Gaussian 09 GINC-KIMIK2022 CBGUSER 000278358 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 172.09389999999996 0 1 AuxInfo=1/0/N:13,8,9,12,6,7,11,10,5,4,3,2,1/E:(2,3)/CRV:7.3,8.3,10.1,11.1/rA:27OOO1O1CCCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s5;s5;s1s3s7;s2s4s7;s2;s12;s6;s6;s7;s8;s8;s8;s9;s9;s9;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19808.inp" -scrdir="/scratch/" chk=000278358.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 000278358 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 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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 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 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 13 13 13 5 10 11 12 10 11 6 8 9 7 14 15 10 11 16 17 18 19 20 21 22 13 23 24 25 26 27 1.4921 1.3714 1.3669 1.4682 1.1986 1.2077 1.5531 1.5167 1.5171 1.533 1.1058 1.1049 1.5373 1.5147 1.1216 1.0953 1.098 1.1005 1.1051 1.0943 1.0993 1.5123 1.1057 1.104 1.0964 1.1007 1.0995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A44 A45 A46 A47 A48 A49 A50 5 11 1 1 1 6 6 8 5 5 5 7 7 14 6 6 6 10 10 11 5 5 5 17 17 18 5 5 5 20 20 21 1 1 3 2 2 4 2 2 2 13 13 23 12 12 12 25 25 26 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 10 12 6 8 9 8 9 9 7 14 15 14 15 15 10 11 16 11 16 16 17 18 19 18 19 19 20 21 22 21 22 22 3 7 7 4 7 7 13 23 24 23 24 24 25 26 27 26 27 27 112.0158 118.1907 104.4679 104.4966 105.6157 113.8662 112.9674 114.1519 105.526 111.0061 111.418 112.5353 110.7156 105.7572 104.6108 111.5451 111.7569 110.6607 108.7181 109.4389 111.8916 111.8369 110.8728 108.3296 107.5997 106.0405 111.546 112.3293 111.0508 107.599 106.244 107.7834 120.8945 109.9183 129.1612 123.3755 108.1089 128.4912 109.6019 100.4575 108.4306 113.4341 112.9776 111.1093 111.6092 111.5055 111.551 107.458 107.6611 106.8063 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D65 D66 D67 10 10 10 5 5 12 12 11 11 11 1 1 1 8 8 8 9 9 9 1 1 1 6 6 6 9 9 9 1 1 1 6 6 6 8 8 8 5 5 5 14 14 14 15 15 15 6 6 11 11 16 16 6 6 10 10 16 16 2 2 2 23 23 23 24 24 24 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 5 5 5 10 10 11 11 12 12 12 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 6 8 9 3 7 4 7 13 23 24 7 14 15 7 14 15 7 14 15 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 10 11 16 10 11 16 10 11 16 1 3 1 3 1 3 2 4 2 4 2 4 25 26 27 25 26 27 25 26 27 14.1461 134.0341 -105.2305 177.9293 -3.7614 5.5446 -176.1149 75.9882 -164.3408 -47.7548 -18.5367 -140.7289 101.6842 -131.918 105.8898 -11.6972 95.7489 -26.4433 -144.0302 -178.5505 -56.8055 61.3188 -65.1863 56.5588 174.683 66.574 -171.6809 -53.5567 70.5486 -168.5481 -47.7597 -43.0421 77.8611 -161.3504 -175.2352 -54.3319 66.4566 16.4353 -103.2303 133.8941 137.6385 17.9729 -104.9027 -104.2458 136.0885 13.213 -8.3934 169.7353 111.8643 -70.0069 -127.9166 50.2122 -132.3826 45.8469 111.595 -70.1756 -8.1923 170.0371 169.2065 -70.6009 48.723 57.8388 178.0314 -62.6447 -69.7607 50.4319 169.7558 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 162 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5301 LenP2D= 18138. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.75D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00198 0.00312 0.00460 0.00547 0.00580 0.00694 0.00742 0.02114 0.02499 0.03829 0.03984 0.04141 0.04712 0.04868 0.05094 0.05180 0.05545 0.05595 0.05688 0.05715 0.05793 0.05813 0.05865 0.06358 0.07175 0.07286 0.09017 0.09118 0.11655 0.13733 0.14120 0.14633 0.15231 0.15929 0.15994 0.16000 0.16007 0.16013 0.16021 0.16041 0.16103 0.19301 0.21115 0.21605 0.24368 0.25039 0.26087 0.26772 0.27124 0.28172 0.28957 0.30654 0.31046 0.31163 0.31547 0.31860 0.32608 0.33047 0.33115 0.33146 0.33281 0.33508 0.33620 0.33679 0.33779 0.33841 0.34087 0.34230 0.34259 0.35109 0.37939 0.48076 0.51851 0.88845 1.04012 RFO step: Lambda=-7.59938646D-08. 