Gaussian 09 GINC-KIMIK2063 CBGUSER 000192842 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 136.0618 0 1 AuxInfo=1/0/N:9,5,8,6,7,10,1,2,3,4/CRV:5.3,6.3,8.1,10.1/rA:20OO1OO1CCC3CCC3HHHHHHHHHH/rB:;;;;s1;s2s5s6;s5;s6;s3s4s8;s5;s5;s6;s8;s8;s9;s9;s9;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15030.inp" -scrdir="/scratch/" chk=000192842.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 000192842 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 16 12 12 12 12 12 12 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 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 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 2 3 3 4 5 5 5 5 6 6 6 8 8 8 9 9 9 6 19 7 10 20 10 7 8 11 12 7 9 13 10 14 15 16 17 18 1.4228 0.9912 1.211 1.3783 0.9962 1.2044 1.5136 1.5234 1.1149 1.1184 1.5401 1.5238 1.1199 1.505 1.1128 1.1152 1.101 1.0939 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 10 7 7 7 8 8 11 1 1 1 7 7 9 2 2 5 5 5 5 10 10 14 6 6 6 16 16 17 3 3 4 1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 19 20 8 11 12 11 12 12 7 9 13 9 13 13 5 6 6 10 14 15 14 15 15 16 17 18 17 18 18 4 8 8 110.8391 113.2285 116.8977 107.4965 108.1841 109.5619 110.0653 103.8092 108.3578 110.8722 102.3631 109.6814 112.8788 112.4271 120.4731 119.0235 120.472 110.9816 111.5596 109.6931 110.695 108.1635 105.5481 109.6983 112.564 112.2191 107.6101 106.3007 108.1562 120.3253 109.3076 130.3652 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 20 20 8 8 11 11 12 12 7 7 7 11 11 11 12 12 12 1 1 9 9 13 13 1 1 1 7 7 7 13 13 13 5 5 14 14 15 15 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 6 6 6 10 10 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 7 9 13 4 8 2 6 2 6 2 6 10 14 15 10 14 15 10 14 15 2 5 2 5 2 5 16 17 18 16 17 18 16 17 18 3 4 3 4 3 4 44.2737 -76.1441 163.7517 1.5311 -178.9193 163.9178 -18.1416 -72.4703 105.4703 39.0586 -143.0009 -72.4913 51.4597 168.0453 164.9595 -71.0894 45.4962 51.4145 175.3656 -68.0488 -24.4573 157.5726 96.6989 -81.2712 -137.0935 44.9364 -52.2606 -172.0455 65.6622 -171.8889 68.3262 -53.9661 61.6472 -58.1377 179.5701 109.6468 -70.8635 -14.796 164.6937 -129.9784 49.5114 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 120 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= 3240 NPrTT= 16530 LenC2= 3111 LenP2D= 11202. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 2.54D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00168 0.00386 0.00450 0.00988 0.01640 0.02026 0.02703 0.03718 0.04151 0.04517 0.04892 0.05337 0.05367 0.05471 0.05776 0.06194 0.07290 0.08797 0.09963 0.13367 0.13867 0.15268 0.15883 0.16042 0.16330 0.17107 0.17983 0.18279 0.20981 0.22309 0.23825 0.25459 0.26387 0.27950 0.29268 0.29548 0.30637 0.31455 0.31774 0.31978 0.32051 0.32298 0.33049 0.33562 0.33992 0.34731 0.35964 0.41769 0.47625 0.48519 0.49142 0.79870 1.00923 RFO step: Lambda=-1.01311355D-07. 