Gaussian 09 GINC-KIMIK2062 CBGUSER 000138286 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 100.07430000000001 0 1 AuxInfo=1/0/N:7,8,4,5,3,6,2,1/E:(1,2)/CRV:6.3,8.1/rA:20O1CCCCC3CCHHHHHHHHHHHH/rB:;s2;s3;s4;s1s2s5;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17974.inp" -scrdir="/scratch/" chk=000138286.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 000138286 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 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 R20 1 2 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 8 8 8 6 3 6 7 8 4 9 10 5 11 12 6 13 14 15 16 17 18 19 20 1.2252 1.5391 1.522 1.5255 1.5294 1.5243 1.095 1.0978 1.5221 1.0964 1.0941 1.5082 1.092 1.0936 1.0959 1.0952 1.096 1.0961 1.0955 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 3 3 3 6 6 7 2 2 2 4 4 9 3 3 3 5 5 11 4 4 4 6 6 13 1 1 2 2 2 2 15 15 16 2 2 2 18 18 19 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 7 8 7 8 8 4 9 10 9 10 10 5 11 12 11 12 12 6 13 14 13 14 14 2 5 5 15 16 17 16 17 17 18 19 20 19 20 20 101.0413 111.5204 112.0866 111.4142 109.3466 111.0358 105.0369 112.7094 110.8626 111.7084 109.0045 107.505 104.488 110.2797 112.1848 110.248 111.9531 107.7009 102.2709 111.8434 111.3875 111.301 108.8715 110.8474 124.3724 123.3197 112.3059 111.1755 111.0883 111.3501 108.0214 106.9626 108.0654 110.9572 111.9051 111.0448 106.8633 107.9282 107.9462 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 6 6 6 7 7 7 8 8 8 3 3 7 7 8 8 3 3 3 6 6 6 8 8 8 3 3 3 6 6 6 7 7 7 2 2 2 9 9 9 10 10 10 3 3 3 11 11 11 12 12 12 4 4 13 13 14 14 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 4 9 10 4 9 10 4 9 10 1 5 1 5 1 5 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 5 11 12 5 11 12 5 11 12 6 13 14 6 13 14 6 13 14 1 2 1 2 1 2 -30.5786 -152.4228 87.017 -149.056 89.0998 -31.4604 85.7451 -36.0991 -156.6593 -168.3363 11.162 -49.782 129.7163 73.3344 -107.1673 178.2771 -61.3931 59.1104 66.2046 -173.4656 -52.9621 -55.9416 64.3882 -175.1083 -177.0194 -57.7564 62.9439 -65.8254 53.4376 174.1379 57.5154 176.7784 -62.5213 39.964 -78.4965 161.455 162.4579 43.9974 -76.0511 -78.8872 162.6523 42.6038 -31.3796 -150.5693 84.7673 87.1025 -32.0872 -156.7506 -153.0234 87.7868 -36.8766 -168.0646 12.4309 -48.494 132.0015 73.9823 -105.5221 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 120 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= 2598 LenP2D= 9788. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 2.96D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00170 0.00320 0.00476 0.00585 0.01581 0.02429 0.03733 0.04163 0.04493 0.05098 0.05263 0.05436 0.05544 0.05642 0.05659 0.05714 0.06068 0.06743 0.07048 0.07447 0.08136 0.08575 0.09664 0.10728 0.12952 0.15588 0.15859 0.16001 0.16012 0.16087 0.16157 0.17526 0.22373 0.24994 0.27044 0.27958 0.29050 0.29598 0.30683 0.31152 0.31753 0.33959 0.34101 0.34123 0.34146 0.34159 0.34188 0.34219 0.34227 0.34306 0.34410 0.34516 0.34869 0.92697 RFO step: Lambda=-3.51772700D-08. 1 2 3 0.00197007 0.00000303 0.00000000 0.00000280 0.00000023 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 2.37108 2.94113 2.93416 2.91866 2.94701 2.94314 2.08724 2.09382 2.92506 2.09000 2.08494 2.90453 2.08548 2.09664 2.08731 2.08988 2.08937 2.08716 2.08932 2.08953 1.79925 1.99336 1.94091 1.93788 1.86904 1.91688 1.83846 1.95841 1.91264 1.96467 1.91359 1.87595 1.81301 1.92641 1.95967 1.92342 1.96842 1.87348 1.83074 2.01451 1.93735 1.93967 1.87520 1.86297 2.17689 2.19039 1.91589 1.92448 1.93036 1.94320 1.89528 1.88252 1.88647 1.92563 1.95615 1.91347 1.88666 1.89508 1.88538 -0.51938 -2.66273 1.53789 -2.62368 1.51615 -0.56641 1.47805 -0.66530 -2.74786 -2.94334 0.20515 -0.80152 2.34698 1.29105 -1.84365 3.02868 -1.15796 0.93980 1.00347 3.10001 -1.08541 -1.06037 1.03617 3.13393 -3.00465 -0.90125 1.19226 -1.05116 1.05224 -3.13743 