Gaussian 09 GINC-KIMIK2022 CBGUSER 000190923 EM64L-G09RevD.01 17-Oct-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 208.12929999999994 0 1 AuxInfo=1/0/N:15,16,12,13,11,8,6,9,7,10,14,5,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,14.1,16.1/rA:26O1OO1NNC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5s6;;s4s8;s1s6s8;s4s6;s8;s9;s2s3s7;s12;s13s15;s7;s11;s4;s12;s13;s15;s16;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21886.inp" -scrdir="/scratch/" chk=000190923.chk nprocshared=4 mem=7GB #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 000190923 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 11 12 12 13 13 15 15 16 10 14 26 14 9 11 19 7 24 25 7 10 11 14 17 9 10 12 13 18 15 20 16 21 16 22 23 1.2215 1.3895 0.9915 1.2006 1.4145 1.3914 1.0166 1.4786 1.0227 1.0244 1.5151 1.4723 1.3647 1.5332 1.1314 1.4093 1.4827 1.4115 1.4157 1.1043 1.3873 1.0964 1.3876 1.0865 1.4089 1.0888 1.0918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A40 A41 A42 A43 14 9 9 11 7 7 24 7 7 10 5 5 5 6 6 14 9 9 10 4 4 8 1 1 6 4 4 6 8 8 15 9 9 16 2 2 3 12 12 16 13 13 15 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 26 11 19 19 24 25 25 10 11 11 6 14 17 14 17 17 10 12 12 8 13 13 6 8 8 6 18 18 15 20 20 16 21 21 3 7 7 16 22 22 15 23 23 112.7596 120.6653 119.4173 119.9103 110.185 110.9866 105.5616 120.0186 118.9704 120.9994 118.3026 106.4925 106.9227 107.817 108.5699 108.3961 121.4287 118.7368 119.8345 119.1861 119.8625 120.9514 123.366 121.4446 115.1863 122.517 116.0434 121.4373 120.5312 118.1611 121.3077 118.836 120.6937 120.4702 119.4463 108.0965 132.4296 120.0449 120.3326 119.6224 120.8994 119.7812 119.3194 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D58 D59 D60 D61 D62 D63 D64 26 26 11 11 19 19 9 9 19 19 24 24 24 25 25 25 10 10 10 11 11 11 7 7 11 11 7 7 10 10 5 5 6 6 17 17 10 10 12 12 9 9 12 12 9 9 10 10 4 4 8 8 8 8 20 20 9 9 21 21 12 12 22 22 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 156 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 26 26 26 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= 6786 NPrTT= 35346 LenC2= 6196 LenP2D= 21155. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 6.30D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00493 0.00551 0.01178 0.01449 0.01639 0.01664 0.01748 0.01830 0.01895 0.02017 0.02028 0.02076 0.02102 0.02112 0.02143 0.02174 0.02238 0.02892 0.04605 0.04766 0.05323 0.06367 0.06968 0.15430 0.15820 0.15867 0.15995 0.16000 0.16001 0.16033 0.16090 0.16377 0.17921 0.20328 0.21736 0.22018 0.22480 0.22582 0.23927 0.24489 0.24675 0.25366 0.25990 0.26568 0.29893 0.30762 0.31901 0.33165 0.33911 0.34175 0.34618 0.34901 0.34973 0.35317 0.38477 0.40429 0.40753 0.42230 0.43232 0.43578 0.43858 0.44117 0.44879 0.45211 0.46318 0.46479 0.47820 0.49177 0.51886 0.80981 1.01563 RFO step: Lambda=-6.86542966D-09. 1 2 3 0.00151299 0.00000189 0.00000000 0.00000171 0.00000015 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 A40 A41 A42 A43 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 D58 D59 D60 D61 D62 D63 D64 2.42245 2.64390 1.87962 2.35531 2.64951 2.61776 1.92905 2.77824 1.93093 1.93718 2.88309 2.77899 2.61191 2.90343 2.10390 2.70164 2.80924 2.68514 2.68791 2.06890 2.65164 2.06941 2.65254 2.07315 2.69081 2.06864 2.07013 1.89948 2.12643 2.07050 2.08624 1.99717 1.97455 1.99390 2.07736 2.10579 2.09972 1.99280 1.88449 1.92361 1.95119 1.87122 1.83415 2.11095 2.07032 2.10188 2.07145 2.10656 2.10516 2.12452 2.13676 2.02183 2.13552 2.02301 2.12465 2.11044 2.04520 2.12754 2.08551 2.09548 2.10219 2.14505 1.93369 2.20191 2.09133 2.10035 2.09151 2.10360 2.08668 2.09290 -0.08528 3.12847 0.00738 -3.13813 -3.12788 0.00980 0.00477 -3.13251 3.13997 0.00270 0.52328 2.70488 -1.58386 -1.80139 0.38021 2.37465 1.28467 -0.86112 -2.86248 -1.82964 2.30775 0.30639 0.07409 -3.08008 -3.09468 0.03433 3.08730 -0.05887 -0.02667 3.11035 -3.12486 0.09177 -0.91869 2.29794 1.10536 -1.96119 0.00262 -3.13506 3.13625 -0.00143 3.10624 -0.02267 -0.02724 3.12703 0.00292 -3.13751 3.13659 -0.00384 -3.13810 0.00290 -0.00050 3.14050 -0.00246 3.13961 3.13792 -0.00320 0.00100 -3.14126 -3.14000 0.00093 0.00046 -3.14046 3.14158 0.00066 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00011 0.00000 -0.00006 -0.00001 0.00002 0.00000 -0.00004 0.00005 0.00001 0.00009 0.00002 -0.00002 0.00001 -0.00005 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00001 0.00000 0.00000 -0.00019 -0.00015 -0.00026 -0.00018 0.00017 0.00000 0.00012 0.00000 -0.00018 -0.00010 0.00008 0.00007 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00004 0.00003 0.00002 -0.00002 -0.00002 0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00006 -0.00012 0.00020 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00042 0.00003 0.00001 0.00003 -0.00001 0.00001 -0.00004 -0.00001 -0.00002 0.00001 0.00386 0.00382 0.00381 0.00460 0.00455 0.00455 -0.00194 -0.00196 -0.00204 -0.00187 -0.00188 -0.00196 -0.00004 0.00003 -0.00012 -0.00004 -0.00002 -0.00006 0.00005 0.00002 0.00002 -0.00036 0.00011 -0.00028 0.00019 -0.00019 0.00000 -0.00002 0.00004 0.00002 0.00009 0.00001 0.00005 -0.00003 -0.00001 -0.00001 0.00003 0.00002 -0.00004 -0.00004 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00003 -0.00003 0.00001 0.00001 0.00003 0.00002 -0.00001 -0.00002 -0.00005 -0.00006 -0.00005 -0.00006 -0.00007 -0.00006 -0.00002 -0.00001 -0.00003 -0.00003 -0.00002 -0.00004 -0.00003 -0.00004 -0.00001 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00007 0.00006 0.00005 0.00004 0.00007 0.00007 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 0.00002 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 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 0.00004 0.00009 