1 2 3 0.00152920 0.00000173 0.00000000 0.00000145 0.00000022 0.00000022 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 A44 A45 A46 A47 A48 A49 A50 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 D65 D66 D67 2.87701 2.63638 2.61616 2.83678 2.34386 2.37068 2.95699 2.89757 2.90432 2.91807 2.08209 2.08550 2.94749 2.88955 2.08228 2.08883 2.08620 2.08489 2.08418 2.08939 2.08525 2.89170 2.08092 2.08677 2.08958 2.08411 2.08435 1.95381 2.03908 1.81534 1.85097 1.86466 1.97516 1.97601 1.96657 1.85538 1.92742 1.91795 1.95311 1.91442 1.89542 1.82758 1.99342 1.98485 1.91097 1.86708 1.87506 1.91746 1.93516 1.93225 1.89465 1.89105 1.89222 1.93710 1.91635 1.92177 1.88756 1.90762 1.89256 2.14840 1.91152 2.22317 2.17107 1.92088 2.19122 1.92482 1.80211 1.89233 1.96015 1.95101 1.92680 1.91254 1.93721 1.93400 1.88784 1.89314 1.89797 0.24886 2.33606 -1.84555 3.08657 -0.06860 0.10460 -3.03214 1.45985 -2.72569 -0.68155 -0.32635 -2.44843 1.74411 -2.32706 1.83405 -0.25660 1.69102 -0.43106 -2.52171 -3.08658 -0.99229 1.10865 -1.10734 0.98694 3.08788 1.16254 -3.02636 -0.92542 1.17772 -3.01949 -0.93690 -0.81012 1.27586 -2.92474 -3.07957 -0.99359 1.08899 0.28985 -1.80031 2.32197 2.39545 0.30528 -1.85562 -1.78292 2.41010 0.24919 -0.14411 2.98317 2.00043 -1.15548 -2.25600 0.87128 -2.64462 0.50189 1.59587 -1.54080 -0.42581 2.72070 3.04267 -1.15658 0.95416 1.04302 3.12695 -1.04549 -1.13390 0.95003 3.06078 -0.00001 0.00002 0.00002 -0.00001 -0.00004 -0.00005 0.00000 0.00002 0.00004 0.00001 -0.00001 -0.00001 -0.00007 -0.00003 0.00002 0.00000 -0.00002 -0.00002 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00002 0.00005 -0.00002 0.00002 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00004 0.00001 0.00003 0.00006 -0.00003 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00012 0.00008 -0.00004 0.00001 0.00001 0.00002 0.00004 0.00007 -0.00006 -0.00001 0.00000 -0.00005 0.00007 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00004 0.00001 0.00001 -0.00001 -0.00003 0.00000 -0.00003 -0.00001 0.00005 -0.00001 0.00002 -0.00007 0.00008 -0.00006 0.00004 0.00001 -0.00009 0.00005 -0.00007 0.00006 0.00002 0.00003 0.00014 -0.00007 0.00001 -0.00014 -0.00005 0.00001 -0.00002 0.00002 0.00002 0.00003 0.00005 -0.00001 -0.00008 0.00009 0.00000 -0.00004 -0.00007 0.00002 0.00005 -0.00002 -0.00005 0.00006 0.00017 -0.00003 0.00001 -0.00007 0.00002 -0.00010 -0.00007 0.00004 -0.00007 0.00005 -0.00003 0.00008 -0.00031 -0.00038 -0.00044 0.00014 0.00024 0.00005 0.00018 -0.00108 -0.00110 -0.00122 0.00025 0.00016 0.00013 0.00027 0.00018 0.00015 0.00034 0.00025 0.00023 -0.00005 -0.00006 -0.00003 -0.00004 -0.00004 -0.00001 -0.00004 -0.00005 -0.00002 0.00075 0.00088 0.00077 0.00064 0.00077 0.00066 0.00072 0.00085 0.00074 -0.00012 -0.00007 -0.00003 -0.00006 -0.00001 0.00003 0.00000 0.00005 0.00009 -0.00006 0.00004 -0.00005 0.00006 -0.00024 -0.00013 -0.00089 -0.00076 -0.00090 -0.00076 -0.00080 -0.00066 -0.00072 -0.00068 -0.00060 -0.00074 -0.00070 -0.00062 -0.00057 -0.00053 -0.00045 -0.00005 0.00007 0.00002 -0.00009 -0.00006 -0.00009 0.00001 0.00006 0.00007 0.00000 -0.00001 -0.00002 -0.00020 -0.00003 0.00002 0.00000 -0.00004 -0.00003 -0.00004 -0.00004 0.00000 -0.00001 0.00002 0.00002 0.00000 -0.00007 -0.00003 0.00007 0.00004 -0.00010 0.00016 0.00000 0.00002 0.00004 -0.00011 -0.00011 0.00003 0.00007 -0.00002 0.00007 -0.00004 0.00005 0.00000 -0.00021 0.00006 0.00005 0.00006 0.00005 -0.00008 0.00005 0.00001 -0.00001 -0.00002 -0.00008 0.00011 -0.00007 0.00012 -0.00004 -0.00004 -0.00002 -0.00012 0.00014 -0.00014 0.00000 0.00015 0.00025 -0.00022 -0.00008 -0.00006 0.00002 0.00008 -0.00007 0.00010 -0.00011 0.00010 -0.00012 0.00011 0.00017 0.00021 0.00017 0.00001 0.00026 0.00069 0.00042 -0.00111 -0.00118 -0.00124 -0.00051 -0.00043 -0.00044 -0.00064 -0.00057 -0.00058 -0.00055 -0.00047 -0.00049 0.00044 0.00043 0.00039 0.00042 0.00041 0.00037 0.00040 0.00039 0.00035 -0.00003 0.00014 0.00012 0.00007 0.00024 0.00022 0.00010 0.00027 0.00026 0.00067 0.00057 0.00066 0.00063 0.00052 0.00061 0.00061 0.00050 0.00059 -0.00059 -0.00033 -0.00052 -0.00027 -0.00039 -0.00014 0.00048 0.00021 0.00038 0.00011 0.00026 -0.00001 -0.00140 -0.00126 -0.00113 -0.00125 -0.00111 -0.00097 -0.00131 -0.00118 -0.00104 -0.00007 0.00019 0.00010 -0.00013 -0.00005 -0.00008 0.00003 0.00010 0.00013 -0.00006 -0.00002 -0.00002 -0.00024 0.00004 0.00003 -0.00001 -0.00006 -0.00003 -0.00006 -0.00005 0.00000 0.00004 0.00003 0.00003 -0.00001 -0.00009 -0.00002 0.00004 0.00003 -0.00006 0.00015 0.00002 -0.00005 0.00013 -0.00017 -0.00007 0.00003 -0.00002 0.00003 0.00000 0.00002 0.00007 0.00004 -0.00007 -0.00001 0.00006 -0.00008 0.00000 -0.00006 0.00003 0.00003 0.00000 0.00001 -0.00003 0.00010 -0.00015 0.00021 -0.00005 -0.00008 -0.00009 -0.00010 0.00019 -0.00016 -0.00005 0.00021 0.00043 -0.00026 -0.00007 -0.00013 0.00004 -0.00002 -0.00015 0.00014 -0.00018 0.00015 -0.00015 0.00019 -0.00014 -0.00016 -0.00027 0.00015 0.00049 0.00073 0.00061 -0.00219 -0.00228 -0.00246 -0.00026 -0.00027 -0.00031 -0.00038 -0.00039 -0.00043 -0.00021 -0.00022 -0.00026 0.00038 0.00038 0.00036 0.00038 0.00037 0.00036 0.00035 0.00035 0.00033 0.00071 0.00102 0.00089 0.00071 0.00101 0.00088 0.00082 0.00112 0.00100 0.00055 0.00049 0.00063 0.00057 0.00051 0.00064 0.00061 0.00055 0.00069 -0.00065 -0.00029 -0.00057 -0.00021 -0.00063 -0.00027 -0.00041 -0.00054 -0.00052 -0.00065 -0.00054 -0.00067 -0.00212 -0.00194 -0.00173 -0.00199 -0.00181 -0.00160 -0.00189 -0.00171 -0.00149 2.87694 2.63657 2.61626 2.83665 2.34381 2.37060 2.95702 2.89767 2.90446 2.91801 2.08207 2.08547 2.94724 2.88960 2.08231 2.08882 2.08614 2.08486 2.08412 2.08934 2.08525 2.89173 2.08095 2.08680 2.08957 2.08401 2.08432 1.95385 2.03912 1.81528 1.85112 1.86468 1.97510 1.97613 1.96640 1.85531 1.92745 1.91793 1.95314 1.91442 1.89544 1.82765 1.99346 1.98478 1.91096 1.86714 1.87498 1.91746 1.93510 1.93227 1.89468 1.89105 1.89223 1.93707 1.91645 1.92162 1.88777 1.90758 1.89248 2.14832 1.91142 2.22337 2.17091 1.92083 2.19143 1.92525 1.80185 1.89227 1.96002 1.95105 1.92678 1.91239 1.93736 1.93382 1.88798 1.89299 1.89816 0.24872 2.33589 -1.84582 3.08672 -0.06810 0.10534 -3.03153 1.45767 -2.72797 -0.68401 -0.32661 -2.44870 1.74380 -2.32744 1.83366 -0.25703 1.69081 -0.43128 -2.52197 -3.08619 -0.99192 1.10901 -1.10697 0.98731 3.08824 1.16289 -3.02601 -0.92508 1.17843 -3.01847 -0.93601 -0.80941 1.27687 -2.92386 -3.07875 -0.99247 1.08999 0.29040 -1.79982 2.32259 2.39602 0.30579 -1.85498 -1.78231 2.41065 0.24988 -0.14476 2.98288 1.99986 -1.15569 -2.25663 0.87100 -2.64503 0.50135 1.59536 -1.54145 -0.42635 2.72003 3.04055 -1.15852 0.95244 1.04103 3.12514 -1.04708 -1.13579 0.94832 3.05929 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000016 0.008514 0.001529 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.702333e-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 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 13 13 13 5 10 11 12 10 11 6 8 9 7 14 15 10 11 16 17 18 19 20 21 22 13 23 24 25 26 27 1.5224 1.3951 1.3844 1.5012 1.2403 1.2545 1.5648 1.5333 1.5369 1.5442 1.1018 1.1036 1.5597 1.5291 1.1019 1.1054 1.104 1.1033 1.1029 1.1057 1.1035 1.5302 1.1012 1.1043 1.1058 1.1029 1.103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A44 A45 A46 A47 A48 A49 A50 5 11 1 1 1 6 6 8 5 5 5 7 7 14 