1.05480 -3.12498 -1.03147 0.64664 -1.41486 2.77875 2.78598 0.72448 -1.36509 -1.40999 2.81169 0.72212 -0.50512 -2.64579 1.51495 1.55845 -0.58222 -2.70467 -2.63142 1.51110 -0.61134 -2.94691 0.18772 -0.75852 2.37610 1.27360 -1.87496 0.00004 0.00000 0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00005 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 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 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00011 0.00001 0.00000 -0.00027 0.00012 0.00006 0.00003 0.00000 0.00019 0.00000 0.00004 -0.00006 -0.00005 -0.00012 0.00009 -0.00001 0.00003 0.00003 -0.00001 -0.00004 0.00002 0.00028 -0.00014 0.00003 -0.00022 0.00000 -0.00006 0.00026 0.00020 -0.00015 -0.00011 -0.00013 0.00004 -0.00012 -0.00006 0.00007 0.00017 -0.00010 0.00007 -0.00042 0.00003 -0.00005 0.00002 0.00037 -0.00003 0.00003 0.00000 -0.00005 0.00031 0.00005 -0.00016 -0.00013 -0.00004 -0.00003 -0.00002 -0.00005 -0.00007 0.00007 0.00011 -0.00034 -0.00027 -0.00040 -0.00054 -0.00047 -0.00060 -0.00064 -0.00057 -0.00070 0.00077 0.00067 0.00113 0.00103 0.00100 0.00090 -0.00186 -0.00189 -0.00170 -0.00208 -0.00212 -0.00192 -0.00183 -0.00186 -0.00166 -0.00253 -0.00266 -0.00257 -0.00270 -0.00282 -0.00273 -0.00280 -0.00293 -0.00283 -0.00012 -0.00017 0.00008 0.00007 0.00003 0.00027 -0.00027 -0.00032 -0.00007 0.00049 0.00077 0.00057 0.00040 0.00068 0.00048 0.00045 0.00073 0.00053 -0.00083 -0.00073 -0.00134 -0.00123 -0.00091 -0.00081 0.00009 -0.00011 0.00007 0.00002 0.00000 0.00002 -0.00002 0.00002 -0.00002 0.00000 -0.00003 0.00021 0.00004 0.00001 -0.00004 0.00003 -0.00001 -0.00005 0.00001 0.00002 -0.00016 0.00009 -0.00010 0.00016 -0.00014 0.00011 0.00006 -0.00013 -0.00025 0.00009 0.00010 0.00012 0.00001 0.00007 0.00006 -0.00002 -0.00022 0.00010 0.00007 0.00007 0.00008 -0.00007 0.00005 -0.00018 0.00007 -0.00006 -0.00001 -0.00005 0.00002 -0.00002 0.00003 0.00005 -0.00002 -0.00009 0.00016 0.00004 -0.00009 0.00005 -0.00008 -0.00068 -0.00075 -0.00065 -0.00082 -0.00089 -0.00079 -0.00097 -0.00104 -0.00094 0.00115 0.00110 0.00125 0.00120 0.00139 0.00134 -0.00082 -0.00080 -0.00084 -0.00079 -0.00077 -0.00081 -0.00078 -0.00076 -0.00080 -0.00102 -0.00108 -0.00104 -0.00133 -0.00139 -0.00135 -0.00116 -0.00122 -0.00118 0.00005 0.00003 -0.00018 -0.00002 -0.00004 -0.00025 0.00025 0.00024 0.00003 0.00069 0.00068 0.00082 0.00077 0.00076 0.00090 0.00073 0.00073 0.00086 -0.00117 -0.00112 -0.00108 -0.00103 -0.00131 -0.00126 -0.00003 -0.00010 0.00007 -0.00026 0.00011 0.00008 0.00001 0.00002 0.00017 0.00001 0.00001 0.00015 -0.00001 -0.00011 0.00005 0.00002 0.00002 -0.00001 0.00000 -0.00002 -0.00014 0.00038 -0.00023 0.00019 -0.00036 0.00011 0.00000 0.00013 -0.00005 -0.00007 0.00000 -0.00002 0.00005 -0.00005 -0.00001 0.00005 -0.00004 0.00000 0.00014 -0.00036 0.00011 -0.00012 0.00007 0.00019 0.00003 -0.00002 -0.00001 -0.00010 0.00032 0.00003 -0.00013 -0.00008 -0.00006 -0.00012 0.00014 -0.00001 -0.00015 0.00011 0.00004 -0.00102 -0.00102 -0.00105 -0.00136 -0.00136 -0.00139 -0.00162 -0.00161 -0.00164 0.00192 0.00177 0.00238 0.00223 0.00240 0.00224 -0.00268 -0.00269 -0.00253 -0.00288 -0.00289 -0.00273 -0.00261 -0.00263 -0.00246 -0.00355 -0.00374 -0.00361 -0.00402 -0.00421 -0.00408 -0.00396 -0.00414 -0.00401 -0.00007 -0.00014 -0.00010 0.00005 -0.00001 0.00003 -0.00002 -0.00008 -0.00004 0.00118 0.00145 0.00139 0.00117 0.00145 0.00138 0.00118 0.00145 0.00139 -0.00200 -0.00184 -0.00242 -0.00226 -0.00222 -0.00207 2.37106 2.94104 2.93423 2.91840 2.94712 2.94322 2.08725 2.09384 2.92523 2.09000 2.08495 2.90467 2.08547 2.09653 2.08736 2.08990 2.08939 2.08715 2.08932 2.08952 1.79912 1.99374 1.94068 1.93806 1.86868 1.91698 1.83846 1.95854 1.91260 1.96460 1.91358 1.87594 1.81306 1.92636 1.95967 1.92347 1.96838 1.87348 1.83088 2.01415 1.93746 1.93955 1.87527 1.86316 2.17692 