0.00000 -0.00005 -0.00002 0.00002 0.00000 -0.00004 0.00004 0.00001 0.00008 0.00001 -0.00002 -0.00002 -0.00005 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00001 0.00000 -0.00001 -0.00021 -0.00017 -0.00023 -0.00016 0.00016 0.00000 0.00010 0.00000 -0.00019 -0.00009 0.00009 0.00008 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00004 0.00002 0.00002 -0.00002 -0.00002 0.00004 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00006 -0.00011 0.00019 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00041 0.00002 -0.00002 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00003 -0.00001 0.00381 0.00376 0.00376 0.00454 0.00449 0.00449 -0.00196 -0.00196 -0.00207 -0.00190 -0.00190 -0.00201 -0.00007 -0.00001 -0.00013 -0.00006 -0.00001 -0.00004 0.00005 0.00003 0.00009 -0.00030 0.00016 -0.00024 0.00026 -0.00013 0.00001 -0.00002 0.00004 0.00001 0.00010 0.00004 0.00007 0.00000 -0.00001 -0.00001 0.00003 0.00002 -0.00004 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 2.42248 2.64399 1.87963 2.35526 2.64950 2.61778 1.92905 2.77820 1.93096 1.93719 2.88318 2.77901 2.61189 2.90341 2.10385 2.70166 2.80921 2.68514 2.68791 2.06891 2.65164 2.06941 2.65254 2.07315 2.69082 2.06864 2.07013 1.89943 2.12644 2.07050 2.08623 1.99696 1.97439 1.99367 2.07719 2.10595 2.09972 1.99290 1.88450 1.92342 1.95110 1.87131 1.83423 2.11094 2.07033 2.10189 2.07146 2.10657 2.10515 2.12448 2.13678 2.02185 2.13551 2.02298 2.12469 2.11044 2.04520 2.12755 2.08552 2.09548 2.10219 2.14499 1.93358 2.20210 2.09132 2.10035 2.09151 2.10361 2.08668 2.09290 -0.08487 3.12849 0.00736 -3.13812 -3.12788 0.00983 0.00476 -3.13249 3.13994 0.00269 0.52708 2.70863 -1.58010 -1.79686 0.38470 2.37915 1.28272 -0.86308 -2.86454 -1.83154 2.30585 0.30439 0.07402 -3.08009 -3.09481 0.03427 3.08728 -0.05890 -0.02662 3.11038 -3.12477 0.09147 -0.91854 2.29771 1.10562 -1.96132 0.00263 -3.13508 3.13629 -0.00142 3.10634 -0.02264 -0.02718 3.12703 0.00291 -3.13752 3.13661 -0.00382 -3.13814 0.00286 -0.00051 3.14049 -0.00246 3.13960 3.13792 -0.00321 0.00100 -3.14126 -3.14000 0.00093 0.00047 -3.14046 -3.14159 0.00067 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.007792 0.001513 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.250080e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 11 12 12 13 13 15 15 16 10 14 26 14 9 11 19 7 24 25 7 10 11 14 17 9 10 12 13 18 15 20 16 21 16 22 23 1.2819 1.3991 0.9947 1.2464 1.4021 1.3853 1.0208 1.4702 1.0218 1.0251 1.5257 1.4706 1.3822 1.5364 1.1133 1.4296 1.4866 1.4209 1.4224 1.0948 1.4032 1.0951 1.4037 1.0971 1.4239 1.0947 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A40 A41 A42 A43 14 9 9 11 7 7 24 7 7 10 5 5 5 6 6 14 9 9 10 4 4 8 1 1 6 4 4 6 8 8 15 9 9 16 2 2 3 12 12 16 13 13 15 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 26 11 19 19 24 25 25 10 11 11 6 14 17 14 17 17 10 12 12 8 13 13 6 8 8 6 18 18 15 20 20 16 21 21 3 7 7 16 22 22 15 23 23 108.8319 121.8354 118.6308 119.5329 114.4294 113.1336 114.2423 119.0238 120.6528 120.3049 114.179 107.9736 110.2147 111.7951 107.2128 105.0889 120.9488 118.6208 120.4288 118.6854 120.6972 120.617 121.7259 122.4275 115.8424 122.3564 115.9097 121.7334 120.9191 117.1816 121.8993 119.4911 120.0622 120.4467 122.9025 110.7923 126.1602 119.8242 120.3411 119.8347 120.5277 119.558 119.9143 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D57 D58 D59 D60 D61 D62 D63 26 26 11 11 19 19 9 9 19 19 24 24 24 25 25 25 10 10 10 11 11 11 7 7 11 11 7 7 10 10 5 5 6 6 17 17 10 10 12 12 9 9 12 12 9 9 10 10 4 4 8 8 8 8 20 20 9 9 21 21 12 12 22 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 14 14 9 9 9 9 11 11 11 11 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 14 14 14 14 14 14 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 3 7 8 13 8 13 6 18 6 18 6 14 17 6 14 17 5 14 17 5 14 17 1 8 1 8 4 18 4 18 2 3 2 3 2 3 4 13 4 13 1 6 1 6 15 20 15 20 16 21 16 21 16 22 16 22 15 23 15 23 13 23 13 -4.8862 179.2481 0.4229 -179.8014 -179.2142 0.5616 0.2731 -179.4794 179.9069 0.1544 29.9816 154.9781 -90.7485 -103.2123 21.7843 136.0577 73.6063 -49.3383 -164.0078 -104.8309 132.2245 17.5551 4.2451 -176.4758 -177.3122 1.9669 176.889 -3.3727 -1.5281 178.2101 -179.0414 5.2583 -52.6373 131.6624 63.3323 -112.368 0.1503 -179.6256 179.694 -0.082 177.9744 -1.2991 -1.561 179.1655 0.1671 -179.7662 179.7132 -0.2201 -179.7999 0.1661 -0.0285 179.9375 -0.1408 179.8865 179.7894 -0.1833 0.0571 -179.981 -179.9087 0.0532 0.0265 -179.9352 -180.0007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.12929999999994 AuxInfo=1/0/N:15,16,12,13,11,8,6,9,7,10,14,5,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,14.1,16.1/rA:26O1OO1NNC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5s6;;s4s8;s1s6s8;s4s6;s8;s9;s2s3s7;s12;s13s15;s7;s11;s4;s12;s13;s15;s16;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.080549 0.000000 4.370447 2.238797 0.000000 4.093500 4.279371 5.022367 0.000000 2.630832 3.542677 2.896823 4.986143 0.000000 2.374427 3.074331 3.291977 2.416613 2.570235 0.000000 2.916780 2.367422 2.505111 3.787730 1.478561 1.515140 0.000000 2.362241 5.428367 5.281083 2.435348 4.432834 2.494862 3.902456 0.000000 3.631381 5.353949 5.641202 1.414480 5.254444 2.847235 4.361619 1.409267 0.000000 1.221474 4.466782 4.153851 2.872356 2.952878 1.472319 2.587546 1.482748 2.522648 0.000000 3.591585 3.006170 3.867082 1.391441 3.808621 1.364700 2.482153 2.811618 2.438130 2.469777 0.000000 2.828271 6.764546 6.360666 3.718731 5.329492 3.800150 5.087104 1.411501 2.427163 2.504655 4.222912 0.000000 4.818827 6.633031 6.942201 2.449342 6.648780 4.262298 5.775974 2.458173 1.415740 3.823420 3.725885 2.816130 0.000000 3.998492 1.389499 1.200556 4.272489 2.413249 2.463279 