6 6 6 10 10 11 5 5 5 17 17 18 5 5 5 20 20 21 1 1 3 2 2 4 2 2 2 13 13 23 12 12 12 25 25 26 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 10 12 6 8 9 8 9 9 7 14 15 14 15 15 10 11 16 11 16 16 17 18 19 18 19 19 20 21 22 21 22 22 3 7 7 4 7 7 13 23 24 23 24 24 25 26 27 26 27 27 111.945 116.8309 104.0113 106.0527 106.837 113.1682 113.217 112.6761 106.3055 110.4329 109.8904 111.9051 109.6882 108.5996 104.7127 114.2148 113.7237 109.4905 106.9759 107.4331 109.8622 110.8765 110.7096 108.5556 108.3492 108.4162 110.9878 109.7989 110.1092 108.1494 109.2989 108.4358 123.0944 109.5219 127.3785 124.3932 110.0586 125.5476 110.2842 103.2531 108.4227 112.3083 111.7849 110.3977 109.5802 110.9941 110.8102 108.1651 108.469 108.7458 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D65 D66 10 10 10 5 5 12 12 11 11 11 1 1 1 8 8 8 9 9 9 1 1 1 6 6 6 9 9 9 1 1 1 6 6 6 8 8 8 5 5 5 14 14 14 15 15 15 6 6 11 11 16 16 6 6 10 10 16 16 2 2 2 23 23 23 24 24 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 5 5 5 10 10 11 11 12 12 12 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 6 8 9 3 7 4 7 13 23 24 7 14 15 7 14 15 7 14 15 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 10 11 16 10 11 16 10 11 16 1 3 1 3 1 3 2 4 2 4 2 4 25 26 27 25 26 27 25 26 14.2588 133.8462 -105.7422 176.8477 -3.9304 5.9933 -173.7288 83.6435 -156.1705 -39.0499 -18.6984 -140.2848 99.9299 -133.3305 105.0831 -14.7022 96.8883 -24.6981 -144.4834 -176.8478 -56.8542 63.521 -63.4462 56.5474 176.9226 66.6087 -173.3977 -53.0225 67.4782 -173.0039 -53.6807 -46.4165 73.1014 -167.5754 -176.4465 -56.9287 62.3946 16.6074 -103.1502 133.0388 137.2492 17.4915 -106.3194 -102.1538 138.0885 14.2775 -8.2567 170.9229 114.6162 -66.2042 -129.2591 49.9205 -151.5255 28.7563 91.4369 -88.2813 -24.3973 155.8845 174.3319 -66.2674 54.6695 59.7605 179.1611 -59.9019 -64.9679 54.4328 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.09389999999996 AuxInfo=1/0/N:13,8,9,12,6,7,11,10,5,4,3,2,1/E:(2,3)/CRV:7.3,8.3,10.1,11.1/rA:27OOO1O1CCCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s5;s5;s1s3s7;s2s4s7;s2;s12;s6;s6;s7;s8;s8;s8;s9;s9;s9;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.487706 0.000000 2.237244 3.689663 0.000000 3.705477 2.267937 3.818816 0.000000 1.492090 4.609663 3.506813 3.543610 0.000000 2.407566 3.532896 3.600594 3.009001 1.553098 0.000000 2.383360 2.334511 2.475250 2.455614 2.456988 1.532991 0.000000 2.379045 5.943441 4.480227 5.042602 1.516741 2.572705 3.672127 0.000000 2.397182 5.014048 4.268238 3.287162 1.517068 2.559762 3.328094 2.546554 0.000000 1.371404 3.360476 1.198562 3.151117 2.375124 2.429442 1.537270 3.472830 3.249190 0.000000 3.387962 1.366942 3.157949 1.207730 3.385857 2.519880 1.514691 4.810417 3.655312 2.510105 0.000000 5.709281 1.468204 4.806142 2.742077 5.817502 4.817531 3.724549 7.228511 5.942063 4.617223 2.433177 0.000000 5.888938 2.435667 4.659973 3.174725 6.293545 5.597094 4.346913 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3.093515 3.503813 1.105120 3.173361 2.963859 5.066718 5.346304 2.584426 3.762099 4.205811 3.857828 4.341242 3.812739 0.000000 3.375016 5.642954 5.305432 3.860922 2.181848 2.984377 4.055762 2.797536 1.094303 4.228609 4.316389 6.508978 6.997938 2.729455 3.706275 5.050670 2.704928 3.842373 3.055403 1.774847 0.000000 2.547152 5.774606 4.428021 3.999240 2.169768 3.495328 4.078380 2.871783 1.099259 3.600914 4.420450 6.658183 6.791461 3.704191 4.325663 5.133867 3.350832 3.821641 2.660055 1.763320 1.772190 0.000000 6.463705 1.991842 5.421571 3.747735 6.567602 5.414591 4.309143 7.899063 6.847704 5.292880 3.242542 1.105674 2.199898 5.273745 5.894647 4.102443 8.294834 7.985679 8.694204 6.038171 7.385749 7.612390 0.000000 5.980375 2.097441 