2.19037 1.91588 1.92438 1.93069 1.94323 1.89515 1.88244 1.88641 1.92550 1.95629 1.91346 1.88650 1.89519 1.88542 -0.52040 -2.66375 1.53684 -2.62504 1.51479 -0.56780 1.47644 -0.66692 -2.74951 -2.94142 0.20691 -0.79913 2.34921 1.29345 -1.84140 3.02600 -1.16065 0.93727 1.00059 3.09712 -1.08814 -1.06298 1.03355 3.13147 -3.00820 -0.90498 1.18866 -1.05518 1.04803 -3.14151 1.05085 -3.12912 -1.03548 0.64657 -1.41499 2.77865 2.78603 0.72447 -1.36507 -1.41001 2.81161 0.72208 -0.50394 -2.64433 1.51634 1.55962 -0.58077 -2.70329 -2.63024 1.51256 -0.60996 -2.94891 0.18588 -0.76094 2.37384 1.27138 -1.87703 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000009 0.008442 0.001970 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.775413e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 8 8 8 6 3 6 7 8 4 9 10 5 11 12 6 13 14 15 16 17 18 19 20 1.2547 1.5564 1.5527 1.5445 1.5595 1.5574 1.1045 1.108 1.5479 1.106 1.1033 1.537 1.1036 1.1095 1.1046 1.1059 1.1056 1.1045 1.1056 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 3 3 3 6 6 7 2 2 2 4 4 9 3 3 3 5 5 11 4 4 4 6 6 13 1 1 2 2 2 2 15 15 16 2 2 2 18 18 19 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 7 8 7 8 8 4 9 10 9 10 10 5 11 12 11 12 12 6 13 14 13 14 14 2 5 5 15 16 17 16 17 17 18 19 20 19 20 20 103.0896 114.2113 111.206 111.0322 107.0882 109.8289 105.3358 112.2086 109.5864 112.5671 109.6404 107.4842 103.8779 110.3752 112.281 110.2038 112.7824 107.3427 104.8937 115.423 111.002 111.1348 107.4409 106.7405 124.7263 125.5001 109.7723 110.2646 110.6016 111.3371 108.5915 107.8603 108.0865 110.3302 112.0791 109.6338 108.0976 108.58 108.0244 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 6 6 6 7 7 7 8 8 8 3 3 7 7 8 8 3 3 3 6 6 6 8 8 8 3 3 3 6 6 6 7 7 7 2 2 2 9 9 9 10 10 10 3 3 3 11 11 11 12 12 12 4 4 13 13 14 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 4 9 10 4 9 10 4 9 10 1 5 1 5 1 5 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 5 11 12 5 11 12 5 11 12 6 13 14 6 13 14 6 13 14 1 2 1 2 1 -29.7582 -152.5634 88.1146 -150.3258 86.869 -32.453 84.6862 -38.119 -157.441 -168.6411 11.7542 -45.9235 134.4718 73.9715 -105.6331 173.5305 -66.3462 53.8465 57.4944 177.6177 -62.1896 -60.7549 59.3683 179.561 -172.1537 -51.6375 68.3116 -60.227 60.2891 -179.7617 60.4357 -179.0481 -59.099 37.05 -81.0655 159.2107 159.6251 41.5097 -78.2142 -80.7864 161.0981 41.3743 -28.9414 -151.5924 86.8003 89.2924 -33.3586 -154.9659 -150.7691 86.5799 -35.0274 -168.8453 10.7556 -43.4602 136.1407 72.9718 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 100.07430000000001 AuxInfo=1/0/N:7,8,4,5,3,6,2,1/E:(1,2)/CRV:6.3,8.1/rA:20O1CCCCC3CCHHHHHHHHHHHH/rB:;s2;s3;s4;s1s2s5;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.433763 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-0.83990 -0.17810 0.12726 0.73004 0.55792 -0.27733 -0.05940 1.20631 0.27901 0.85277 -1.02351 -1.15129 -1.14422 0.22956 0.35254 1.59409 -0.05722 0.61886 -0.06769 -0.08898 -0.12962 0.14580 0.56666 -0.07266 -0.05148 0.01087 0.12154 0.06671 -0.04730 0.04072 0.05743 1 O 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 O 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 1.13247 0.85919 0.97583 0.83789 1.31834 1.12449 0.95200 0.40738 0.22729 0.33638 1.17428 0.81399 0.72978 0.46018 0.88094 0.86643 0.86800 -0.03261 0.00305 -0.04391 1.17426 0.81418 0.72382 0.62868 0.85939 0.90518 0.91570 0.06743 0.19493 0.20544 1.17423 0.81426 0.72422 0.60097 0.89840 0.86535 0.92225 0.15892 0.08025 0.22637 1.17419 0.81418 0.72923 0.60174 0.88960 0.89308 0.93194 0.12252 0.09014 0.26055 1.17467 0.81372 0.79774 0.36227 0.92495 0.89040 0.64358 0.06501 0.06429 0.17861 1.17422 0.81425 0.72665 0.70367 0.89467 0.93308 0.89772 0.18885 0.23384 0.18730 1.17422 0.81425 0.72664 0.69846 0.91959 0.93253 0.87229 0.23092 0.23953 0.13650 0.51927 0.25070 0.51832 