Gaussian 09 GINC-KIMIK2073 CBGUSER 000200164 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 136.0618 -2 1 AuxInfo=1/0/N:5,6,7,8,9,10,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8,9,10)/CRV:5.3,6.3,7.1,8.1,9.1,10.1/rA:18O1O1O1O1CCCCC3C3HHHHHHHH/rB:;;;;s5;s5;s6;s1s3s7;s2s4s8;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30307.inp" -scrdir="/scratch/" chk=000200164.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 000200164 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 10 9 10 6 7 11 12 8 13 14 9 15 16 10 17 18 1.2551 1.2551 1.2486 1.2486 1.5381 1.5292 1.1052 1.1078 1.5292 1.1052 1.1078 1.5522 1.1015 1.1014 1.5522 1.1014 1.1015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 11 5 5 5 8 8 13 5 5 5 9 9 15 6 6 6 10 10 17 1 1 3 2 2 4 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 7 11 12 11 12 12 8 13 14 13 14 14 9 15 16 15 16 16 10 17 18 17 18 18 3 7 7 4 8 8 112.3744 110.1312 110.5751 109.4045 108.8222 105.2792 112.3745 110.1312 110.5749 109.4042 108.8211 105.2809 113.2336 110.5044 110.8751 107.2209 108.248 106.4614 113.232 110.875 110.5049 108.2481 107.2202 106.4634 125.7349 115.308 118.9312 125.7353 115.3081 118.9307 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 11 11 11 12 12 12 6 6 6 11 11 11 12 12 12 5 5 5 13 13 13 14 14 14 5 5 15 15 16 16 6 6 17 17 18 18 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 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 8 13 14 8 13 14 8 13 14 9 15 16 9 15 16 9 15 16 10 17 18 10 17 18 10 17 18 1 3 1 3 1 3 2 4 2 4 2 4 -177.8601 -55.6143 60.3253 -55.6139 66.6319 -177.4285 60.3238 -177.4304 -61.4908 -177.8671 -57.5675 60.234 59.4761 179.7756 -62.4229 -55.0587 65.2409 -176.9576 -177.8689 60.2334 -57.5709 59.4745 -62.4233 179.7725 -55.0614 -176.9592 65.2365 -148.2494 33.4957 89.6002 -88.6547 -24.8922 156.8529 -148.2383 33.5087 -24.8823 156.8646 89.6122 -88.6409 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 96 108 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 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2926 NPrTT= 15112 LenC2= 2677 LenP2D= 9545. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 2.74D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00158 0.00230 0.00246 0.00329 0.00379 0.03277 0.03313 0.03464 0.03602 0.04731 0.04764 0.05126 0.05218 0.06449 0.06823 0.08424 0.08626 0.09897 0.09942 0.11885 0.12416 0.13392 0.13412 0.17207 0.21715 0.21880 0.22041 0.22672 0.24487 0.25000 0.25007 0.26671 0.27481 0.28904 0.29491 0.30189 0.31785 0.32838 0.32923 0.33111 0.33210 0.33526 0.33554 0.34220 0.48422 0.81211 0.81374 0.83775 RFO step: Lambda=-2.51014176D-07. 1 2 3 0.00217943 0.00000339 0.00000000 0.00000248 0.00000050 0.00000050 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 D38 D39 2.47233 2.47233 2.46611 2.46613 2.93292 2.92314 2.10120 2.09428 2.92330 2.10113 2.09425 2.97639 2.10510 2.09528 2.97634 2.09530 2.10502 1.99484 1.91079 1.92875 1.90084 1.88078 1.84128 1.99420 1.91098 1.92897 1.90124 1.88043 1.84154 2.02249 1.89338 1.93604 1.86490 1.88522 1.85332 2.02264 1.93614 1.89278 1.88510 1.86522 1.85350 2.21880 2.01825 2.04553 2.21881 2.01825 2.04552 -3.07454 -0.93682 1.08448 -0.93703 1.20069 -3.06120 1.08372 -3.06175 -1.04045 -3.04246 -0.94589 1.08332 1.09781 -3.08880 -1.05960 -0.89141 1.20517 -3.04881 -3.04128 1.08447 -0.94465 1.09889 -1.05854 -3.08767 -0.89064 -3.04808 1.20599 -2.63120 0.54502 1.54005 -1.56692 -0.44751 2.72870 -2.63038 0.54587 -0.44655 2.72969 1.54131 -1.56563 -0.00014 -0.00013 -0.00020 -0.00020 -0.00006 0.00000 0.00002 0.00002 0.00001 0.00002 0.00002 0.00005 0.00000 0.00004 0.00004 0.00004 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00005 0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00006 0.00007 -0.00001 -0.00006 0.00007 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00018 -0.00018 -0.00014 -0.00014 -0.00014 -0.00006 -0.00005 0.00003 -0.00004 -0.00005 0.00003 -0.00008 -0.00020 0.00008 -0.00009 0.00007 -0.00021 -0.00001 -0.00003 0.00013 -0.00014 0.00002 0.00004 -0.00010 -0.00001 0.00015 -0.00014 0.00005 0.00006 -0.00001 -0.00010 -0.00001 0.00017 0.00017 -0.00024 0.00002 -0.00004 -0.00015 0.00017 0.00019 -0.00020 -0.00014 -0.00013 0.00028 -0.00014 -0.00014 0.00029 0.00128 0.00102 0.00117 0.00106 0.00080 0.00096 0.00116 0.00091 0.00106 0.00108 0.00123 0.00087 0.00124 0.00139 0.00103 0.00125 0.00140 0.00104 0.00115 0.00094 0.00129 0.00134 0.00112 0.00148 0.00131 0.00110 0.00145 -0.00112 -0.00116 -0.00112 -0.00115 -0.00101 -0.00104 -0.00108 -0.00111 -0.00099 -0.00101 -0.00104 -0.00107 -0.00007 -0.00007 -0.00019 -0.00019 -0.00005 0.00010 0.00009 -0.00001 0.00014 0.00009 -0.00002 0.00007 0.00014 0.00002 0.00005 0.00001 0.00014 -0.00003 0.00005 0.00002 0.00021 -0.00019 -0.00005 -0.00009 0.00006 0.00005 0.00022 -0.00020 -0.00003 0.00004 0.00034 -0.00004 0.00000 -0.00030 -0.00004 0.00005 -0.00010 0.00031 -0.00027 0.00002 -0.00001 0.00015 -0.00019 0.00003 0.00014 -0.00018 0.00003 -0.00018 0.00009 0.00011 0.00010 0.00037 0.00039 0.00008 0.00035 0.00037 0.00067 0.00095 0.00108 0.00048 0.00076 0.00088 0.00053 0.00081 0.00094 0.00071 0.00112 0.00100 0.00052 0.00094 0.00082 0.00055 0.00097 0.00085 -0.00296 -0.00281 -0.00342 -0.00326 -0.00323 -0.00308 -0.00280 -0.00265 -0.00311 -0.00297 -0.00324 -0.00310 -0.00026 -0.00025 -0.00034 -0.00033 -0.00020 0.00004 0.00004 0.00002 0.00010 0.00004 0.00001 0.00000 -0.00005 0.00009 -0.00004 0.00008 -0.00007 -0.00005 0.00001 0.00016 0.00007 -0.00018 -0.00001 -0.00019 0.00005 0.00020 0.00008 -0.00015 0.00003 0.00003 0.00024 -0.00006 0.00017 -0.00013 -0.00028 0.00007 -0.00014 0.00016 -0.00010 0.00021 -0.00021 0.00001 -0.00032 0.00031 0.00000 -0.00032 0.00032 0.00110 0.00110 0.00128 0.00116 0.00117 0.00135 0.00125 0.00125 0.00143 0.00175 0.00218 0.00195 0.00172 0.00214 0.00191 0.00179 0.00221 0.00198 0.00186 0.00206 0.00230 0.00186 0.00206 0.00230 0.00187 0.00207 0.00231 -0.00408 -0.00396 -0.00454 -0.00442 -0.00424 -0.00412 -0.00388 -0.00377 -0.00410 -0.00399 -0.00429 -0.00417 2.47207 2.47208 2.46577 2.46579 2.93273 2.92318 2.10125 2.09430 2.92341 2.10118 2.09426 2.97639 2.10504 2.09537 2.97629 2.09538 2.10495 1.99479 1.91081 1.92891 1.90091 1.88060 1.84127 1.99401 1.91103 1.92916 1.90132 1.88027 1.84157 2.02252 1.89362 1.93598 1.86508 1.88509 1.85304 2.02270 1.93600 1.89294 1.88500 1.86543 1.85328 2.21881 2.01793 2.04584 2.21881 2.01793 2.04584 -3.07344 -0.93572 1.08577 -0.93587 1.20185 -3.05985 1.08497 -3.06049 -1.03901 -3.04071 -0.94371 1.08526 1.09952 -3.08666 -1.05769 -0.88962 1.20738 -3.04683 -3.03942 1.08653 -0.94236 1.10075 -1.05648 -3.08536 -0.88877 -3.04601 1.20829 -2.63528 0.54106 1.53551 -1.57134 -0.45175 2.72459 -2.63426 0.54210 -0.45065 2.72571 1.53702 -1.56980 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000200 0.000042 0.009589 0.002179 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.801009e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 10 9 10 6 7 11 12 8 13 14 9 15 16 10 17 18 1.3083 1.3083 1.305 1.305 1.552 1.5469 1.1119 1.1082 1.5469 1.1119 1.1082 1.575 1.114 1.1088 1.575 1.1088 1.1139 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 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 6 6 6 7 7 11 5 5 5 8 8 13 5 5 5 9 9 15 6 6 6 10 10 17 1 1 3 2 2 4 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 7 11 12 11 12 12 8 13 14 13 14 14 9 15 16 15 16 16 10 17 18 17 18 18 3 7 7 4 8 8 114.2961 109.4803 110.5092 108.9103 107.7609 105.4978 114.2594 109.4908 110.5217 108.9333 107.7405 105.5127 115.8802 108.4828 110.927 106.8511 108.0151 106.1873 115.8886 110.9328 108.4485 108.0081 106.869 106.1975 127.1278 115.6371 117.2005 127.1285 115.6372 117.1996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 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 7 7 7 11 11 11 12 12 12 6 6 6 11 11 11 12 12 12 5 5 5 13 13 13 14 14 14 5 5 15 15 16 16 6 6 17 17 18 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 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 8 13 14 8 13 14 8 13 14 9 15 16 9 15 16 9 15 16 10 17 18 10 17 18 10 17 18 1 3 1 3 1 3 2 4 2 4 2 -176.158 -53.6758 62.1362 -53.688 68.7942 -175.3938 62.0927 -175.4252 -59.6132 -174.3203 -54.1954 62.0695 62.8997 -176.9754 -60.7105 -51.0738 69.0512 -174.684 -174.2526 62.1355 -54.1247 62.9619 -60.6501 -176.9102 -51.03 -174.642 69.0979 -150.7566 31.2271 88.2385 -89.7779 -25.6405 156.3431 -150.7096 31.2759 -25.5855 156.4 88.3106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.0618 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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 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 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 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 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 1.13238 0.85943 0.95352 0.82297 1.16215 1.17902 1.08595 0.36988 0.44260 0.42079 1.13238 0.85943 0.95353 0.82297 1.16234 1.17287 1.09191 0.37016 0.44628 0.41684 1.13238 0.85943 0.95527 0.82203 1.28529 1.06120 1.08193 0.49308 0.30191 0.40852 1.13238 0.85943 0.95527 0.82203 1.28510 1.06244 1.08089 0.49297 0.31345 0.39709 1.17431 0.81422 0.72665 0.58375 0.86580 0.87957 0.90876 0.05034 0.13639 0.22640 1.17431 0.81422 0.72665 0.58376 0.86580 0.87851 0.90982 0.05031 0.13664 0.22615 1.17432 0.81413 0.73092 0.60305 0.88665 0.87778 0.89814 0.13034 0.21076 0.19450 1.17432 0.81413 0.73092 0.60304 0.88662 0.87742 0.89852 0.13032 0.20892 0.19637 1.17454 0.81409 0.79393 0.19647 0.87861 0.83422 0.77429 0.18461 0.14714 0.19324 1.17454 0.81409 0.79393 0.19648 0.87854 0.82681 0.78177 0.18469 0.15354 0.18674 0.51766 0.31705 0.51177 0.29242 0.51766 