1.533151 4.771438 5.034533 3.611200 2.975808 5.985089 6.391394 0.000000 4.214231 7.794752 7.513563 4.208587 6.678954 4.924695 6.315311 2.430345 2.794128 3.781710 5.057324 1.387324 2.432791 7.139535 0.000000 5.032316 7.732115 7.761411 3.707364 7.241307 5.104238 6.599209 2.809801 2.413449 4.292490 4.851506 2.422196 1.387607 7.307836 1.408926 0.000000 3.702577 2.422345 3.299386 4.080847 2.107159 2.160461 1.131414 4.530406 4.825763 3.326051 2.755311 5.755898 6.206481 2.173820 6.929619 7.115639 0.000000 4.521416 2.364817 3.820013 2.122433 4.169054 2.157263 2.701955 3.913958 3.409752 3.484641 1.104261 5.324611 4.571309 2.840375 6.116500 5.797398 2.689543 0.000000 5.110032 4.643635 5.646841 1.016599 5.869393 3.325051 4.575045 3.352944 2.108739 3.888873 2.092912 4.531025 2.640996 4.893669 4.793934 4.018661 4.742832 2.385771 0.000000 2.502304 7.104445 6.441862 4.589869 5.131642 4.138776 5.200921 2.157564 3.412310 2.685687 4.848945 1.096370 3.912367 6.157746 2.169665 3.426145 5.923906 5.946246 5.476954 0.000000 5.775350 6.899992 7.447455 2.690553 7.388225 4.886282 6.366421 3.443172 2.180589 4.700955 4.077814 3.902575 1.086451 6.861250 3.418942 2.152853 6.699884 4.722189 2.450653 4.998817 0.000000 4.884221 8.806769 8.388808 5.297312 7.455201 5.901659 7.233749 3.419233 3.882840 4.656443 6.122293 2.153066 3.411906 8.079054 1.088760 2.164928 7.872339 7.191173 5.865998 2.506882 4.308795 0.000000 6.101000 8.713943 8.781949 4.595038 8.333057 6.169027 7.671754 3.901521 3.407740 5.384150 5.826239 3.405095 2.149983 8.344700 2.164162 1.091797 8.164057 6.714266 4.734671 4.322514 2.480845 2.481715 0.000000 2.304828 4.341656 3.888987 5.114286 1.022676 2.788848 2.067731 4.266442 5.210786 2.832195 4.070460 5.021242 6.558553 3.322665 6.379145 7.037504 2.436648 4.565662 6.038873 4.731361 7.359501 7.093718 8.120605 0.000000 2.373806 3.955189 2.715473 5.171935 1.024351 2.829425 2.078538 4.324102 5.270646 2.889971 4.116697 5.073240 6.618973 2.630211 6.432740 7.095724 2.980472 4.598962 6.094722 4.775259 7.420322 7.143408 8.178858 1.630104 0.000000 5.883563 0.991450 2.367963 4.944324 4.310878 3.942193 3.268193 6.186914 6.046769 5.283595 3.783232 7.505196 7.261038 1.994890 8.493624 8.381040 3.384772 3.076297 5.198987 7.857350 7.458398 9.502540 9.329804 5.187383 4.602283 0.000000 1.1823243 0.3324009 0.2793622 -10.03645 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162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80700 -18.77039 -18.72869 -14.07137 -13.95962 -10.03645 -9.97657 -9.97372 -9.96531 -9.95262 -9.92593 -9.92417 -9.92105 -9.91684 -9.91443 -9.91402 -1.03785 -0.96061 -0.95033 -0.91186 -0.81074 -0.79626 -0.74041 -0.70812 -0.69561 -0.65287 -0.59970 -0.58630 -0.57545 -0.54268 -0.51460 -0.49552 -0.48182 -0.47009 -0.43746 -0.41990 -0.41705 -0.41049 -0.40647 -0.40060 -0.39728 -0.38371 -0.37429 -0.35499 -0.34684 -0.34594 -0.34050 -0.32531 -0.32491 -0.31974 -0.28195 -0.25488 -0.24323 -0.23797 -0.21042 -0.19812 -0.16041 -0.08305 -0.05860 -0.03744 -0.03246 0.02269 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-0.02434 0.39119 0.45061 0.17716 -0.04612 0.16583 0.02097 0.18051 0.33845 -0.12501 0.17545 0.08689 -0.03294 0.19328 0.12945 -0.03502 0.09279 -0.11408 0.14689 0.20792 0.11667 -0.03956 -0.14455 0.05938 0.01003 -0.02861 -0.38509 -0.05530 -0.17926 0.01448 -0.35912 -0.05268 0.28612 -0.12910 0.09152 0.16643 -0.14197 0.19505 -0.00910 0.06978 0.12487 0.15926 -0.12440 0.06820 0.01397 -0.17608 -0.05428 0.13000 -0.06420 -0.12849 -0.15881 -0.02235 -0.00527 0.47482 0.31332 -1.21430 -0.31069 -0.63400 -0.43818 -0.48734 1.06167 0.04953 -0.47027 0.47101 -0.44440 0.54463 0.00304 0.26457 0.16939 -0.11612 -0.15722 0.51783 0.01277 -0.36141 0.31468 -0.24934 -0.05012 0.22127 0.01018 0.01556 -0.32214 -0.03919 -0.35829 0.09765 -0.05459 -0.08621 0.39404 0.37129 -0.16463 -0.00962 0.00954 0.02201 -0.01985 0.00761 0.03765 -0.05567 -0.00171 -0.02761 0.01134 0.00140 0.00651 -0.01284 0.00121 0.00309 -0.00481 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13239 0.85929 0.96407 0.84531 1.30817 1.08982 1.02570 0.42045 0.26335 0.32530 1.13232 0.85944 0.94875 0.87938 1.21040 1.11894 1.13615 0.46672 0.33743 0.35834 1.13246 0.85921 0.97777 0.81920 1.05851 1.20557 1.14736 0.34150 0.32524 0.30769 1.15909 0.83118 0.82122 0.74918 0.98563 1.02101 1.11919 0.11680 0.21657 0.39357 1.15938 0.83098 0.84337 0.78630 1.20416 0.91286 0.94552 0.51039 0.15385 0.18050 1.17427 0.81389 0.74441 0.41778 0.89809 0.89138 0.84108 -0.12019 -0.10309 0.17228 1.17430 0.81404 0.72570 0.65630 0.86911 0.89008 0.85568 0.09369 0.14768 0.11921 1.17428 0.81377 0.75279 0.44072 0.92459 0.88914 0.82626 -0.08000 -0.08034 0.14088 1.17436 0.81385 0.76343 0.34317 0.89775 0.85582 0.83204 -0.07693 -0.00525 0.12436 1.17444 0.81368 0.78139 0.29700 0.92414 0.85295 0.76891 0.08980 0.14531 0.15988 1.17437 0.81403 0.75606 0.51937 0.83173 0.94575 0.81830 0.13503 0.18526 0.19456 1.17437 0.81399 0.75498 0.55534 0.92348 0.91209 0.78458 0.03906 0.19444 0.20796 1.17430 0.81409 0.74830 0.51599 0.90482 0.91467 0.82839 0.05909 0.18741 0.23926 1.17465 0.81382 0.81291 0.22871 0.76334 0.79084 0.88916 0.15263 0.07215 0.12471 1.17436 0.81412 0.75275 0.53014 0.93314 0.89692 0.79915 0.07305 0.09834 0.18563 1.17440 0.81411 0.75812 0.52687 0.94220 0.88570 0.78620 0.12687 0.01074 0.18052 0.50127 0.24001 0.50576 0.20258 0.49650 0.19003 0.50894 0.21034 0.51862 0.24530 0.51800 0.24324 0.51723 0.24856 0.50323 0.20579 0.50055 0.20405 0.47362 0.15419 4.5582 -5.3980 2.3726 7.4529 -90.7504 -84.2013 -92.0722 7.1362 -1.0795 -7.6628 -1.7425 4.8067 -3.0642 7.1362 -1.0795 -7.6628 87.5068 -4.3175 17.2914 10.4640 -24.2974 33.6160 -11.7762 -14.1864 22.0538 2.7256 -3574.8982 -722.4312 -460.9215 