1 2 0.00117940 0.00000097 0.00000101 0.00000075 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 A31 A32 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 2.74550 1.89120 2.38555 2.64431 1.88222 2.36176 2.88700 2.91664 2.09712 2.08554 2.91492 2.92682 2.09686 2.86867 2.09263 2.08660 2.08338 2.08947 2.08605 1.86166 1.91205 2.03727 1.86812 1.86717 1.88590 1.93339 1.86391 1.91708 1.90666 1.89044 1.94279 1.89069 1.91542 2.11229 2.06740 2.10090 1.96587 1.94983 1.92735 1.87731 1.89365 1.84471 1.89195 1.96082 1.92712 1.89273 1.88534 1.90406 2.13785 1.93810 2.20709 0.02121 -2.11437 2.08309 0.01545 -3.10894 2.50404 -0.71615 -1.66477 1.39822 0.32797 -2.89223 -1.03701 1.07828 3.12601 3.14120 -1.02669 1.02104 1.10511 -3.06278 -1.01505 -0.09060 3.12760 2.02340 -1.04159 -2.15233 1.06587 -0.94616 -3.03742 1.11589 -3.06625 1.12568 -1.00420 1.12406 -0.96720 -3.09708 -2.84673 0.31289 1.28032 -1.84324 -0.70752 2.45210 -0.00005 -0.00003 -0.00003 -0.00008 0.00001 0.00001 0.00000 0.00007 -0.00001 0.00000 0.00005 -0.00002 -0.00001 0.00002 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00004 0.00000 -0.00003 0.00001 0.00003 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00005 -0.00003 -0.00002 -0.00001 -0.00003 0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00007 -0.00009 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00003 0.00001 -0.00001 -0.00003 0.00008 -0.00002 0.00003 -0.00012 0.00000 0.00003 -0.00004 0.00017 0.00001 0.00001 -0.00013 0.00003 0.00002 0.00003 0.00003 -0.00009 -0.00001 -0.00001 -0.00001 0.00006 0.00009 0.00005 0.00008 0.00002 -0.00016 0.00000 0.00002 0.00004 -0.00005 -0.00004 0.00007 -0.00002 0.00000 -0.00005 0.00001 0.00006 -0.00013 -0.00029 -0.00004 -0.00002 0.00024 0.00029 -0.00001 -0.00006 -0.00002 0.00002 0.00003 0.00005 -0.00004 0.00019 -0.00015 -0.00047 -0.00054 -0.00049 0.00004 0.00027 -0.00059 -0.00035 -0.00070 -0.00046 -0.00064 -0.00040 -0.00024 -0.00058 -0.00042 -0.00025 -0.00060 -0.00044 -0.00018 -0.00052 -0.00036 0.00041 0.00017 0.00041 0.00018 0.00044 0.00021 0.00005 0.00008 0.00006 -0.00001 0.00002 0.00001 -0.00003 0.00000 -0.00002 0.00293 0.00317 0.00341 0.00365 0.00296 0.00320 -0.00010 -0.00008 -0.00004 -0.00018 0.00000 0.00001 0.00006 0.00021 -0.00004 0.00000 0.00015 -0.00004 -0.00005 0.00004 -0.00012 0.00004 0.00002 0.00000 0.00002 -0.00027 -0.00003 -0.00002 0.00011 0.00009 0.00014 -0.00030 -0.00001 -0.00004 -0.00004 -0.00011 0.00003 0.00011 0.00004 -0.00012 0.00015 -0.00003 -0.00015 -0.00002 -0.00018 0.00013 -0.00001 0.00027 0.00005 0.00006 0.00003 -0.00002 -0.00003 -0.00008 0.00015 0.00016 -0.00030 0.00150 0.00151 0.00155 0.00004 -0.00062 0.00147 0.00139 0.00172 0.00165 0.00180 0.00173 -0.00123 -0.00119 -0.00098 -0.00148 -0.00143 -0.00123 -0.00138 -0.00134 -0.00113 -0.00098 -0.00090 -0.00103 -0.00095 -0.00089 -0.00081 0.00017 0.00013 0.00018 0.00022 0.00019 0.00023 0.00004 0.00000 0.00005 -0.00025 -0.00095 -0.00021 -0.00091 -0.00058 -0.00129 -0.00002 -0.00010 0.00000 -0.00030 0.00000 0.00005 0.00003 0.00038 -0.00003 0.00001 0.00002 -0.00001 -0.00003 0.00008 -0.00009 -0.00006 0.00001 -0.00001 0.00001 -0.00021 0.00006 0.00003 0.00019 0.00010 -0.00001 -0.00030 0.00001 0.00001 -0.00009 -0.00015 0.00009 0.00009 0.00004 -0.00018 0.00016 0.00003 -0.00029 -0.00032 -0.00022 0.00011 0.00023 0.00056 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00011 0.00036 -0.00046 0.00102 0.00096 0.00105 0.00009 -0.00035 0.00087 0.00104 