0.26386 0.51943 0.25963 0.51938 0.24838 0.51346 0.22863 0.51142 0.23982 0.51219 0.24957 0.51405 0.26845 0.51499 0.26804 0.51222 0.24666 0.51606 0.26133 0.51365 0.26331 -0.9704 2.9232 0.1357 3.0830 -47.3839 -57.0886 -47.6239 2.0814 -0.4025 -0.5072 3.3149 -6.3898 3.0749 2.0814 -0.4025 -0.5072 -4.5174 7.8906 1.6128 -2.9311 -5.2334 -0.1811 -3.7149 -5.5687 0.2375 -0.3909 -555.5272 -446.4599 -236.4255 -2.3575 -5.3693 6.0113 -0.8294 -1.0946 1.7345 -155.6390 -130.4407 -106.8111 3.4074 -0.8537 -1.2549 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.07430000000001 AuxInfo=1/0/N:7,8,4,5,3,6,2,1/E:(1,2)/CRV:6.3,8.1/rA:20O1CCCCC3CCHHHHHHHHHHHH/rB:;s2;s3;s4;s1s2s5;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.490941 0.000000 3.645673 1.556381 0.000000 3.656978 2.475906 1.557442 0.000000 2.485263 2.527424 2.444992 1.547874 0.000000 1.254724 1.552691 2.434700 2.445669 1.537009 0.000000 3.005945 1.544486 2.603724 3.832168 3.740659 2.552961 0.000000 3.141020 1.559488 2.571040 3.221533 3.446947 2.503174 2.539981 0.000000 4.565743 2.223022 1.104521 2.228433 3.421486 3.389097 3.109726 2.694711 0.000000 4.028402 2.192298 1.108001 2.193929 2.853078 2.910147 2.674345 3.495181 1.784097 0.000000 4.062530 2.895923 2.201873 1.105979 2.191246 2.941199 4.394974 3.081788 2.476131 3.093527 0.000000 4.567796 3.443831 2.223940 1.103302 2.221666 3.390552 4.646049 4.275500 2.723133 2.458914 1.779869 0.000000 2.769667 3.378748 3.415790 2.253994 1.103588 2.191688 4.654111 3.965405 4.284240 3.929595 2.473842 2.811445 0.000000 2.877684 3.149097 2.926127 2.204062 1.109493 2.148395 4.039131 4.341838 3.977848 2.913647 3.084713 2.451931 1.776018 0.000000 2.758515 2.187976 3.548594 4.586556 4.212076 2.780615 1.104558 2.787968 4.079855 3.711840 5.057913 5.487519 4.971561 4.538751 0.000000 4.052137 2.193292 2.919267 4.362191 4.590316 3.517715 1.105919 2.782218 3.038923 2.978087 4.826374 5.115184 5.525888 4.937988 1.794997 0.000000 3.268854 2.202402 2.834290 3.998758 3.798314 2.835214 1.105648 3.516226 3.496941 2.469798 4.782154 4.623906 4.794906 3.783018 1.786510 1.790176 0.000000 2.913392 2.201981 3.526528 4.085043 3.954224 2.739747 2.790235 1.104478 3.768580 4.352421 3.953255 5.175585 4.327806 4.819376 2.582359 3.137357 3.811881 0.000000 3.491426 2.224997 2.784154 2.929232 3.292616 2.767029 3.518849 1.105621 2.837957 3.855224 2.435226 3.962619 3.579284 4.332234 3.812550 3.801983 4.390063 1.789114 0.000000 4.149737 2.193959 2.879779 3.825661 4.346521 3.475290 2.769133 1.105733 2.598832 3.727413 3.655858 4.771505 4.951181 5.183656 3.127163 2.551822 3.788993 1.794652 1.789300 0.000000 2.4573416 2.1186878 1.5590658 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= 104 104 104 104 104 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 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= 2598 LenP2D= 9741. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 3.27D-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= 104 104 104 104 104 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -348.454467609743 -348.541680764608 -0.087213154866 -348.638698022450 -0.097017257842 -348.167954909360 0.470743113090 -348.641714804621 -0.473759895261 -348.694070199509 -0.052355394888 -348.694201422941 -0.000131223432 -348.694225452527 -0.000024029586 -348.694226516694 -0.000001064168 -348.694344523784 -0.000118007090 -348.694344620492 -0.000000096707 -348.694344607866 0.000000012626 -348.694344623388 -0.000000015522 -348.694344623968 -0.000000000580 -348.694344624002 -0.000000000034 -348.694344623996 0.000000000006 -348.694344624 16 3.474480916064e+02 -1.607996812939e+03 5.137682494393e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15922178. 