40.0158 -25.2266 -155.8332 123.5130 40.4866 146.0032 -679.9095 -702.3133 -187.7689 -51.2874 1.8559 -6.7127 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.12929999999994 AuxInfo=1/0/N:15,16,12,13,11,8,6,9,7,10,14,5,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,14.1,16.1/rA:26O1OO1NNC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5s6;;s4s8;s1s6s8;s4s6;s8;s9;s2s3s7;s12;s13s15;s7;s11;s4;s12;s13;s15;s16;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.297102 0.000000 3.252451 2.324951 0.000000 4.148990 4.749740 5.991397 0.000000 3.299305 3.675325 2.755727 4.665941 0.000000 2.405932 2.868152 3.601468 2.424605 2.515258 0.000000 2.896544 2.417476 2.484731 3.817993 1.470182 1.525668 0.000000 2.428365 4.487761 5.313734 2.435970 4.563432 2.505675 3.912221 0.000000 3.713389 5.092930 6.223928 1.402063 5.140489 2.864636 4.389092 1.429647 0.000000 1.281903 3.310934 3.849006 2.867500 3.248379 1.470580 2.582121 1.486584 2.537671 0.000000 3.645521 3.737540 4.836681 1.385260 3.471623 1.382164 2.527496 2.820065 2.435917 2.474726 0.000000 2.897339 5.431788 6.089415 3.726051 5.615263 3.821315 5.101565 1.420915 2.451331 2.523601 4.240594 0.000000 4.904038 6.395711 7.600707 2.454606 6.519430 4.286628 5.810573 2.477572 1.422379 3.842276 3.732685 2.834789 0.000000 2.819864 1.399089 1.246376 4.853363 2.432302 2.535532 1.536427 4.455350 5.197881 3.031830 3.684210 5.414738 6.589220 0.000000 4.299634 6.652954 7.472372 4.229116 6.882895 4.962153 6.349642 2.457008 2.827193 3.815518 5.086409 1.403189 2.455262 6.744157 0.000000 5.129084 7.065751 8.133896 3.727770 7.267721 5.144454 6.643821 2.841513 2.441144 4.328079 4.877034 2.446197 1.403664 7.245682 1.423918 0.000000 3.944571 2.645767 3.090883 3.967594 2.128875 2.138333 1.113335 4.637693 4.831867 3.465757 2.585756 5.931383 6.219294 2.119127 7.092606 7.210542 0.000000 4.564004 4.036667 5.154171 2.107828 3.673755 2.168133 2.763054 3.912552 3.392814 3.483184 1.094816 5.332164 4.562399 3.998133 6.133190 5.807831 2.366044 0.000000 5.169466 5.524930 6.874439 1.020808 5.448370 3.336652 4.613689 3.356511 2.092706 3.888160 2.086879 4.539017 2.637701 5.703513 4.811461 4.031669 4.575126 2.368796 0.000000 2.542584 5.388077 5.742844 4.586963 5.586721 4.144213 5.193198 2.154026 3.429287 2.691715 4.855987 1.095084 3.929432 5.271711 2.189092 3.453060 6.140260 5.944879 5.476702 0.000000 5.866257 7.043213 8.370792 2.699874 7.144902 4.912887 6.407335 3.470153 2.188626 4.724080 4.082542 3.931851 1.097064 7.291567 3.452067 2.175885 6.657850 4.708118 2.445848 5.026443 0.000000 4.966199 7.464938 8.176506 5.323792 7.736549 5.942666 7.268294 3.449317 3.921847 4.694581 6.156747 2.172352 3.442452 7.550548 1.094679 2.185590 8.068271 7.213606 5.890318 2.534882 4.350967 0.000000 6.203142 8.107244 9.224471 4.615297 8.335264 6.210692 7.718956 3.936970 3.434039 5.423530 5.850180 3.437150 2.165037 8.330930 2.187096 1.095463 8.251001 6.721437 4.745576 4.361740 2.499994 2.514832 0.000000 3.558229 4.465327 3.728933 4.386020 1.021802 2.626435 2.109046 4.402497 4.851960 3.308958 3.346418 5.453684 6.154292 3.326779 6.622964 6.920043 2.677551 3.575526 5.112842 5.527634 6.732555 7.489234 7.949864 0.000000 3.111287 3.815226 2.316446 5.382807 1.025112 3.108809 2.096783 4.841293 5.651901 3.455302 4.263742 5.695667 7.012884 2.444268 7.029858 7.600183 2.914677 4.595658 6.242108 5.468355 7.743382 7.782535 8.678088 1.719041 0.000000 3.731693 0.994654 2.400994 5.648795 4.388211 3.784864 3.284255 5.148675 5.869720 3.999362 4.704441 5.917971 7.118915 1.960916 7.142734 7.669313 3.546115 5.024764 6.433559 5.735557 7.811861 7.862177 8.694180 5.246132 4.340873 0.000000 1.1812469 0.3295071 0.2948694 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= 174 174 174 174 174 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6786 NPrTT= 35346 LenC2= 6209 LenP2D= 21183. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 6.71D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 176 176 176 176 176 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -759.064418420622 -758.269419183347 0.794999237275 -758.994783357232 -0.725364173885 -759.298179913282 -0.303396556049 -759.356695927336 -0.058516014054 -759.393747660072 -0.037051732736 -759.397213123297 -0.003465463226 -759.397563655630 -0.000350532332 -759.397626464352 -0.000062808722 -759.397644811263 -0.000018346911 -759.397647737387 -0.000002926124 -759.397567938282 0.000079799105 -759.397568010569 -0.000000072288 -759.397568228126 -0.000000217557 -759.397568328762 -0.000000100636 -759.397568350396 -0.000000021634 -759.397568353053 -0.000000002656 -759.397568353222 -0.000000000169 -759.397568353246 -0.000000000025 -759.397568353254 -0.000000000007 -759.397568353 20 7.566035172959e+02 -3.886613783261e+03 1.314630500810e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.79333515e+00 -2.12375063e+00 9.33457196e-01 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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.016144789 0.070980836 -0.041207163 -0.000722278 -0.030121268 -0.003050116 -0.017747036 0.062694581 0.032281844 -0.003346026 0.011443853 -0.006206556 -0.005459457 -0.004821187 -0.000619927 0.005474793 0.007102198 -0.003904870 -0.022194862 0.001678706 -0.013295609 -0.002847432 0.001722459 -0.000953306 -0.004220667 -0.019701268 0.009177821 0.021015535 -0.058449647 0.035140295 0.012608186 -0.019020419 0.011322192 -0.006323937 0.007808068 -0.005178370 -0.004599121 -0.003275105 0.000809519 0.013378814 -0.049047105 -0.030997342 0.007796595 0.006922269 -0.002060037 0.013170771 -0.000106214 0.002400107 0.001674831 0.011108762 0.011445555 0.003899987 0.004409272 -0.002002102 0.001548536 -0.002285692 0.001343191 -0.001290998 -0.001547556 0.000478368 0.001359569 -0.005861639 0.003225338 0.002740392 0.002949096 -0.000990021 0.002477325 -0.000835304 0.000882033 -0.000169531 -0.000788796 -0.005196352 -0.001977504 0.002684443 0.004260084 -0.000101694 0.004356656 0.002895421 0.070980836 0.017870953 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -759.418911593070 -759.419008383030 -0.000096789960 -759.419007093242 0.000001289788 -759.419008958293 -0.000001865051 -759.419141504801 -0.000132546508 -759.419140841375 0.000000663426 -759.419141829368 -0.000000987993 -759.419141934794 -0.000000105426 -759.419141992832 -0.000000058039 -759.419141994484 -0.000000001652 -759.419141994689 -0.000000000205 -759.419141994679 0.000000000010 -759.419141994707 -0.000000000029 -759.419141995 13 7.558698776734e+02 -3.883095744758e+03 1.313442140240e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.802494 -18.758230 -18.728907 -14.076586 -13.967661 -10.030803 -9.977986 -9.974566 -9.971730 -9.954200 -9.930750 -9.929209 -9.927546 -9.922793 -9.919137 -9.917756 -1.009206 -0.930154 -0.926819 -0.915033 -0.809490 -0.791929 -0.736234 -0.706749 -0.693624 -0.650912 -0.600859 -0.585871 -0.574171 -0.539435 -0.514204 -0.500972 -0.483726 -0.456996 -0.435396 -0.418825 -0.413498 -0.410877 -0.401814 -0.400984 -0.391560 -0.388392 -0.373335 -0.354233 -0.345219 -0.333349 -0.330230 -0.324470 -0.321631 -0.315896 -0.267052 -0.253489 -0.240896 -0.228585 -0.202100 -0.193483 -0.172077 -0.087698 -0.060176 -0.038124 -0.034360 0.018006 0.027832 0.045739 0.083976 0.088488 0.094085 0.113391 0.114943 0.121428 0.133493 0.137045 0.150622 0.163627 0.167840 0.173857 0.189678 0.203419 0.204661 0.209164 0.216384 0.230417 0.243276 0.253060 0.261810 0.273626 0.274930 0.279935 0.290923 0.306118 0.319670 0.322746 0.331206 0.333708 0.342264 0.345688 0.354400 0.356726 0.366580 0.372863 0.378169 0.394640 0.402505 0.414442 0.422884 0.425583 0.435827 0.455938 0.468696 0.482689 0.491548 0.500387 0.510218 0.517598 0.538083 0.540702 0.550312 0.576714 0.587483 0.596317 0.605329 0.616326 0.618969 0.637946 0.646069 0.673079 0.683415 0.704665 0.731402 0.758313 0.789431 0.789661 0.798910 0.809366 0.858358 0.861432 0.876025 0.880737 0.904874 0.925250 0.935687 0.949886 0.966797 0.985574 0.992322 1.028773 1.038113 1.056467 1.075921 1.114652 1.116829 1.121862 1.138909 1.188973 1.203079 1.241197 1.294265 1.296218 1.425509 1.452384 1.467683 1.648653 1.727118 1.741783 22.262173 22.437600 22.472732 22.541536 22.560271 22.610366 22.639967 22.660710 22.687426 22.724610 22.766469 31.469665 31.498411 41.475960 41.547412 41.587140 29.116033 29.116859 29.117396 22.044820 22.048831 15.957503 15.954669 15.954329 15.954915 15.957851 15.954556 15.956150 15.952188 15.953189 15.955546 15.954402 2.509110 2.844960 2.264232 2.201134 1.766874 1.568792 1.730428 1.677076 1.668112 1.700283 1.552552 1.672117 1.651544 1.772251 1.374760 1.455789 1.420626 1.441561 1.232547 1.533495 1.942346 1.489303 1.479329 1.302564 1.682901 1.480573 1.763957 1.577966 1.942982 1.446466 1.404499 2.093565 1.348754 1.814164 2.391233 1.298752 1.323655 2.326004 1.817219 2.281594 1.739633 1.691540 1.542827 2.247649 1.723939 1.209318 1.803451 1.568542 1.348235 1.430502 1.446585 1.817317 1.378694 1.169598 1.282737 1.962668 1.382569 1.787554 1.766784 1.692165 1.815491 1.794500 1.333168 1.352448 1.476701 1.433584 1.451681 1.469188 1.485339 1.600618 1.908931 1.695516 1.904559 1.405825 2.309874 1.544723 1.680313 1.824293 2.020817 1.802922 1.667422 1.936909 1.711522 1.772710 1.617667 1.618116 2.325516 2.224531 2.180999 2.185980 1.854496 1.866886 1.946284 2.174974 2.726702 2.333764 1.808928 2.540748 2.314241 2.273714 2.335157 2.144610 2.078426 2.429968 2.700770 2.807412 2.788920 2.238260 2.086292 2.564508 2.319880 2.597143 2.372831 2.300513 2.916097 2.775304 2.543849 2.772785 2.532011 2.886829 2.748348 2.668697 2.833319 2.847868 2.903224 2.989085 2.924613 2.942540 2.864779 2.764784 2.915184 2.821804 2.780593 2.945545 2.703519 2.790447 2.827554 2.690196 3.003070 2.858855 3.138293 2.910866 3.299972 3.330914 3.427147 4.852017 5.193052 5.226021 57.411093 57.401210 57.406060 57.408246 57.404182 57.403067 57.404873 57.397897 57.396025 57.389650 57.381081 80.071836 80.073089 105.853003 105.841888 105.842208 7.558698776734D+02 PT4940.700S 2017-10-17T20:39:05.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O N N C C C C C C C C C C C H H H H H H H H H H -0.233857 -0.447858 -0.174503 -0.413448 -0.527311 0.270106 -0.345784 0.197909 0.277409 -0.007508 -0.374453 -0.360288 -0.386325 0.177083 -0.257606 -0.205734 0.258719 0.291655 0.313469 0.280713 0.236081 0.238756 0.234207 0.290977 0.295403 0.372190 0.00000 -10.03080 -9.97799 -9.97457 -9.97173 -9.95420 -9.93075 -9.92921 -9.92755 -9.92279 -9.91914 -9.91776 -1.00921 -0.93015 -0.92682 -0.91503 -0.80949 -0.79193 -0.73623 -0.70675 -0.69362 -0.65091 -0.60086 -0.58587 -0.57417 -0.53944 -0.51420 -0.50097 -0.48373 -0.45700 -0.43540 -0.41883 -0.41350 -0.41088 -0.40181 -0.40098 -0.39156 -0.38839 -0.37334 -0.35423 -0.34522 -0.33335 -0.33023 -0.32447 -0.32163 -0.31590 -0.26705 -0.25349 -0.24090 -0.22859 -0.20210 -0.19348 -0.17208 -0.08770 -0.06018 -0.03812 -0.03436 0.01801 0.02783 0.04574 0.08398 0.08849 0.09409 0.11339 0.11494 0.12143 0.13349 0.13704 0.15062 0.16363 0.16784 0.17386 0.18968 0.20342 0.20466 0.20916 0.21638 0.23042 0.24328 0.25306 0.26181 0.27363 0.27493 0.27993 0.29092 0.30612 0.31967 0.32275 0.33121 0.33371 0.34226 0.34569 0.35440 0.35673 0.36658 0.37286 0.37817 0.39464 0.40251 0.41444 0.42288 0.42558 0.43583 0.45594 0.46870 0.48269 0.49155 0.50039 0.51022 0.51760 0.53808 0.54070 0.55031 0.57671 0.58748 0.59632 0.60533 0.61633 0.61897 0.63795 0.64607 0.67308 0.68341 