.37825 22.33986 22.40690 22.49229 22.57977 22.65381 22.68793 22.69025 22.74314 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 C C C C C C C C H H H H H H H H H H H H -0.475076 -0.463443 -0.126168 0.002394 -0.229760 -0.586280 -0.073738 -0.592826 0.211060 0.206910 0.209898 0.206313 0.212876 0.205400 0.224007 0.214785 0.213977 0.212963 0.213209 0.213501 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 C C C C C C C C -0.057106 -0.047232 0.086708 0.207793 -0.005753 -0.157519 0.139225 -0.166116 0.00000 2.27356056e-01 -2.51325164e-01 1.16326986e-02 1.23103686e+02 -1.68867362e+01 8.02902746e+01 1.44706256e+01 2.80955421e+00 7.24107485e+01 -17.0078 -4.4248 0.0003 0.0003 0.0005 13.2556 35.7255 70.2687 78.7762 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 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 34.3766 70.2442 78.6475 144.5827 168.6242 229.3566 276.2061 360.7009 425.9824 438.8799 496.3548 623.7494 645.3977 802.9576 853.8611 887.0511 925.0562 931.3394 942.0210 955.7508 959.4781 995.4372 1015.2158 1017.6760 1039.8932 1124.8290 1188.2543 1198.6209 1214.3245 1264.9601 1279.0709 1286.5689 1298.4781 1316.2991 1331.9507 1426.2377 1430.5861 1455.1855 1459.7975 1615.8271 1660.6038 1668.2700 2951.7561 2966.5074 3016.3454 3033.5034 3070.4866 3073.6941 3079.7760 3090.8088 3091.2569 3097.9813 3194.4446 3203.2546 2.9013 2.1948 2.0202 2.6232 3.0017 2.1328 2.1770 2.1098 2.2888 2.3411 2.5487 1.4451 1.3746 1.8052 1.8889 1.5894 1.3136 1.6446 1.3751 1.2638 1.4246 1.2233 1.2353 1.8738 1.6061 2.1060 2.0366 1.1764 1.5348 1.2812 1.3920 1.2155 1.2494 1.3069 1.4112 1.1797 1.2503 1.0898 1.1142 4.2543 4.7774 5.8518 1.0615 1.0626 1.0979 1.0970 1.0910 1.0789 1.0835 1.0754 1.0763 1.0813 1.1144 1.1143 0.0020 0.0064 0.0074 0.0323 0.0503 0.0661 0.0979 0.1617 0.2447 0.2657 0.3700 0.3313 0.3374 0.6858 0.8114 0.7368 0.6623 0.8405 0.7190 0.6802 0.7727 0.7142 0.7502 1.1434 1.0233 1.5699 1.6942 0.9958 1.3334 1.2079 1.3418 1.1854 1.2411 1.3341 1.4751 1.4139 1.5076 1.3596 1.3990 6.5444 7.7620 9.5957 5.4490 5.5094 5.8856 5.9478 6.0603 6.0057 6.0551 6.0526 6.0599 6.1144 6.7002 6.7363 0.0283 0.0807 0.0524 1.3503 0.7051 1.0277 1.0456 0.2998 0.5664 1.6779 1.3022 15.3008 2.4921 7.4250 1.9112 5.4384 45.2858 12.4386 90.0634 40.0936 10.9493 11.1681 56.0904 3.2600 20.0796 1.8048 0.4387 0.0799 3.1837 0.2505 1.0590 0.7904 2.1461 0.4287 2.0795 7.3946 2.9656 21.6450 3.5551 9.7044 14.6484 18.7722 19.4987 76.0304 6.7008 31.5148 6.3069 39.9233 0.8230 43.5521 11.4779 11.4311 28.3198 26.5637 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.04 0.08 -0.01 0.01 -0.01 -0.02 0.00 0.16 -0.04 0.08 0.01 0.03 -0.08 -0.02 0.00 0.24 -0.06 0.05 -0.06 0.03 -0.02 -0.15 -0.17 0.02 -0.10 0.08 0.01 -0.04 0.05 -0.01 -0.04 -0.04 -0.07 0.04 -0.06 -0.03 0.09 0.36 -0.08 -0.01 0.08 0.05 -0.17 -0.22 0.04 0.29 -0.04 0.09 0.34 -0.12 0.03 0.04 0.25 -0.07 -0.13 -0.13 0.00 -0.26 -0.40 0.06 -0.01 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