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. -3.81778923e-01 1.15005896e+00 5.33735006e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.020936290 -0.044401299 -0.003945150 -0.002459601 0.011248390 0.010818159 0.001386910 0.011453236 -0.001178607 -0.014933451 0.009283240 0.000294481 -0.002454384 0.010018169 -0.008211771 -0.005819003 0.007549065 0.001805550 0.006436338 -0.005480013 0.001751400 0.001753390 -0.001798909 -0.007735935 0.002949220 0.006047763 -0.000902879 0.002123989 -0.000141031 0.006531797 -0.001564535 0.001377617 -0.005958382 -0.005306554 0.004663815 0.000912605 -0.004204849 -0.009342810 0.000519763 -0.004338387 -0.004577456 0.006012267 0.003716212 -0.004442585 -0.002090327 0.002714703 0.006334032 -0.000070753 -0.002313542 -0.000498269 0.005939658 0.003531308 -0.004803109 -0.000494603 -0.004960477 0.001610967 -0.005010053 0.002806423 0.005899187 0.001012780 0.044401299 0.008317116 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -348.701742532445 -348.701750388874 -0.000007856429 -348.701750370876 0.000000017998 -348.701750400973 -0.000000030097 -348.701750408405 -0.000000007433 -348.701750408725 -0.000000000319 -348.701750408729 -0.000000000005 -348.701750408732 -0.000000000002 -348.701750409 8 3.468804394512e+02 -1.594855672910e+03 5.075676521618e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15921443. 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 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 -18.753559 -9.981309 -9.918856 -9.904497 -9.903416 -9.898684 -9.891735 -9.884798 -0.948894 -0.770485 -0.698499 -0.627256 -0.620110 -0.576533 -0.521052 -0.448495 -0.435691 -0.410638 -0.391856 -0.381206 -0.373602 -0.359382 -0.341514 -0.331768 -0.319667 -0.315820 -0.305350 -0.290860 -0.285089 -0.282288 -0.192761 -0.062785 0.078110 0.084260 0.098680 0.110995 0.117849 0.127900 0.137789 0.142147 0.152451 0.162809 0.168736 0.174264 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1.530396 1.308596 1.215862 1.347677 1.364565 1.626101 1.550767 1.262446 1.517084 1.780128 2.111498 1.358213 2.760713 2.269752 2.109064 2.157372 2.244628 1.676797 2.112430 2.118861 2.398659 2.647950 1.828385 1.973782 2.174768 2.537827 2.446054 2.950320 3.041968 2.920861 3.025245 3.133331 3.058993 2.888003 2.572277 2.673575 2.630883 2.648245 2.646638 2.591162 2.735429 2.676816 3.033154 2.624833 2.798490 2.736891 5.181322 57.417191 57.407265 57.407305 57.398360 57.398000 57.376503 57.379749 105.842462 3.468804394512D+02 PT426.100S 2017-07-12T16:27:46.000+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 O C C C C C C C H H H H H H H H H H H H -0.171256 0.279863 -0.489010 -0.465218 -0.507160 0.084776 -0.754255 -0.744916 0.230025 0.217826 0.220932 0.232244 0.257910 0.248756 0.238246 0.217506 0.216974 0.241114 0.222608 0.223036 0.00000 -9.89868 -9.89173 -9.88480 -0.94889 -0.77049 -0.69850 -0.62726 -0.62011 -0.57653 -0.52105 -0.44850 -0.43569 -0.41064 -0.39186 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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|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 -18.75356 -9.98131 -9.91886 -9.90450 -9.90342 -9.89868 -9.89173 -9.88480 -0.94889 -0.77049 -0.69850 -0.62726 -0.62011 -0.57653 -0.52105 -0.44850 -0.43569 -0.41064 -0.39186 -0.38121 -0.37360 -0.35938 -0.34151 -0.33177 -0.31967 -0.31582 -0.30535 -0.29086 -0.28509 -0.28229 -0.19276 -0.06278 0.07811 0.08426 0.09868 0.11100 0.11785 0.12790 0.13779 0.14215 0.15245 0.16281 0.16874 0.17426 0.18302 0.19619 0.19837 0.20664 0.21919 0.23248 0.24213 0.26273 0.26684 0.28264 0.29148 0.31328 0.31593 0.33792 0.35333 0.37210 0.37718 0.40359 0.40783 0.43662 0.44610 0.45900 0.47032 0.49075 0.51288 0.53417 0.54035 0.60192 0.66254 0.67215 0.79796 0.82497 0.85024 0.89086 0.91557 0.94430 0.95498 0.99142 1.00487 1.06170 1.07891 1.10292 1.11532 1.13056 1.14826 1.19366 1.19729 1.25848 1.27250 1.33344 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95 96 97 98 