0.70466 0.73140 0.75831 0.78943 0.78966 0.79891 0.80937 0.85836 0.86143 0.87603 0.88074 0.90487 0.92525 0.93569 0.94989 0.96680 0.98557 0.99232 1.02877 1.03811 1.05647 1.07592 1.11465 1.11683 1.12186 1.13891 1.18897 1.20308 1.24120 1.29427 1.29622 1.42551 1.45238 1.46768 1.64865 1.72712 1.74178 22.26217 22.43760 22.47273 22.54154 22.56027 22.61037 22.63997 22.66071 22.68743 22.72461 22.76647 31.46967 31.49841 41.47596 41.54741 41.58714 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80249 -18.75823 -18.72891 -14.07659 -13.96766 -10.03080 -9.97799 -9.97457 -9.97173 -9.95420 -9.93075 -9.92921 -9.92755 -9.92279 -9.91914 -9.91776 -1.00921 -0.93015 -0.92682 -0.91503 -0.80949 -0.79193 -0.73623 -0.70675 -0.69362 -0.65091 -0.60086 -0.58587 -0.57417 -0.53944 -0.51420 -0.50097 -0.48373 -0.45700 -0.43540 -0.41883 -0.41350 -0.41088 -0.40181 -0.40098 -0.39156 -0.38839 -0.37334 -0.35423 -0.34522 -0.33335 -0.33023 -0.32447 -0.32163 -0.31590 -0.26705 -0.25349 -0.24090 -0.22859 -0.20210 -0.19348 -0.17208 -0.08770 -0.06018 -0.03812 -0.03436 0.01801 0.02783 0.04574 0.08398 0.08849 0.09409 0.11339 0.11494 0.12143 0.13349 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13252 0.85917 0.97131 0.87430 1.25774 1.09412 1.01584 0.40115 0.26727 0.37748 1.13236 0.85937 0.95407 0.88739 1.24239 1.20799 0.99606 0.47355 0.44293 0.21783 1.13254 0.85914 0.97847 0.84807 1.03937 1.04763 1.28854 0.29976 0.28056 0.44993 1.15908 0.83119 0.82265 0.74061 0.98805 0.99084 1.15336 0.11431 0.15343 0.44834 1.15926 0.83120 0.82909 0.77183 1.14078 1.04778 0.90215 0.44729 0.28897 0.17444 1.17434 0.81392 0.74839 0.41450 0.89057 0.90222 0.81249 -0.13562 -0.20921 0.25691 1.17430 0.81402 0.72894 0.65009 0.87462 0.92719 0.81450 0.07121 0.16029 0.05034 1.17431 0.81379 0.74993 0.46847 0.91698 0.90410 0.80158 -0.10563 -0.15706 0.24219 1.17436 0.81387 0.76277 0.35121 0.91452 0.86080 0.80450 -0.10721 -0.04751 0.18957 1.17450 0.81369 0.77776 0.35211 0.91276 0.87578 0.72457 0.02573 0.11562 0.18834 1.17437 0.81406 0.75707 0.51358 0.82525 0.98101 0.78702 0.15718 0.18127 0.22648 1.17440 0.81400 0.75558 0.56372 0.92618 0.95160 0.72919 0.04721 0.18061 0.21315 1.17433 0.81411 0.74712 0.52887 0.89840 0.93597 0.79783 0.05687 0.16086 0.26116 1.17469 0.81391 0.80972 0.23845 0.78416 0.80813 0.82041 0.13775 0.13602 0.11111 1.17439 0.81415 0.75248 0.54147 0.92412 0.92391 0.76291 0.04579 0.07009 0.24637 1.17444 0.81413 0.75820 0.53659 0.94235 0.91118 0.74303 0.13035 -0.03885 0.23507 0.51107 0.26718 0.51450 0.22332 0.49464 0.18780 0.50895 0.20868 0.51414 0.25865 0.51495 0.24928 0.51513 0.25237 0.50140 0.22940 0.48921 0.18988 0.47327 0.14729 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O N N C C C C C C C C C C C H H H H H H H H H H -0.250899 -0.413943 -0.224009 -0.401861 -0.592791 0.331492 -0.265500 0.191333 0.283118 0.039129 -0.417281 -0.355643 -0.375507 0.165638 -0.255682 -0.206478 0.221750 0.262177 0.317556 0.282373 0.227214 0.235770 0.232503 0.269195 0.320912 0.379434 0.00000 2.22086190e+00 -2.11569513e+00 1.99234997e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.6449 -5.3776 0.5064 7.8128 -94.1279 -82.1779 -89.6306 1.9808 -5.1481 2.5447 -5.4824 6.4676 -0.9852 1.9808 -5.1481 2.5447 124.1378 -42.5738 8.8987 35.6937 -15.3355 37.1384 -28.2882 15.1083 -1.6063 1.0827 -3682.7834 -714.8415 -330.1642 87.6618 -128.4372 26.4242 -32.1961 -90.3058 -31.2114 -708.8489 -671.5374 -216.2390 -15.3547 -2.1433 -39.4322 0 -759.419142 4.809E-9 5.27E-6 -4.0760577,4.8084956,-0.7324379,1.4726769,-3.8274497,1.8919436 C01 [X(C11H10N2O3)] 2.2208619 -2.1156951 0.199235 @ -0.000006886 0.000005814 -0.000007461 -0.000006726 0.000001744 -0.000003143 -0.000011720 0.000008031 -0.000005507 0.000002339 0.000004274 0.000000273 0.000009019 -0.000017281 -0.000011530 -0.000000650 -0.000003052 -0.000007916 -0.000008586 0.000006690 0.000003080 -0.000002600 0.000003430 0.000002679 -0.000001675 -0.000005766 0.000000706 0.000006250 -0.000003239 -0.000000588 -0.000003857 0.000000739 0.000002344 0.000000422 -0.000001169 -0.000000255 0.000000099 0.000001820 0.000001928 0.000018469 -0.000007473 0.000014305 -0.000000010 -0.000000492 0.000001145 -0.000000584 -0.000000913 0.000001861 -0.000003996 0.000001404 -0.000005749 0.000001150 -0.000000249 -0.000000459 -0.000001289 -0.000001047 0.000002772 0.000000265 -0.000000130 -0.000000292 -0.000000404 -0.000001024 0.000002747 0.000000048 -0.000000653 0.000000848 -0.000000278 -0.000000955 0.000002665 0.000002836 0.000002013 0.000004388 0.000008227 0.000006013 0.000004642 0.000000139 0.000001470 -0.000003484 208.12929999999994 AuxInfo=1/0/N:15,16,12,13,11,8,6,9,7,10,14,5,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,14.1,16.1/rA:26O1OO1NNC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5s6;;s4s8;s1s6s8;s4s6;s8;s9;s2s3s7;s12;s13s15;s7;s11;s4;s12;s13;s15;s16;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000190923 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H10N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.12929999999994 0 1 AuxInfo=1/0/N:15,16,12,13,11,8,6,9,7,10,14,5,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,14.1,16.1/rA:26O1OO1NNC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5s6;;s4s8;s1s6s8;s4s6;s8;s9;s2s3s7;s12;s13s15;s7;s11;s4;s12;s13;s15;s16;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23097.inp" -scrdir="/scratch/" chk=000190923-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000190923 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 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 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| 0.000152 0.000042 0.119805 0.024270 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.916790e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1054.3645794004 