0.00102 0.00119 0.00117 0.00134 -0.00147 -0.00177 -0.00141 -0.00173 -0.00203 -0.00166 -0.00156 -0.00186 -0.00149 -0.00057 -0.00072 -0.00062 -0.00077 -0.00045 -0.00060 0.00022 0.00021 0.00025 0.00022 0.00020 0.00024 0.00001 0.00000 0.00003 0.00269 0.00222 0.00320 0.00273 0.00238 0.00191 2.74547 1.89111 2.38555 2.64400 1.88222 2.36181 2.88703 2.91702 2.09709 2.08556 2.91494 2.92681 2.09682 2.86874 2.09254 2.08655 2.08339 2.08946 2.08606 1.86145 1.91212 2.03730 1.86831 1.86727 1.88589 1.93308 1.86391 1.91709 1.90657 1.89029 1.94288 1.89078 1.91546 2.11212 2.06755 2.10093 1.96558 1.94951 1.92713 1.87742 1.89387 1.84527 1.89198 1.96081 1.92713 1.89273 1.88534 1.90403 2.13796 1.93846 2.20663 0.02224 -2.11340 2.08414 0.01554 -3.10930 2.50492 -0.71511 -1.66375 1.39941 0.32913 -2.89089 -1.03848 1.07651 3.12461 3.13947 -1.02872 1.01938 1.10355 -3.06464 -1.01654 -0.09118 3.12688 2.02277 -1.04236 -2.15278 1.06527 -0.94594 -3.03721 1.11613 -3.06603 1.12588 -1.00396 1.12407 -0.96720 -3.09704 -2.84404 0.31512 1.28352 -1.84051 -0.70515 2.45401 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000023 0.003879 0.001179 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.916498e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 3 3 4 5 5 5 5 6 6 6 8 8 8 9 9 9 6 19 7 10 20 10 7 8 11 12 7 9 13 10 14 15 16 17 18 1.4529 1.0008 1.2624 1.3993 0.996 1.2498 1.5277 1.5434 1.1097 1.1036 1.5425 1.5488 1.1096 1.518 1.1074 1.1042 1.1025 1.1057 1.1039 -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 = 0.0001|-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 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 6 10 7 7 7 8 8 11 1 1 1 7 7 9 2 2 5 5 5 5 10 10 14 6 6 6 16 16 17 3 3 4 1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 19 20 8 11 12 11 12 12 7 9 13 9 13 13 5 6 6 10 14 15 14 15 15 16 17 18 17 18 18 4 8 8 106.6652 109.5527 116.7268 107.0355 106.981 108.0541 110.7749 106.794 109.8407 109.2433 108.3144 111.3135 108.3285 109.7456 121.0254 118.4532 120.3725 112.636 111.717 110.4291 107.5621 108.4981 105.6939 108.4007 112.3465 110.416 108.4456 108.0219 109.0948 122.4896 111.0452 126.4569 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 19 19 19 20 20 8 8 11 11 12 12 7 7 7 11 11 11 12 12 12 1 1 9 9 13 13 1 1 1 7 7 7 13 13 13 5 5 14 14 15 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 6 6 6 10 10 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 7 9 13 4 8 2 6 2 6 2 6 10 14 15 10 14 15 10 14 15 2 5 2 5 2 5 16 17 18 16 17 18 16 17 18 3 4 3 4 3 1.2154 -121.1443 119.3523 0.8854 -178.1294 143.4711 -41.0326 -95.3844 80.1119 18.7911 -165.7125 -59.4164 61.7809 179.1073 179.9778 -58.8249 58.5015 63.3183 -175.4844 -58.158 -5.1912 179.1982 115.932 -59.6786 -123.3193 61.0701 -54.211 -174.0313 63.9356 -175.683 64.4967 -57.5364 64.404 -55.4163 -177.4494 -163.1057 17.9274 73.3569 -105.6099 -40.5382 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.0618 AuxInfo=1/0/N:9,5,8,6,7,10,1,2,3,4/CRV:5.3,6.3,8.1,10.1/rA:20OO1OO1CCC3CCC3HHHHHHHHHH/rB:;;;;s1;s2s5s6;s5;s6;s3s4s8;s5;s5;s6;s8;s8;s9;s9;s9;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.641213 0.000000 3.963768 4.593454 0.000000 