99 100 101 102 103 104 1 O 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 1.13254 0.85913 0.97849 0.85331 1.30177 1.11025 0.95709 0.41056 0.24474 0.34813 1.17437 0.81401 0.72727 0.49574 0.87034 0.85165 0.85410 -0.02789 0.01273 -0.02247 1.17432 0.81421 0.72280 0.64862 0.84632 0.89667 0.90995 0.07271 0.18468 0.19930 1.17430 0.81428 0.72358 0.62254 0.88759 0.85045 0.91743 0.15771 0.08442 0.21564 1.17426 0.81419 0.72635 0.63379 0.87557 0.88254 0.92238 0.12826 0.10015 0.24239 1.17476 0.81376 0.79737 0.38080 0.91161 0.87801 0.62609 0.06847 0.05715 0.18113 1.17425 0.81428 0.72501 0.71233 0.88354 0.92904 0.89336 0.18357 0.22835 0.19124 1.17427 0.81428 0.72521 0.70894 0.91178 0.92676 0.86046 0.22893 0.23772 0.13727 0.51469 0.26180 0.51378 0.27525 0.51490 0.26919 0.51473 0.25865 0.50847 0.23722 0.50474 0.25714 0.50765 0.25255 0.50992 0.27919 0.51099 0.27539 0.50899 0.25085 0.51202 0.26719 0.50980 0.27193 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O C C C C C C C H H H H H H H H H H H H -0.196024 0.250149 -0.469561 -0.447926 -0.499886 0.110854 -0.734974 -0.725604 0.223508 0.210969 0.215910 0.226613 0.254307 0.238119 0.239797 0.210897 0.213626 0.240165 0.220791 0.218273 0.00000 -4.31977366e-01 1.17206740e+00 5.13169840e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0980 2.9791 0.1304 3.1777 -47.3843 -57.1494 -48.0197 2.2571 -0.4096 -0.4614 3.4668 -6.2983 2.8314 2.2571 -0.4096 -0.4614 -5.9176 8.9951 1.4586 -4.0957 -4.8435 -0.1484 -3.9049 -5.2098 -0.1721 -0.2325 -572.7642 -467.1122 -238.1262 1.4856 -9.7163 10.8974 -1.2433 -4.1117 1.5387 -160.0013 -134.7232 -110.2957 2.8550 -2.1458 -0.7160 0 -348.7017504 3.827E-9 2.016E-5 2.5775067,-4.6826062,2.1050995,1.6781233,-0.3045368,-0.3430125 C01 [X(C7H12O1)] -0.4319774 1.1720674 0.051317 @ 0.000005999 -0.000042435 0.000024370 0.000062323 0.000015410 0.000043288 -0.000015453 0.000004599 -0.000030948 0.000000085 0.000041065 -0.000001004 -0.000050347 0.000005619 0.000052447 0.000021175 0.000017597 -0.000054210 -0.000015417 -0.000015325 -0.000021868 -0.000024092 -0.000004902 0.000019776 0.000009606 -0.000003128 -0.000001641 0.000003757 -0.000012558 0.000009034 0.000003678 0.000004279 -0.000006012 0.000003696 -0.000005478 0.000007400 0.000004650 0.000005759 -0.000015623 -0.000010775 -0.000003802 -0.000016197 -0.000005167 -0.000006400 0.000001882 0.000014079 0.000002684 0.000000328 -0.000003593 0.000003064 0.000002026 -0.000004101 -0.000002510 0.000003288 0.000006787 -0.000012440 -0.000014177 -0.000006891 0.000008903 -0.000002158 100.07430000000001 AuxInfo=1/0/N:7,8,4,5,3,6,2,1/E:(1,2)/CRV:6.3,8.1/rA:20O1CCCCC3CCHHHHHHHHHHHH/rB:;s2;s3;s4;s1s2s5;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000138286 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C7H12O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 100.07430000000001 0 1 AuxInfo=1/0/N:7,8,4,5,3,6,2,1/E:(1,2)/CRV:6.3,8.1/rA:20O1CCCCC3CCHHHHHHHHHHHH/rB:;s2;s3;s4;s1s2s5;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18432.inp" -scrdir="/scratch/" chk=000138286-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 000138286 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 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| 0.000232 0.000057 0.013003 0.004911 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.873222e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 391.7058587222 104 240 104 31 31 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 0 100.07430000000001 AuxInfo=1/0/N:7,8,4,5,3,6,2,1/E:(1,2)/CRV:6.3,8.1/rA:20O1CCCCC3CCHHHHHHHHHHHH/rB:;s2;s3;s4;s1s2s5;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.490941 0.000000 3.645672 1.556380 0.000000 3.656978 2.475905 1.557442 0.000000 2.485262 2.527423 2.444992 1.547874 0.000000 1.254723 1.552691 2.434699 2.445669 1.537009 0.000000 3.005944 1.544486 