180 424 180 57 57 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.12929999999994 AuxInfo=1/0/N:15,16,12,13,11,8,6,9,7,10,14,5,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,14.1,16.1/rA:26O1OO1NNC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5s6;;s4s8;s1s6s8;s4s6;s8;s9;s2s3s7;s12;s13s15;s7;s11;s4;s12;s13;s15;s16;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.297101 0.000000 3.252451 2.324950 0.000000 4.148990 4.749739 5.991396 0.000000 3.299306 3.675325 2.755727 4.665941 0.000000 2.405932 2.868152 3.601468 2.424605 2.515258 0.000000 2.896544 2.417475 2.484730 3.817993 1.470182 1.525668 0.000000 2.428366 4.487760 5.313734 2.435970 4.563433 2.505674 3.912221 0.000000 3.713389 5.092930 6.223927 1.402063 5.140489 2.864635 4.389091 1.429646 0.000000 1.281904 3.310933 3.849006 2.867500 3.248379 1.470580 2.582121 1.486584 2.537671 0.000000 3.645521 3.737541 4.836681 1.385259 3.471623 1.382164 2.527497 2.820065 2.435916 2.474726 0.000000 2.897340 5.431788 6.089415 3.726052 5.615263 3.821315 5.101566 1.420916 2.451331 2.523602 4.240594 0.000000 4.904038 6.395711 7.600707 2.454607 6.519431 4.286628 5.810573 2.477571 1.422380 3.842276 3.732685 2.834789 0.000000 2.819863 1.399089 1.246376 4.853363 2.432302 2.535532 1.536426 4.455349 5.197881 3.031829 3.684210 5.414738 6.589220 0.000000 4.299635 6.652954 7.472372 4.229116 6.882895 4.962153 6.349642 2.457008 2.827194 3.815518 5.086409 1.403189 2.455262 6.744157 0.000000 5.129084 7.065750 8.133895 3.727771 7.267721 5.144454 6.643821 2.841513 2.441144 4.328079 4.877033 2.446196 1.403664 7.245681 1.423917 0.000000 3.944571 2.645767 3.090883 3.967593 2.128875 2.138333 1.113335 4.637693 4.831867 3.465757 2.585757 5.931384 6.219294 2.119127 7.092607 7.210541 0.000000 4.564004 4.036667 5.154171 2.107828 3.673755 2.168133 2.763054 3.912552 3.392814 3.483183 1.094816 5.332164 4.562399 3.998133 6.133190 5.807831 2.366044 0.000000 5.169466 5.524930 6.874439 1.020808 5.448370 3.336652 4.613689 3.356511 2.092706 3.888160 2.086878 4.539017 2.637701 5.703513 4.811461 4.031669 4.575126 2.368796 0.000000 2.542584 5.388077 5.742845 4.586964 5.586721 4.144213 5.193198 2.154027 3.429287 2.691715 4.855987 1.095084 3.929432 5.271712 2.189092 3.453059 6.140260 5.944879 5.476702 0.000000 5.866257 7.043213 8.370792 2.699874 7.144902 4.912887 6.407335 3.470153 2.188627 4.724080 4.082542 3.931851 1.097063 7.291567 3.452067 2.175885 6.657851 4.708118 2.445848 5.026443 0.000000 4.966200 7.464939 8.176506 5.323793 7.736550 5.942667 7.268294 3.449318 3.921848 4.694582 6.156748 2.172352 3.442452 7.550548 1.094679 2.185590 8.068271 7.213606 5.890318 2.534882 4.350966 0.000000 6.203142 8.107244 9.224471 4.615298 8.335264 6.210692 7.718956 3.936970 3.434039 5.423530 5.850180 3.437150 2.165037 8.330930 2.187095 1.095464 8.251001 6.721437 4.745576 4.361739 2.499994 2.514832 0.000000 3.558229 4.465327 3.728933 4.386020 1.021801 2.626435 2.109046 4.402497 4.851959 3.308957 3.346419 5.453684 6.154292 3.326779 6.622964 6.920042 2.677551 3.575525 5.112843 5.527634 6.732555 7.489235 7.949863 0.000000 3.111287 3.815226 2.316446 5.382807 1.025113 3.108809 2.096783 4.841293 5.651900 3.455301 4.263742 5.695667 7.012883 2.444268 7.029858 7.600182 2.914678 4.595658 6.242108 5.468355 7.743382 7.782535 8.678087 1.719041 0.000000 3.731693 0.994655 2.400994 5.648795 4.388212 3.784864 3.284255 5.148675 5.869720 3.999362 4.704442 5.917972 7.118915 1.960916 7.142735 7.669312 3.546115 5.024764 6.433559 5.735557 7.811862 7.862178 8.694180 5.246132 4.340874 0.000000 C11H10N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.12929999999994 AuxInfo=1/0/N:15,16,12,13,11,8,6,9,7,10,14,5,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,14.1,16.1/rA:26O1OO1NNC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5s6;;s4s8;s1s6s8;s4s6;s8;s9;s2s3s7;s12;s13s15;s7;s11;s4;s12;s13;s15;s16;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1812468 0.3295071 0.2948693 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= 6786 NPrTT= 35346 LenC2= 6209 LenP2D= 21183. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 6.71D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 176 176 176 176 176 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -759.077947457754 -758.023957749545 1.053989708208 -758.904304173032 -0.880346423486 -759.318595929677 -0.414291756646 -759.366241287333 -0.047645357656 -759.412460754032 -0.046219466698 -759.418004456851 -0.005543702820 -759.419023615180 -0.001019158329 -759.419086573942 -0.000062958761 -759.419110310603 -0.000023736661 -759.419114702692 -0.000004392089 -759.419138942647 -0.000024239955 -759.419138144874 0.000000797773 -759.419139365497 -0.000001220623 -759.419139310708 0.000000054789 -759.419139444585 -0.000000133878 -759.419139447650 -0.000000003065 -759.419139447939 -0.000000000289 -759.419139447969 -0.000000000030 -759.419139447956 0.000000000013 -759.419139448 20 7.558698679549e+02 -3.883095730895e+03 1.313442144092e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773233. IVT= 118258 IEndB= 118258 NGot= 939524096 MDV= 806715644 LenX= 806715644 LenY= 806682803 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= 16290 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662812. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.66D-15 1.23D-09 XBig12= 5.13D+02 1.03D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.66D-15 1.23D-09 XBig12= 1.40D+02 1.95D+00. 78 vectors produced by pass 2 Test12= 8.66D-15 1.23D-09 XBig12= 7.85D-01 8.49D-02. 78 vectors produced by pass 3 Test12= 8.66D-15 1.23D-09 XBig12= 5.66D-04 2.49D-03. 