5.449537 2.544523 5.849340 4.854309 4.053571 7.274709 5.763493 5.069912 2.630224 1.103972 2.193010 4.445979 5.562552 4.301400 7.570589 7.605430 8.008739 4.829804 6.175971 6.535597 1.822220 0.000000 6.962698 3.394629 5.706822 4.079089 7.342899 6.632979 5.422366 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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 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 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13241 0.85921 0.95562 0.89170 1.08493 1.16259 1.17604 0.22802 0.35516 0.36505 1.13236 0.85928 0.95183 0.88053 0.99122 1.23499 1.21218 0.13433 0.45470 0.39433 1.13246 0.85919 0.97776 0.82033 1.23342 1.14287 1.03398 0.38283 0.27945 0.30344 1.13243 0.85922 0.97272 0.83010 1.30004 1.03800 1.07931 0.43481 0.35814 0.20079 1.17453 0.81391 0.75731 0.43393 0.89591 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-9.2284 -2.5810 1.0194 -5.8928 9.8957 -100.4754 48.5221 -10.9976 -23.7754 26.8083 -16.4676 -24.4623 22.9055 4.4169 -2368.6823 -541.8430 -563.9894 44.0857 -68.4974 18.7141 -27.4679 -97.1061 -46.1315 -511.1284 -532.9672 -186.0649 -3.3378 -30.2743 2.7603 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 0 172.09389999999996 AuxInfo=1/0/N:13,8,9,12,6,7,11,10,5,4,3,2,1/E:(2,3)/CRV:7.3,8.3,10.1,11.1/rA:27OOO1O1CCCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s5;s5;s1s3s7;s2s4s7;s2;s12;s6;s6;s7;s8;s8;s8;s9;s9;s9;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.420347 0.000000 2.318265 3.379798 0.000000 3.849179 2.335054 3.994127 0.000000 1.522449 4.694133 3.602867 3.604361 0.000000 2.433092 3.721481 3.664117 2.977789 1.564774 0.000000 2.415250 2.388893 2.513971 2.478379 2.487927 1.544176 0.000000 2.441306 6.061621 4.620568 5.097414 1.533328 2.586028 3.717412 0.000000 2.456704 5.120631 4.394034 3.389498 1.536902 2.589726 3.387536 2.555422 0.000000 1.395110 3.212664 1.240316 3.291770 2.419032 2.457778 1.559742 3.546510 3.326612 0.000000 3.437693 1.384414 3.141894 1.254509 3.459599 2.580601 1.529086 4.894406 3.768569 2.522380 0.000000 5.629401 1.501159 4.503182 2.789994 5.888337 5.003501 3.791053 7.338788 6.016354 4.484782 2.458888 0.000000 5.739027 2.487520 4.379305 3.363484 6.273443 5.730279 4.448375 7.762005 6.242257 4.647032 3.201680 1.530219 0.000000 3.311731 3.851638 4.513185 2.647818 2.205956 1.101795 2.206329 3.213537 2.634519 3.333857 2.634233 4.925701 5.773985 0.000000 3.019668 4.340815 4.181311 3.968633 2.200338 1.103597 2.179603 2.589114 3.455539 3.059654 3.413027 5.713328 6.556054 1.790958 0.000000 3.178846 2.398738 2.772139 3.287313 3.351206 2.228851 1.101893 4.329494 4.428789 2.156516 2.135845 3.896320 4.713795 2.897442 2.373177 0.000000 3.418651 6.548403 5.562723 5.402030 2.173619 2.861177 4.260852 1.105362 2.859748 4.413521 5.328981 7.784187 8.344055 3.168634 2.724342 4.847493 0.000000 2.658207 6.141478 4.504115 5.584871 2.185469 2.821547 3.756162 1.103969 3.511079 3.546474 5.140181 7.528791 8.006045 3.653463 2.464191 4.105273 1.793661 0.000000 2.712147 6.797905 4.966336 5.728402 2.182839 3.542109 4.518649 1.103279 2.765079 4.031050 5.616856 8.015868 8.264150 4.137399 3.667951 5.199326 1.790776 1.790401 0.000000 2.768557 4.422093 4.188054 2.480285 2.189219 2.753700 3.155069 3.512255 1.102899 3.224563 3.089796 5.130566 5.297877 2.621498 3.798606 4.251844 3.836011 4.353102 3.801953 0.000000 3.427619 5.761796 5.408475 3.860100 2.176168 2.944934 4.052441 2.782139 1.105657 4.275570 4.378262 6.610796 6.982653 2.660502 3.659444 5.034234 2.640793 3.821346 3.049004 1.788451 0.000000 2.639159 5.884277 4.632644 4.220076 2.178499 3.531140 4.183275 2.829109 1.103468 3.735996 4.592800 6.733085 6.743317 3.717538 4.324072 5.214813 3.277113 3.800890 2.590236 