2.603723 3.832168 3.740659 2.552961 0.000000 3.141019 1.559489 2.571039 3.221532 3.446946 2.503174 2.539980 0.000000 4.565743 2.223021 1.104521 2.228434 3.421486 3.389097 3.109726 2.694711 0.000000 4.028402 2.192298 1.108002 2.193930 2.853079 2.910147 2.674345 3.495181 1.784097 0.000000 4.062530 2.895923 2.201873 1.105979 2.191247 2.941200 4.394974 3.081788 2.476131 3.093528 0.000000 4.567796 3.443830 2.223940 1.103302 2.221667 3.390552 4.646049 4.275500 2.723133 2.458914 1.779869 0.000000 2.769668 3.378748 3.415790 2.253994 1.103588 2.191688 4.654111 3.965406 4.284240 3.929596 2.473843 2.811445 0.000000 2.877684 3.149096 2.926127 2.204062 1.109493 2.148395 4.039131 4.341837 3.977848 2.913647 3.084713 2.451931 1.776017 0.000000 2.758515 2.187977 3.548594 4.586556 4.212077 2.780616 1.104558 2.787968 4.079854 3.711839 5.057914 5.487519 4.971562 4.538751 0.000000 4.052137 2.193293 2.919267 4.362192 4.590316 3.517715 1.105920 2.782218 3.038923 2.978087 4.826375 5.115185 5.525888 4.937988 1.794996 0.000000 3.268854 2.202402 2.834290 3.998758 3.798314 2.835214 1.105648 3.516225 3.496941 2.469798 4.782154 4.623906 4.794907 3.783018 1.786509 1.790177 0.000000 2.913392 2.201981 3.526527 4.085043 3.954224 2.739747 2.790235 1.104478 3.768580 4.352421 3.953255 5.175585 4.327806 4.819376 2.582360 3.137357 3.811881 0.000000 3.491425 2.224997 2.784153 2.929231 3.292615 2.767029 3.518848 1.105622 2.837957 3.855224 2.435225 3.962619 3.579284 4.332233 3.812551 3.801983 4.390063 1.789115 0.000000 4.149736 2.193960 2.879778 3.825661 4.346521 3.475291 2.769133 1.105734 2.598832 3.727413 3.655857 4.771505 4.951181 5.183656 3.127164 2.551822 3.788993 1.794652 1.789301 0.000000 C7H12O 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 0 100.07430000000001 AuxInfo=1/0/N:7,8,4,5,3,6,2,1/E:(1,2)/CRV:6.3,8.1/rA:20O1CCCCC3CCHHHHHHHHHHHH/rB:;s2;s3;s4;s1s2s5;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 2.4573422 2.1186883 1.5590660 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= 2598 LenP2D= 9741. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 3.27D-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= 104 104 104 104 104 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -348.473770749526 -348.554405260851 -0.080634511326 -348.628483637063 -0.074078376212 -348.091651580949 0.536832056114 -348.644779002285 -0.553127421335 -348.701380350802 -0.056601348517 -348.701719957567 -0.000339606765 -348.701766267055 -0.000046309488 -348.701769379911 -0.000003112856 -348.701757502516 0.000011877395 -348.701757533622 -0.000000031106 -348.701757548383 -0.000000014761 -348.701757590677 -0.000000042294 -348.701757592186 -0.000000001508 -348.701757592249 -0.000000000064 -348.701757592252 -0.000000000002 -348.701757592 16 3.468804570760e+02 -1.594855766279e+03 5.075676928890e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=15921619. IVT= 52462 IEndB= 52462 NGot= 402653184 MDV= 387692193 LenX= 387692193 LenY= 387680936 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= 402652876 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=15922295. 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= 3.59D-15 1.59D-09 XBig12= 8.14D+01 3.50D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.59D-15 1.59D-09 XBig12= 9.81D+00 1.01D+00. 60 vectors produced by pass 2 Test12= 3.59D-15 1.59D-09 XBig12= 1.09D-02 1.19D-02. 60 vectors produced by pass 3 Test12= 3.59D-15 1.59D-09 XBig12= 2.87D-06 1.78D-04. 26 vectors produced by pass 4 Test12= 3.59D-15 1.59D-09 XBig12= 1.42D-10 2.22D-06. 3 vectors produced by pass 5 Test12= 3.59D-15 1.59D-09 XBig12= 7.01D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 269 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 73.