5.210503 4.726951 2.241978 0.000000 3.791611 2.369896 3.352604 3.165594 0.000000 1.422837 2.376558 3.173891 4.412537 2.650824 0.000000 2.403453 1.210990 3.553035 3.942788 1.513558 1.540077 0.000000 4.292991 3.687078 2.352931 2.462392 1.523352 3.013775 2.587978 0.000000 2.427231 3.241656 4.167184 5.544510 3.339070 1.523821 2.504920 3.616354 0.000000 4.401386 4.184140 1.378275 1.204388 2.495473 3.433812 3.193920 1.504980 4.441594 0.000000 4.438463 2.759925 4.302794 4.108205 1.114883 3.249767 2.132714 2.168149 3.484116 3.444015 0.000000 4.394693 2.574901 3.785511 2.914199 1.118373 3.483103 2.144321 2.177243 4.365425 2.686900 1.757539 0.000000 1.990245 3.218024 2.176183 3.799693 2.895684 1.119937 2.228729 2.708438 2.208719 2.767990 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3.484502 0.000000 4.570349 2.525063 4.010826 3.029278 1.103623 3.538982 2.129974 2.192823 4.217061 2.841730 1.776868 0.000000 2.086903 3.136909 3.994930 2.856086 2.932564 1.109609 2.164956 2.867432 2.188892 2.948670 3.521302 3.810635 0.000000 4.340064 4.159767 2.752244 3.070717 2.207546 2.914239 2.926374 1.107374 3.038706 2.131940 2.514856 3.120403 2.515439 0.000000 5.585242 4.551807 2.518818 3.247860 2.188851 4.195607 3.549513 1.104183 4.454656 2.141789 2.491693 2.528347 3.948727 1.762667 0.000000 2.634628 4.339818 6.050014 5.308984 4.220434 2.166162 3.492355 4.430877 1.102479 5.136234 4.125978 5.259374 2.530145 3.699747 5.293680 0.000000 3.422066 3.980064 5.022998 4.659529 2.946144 2.218916 2.871502 3.062649 1.105700 4.155486 2.638522 4.032789 2.533529 2.338807 3.735212 1.791489 0.000000 2.743347 3.411250 6.352699 5.389287 3.476453 2.193212 2.786043 4.248360 1.103890 5.232894 3.099437 4.376722 3.106460 3.845455 5.010383 1.785238 1.799923 0.000000 1.000782 2.024712 6.169237 4.248611 3.843738 1.986530 2.316432 4.725722 3.093785 4.854618 4.300467 4.313923 2.716786 4.770634 5.760982 3.488935 4.019410 3.148826 0.000000 6.250144 5.840280 0.996028 2.406797 4.496104 5.268219 5.042759 3.276374 6.164805 1.970540 5.381558 4.655137 4.413719 3.624923 3.474334 6.643355 5.800787 7.044980 6.478396 0.000000 2.0579028 0.7579227 0.7340475 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= 119 119 119 119 119 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 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 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 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 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= 3240 NPrTT= 16530 LenC2= 3101 LenP2D= 11090. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 2.74D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 119 119 119 119 119 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -534.585364380190 -534.677710423958 -0.092346043768 -534.766703423130 -0.088992999172 -534.151776084510 0.614927338620 -534.812383740429 -0.660607655918 -534.869683142799 -0.057299402371 -534.872664726107 -0.002981583308 -534.872924265533 -0.000259539426 -534.872939150415 -0.000014884882 -534.872945371493 -0.000006221077 -534.873072424937 -0.000127053444 -534.873072649021 -0.000000224084 -534.873072639500 0.000000009521 -534.873072659551 -0.000000020051 -534.873072662092 -0.000000002541 -534.873072662420 -0.000000000327 -534.873072662452 -0.000000000032 -534.873072662449 0.000000000003 -534.873072662 18 5.330725936693e+02 -2.369912617314e+03 7.440202857057e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27403212. IVT= 63230 IEndB= 63230 NGot= 402653184 MDV= 376232525 LenX= 376232525 LenY= 376217684 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.09809404e-02 1.18539443e+00 -7.89391691e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.014741221 -0.006240725 0.025180203 0.040913014 -0.063542747 0.001991038 0.009641895 0.021245615 0.021880938 -0.048953547 -0.051805299 -0.006153681 -0.003292777 -0.012812617 -0.017700854 -0.014314060 0.002556751 0.006140075 -0.036698985 0.055518573 -0.000673445 -0.004575693 0.015716332 -0.014407592 0.005099171 0.011762354 -0.002176271 0.032271022 0.040231532 -0.000215088 0.000065634 0.001072011 0.003525380 0.004240880 0.005102843 0.001790401 0.007039052 -0.002898705 -0.012690130 -0.004115906 -0.006659351 0.001869331 0.002145927 -0.004116446 0.004951997 -0.001638916 0.001145277 0.002622159 -0.003459302 0.004047508 -0.006504449 0.002976644 -0.005276943 -0.002971817 -0.001238881 -0.002497044 -0.002937665 -0.000846393 -0.002548919 -0.003520530 0.063542747 0.019049259 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -534.889329059818 -534.889445407783 -0.000116347965 -534.889445328969 0.000000078814 -534.889445682819 -0.000000353851 -534.889446438640 -0.000000755821 -534.889446494658 -0.000000056018 -534.889446495003 -0.000000000346 -534.889446495193 -0.000000000190 -534.889446495222 -0.000000000029 -534.889446495230 -0.000000000008 -534.889446495 10 5.324828572745e+02 -2.350889418247e+03 7.348792280325e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27401087. IVT= 63230 IEndB= 63230 NGot= 402653184 MDV= 376232525 LenX= 376232525 LenY= 376217684 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= 7260 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 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 -18.830391 -18.788311 -18.776940 -18.748177 -10.059075 -10.005171 -9.963688 -9.947331 -9.934452 -9.902515 -1.037347 -0.977267 -0.957924 -0.917952 -0.758998 -0.701210 -0.656219 -0.591303 -0.564825 -0.504220 -0.480735 -0.456991 -0.442133 -0.436230 -0.415547 -0.403315 -0.392484 -0.380733 -0.361479 -0.355302 -0.351513 -0.347300 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1.369116 1.171642 1.890509 1.756123 1.824281 1.571010 1.505366 1.528001 1.463810 1.444149 1.894995 1.525660 1.426963 1.842557 2.406399 2.279386 2.440933 2.275961 2.244286 2.098890 2.253166 1.572778 1.244593 1.703462 1.132339 1.218052 1.718032 1.577304 1.674564 1.527978 1.237291 1.567751 1.404056 1.485722 1.494616 1.521571 1.632514 1.662751 1.307371 1.635263 1.745621 1.272514 1.327004 1.765635 1.529871 2.280643 2.433875 1.748962 2.259131 2.457515 1.929359 2.311257 2.100747 1.901540 1.903855 2.724198 3.148193 2.164132 2.638646 2.313351 2.634896 2.457346 2.309535 2.537986 2.885723 2.318390 2.640381 2.784951 2.682697 2.784829 3.044279 2.903841 3.081925 2.933214 2.510055 2.740393 2.926212 2.826492 2.824130 