1.799573 1.792145 0.000000 6.431734 2.055234 5.112664 3.774627 6.712401 5.688429 4.430942 8.099646 6.981256 5.193314 3.279424 1.101173 2.198499 5.639091 6.252728 4.275269 8.532017 8.180544 8.836980 6.146696 7.552935 7.732229 0.000000 5.929346 2.126178 5.193516 2.476144 5.933289 5.018007 4.075999 7.399702 5.861874 4.953240 2.595989 1.104271 2.194360 4.699898 5.781554 4.331842 7.711548 7.711301 8.095529 4.916966 6.303479 6.643885 1.810974 0.000000 6.805935 3.442353 5.453833 4.185142 7.299053 6.745372 5.511054 8.804769 7.154748 5.745969 4.188619 2.167573 1.105757 6.695782 7.580992 5.757873 9.351859 9.085116 9.293944 6.154917 7.843426 7.637877 2.535933 2.563535 0.000000 5.190969 2.803134 4.133693 2.902093 5.707107 5.392019 4.260336 7.217319 5.477201 4.294186 3.025020 2.183375 1.102862 5.413728 6.330405 4.770212 7.806763 7.580850 7.620748 4.493218 6.239133 5.884946 3.112390 2.517218 1.788680 0.000000 5.673766 2.707839 3.940207 4.022714 6.439000 5.956807 4.533398 7.857290 6.592803 4.484133 3.574162 2.181153 1.102989 6.192737 6.700816 4.657238 8.547749 7.980307 8.324448 5.749753 7.437127 7.017542 2.554088 3.108024 1.792212 1.792971 0.000000 1.5545039 0.4684991 0.4268651 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= 156 156 156 156 156 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5297 LenP2D= 18064. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.74D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 155 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -651.093148582883 -651.207421083821 -0.114272500937 -651.294699035194 -0.087277951373 -650.737386011168 0.557313024026 -651.407533016376 -0.670147005208 -651.441292764656 -0.033759748279 -651.454031322016 -0.012738557360 -651.454319801935 -0.000288479920 -651.454328879552 -0.000009077617 -651.454338085875 -0.000009206323 -651.454347941968 -0.000009856093 -651.454348183411 -0.000000241444 -651.454348171631 0.000000011781 -651.454348245367 -0.000000073737 -651.454348254993 -0.000000009625 -651.454348255366 -0.000000000373 -651.454348255364 0.000000000003 -651.454348255352 0.000000000011 -651.454348255 18 6.491938495728e+02 -3.244779615692e+03 1.083701527396e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 939524096 MDV= 860533064 LenX= 860533064 LenY= 860507659 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.27940949e-01 1.64326224e+00 5.51397464e-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 27 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012807743 -0.004161063 0.002027759 0.003161246 0.006297255 -0.018063186 0.039565401 -0.047356423 -0.037299430 -0.012825832 -0.020218677 0.065241078 -0.004463648 0.002094911 0.000205990 -0.005146390 0.012751696 0.003518234 0.001313761 0.012408016 -0.009683526 -0.010570846 -0.000655239 -0.001615918 0.004023060 -0.007200736 0.012970126 -0.020007701 0.034088794 0.021264530 0.007839479 0.017328844 -0.056900071 0.006771850 0.008931632 -0.002260624 0.001164901 -0.011814800 0.002557271 -0.000517191 -0.002944711 -0.000262586 -0.000979492 -0.003226845 -0.001951495 -0.001405539 -0.008416540 0.011293279 -0.000961843 0.005509015 0.003630849 0.003054585 0.002241519 -0.003812947 -0.000733792 -0.002466750 0.002557985 0.000181477 0.002017047 -0.001908507 -0.003655158 0.006307387 0.002506532 -0.004288522 -0.001788576 -0.002297795 0.003611443 -0.002490567 0.006350999 0.002691103 -0.000494079 0.001409740 0.005365123 0.001137640 0.002501779 -0.001388228 0.000663230 0.002065346 0.001008494 0.001458018 -0.004045411 0.065241078 0.014842992 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -651.467504579311 -651.467620796699 -0.000116217388 -651.467619678474 0.000001118225 -651.467553370065 0.000066308409 -651.467552484836 0.000000885229 -651.467553722790 -0.000001237954 -651.467553744780 -0.000000021991 -651.467553758814 -0.000000014034 -651.467553758922 -0.000000000107 -651.467553758984 -0.000000000062 -651.467553758989 -0.000000000005 -651.467553758988 0.000000000001 -651.467553759 12 6.484445202802e+02 -3.222564021130e+03 1.073138517385e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 939524096 MDV= 860533064 LenX= 860533064 LenY= 860507659 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= 12561 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 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 -18.816553 -18.805424 -18.773558 -18.762830 -10.043518 -10.034431 -9.983074 -9.963085 -9.946854 -9.922856 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0.870383 0.881069 0.904763 0.914413 0.930969 0.949472 0.963826 0.974160 1.016015 1.036331 1.066928 1.069306 1.071480 1.093513 1.106935 1.119676 1.126937 1.143960 1.153745 1.197443 1.253014 1.270230 1.290763 1.341039 1.397532 1.620973 1.712538 1.730926 1.759198 22.338362 22.462728 22.484102 22.496559 22.581028 22.609386 22.629082 22.641423 22.662629 41.490922 41.505178 41.548363 41.558777 29.115458 29.115377 29.116924 29.116812 15.956860 15.956595 15.961473 15.959575 15.955045 15.956065 15.955609 15.956775 15.955362 2.469926 2.492132 2.762172 2.779340 1.592110 1.555061 1.538154 1.351214 1.521923 1.647755 1.787794 1.575750 1.665800 1.275463 1.424789 1.407232 1.372029 1.818269 1.529742 1.570728 1.400645 1.404378 1.580598 1.451611 1.371315 1.391034 1.509527 1.370350 1.249287 1.390480 1.519977 2.022786 1.841054 2.326985 2.362996 2.413545 2.400380 2.326275 2.375781 2.208584 2.256169 1.299859 1.414547 1.221883 1.144513 1.460592 1.307459 1.256038 1.234074 1.399103 1.294205 0.881513 1.260518 1.255427 1.215590 1.145610 1.413290 1.354990 1.354121 1.707125 1.369888 1.363150 1.116347 1.980131 1.464032 1.684276 1.582542 1.768533 1.332984 1.632628 1.573921 1.566236 2.196574 1.481474 2.377140 1.494787 2.118172 1.636315 2.182783 2.409022 2.188194 2.416925 2.465727 2.233412 1.885785 2.334929 1.890407 2.340539 2.372468 2.222714 2.105778 2.602172 1.825010 2.120703 2.486542 2.491826 2.636033 2.755220 2.647098 2.624839 2.701640 2.680694 2.747885 2.891552 2.802056 2.801198 2.918808 2.783520 2.982433 3.076776 2.894663 2.723655 2.784022 2.721455 2.687231 2.567826 2.666130 2.851438 2.647927 2.663163 2.916802 2.910900 2.724069 2.926968 2.922610 2.787272 2.980611 2.909342 5.013850 5.190682 5.271542 5.424927 57.406207 57.412054 57.406290 57.403125 57.403856 57.381023 57.392957 57.378951 57.387836 105.850467 105.847596 105.840454 105.840256 6.484445202802D+02 PT1451.500S 2018-03-25T14:08:25.000+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 27 O O O O C C C C C C C C C H H H H H H H H H H H H H H -0.210757 -0.245758 -0.165738 -0.205568 0.381890 -0.552768 -0.364704 -0.739662 -0.750124 0.143931 0.259278 -0.264241 -0.682687 0.250898 0.254099 0.296527 0.217504 0.231486 0.240957 0.280434 0.213759 0.240259 0.222664 0.226997 0.223830 0.256046 0.241449 0.00000 -10.03443 -9.98307 -9.96309 -9.94685 -9.92286 -9.90007 -9.89579 -9.89047 -1.02042 -1.00742 -0.94334 -0.94133 -0.75989 -0.73099 -0.70165 -0.63536 -0.62673 -0.58901 -0.55406 -0.52292 -0.49552 -0.48009 -0.44382 -0.42498 -0.42265 -0.41648 -0.40380 -0.39532 -0.38306 -0.38076 -0.37346 -0.35831 -0.35201 -0.34845 -0.34437 -0.33696 -0.32849 -0.31313 -0.30994 -0.30035 -0.29858 -0.26703 -0.25414 -0.24188 -0.22831 -0.06853 -0.04021 0.03527 0.05238 0.07079 0.08229 0.09059 0.09985 0.10466 0.10964 0.11907 0.12257 0.12562 0.13712 0.15363 0.15581 0.16439 0.16892 0.17323 0.18065 0.18605 0.19228 0.19997 0.20527 0.20563 0.22238 0.23311 0.23738 0.25169 0.26334 0.27427 0.27817 0.28776 0.29185 