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 79.664 0.896 75.327 0.560 0.014 65.253 119.474 8.207 132.980 2.562 1.289 104.127 (Enter /mnt/data/applications/G09/g09/l716.exe) PT418.800S 2017-07-12T16:30:26.000+02:00 -18.75356 -9.98131 -9.91885 -9.90449 -9.90342 -9.89868 -9.89173 -9.88480 -0.94889 -0.77049 -0.69850 -0.62726 -0.62011 -0.57653 -0.52105 -0.44849 -0.43569 -0.41064 -0.39185 -0.38121 -0.37360 -0.35938 -0.34151 -0.33177 -0.31967 -0.31582 -0.30535 -0.29086 -0.28509 -0.28229 -0.19276 -0.06278 0.07811 0.08426 0.09868 0.11099 0.11785 0.12790 0.13779 0.14215 0.15245 0.16281 0.16874 0.17426 0.18302 0.19619 0.19837 0.20663 0.21919 0.23248 0.24213 0.26273 0.26685 0.28264 0.29149 0.31328 0.31592 0.33792 0.35333 0.37211 0.37719 0.40359 0.40783 0.43661 0.44610 0.45900 0.47033 0.49075 0.51289 0.53416 0.54034 0.60192 0.66256 0.67215 0.79796 0.82497 0.85024 0.89086 0.91557 0.94429 0.95498 0.99142 1.00487 1.06170 1.07891 1.10292 1.11532 1.13056 1.14826 1.19366 1.19729 1.25850 1.27250 1.33343 1.40421 1.71593 22.41674 22.55238 22.57452 22.63857 22.64983 22.65792 22.68122 41.56182 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 C C C C C C C H H H H H H H H H H H H -0.196015 0.250333 -0.469541 -0.448080 -0.499855 0.110834 -0.735051 -0.725672 0.223513 0.210968 0.215950 0.226643 0.254289 0.238101 0.239810 0.210904 0.213640 0.240164 0.220797 0.218267 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O C C C C C C C -0.196015 0.250333 -0.035060 -0.005486 -0.007465 0.110834 -0.070697 -0.046445 0.00000 -4.69809275e-01 -1.15601920e+00 -7.70826941e-02 7.96640543e+01 8.96248738e-01 7.53273089e+01 5.60067999e-01 1.37417477e-02 6.52528108e+01 -18.1887 -14.6479 -3.5269 -0.0007 -0.0006 0.0006 71.4758 183.3155 198.2457 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 71.3400 183.2997 198.2298 210.1446 230.2024 280.2667 332.7405 360.2009 480.2267 519.9406 560.9232 621.2278 662.2975 795.5883 821.8904 886.1287 917.1287 942.8909 951.6818 973.7844 1028.9627 1035.9813 1058.1178 1072.9488 1158.8589 1199.0224 1216.7146 1227.1722 1244.8055 1269.5388 1305.6283 1315.8399 1369.9106 1390.2971 1427.3110 1457.1005 1466.1151 1473.9976 1476.6586 1483.4055 1488.3301 1652.2135 2975.6757 2977.3294 2984.4117 2988.8329 3005.8792 3057.4425 3066.4930 3069.7466 3073.8572 3078.7884 3083.1454 3086.8192 2.9271 1.2995 1.8431 1.8459 1.1508 2.6998 2.3323 2.0596 3.4038 2.0857 3.4518 3.3293 3.4622 1.9732 1.8599 1.9021 2.3532 1.5738 1.5728 1.3154 1.8603 1.6457 1.5728 2.4150 1.6586 1.8203 2.2330 2.5153 1.6841 1.4271 1.3505 1.6449 1.1866 1.2031 1.0798 1.0554 1.0501 1.0708 1.0722 1.0686 1.0722 11.5100 1.0343 1.0360 1.0657 1.0623 1.0644 1.0995 1.0959 1.1003 1.0992 1.1022 1.1007 1.0994 0.0088 0.0257 0.0427 0.0480 0.0359 0.1249 0.1521 0.1574 0.4625 0.3322 0.6399 0.7570 0.8948 0.7359 0.7402 0.8800 1.1662 0.8244 0.8393 0.7349 1.1605 1.0407 1.0375 1.6380 1.3124 1.5418 1.9477 2.2318 1.5375 1.3552 1.3564 1.6780 1.3120 1.3702 1.2961 1.3203 1.3299 1.3707 1.3774 1.3854 1.3993 18.5122 5.3958 5.4111 5.5924 5.5912 5.6660 6.0556 6.0719 6.1088 6.1190 6.1556 6.1644 6.1719 4.3052 0.4204 0.4903 1.3904 1.0327 3.1151 1.0302 0.1627 3.4307 2.8902 1.1845 1.5629 1.4605 13.7517 3.7323 2.4569 3.6687 3.5931 10.0137 2.5468 15.6147 4.0433 2.5285 53.1994 18.7055 1.8835 7.5494 5.9500 8.4042 2.5471 0.5108 1.6180 16.4129 16.5982 21.1032 1.9522 1.2595 16.0587 5.2075 19.0720 12.5838 150.5661 32.5052 19.0200 13.0583 38.0576 29.4452 22.7180 16.2262 13.4588 51.8510 37.3872 19.5578 37.0319 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 -0.02 0.22 -0.01 -0.01 0.02 -0.01 -0.05 0.12 -0.03 0.04 -0.02 0.01 0.01 -0.24 -0.01 -0.01 0.01 -0.08 -0.01 -0.09 0.13 0.05 -0.02 -0.04 0.00 0.26 0.03 -0.20 0.12 -0.06 0.21 0.02 -0.01 -0.02 0.01 -0.13 0.14 -0.46 0.22 -0.17 -0.36 -0.04 -0.03 -0.14 -0.10 -0.03 -0.15 -0.17 0.00 -0.06 0.07 0.12 -0.08 0.18 -0.02 0.04 0.22 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