0.31705 0.51177 0.29243 0.51754 0.31379 0.51636 0.30573 0.51636 0.30573 0.51754 0.31380 -0.0093 -0.0167 0.1236 0.1250 -213.8936 -74.4636 -67.0006 7.2459 -0.1272 0.2548 -95.4410 43.9890 51.4520 7.2459 -0.1272 0.2548 -0.6840 0.0075 2.4518 -2.1669 -1.3201 -23.2887 2.1088 -0.3385 4.7183 -30.4909 -5727.5886 -278.1896 -148.9974 6.2672 2.9897 31.9814 2.3529 0.4609 2.1396 -718.4931 -628.6314 -70.2865 3.0405 -0.0183 9.7117 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.0618 AuxInfo=1/0/N:5,6,7,8,9,10,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8,9,10)/CRV:5.3,6.3,7.1,8.1,9.1,10.1/rA:18O1O1O1O1CCCCC3C3HHHHHHHH/rB:;;;;s5;s5;s6;s1s3s7;s2s4s8;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 8.672175 0.000000 2.340039 7.833192 0.000000 7.834595 2.340055 7.170892 0.000000 3.758224 5.020051 2.936912 4.430621 0.000000 5.020436 3.758199 4.430749 2.937347 1.552037 0.000000 2.444490 6.325911 2.462295 5.395978 1.546858 2.603305 0.000000 6.325611 2.444468 5.394731 2.462267 2.602841 1.546946 3.989992 0.000000 1.308300 7.657855 1.305009 6.863058 2.645829 4.031417 1.575038 5.248390 0.000000 7.658319 1.308301 6.862219 1.305017 4.031113 2.646001 5.248993 1.575010 6.637857 0.000000 3.914272 5.085429 3.139342 4.985395 1.111909 2.190013 2.178061 2.807581 2.913584 4.324448 0.000000 4.079633 5.308137 2.604352 4.709525 1.108245 2.200518 2.160290 2.886426 2.803548 4.326365 1.767222 0.000000 5.086021 3.914753 4.985481 3.141243 2.190122 1.111872 2.808300 2.178410 4.324857 2.914631 2.581517 3.112431 0.000000 5.309435 4.079151 4.710987 2.603975 2.200668 1.108232 2.887569 2.160088 4.327726 2.803115 3.112451 2.547192 1.767358 0.000000 2.919241 6.522951 2.949021 5.207097 2.173992 2.795184 1.113969 4.267085 2.176902 5.325195 3.090553 2.538061 3.056784 2.630145 0.000000 2.535919 6.457896 3.320179 5.591154 2.201671 2.892263 1.108775 4.307872 2.188679 5.443480 2.533389 3.092875 2.650648 3.293090 1.777350 0.000000 6.457529 2.535566 5.589581 3.320242 2.892273 2.201829 4.307963 1.108785 5.442750 2.188568 2.650368 3.292580 2.533500 3.092767 4.825176 4.491004 0.000000 6.521082 2.919983 5.204348 2.948671 2.793451 2.173587 4.265684 1.113926 5.323076 2.177088 3.054740 2.627511 3.090417 2.537643 4.490572 4.823827 1.777441 0.000000 4.6090016 0.3674114 0.3574116 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= 113 113 113 113 113 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2926 NPrTT= 15112 LenC2= 2657 LenP2D= 9433. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 3.15D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 112 112 113 113 113 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -533.265330433667 -533.424294135319 -0.158963701652 -533.677160396002 -0.252866260684 -533.699681641168 -0.022521245165 -533.704412795747 -0.004731154579 -533.704841014314 -0.000428218566 -533.704958133156 -0.000117118842 -533.704960390294 -0.000002257138 -533.705132614081 -0.000172223787 -533.705132668447 -0.000000054366 -533.705132678696 -0.000000010249 -533.705132685422 -0.000000006726 -533.705132687461 -0.000000002039 -533.705132687503 -0.000000000041 -533.705132687517 -0.000000000014 -533.705132688 15 5.321943143639e+02 -2.244381145399e+03 