2.594556 2.675004 2.796935 2.639148 2.663970 2.808908 2.785687 4.854430 5.062067 5.223002 5.009866 57.411656 57.411174 57.402906 57.395675 57.386141 57.374090 105.854885 105.847713 105.841754 105.845433 5.324828572744D+02 PT2323.700S 2017-10-18T15:24:35.000+02:00 Mulliken charges: 1 1 2 3 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H H H H H H H -0.464931 -0.228220 -0.413097 -0.218872 -0.488432 -0.091718 0.189045 -0.488039 -0.685411 0.201308 0.243819 0.260458 0.231128 0.253002 0.268399 0.253855 0.196906 0.235093 0.361607 0.384100 0.00000 -1.09123053e+00 1.23525090e+00 -1.12099221e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7736 3.1397 -2.8493 5.0665 -59.0082 -63.8316 -59.3146 1.0568 -6.7115 0.7617 1.7099 -3.1134 1.4035 1.0568 -6.7115 0.7617 -59.9541 -12.0437 -14.7146 -1.2878 -8.0255 3.9664 -22.6117 -4.5401 4.0717 -12.1145 -1260.4108 -440.8931 -351.9257 44.0835 -138.1543 84.4563 4.8756 -37.8202 11.6246 -299.0150 -269.2885 -117.8921 18.0156 9.2774 -1.3696 0 -534.8894465 3.874E-9 4.144E-5 1.2712721,-2.314759,1.0434869,0.7857405,-4.9898483,0.5663228 C01 [X(C6H10O4)] -1.0912305 1.2352509 -1.1209922 @ -0.000009246 -0.000025190 -0.000026631 -0.000029289 0.000015722 -0.000068266 0.000071388 -0.000057894 0.000027491 0.000039286 -0.000038892 -0.000025420 0.000070568 -0.000064626 -0.000063583 0.000030841 0.000010249 0.000005107 0.000007357 -0.000056059 0.000024292 -0.000038404 0.000126791 0.000044638 -0.000009373 -0.000019872 0.000027599 -0.000125381 0.000116735 0.000046868 -0.000024999 0.000024538 -0.000002380 -0.000038641 0.000035137 -0.000013549 0.000018154 -0.000019660 -0.000001634 0.000019532 -0.000033100 0.000036555 0.000005822 -0.000011013 0.000000214 0.000014908 -0.000009766 0.000008832 0.000001569 0.000008667 0.000014470 0.000000496 0.000001949 -0.000015552 -0.000006036 0.000009649 -0.000050108 0.000001450 -0.000013364 0.000031057 136.0618 AuxInfo=1/0/N:9,5,8,6,7,10,1,2,3,4/CRV:5.3,6.3,8.1,10.1/rA:20OO1OO1CCC3CCC3HHHHHHHHHH/rB:;;;;s1;s2s5s6;s5;s6;s3s4s8;s5;s5;s6;s8;s8;s9;s9;s9;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000192842 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H10O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.0618 0 1 AuxInfo=1/0/N:9,5,8,6,7,10,1,2,3,4/CRV:5.3,6.3,8.1,10.1/rA:20OO1OO1CCC3CCC3HHHHHHHHHH/rB:;;;;s1;s2s5s6;s5;s6;s3s4s8;s5;s5;s6;s8;s8;s9;s9;s9;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16300.inp" -scrdir="/scratch/" chk=000192842-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 000192842 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 16 12 12 12 12 12 12 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 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 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| 0.000372 0.000100 0.087550 0.032440 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.360258e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 548.6379216008 120 280 120 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 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 0 136.0618 