66 vectors produced by pass 4 Test12= 8.66D-15 1.23D-09 XBig12= 1.03D-07 3.09D-05. 10 vectors produced by pass 5 Test12= 8.66D-15 1.23D-09 XBig12= 1.24D-11 3.46D-07. 2 vectors produced by pass 6 Test12= 8.66D-15 1.23D-09 XBig12= 2.13D-15 3.64D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 390 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.523 -3.442 145.889 -11.264 7.367 83.005 389.008 -54.450 363.932 -41.072 41.265 138.873 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1386S 2017-10-17T20:45:01.000+02:00 -18.80249 -18.75824 -18.72891 -14.07658 -13.96767 -10.03081 -9.97799 -9.97456 -9.97172 -9.95420 -9.93075 -9.92921 -9.92755 -9.92278 -9.91914 -9.91776 -1.00921 -0.93015 -0.92682 -0.91503 -0.80949 -0.79192 -0.73623 -0.70675 -0.69362 -0.65091 -0.60086 -0.58587 -0.57417 -0.53944 -0.51420 -0.50097 -0.48373 -0.45700 -0.43540 -0.41883 -0.41350 -0.41088 -0.40182 -0.40099 -0.39156 -0.38839 -0.37334 -0.35424 -0.34522 -0.33335 -0.33023 -0.32447 -0.32163 -0.31590 -0.26705 -0.25348 -0.24090 -0.22859 -0.20210 -0.19349 -0.17208 -0.08770 -0.06018 -0.03812 -0.03436 0.01801 0.02783 0.04574 0.08397 0.08849 0.09408 0.11338 0.11494 0.12142 0.13349 0.13704 0.15062 0.16363 0.16784 0.17384 0.18968 0.20342 0.20465 0.20916 0.21638 0.23041 0.24327 0.25304 0.26178 0.27361 0.27492 0.27995 0.29091 0.30611 0.31966 0.32275 0.33122 0.33369 0.34226 0.34564 0.35441 0.35673 0.36657 0.37284 0.37817 0.39462 0.40251 0.41444 0.42288 0.42558 0.43582 0.45593 0.46872 0.48270 0.49155 0.50041 0.51022 0.51761 0.53810 0.54070 0.55034 0.57673 0.58749 0.59631 0.60534 0.61632 0.61898 0.63797 0.64606 0.67310 0.68343 0.70467 0.73142 0.75831 0.78942 0.78969 0.79893 0.80937 0.85837 0.86143 0.87603 0.88075 0.90488 0.92525 0.93567 0.94988 0.96677 0.98558 0.99231 1.02877 1.03811 1.05648 1.07591 1.11464 1.11678 1.12187 1.13888 1.18897 1.20307 1.24120 1.29424 1.29620 1.42551 1.45236 1.46768 1.64865 1.72714 1.74179 22.26217 22.43760 22.47273 22.54154 22.56027 22.61037 22.63996 22.66071 22.68743 22.72461 22.76647 31.46967 31.49841 41.47596 41.54741 41.58714 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O N N C C C C C C C C C C C H H H H H H H H H H -0.250842 -0.413969 -0.223988 -0.401646 -0.592685 0.331958 -0.265812 0.191464 0.282857 0.038904 -0.417597 -0.355602 -0.375527 0.165718 -0.255722 -0.206425 0.221763 0.262207 0.317544 0.282362 0.227210 0.235792 0.232489 0.269201 0.320917 0.379431 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O N N C C C C C C C C C C C -0.250842 -0.034538 -0.223988 -0.084102 -0.002567 0.331958 -0.044049 0.191464 0.282857 0.038904 -0.155390 -0.073240 -0.148317 0.165718 -0.019930 0.026064 0.00000 -2.28661825e+00 1.97620357e+00 5.60684298e-01 2.08522513e+02 -3.44188086e+00 1.45888863e+02 -1.12635617e+01 7.36654506e+00 8.30046119e+01 -8.7163 -0.0005 -0.0003 -0.0001 3.3649 7.7375 30.1784 53.9000 90.6772 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.8503 53.8582 90.6747 103.7681 123.5468 152.0043 165.4152 229.3964 241.7559 286.3493 317.9690 364.8130 409.6267 430.0860 466.5940 476.1943 505.6592 534.2433 549.1374 551.3276 575.6062 587.4858 595.3827 608.2749 664.6529 700.6220 707.2186 769.6061 773.8009 803.9573 843.9033 872.4034 875.4060 895.6513 950.2192 968.2015 1002.5266 1028.3703 1045.2228 1097.7544 1137.7393 1154.9942 1164.1614 1171.1462 1205.7916 1246.1751 1269.0032 1273.4489 1289.9175 1296.6345 1348.7250 1398.3640 1403.9479 1424.2188 1471.2330 1507.1136 1537.6050 1586.1546 1610.2152 1619.9046 1635.4800 1680.3247 2924.8432 3120.5258 3141.9802 3148.5658 3154.9264 3170.8145 3470.3756 3529.0557 3558.1549 3613.1606 4.7417 6.7725 4.7852 5.6715 2.5180 1.9261 4.0848 4.4568 4.6084 6.3455 7.2400 4.9482 3.1830 3.6750 4.3019 7.7579 5.4965 3.5763 3.3025 3.1963 2.7450 1.6533 1.2032 2.4053 3.5046 5.5902 3.7543 1.5215 6.0640 3.6090 3.4643 4.9265 1.5694 1.4511 6.1742 1.3662 1.3324 2.0975 2.8916 2.3684 2.1073 1.7042 1.7045 1.1333 2.4656 1.7823 1.5573 1.6292 1.6235 1.8854 2.1806 2.1328 6.2493 2.1500 2.7834 3.3744 7.8934 4.2226 1.2798 6.9316 5.6728 4.2020 1.0818 1.0883 1.0886 1.0935 1.0936 1.1002 1.0459 1.0641 1.0780 1.0983 0.0025 0.0116 0.0232 0.0360 0.0226 0.0262 0.0659 0.1382 0.1587 0.3066 0.4313 0.3880 0.3147 0.4005 0.5518 1.0365 0.8280 0.6014 0.5867 0.5724 0.5359 0.3362 0.2513 0.5243 0.9122 1.6168 1.1063 0.5309 2.1393 1.3744 1.4536 2.2091 0.7086 0.6859 3.2846 0.7546 0.7890 1.3069 1.8612 1.6816 1.6072 1.3395 1.3610 0.9158 2.1121 1.6308 1.4775 1.5567 1.5915 1.8676 2.3371 2.4571 7.2574 2.5695 3.5497 4.5158 10.9952 6.2592 1.9550 10.7167 8.9400 6.9903 5.4523 6.2436 6.3317 6.3871 6.4136 6.5173 7.4213 7.8081 8.0413 8.4481 3.4839 0.7603 4.4940 5.9206 8.3243 28.5309 2.9512 4.1647 1.2416 10.3462 5.7739 5.5652 6.8007 5.7550 6.5492 1.6534 4.1473 4.6944 23.6499 25.3016 57.9869 394.7478 71.2990 22.6285 116.1401 11.7981 20.9376 103.5454 6.8726 1.0552 2.3322 3.2227 0.1541 7.8033 1.5706 2.0859 0.3990 7.9799 260.9672 9.4239 3.4639 45.2972 5.4057 0.9307 12.9218 0.3485 4.8028 3.5661 7.1292 4.4304 24.6988 9.5533 27.2015 5.1688 69.9845 118.2273 125.3268 2.9238 157.2002 60.9819 57.1315 213.8020 46.4929 7.1914 10.8847 8.5302 6.7312 25.1159 24.2822 30.5129 56.6786 13.5115 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.02 0.00 -0.21 0.01 0.25 0.04 -0.03 -0.02 0.16 0.02 -0.03 0.13 0.00 -0.21 -0.05 0.00 -0.02 -0.03 0.00 -0.04 -0.08 -0.01 0.00 -0.05 0.01 -0.02 0.07 -0.01 -0.01 -0.10 0.02 -0.03 0.08 -0.02 0.01 -0.12 0.02 -0.01 0.12 0.02 0.07 0.05 -0.01 0.01 -0.07 0.00 0.00 0.05 0.01 0.01 -0.22 0.03 -0.04 0.14 0.04 -0.04 0.21 -0.03 0.02 -0.21 0.03 -0.02 0.22 -0.03 0.02 -0.12 0.01 0.00 0.10 0.19 0.09 -0.08 -0.43 -0.36 -0.05 0.01 0.32 0.13 -0.02 -0.05 0.24 0.33 0.14 0.01 0.01 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