6.953442281467e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24042563. IVT= 60346 IEndB= 60346 NGot= 402653184 MDV= 379564548 LenX= 379564548 LenY= 379550651 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.64403123e-03 -6.58936569e-03 4.86161017e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.051631128 0.039706968 0.035829090 -0.051567671 -0.037115377 0.038600876 -0.000656095 -0.065097299 -0.039198727 0.000597515 0.062201815 -0.043647390 -0.003038885 0.005459334 -0.004613388 0.003044281 -0.005722099 -0.004192462 -0.000467125 -0.005915309 0.002673808 0.000445125 0.006039998 0.002214144 -0.031884237 0.024670766 0.004946811 0.031879731 -0.024260878 0.006611362 0.000144530 -0.001523135 0.003407360 0.000499956 0.000421991 -0.000403050 -0.000123941 0.001761885 0.003281512 -0.000527834 -0.000474889 -0.000374874 -0.002699412 0.003353017 -0.006077542 -0.000176542 0.002577979 0.003296321 0.000177476 -0.002340988 0.003475704 0.002721999 -0.003743779 -0.005829555 0.065097299 0.022060256 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -533.722885214955 -533.723095177803 -0.000209962848 -533.723096079012 -0.000000901209 -533.723095789481 0.000000289531 -533.723096836600 -0.000001047119 -533.723096963407 -0.000000126808 -533.723096965923 -0.000000002516 -533.723096966213 -0.000000000289 -533.723096966216 -0.000000000003 -533.723096966216 0.000000000000 -533.723096966 10 5.312916288273e+02 -2.219673432225e+03 6.833923198310e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24040729. IVT= 60346 IEndB= 60346 NGot= 402653184 MDV= 379564548 LenX= 379564548 LenY= 379550651 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 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 -18.418680 -18.418680 -18.417515 -18.417514 -9.696991 -9.696981 -9.632929 -9.632855 -9.628329 -9.628312 -0.632590 -0.632509 -0.551877 -0.551855 -0.455550 -0.395115 -0.315989 -0.260853 -0.166444 -0.160790 -0.155194 -0.118372 -0.095435 -0.092208 -0.068986 -0.068351 -0.060035 -0.039921 -0.035250 -0.028617 -0.021587 -0.013541 -0.013087 0.085960 0.086228 0.099279 0.104224 0.112152 0.113976 0.287398 0.288965 0.346237 0.350716 0.378461 0.391834 0.406696 0.417974 0.422647 0.440985 0.457471 0.459360 0.462756 0.467526 0.478821 0.498994 0.506899 0.534867 0.545968 0.550335 0.564233 0.580806 0.590457 0.607036 0.633956 0.647539 0.661344 0.675868 0.685423 0.685580 0.702295 0.726226 0.726338 0.760211 0.792162 0.799475 0.839919 0.905293 0.924838 0.937238 0.975544 0.982972 1.021017 1.066572 1.073601 1.097648 1.101037 1.109949 1.129360 1.133224 1.146596 1.187224 1.196976 1.243623 1.244870 1.291146 1.296992 1.375113 1.407612 1.417160 1.466633 1.548222 1.729933 1.858036 1.863677 1.978352 1.988643 22.678960 22.751371 22.808788 22.873159 22.920152 22.939116 41.818971 41.821148 41.882522 41.886435 29.119846 29.119899 29.120036 29.120065 15.960390 15.961207 15.959743 15.957871 15.957625 15.957784 2.489439 2.491472 2.820231 2.821342 1.363779 1.464318 1.526272 1.284562 1.782298 0.846832 1.646152 0.984545 1.845450 1.578912 1.801637 1.314867 1.795571 1.942198 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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 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 