AuxInfo=1/0/N:9,5,8,6,7,10,1,2,3,4/CRV:5.3,6.3,8.1,10.1/rA:20OO1OO1CCC3CCC3HHHHHHHHHH/rB:;;;;s1;s2s5s6;s5;s6;s3s4s8;s5;s5;s6;s8;s8;s9;s9;s9;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.651882 0.000000 5.910500 5.412288 0.000000 4.233585 3.539204 2.323530 0.000000 3.884895 2.432207 3.759110 2.909332 0.000000 1.452855 2.414213 4.767719 3.434478 2.663898 0.000000 2.451812 1.262380 4.495476 2.960822 1.527735 1.542511 0.000000 4.517831 3.703859 2.405845 2.474090 1.543418 3.148714 2.614768 0.000000 2.448025 3.470118 5.501165 4.681495 3.190814 1.548806 2.552418 3.605585 0.000000 4.690611 4.013546 1.399306 1.249789 2.547559 3.565475 3.130869 1.518032 4.468423 0.000000 4.290097 2.962947 4.546698 3.991086 1.109749 3.056704 2.135158 2.162252 3.047913 3.484501 0.000000 4.570348 2.525062 4.010825 3.029278 1.103622 3.538982 2.129973 2.192823 4.217061 2.841730 1.776868 0.000000 2.086903 3.136910 3.994930 2.856086 2.932564 1.109609 2.164957 2.867432 2.188891 2.948671 3.521302 3.810635 0.000000 4.340065 4.159767 2.752244 3.070717 2.207546 2.914239 2.926374 1.107374 3.038706 2.131940 2.514857 3.120403 2.515439 0.000000 5.585241 4.551807 2.518817 3.247859 2.188851 4.195607 3.549512 1.104183 4.454655 2.141789 2.491693 2.528348 3.948727 1.762667 0.000000 2.634628 4.339818 6.050014 5.308983 4.220434 2.166162 3.492355 4.430876 1.102478 5.136234 4.125977 5.259374 2.530145 3.699747 5.293679 0.000000 3.422067 3.980064 5.022997 4.659529 2.946143 2.218916 2.871502 3.062648 1.105700 4.155485 2.638522 4.032788 2.533529 2.338807 3.735211 1.791489 0.000000 2.743348 3.411251 6.352699 5.389288 3.476453 2.193213 2.786043 4.248360 1.103891 5.232894 3.099437 4.376722 3.106460 3.845455 5.010383 1.785239 1.799923 0.000000 1.000782 2.024712 6.169236 4.248611 3.843737 1.986530 2.316432 4.725722 3.093785 4.854617 4.300466 4.313922 2.716786 4.770634 5.760981 3.488935 4.019410 3.148827 0.000000 6.250144 5.840280 0.996028 2.406796 4.496105 5.268219 5.042759 3.276374 6.164805 1.970541 5.381558 4.655137 4.413719 3.624923 3.474334 6.643355 5.800786 7.044981 6.478396 0.000000 C6H10O4 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 0 136.0618 AuxInfo=1/0/N:9,5,8,6,7,10,1,2,3,4/CRV:5.3,6.3,8.1,10.1/rA:20OO1OO1CCC3CCC3HHHHHHHHHH/rB:;;;;s1;s2s5s6;s5;s6;s3s4s8;s5;s5;s6;s8;s8;s9;s9;s9;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;; 2.0579028 0.7579228 0.7340476 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= 3240 NPrTT= 16530 LenC2= 3101 LenP2D= 11090. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 2.74D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 119 119 119 119 119 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -534.598573435753 -534.684375620417 -0.085802184664 -534.762727833987 -0.078352213570 -534.161087619813 0.601640214173 -534.837674234674 -0.676586614861 -534.882563616542 -0.044889381868 -534.888999765218 -0.006436148676 -534.889427956225 -0.000428191008 -534.889431000866 -0.000003044641 -534.889437875962 -0.000006875096 -534.889478393654 -0.000040517692 -534.889478698643 -0.000000304989 -534.889478575285 0.000000123357 -534.889478731697 -0.000000156411 -534.889478737631 -0.000000005934 -534.889478737905 -0.000000000274 -534.889478737925 -0.000000000020 -534.889478737934 -0.000000000009 -534.889478737939 -0.000000000005 -534.889478738 19 5.324826475698e+02 -2.350889162688e+03 7.348791147793e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27401287. IVT= 63430 IEndB= 63430 NGot= 402653184 MDV= 376232325 LenX= 376232325 LenY= 376217484 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= 7260 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= 402652860 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27396673. 