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 1.13249 0.85935 0.95731 0.85506 1.14301 1.15564 1.08338 0.38272 0.45200 0.44043 1.13249 0.85935 0.95731 0.85506 1.14344 1.14960 1.08897 0.38311 0.45507 0.43698 1.13249 0.85934 0.95889 0.85484 1.28845 1.03474 1.05841 0.51040 0.32606 0.41390 1.13249 0.85934 0.95889 0.85483 1.28831 1.03792 1.05535 0.51034 0.33790 0.40217 1.17434 0.81424 0.72587 0.59525 0.85490 0.87641 0.90975 0.04901 0.14188 0.21965 1.17434 0.81424 0.72586 0.59531 0.85491 0.87512 0.91103 0.04910 0.14197 0.21973 1.17438 0.81415 0.72985 0.62026 0.87102 0.87145 0.89463 0.11727 0.20899 0.18769 1.17438 0.81415 0.72986 0.62025 0.87101 0.87109 0.89499 0.11723 0.20680 0.18969 1.17471 0.81412 0.79341 0.25162 0.85529 0.80454 0.74938 0.16960 0.13816 0.19633 1.17471 0.81412 0.79340 0.25165 0.85529 0.79658 0.75735 0.16973 0.14667 0.18769 0.51488 0.32727 0.51078 0.28975 0.51490 0.32724 0.51077 0.28971 0.51215 0.32275 0.51326 0.31203 0.51326 0.31204 0.51216 0.32277 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O C C C C C C H H H H H H H H -0.461368 -0.461377 -0.437521 -0.437563 -0.361303 -0.361619 -0.489696 -0.489458 0.052829 0.052809 0.157848 0.199474 0.157856 0.199519 0.165099 0.174704 0.174701 0.165065 -2.00000 -2.55056257e-03 7.94697699e-03 3.92544791e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0065 0.0202 0.9977 0.9980 -221.0440 -74.7952 -67.9262 6.3577 -0.1022 0.2396 -99.7888 46.4599 53.3289 6.3577 -0.1022 0.2396 -0.6018 0.3199 9.4484 -2.3304 -0.7204 -8.5054 2.2686 -0.2460 7.0900 -32.6558 -6153.4683 -281.8836 -159.7791 -33.3738 4.3672 22.3662 2.1472 0.1900 2.1492 -755.8644 -666.7056 -73.7167 3.1518 0.5213 12.2401 0 -533.723097 4.93E-9 6.723E-5 -74.1905664,34.541826,39.6487404,4.7268186,-0.0759679,0.1781266 C01 [X(C6H8O4)] 0.0006729 0.009575 0.2298795 @ -0.000113751 -0.000053527 -0.000066819 0.000109793 0.000046436 -0.000073119 0.000014428 0.000162962 0.000111225 -0.000014544 -0.000150352 0.000122128 -0.000065413 -0.000003776 -0.000000791 0.000074855 0.000017211 -0.000002770 -0.000037930 0.000024967 -0.000026355 0.000013285 -0.000047334 -0.000027550 0.000118590 -0.000190680 -0.000066172 -0.000107315 0.000180239 -0.000081485 -0.000005907 -0.000015274 0.000014782 0.000009879 -0.000011640 -0.000012145 0.000004374 0.000012422 0.000017221 -0.000009983 0.000012156 -0.000009542 0.000004192 0.000021887 0.000019724 0.000002816 0.000020473 0.000034830 0.000001344 -0.000014386 0.000031537 0.000001289 -0.000011786 0.000015302 136.0618 AuxInfo=1/0/N:5,6,7,8,9,10,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8,9,10)/CRV:5.3,6.3,7.1,8.1,9.1,10.1/rA:18O1O1O1O1CCCCC3C3HHHHHHHH/rB:;;;;s5;s5;s6;s1s3s7;s2s4s8;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000200164 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H8O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 136.0618 -2 1 AuxInfo=1/0/N:5,6,7,8,9,10,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8,9,10)/CRV:5.3,6.3,7.1,8.1,9.1,10.1/rA:18O1O1O1O1CCCCC3C3HHHHHHHH/rB:;;;;s5;s5;s6;s1s3s7;s2s4s8;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30842.inp" -scrdir="/scratch/" chk=000200164-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 000200164 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000192 0.000068 0.021269 0.006427 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.799768e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 471.2664185183 116 272 116 39 39 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.0618 AuxInfo=1/0/N:5,6,7,8,9,10,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8,9,10)/CRV:5.3,6.3,7.1,8.1,9.1,10.1/rA:18O1O1O1O1CCCCC3C3HHHHHHHH/rB:;;;;s5;s5;s6;s1s3s7;s2s4s8;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 8.672175 0.000000 2.340039 7.833193 0.000000 7.834594 2.340055 7.170892 0.000000 3.758224 5.020050 2.936912 4.430621 0.000000 5.020436 3.758199 4.430749 2.937346 1.552036 0.000000 2.444490 6.325911 2.462295 5.395978 1.546858 2.603305 0.000000 6.325611 2.444468 5.394732 2.462266 2.602841 1.546945 3.989992 0.000000 1.308299 7.657856 1.305009 6.863058 2.645830 4.031418 1.575038 5.248391 0.000000 7.658318 1.308301 6.862219 1.305018 4.031112 2.646000 5.248992 1.575010 6.637857 0.000000 3.914272 5.085430 3.139342 4.985395 1.111909 2.190013 2.178061 2.807581 2.913584 4.324447 0.000000 4.079632 5.308137 2.604352 4.709525 1.108245 2.200519 2.160290 2.886426 2.803549 4.326364 1.767222 0.000000 5.086021 3.914754 4.985480 3.141242 2.190122 1.111872 2.808300 2.178410 4.324857 2.914630 2.581517 3.112431 0.000000 5.309434 4.079151 4.710987 2.603974 2.200668 1.108232 2.887568 2.160088 4.327727 2.803115 3.112451 2.547192 1.767357 0.000000 2.919240 6.522952 2.949021 5.207097 2.173992 2.795185 1.113968 4.267085 2.176902 5.325195 3.090553 2.538061 3.056784 2.630145 0.000000 2.535919 6.457897 3.320179 5.591154 2.201672 2.892264 1.108776 4.307873 2.188679 5.443480 2.533389 3.092875 2.650649 3.293091 1.777350 0.000000 6.457528 2.535567 5.589581 3.320242 2.892272 2.201829 4.307963 1.108785 5.442750 2.188568 2.650368 3.292579 2.533499 3.092766 4.825176 4.491004 0.000000 6.521082 2.919983 5.204348 2.948671 2.793450 2.173587 4.265684 1.113926 5.323076 2.177088 3.054741 2.627511 3.090417 2.537642 4.490572 4.823827 1.777442 0.000000 C6H8O4(2-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.0618 AuxInfo=1/0/N:5,6,7,8,9,10,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8,9,10)/CRV:5.3,6.3,7.1,8.1,9.1,10.1/rA:18O1O1O1O1CCCCC3C3HHHHHHHH/rB:;;;;s5;s5;s6;s1s3s7;s2s4s8;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 4.6090036 0.3674114 0.3574116 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2926 NPrTT= 15112 LenC2= 2657 LenP2D= 9433. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 3.15D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 113 113 113 113 113 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -533.291463259365 -533.443932137766 -0.152468878401 -533.686276443031 -0.242344305265 -533.712755066771 -0.026478623740 -533.717153964581 -0.004398897810 -533.722524835995 -0.005370871414 -533.722959244959 -0.000434408964 -533.722962755756 -0.000003510797 -533.723096571437 -0.000133815682 -533.723096601457 -0.000000030020 -533.723096630166 -0.000000028708 -533.723096632060 -0.000000001894 -533.723096637165 -0.000000005105 -533.723096637299 -0.000000000134 -533.723096637317 -0.000000000018 -533.723096637320 -0.000000000003 -533.723096637 16 5.312916278712e+02 -2.219673492755e+03 6.833923497278e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24040921. IVT= 60538 IEndB= 60538 NGot= 402653184 MDV= 379564356 LenX= 379564356 LenY= 379550459 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= 6786 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 402652884 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24030658. 