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= 7260 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= 5.01D-15 1.59D-09 XBig12= 9.59D+01 4.15D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 5.01D-15 1.59D-09 XBig12= 2.53D+01 1.54D+00. 60 vectors produced by pass 2 Test12= 5.01D-15 1.59D-09 XBig12= 6.52D-02 4.63D-02. 60 vectors produced by pass 3 Test12= 5.01D-15 1.59D-09 XBig12= 4.15D-05 8.36D-04. 33 vectors produced by pass 4 Test12= 5.01D-15 1.59D-09 XBig12= 2.60D-09 4.54D-06. 3 vectors produced by pass 5 Test12= 5.01D-15 1.59D-09 XBig12= 3.20D-13 7.62D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-14 Solved reduced A of dimension 276 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 85.259 6.657 76.106 0.442 1.163 66.344 129.132 30.787 150.122 2.450 2.207 107.430 (Enter /mnt/data/applications/G09/g09/l716.exe) PT491.800S 2017-10-18T15:26:45.000+02:00 -18.83039 -18.78833 -18.77694 -18.74818 -10.05908 -10.00517 -9.96368 -9.94735 -9.93446 -9.90252 -1.03735 -0.97726 -0.95793 -0.91795 -0.75901 -0.70120 -0.65622 -0.59130 -0.56483 -0.50422 -0.48074 -0.45699 -0.44213 -0.43623 -0.41555 -0.40331 -0.39249 -0.38073 -0.36148 -0.35530 -0.35152 -0.34730 -0.33370 -0.31940 -0.29620 -0.27877 -0.25441 -0.22462 -0.21376 -0.08066 -0.07102 0.02183 0.05670 0.06366 0.09017 0.09615 0.11175 0.12422 0.13072 0.13893 0.14241 0.15098 0.16430 0.16800 0.17310 0.19501 0.21394 0.21745 0.23784 0.25499 0.26880 0.27957 0.29967 0.31953 0.32435 0.34952 0.35772 0.37279 0.38448 0.39304 0.40816 0.42579 0.45018 0.46392 0.47324 0.47872 0.51495 0.54110 0.58049 0.61946 0.63526 0.66062 0.71952 0.73046 0.74443 0.76849 0.79973 0.80507 0.84311 0.85693 0.88654 0.89504 0.91771 0.94457 0.96956 0.98019 0.99790 1.04311 1.04764 1.09173 1.12324 1.14076 1.16123 1.22654 1.27427 1.36777 1.55064 1.62942 1.69388 1.71164 22.33714 22.40321 22.55454 22.56953 22.61690 22.62912 41.43121 41.50704 41.51805 41.53606 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 O O O O C C C C C C H H H H H H H H H H -0.464903 -0.228208 -0.413094 -0.218859 -0.488142 -0.091470 0.188865 -0.488536 -0.685679 0.201428 0.243804 0.260408 0.231074 0.253112 0.268491 0.253888 0.196964 0.235134 0.361624 0.384100 0.00000 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 -0.103280 -0.228208 -0.028995 -0.218859 0.016070 0.139603 0.188865 0.033067 0.000307 0.201428 0.00000 1.29027131e+00 1.36586856e+00 6.65964204e-01 8.52590923e+01 6.65669903e+00 7.61058215e+01 4.42272646e-01 1.16258849e+00 6.63439923e+01 -14.0540 -0.0012 -0.0010 -0.0009 6.5038 14.7563 32.3904 65.4331 68.3828 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 32.0421 65.4176 68.3693 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