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.27D-15 1.75D-09 XBig12= 1.08D+02 4.51D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.27D-15 1.75D-09 XBig12= 6.14D+01 2.31D+00. 54 vectors produced by pass 2 Test12= 5.27D-15 1.75D-09 XBig12= 8.43D-02 4.15D-02. 54 vectors produced by pass 3 Test12= 5.27D-15 1.75D-09 XBig12= 1.10D-04 1.74D-03. 34 vectors produced by pass 4 Test12= 5.27D-15 1.75D-09 XBig12= 1.87D-08 1.63D-05. 4 vectors produced by pass 5 Test12= 5.27D-15 1.75D-09 XBig12= 3.28D-12 2.14D-07. 2 vectors produced by pass 6 Test12= 5.27D-15 1.75D-09 XBig12= 8.12D-16 3.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 256 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 81.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 103.931 -3.362 75.451 -0.003 -0.002 64.189 141.766 -16.918 152.184 -0.011 -0.012 125.093 (Enter /mnt/data/applications/G09/g09/l716.exe) PT355.400S Sun Nov 5 13:03:33 2017 -18.41868 -18.41868 -18.41751 -18.41751 -9.69699 -9.69698 -9.63293 -9.63286 -9.62833 -9.62831 -0.63259 -0.63251 -0.55188 -0.55186 -0.45555 -0.39512 -0.31599 -0.26085 -0.16644 -0.16079 -0.15519 -0.11837 -0.09543 -0.09221 -0.06899 -0.06835 -0.06003 -0.03992 -0.03525 -0.02862 -0.02159 -0.01354 -0.01309 0.08596 0.08623 0.09928 0.10422 0.11215 0.11398 0.28740 0.28896 0.34624 0.35072 0.37846 0.39183 0.40670 0.41797 0.42265 0.44098 0.45747 0.45936 0.46276 0.46753 0.47882 0.49899 0.50690 0.53487 0.54597 0.55033 0.56423 0.58081 0.59046 0.60704 0.63396 0.64754 0.66134 0.67587 0.68542 0.68558 0.70229 0.72623 0.72634 0.76021 0.79216 0.79948 0.83992 0.90529 0.92484 0.93724 0.97555 0.98297 1.02102 1.06657 1.07360 1.09765 1.10104 1.10995 1.12936 1.13322 1.14660 1.18722 1.19698 1.24362 1.24487 1.29115 1.29699 1.37511 1.40761 1.41716 1.46663 1.54822 1.72993 1.85804 1.86368 1.97835 1.98864 22.67896 22.75137 22.80879 22.87316 22.92015 22.93912 41.81897 41.82115 41.88252 41.88644 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O C C C C C C H H H H H H H H -0.461369 -0.461374 -0.437519 -0.437563 -0.361327 -0.361598 -0.489668 -0.489491 0.052825 0.052809 0.157852 0.199476 0.157854 0.199517 0.165092 0.174696 0.174711 0.165076 -2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O O O C C C C C C -0.461369 -0.461374 -0.437519 -0.437563 -0.003998 -0.004227 -0.149880 -0.149704 0.052825 0.052809 -2.00000 4.99138536e-04 -1.51446798e-03 -2.30075540e-01 1.03930867e+02 -3.36155554e+00 7.54510544e+01 -2.66471061e-03 -2.15384309e-03 6.41888362e+01 0.0009 0.0010 0.0011 4.2825 5.1297 13.1712 25.7509 42.5715 47.9951 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 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 25.6925 42.5553 47.9905 81.4932 112.0631 112.4047 172.2385 258.8318 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