0.30006 0.30853 0.32157 0.32903 0.34442 0.35283 0.36492 0.37512 0.39493 0.40343 0.40837 0.41383 0.43041 0.43724 0.45576 0.47110 0.49046 0.49457 0.51346 0.54311 0.55823 0.57025 0.60806 0.68866 0.71194 0.72274 0.78264 0.79056 0.80288 0.81204 0.83366 0.84183 0.87038 0.88107 0.90476 0.91441 0.93097 0.94947 0.96383 0.97416 1.01602 1.03633 1.06693 1.06931 1.07148 1.09351 1.10694 1.11968 1.12694 1.14396 1.15374 1.19744 1.25301 1.27023 1.29076 1.34104 1.39753 1.62097 1.71254 1.73093 1.75920 22.33836 22.46273 22.48410 22.49656 22.58103 22.60939 22.62908 22.64142 22.66263 41.49092 41.50518 41.54836 41.55878 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 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 -18.81655 -18.80542 -18.77356 -18.76283 -10.04352 -10.03443 -9.98307 -9.96309 -9.94685 -9.92286 -9.90007 -9.89579 -9.89047 -1.02042 -1.00742 -0.94334 -0.94133 -0.75989 -0.73099 -0.70165 -0.63536 -0.62673 -0.58901 -0.55406 -0.52292 -0.49552 -0.48009 -0.44382 -0.42498 -0.42265 -0.41648 -0.40380 -0.39532 -0.38306 -0.38076 -0.37346 -0.35831 -0.35201 -0.34845 -0.34437 -0.33696 -0.32849 -0.31313 -0.30994 -0.30035 -0.29858 -0.26703 -0.25414 -0.24188 -0.22831 -0.06853 -0.04021 0.03527 0.05238 0.07079 0.08229 0.09059 0.09985 0.10466 0.10964 0.11907 0.12257 0.12562 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-0.20622 0.11326 -0.34676 -0.13473 0.20190 -0.43257 0.17770 0.92628 0.34562 -0.87874 -0.11554 -0.09894 -0.13100 -0.22776 -0.29304 -1.36105 -0.20863 0.48940 1.06637 -0.13755 -0.88588 -0.74522 -0.70389 -0.54584 0.10222 0.50417 -0.36541 -0.14864 0.23943 -0.06862 -0.11096 0.05160 -0.11217 0.07580 -0.17281 0.05717 0.00811 0.00232 -0.11941 0.01145 0.01151 -0.13022 -0.00178 0.00486 0.00059 -0.00719 -0.00298 -0.00888 -0.00034 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 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 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13247 0.85919 0.95809 0.90187 1.06128 1.16833 1.16706 0.23095 0.37218 0.37174 1.13243 0.85924 0.95444 0.89681 0.97727 1.23975 1.19343 0.14334 0.46414 0.38791 1.13255 0.85912 0.98133 0.84468 1.18537 1.16305 1.02396 0.36605 0.32023 0.31860 1.13253 0.85916 0.97531 0.85530 1.30022 1.02462 1.05284 0.45097 0.38358 0.20805 1.17460 0.81390 0.75616 0.46005 0.87797 0.74537 0.84215 -0.01364 0.01403 -0.01748 1.17426 0.81418 0.72181 0.67923 0.84544 0.89225 0.93887 0.08711 0.15234 0.22300 1.17425 0.81403 0.72650 0.64074 0.88275 0.86879 0.90788 0.06159 0.11199 0.15837 1.17423 0.81428 0.72714 0.69599 0.86978 0.92936 0.92016 0.14159 0.22801 0.21548 1.17422 0.81427 0.72546 0.70075 0.94775 0.92133 0.85380 0.24466 0.21220 0.11550 1.17465 0.81392 0.80187 0.26774 0.79076 0.87398 0.76864 0.09772 0.11570 0.12794 1.17464 0.81393 0.80668 0.23751 0.83979 0.72554 0.86989 0.03166 0.17314 0.06658 1.17446 0.81418 0.75221 0.60930 0.74693 0.92728 0.89662 0.09635 0.09943 0.14826 1.17422 0.81441 0.72781 0.67713 0.92853 0.85378 0.93874 0.21341 0.10405 0.22677 0.50953 0.23508 0.51392 0.24122 0.50658 0.19649 0.50809 0.27716 0.50925 0.26094 0.50875 0.25339 0.50615 0.22237 0.50817 0.28380 0.50848 0.25822 0.51570 0.25741 0.51044 0.25560 0.50672 0.27694 0.50838 0.24367 0.50718 0.25039 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 27 O O O O C C C C C C C C C H H H H H H H H H H H H H H -0.223141 -0.248755 -0.194925 -0.242574 0.346901 -0.528494 -0.346895 -0.716017 -0.709946 0.167085 0.260632 -0.265021 -0.658839 0.255396 0.244860 0.296938 0.214745 0.229811 0.237862 0.271478 0.208036 0.233302 0.226881 0.233962 0.216335 0.247952 0.242430 0.00000 -7.88092057e-02 1.42441152e+00 5.50963525e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2003 3.6205 1.4004 3.8871 -60.7515 -77.0836 -84.9763 -2.8311 1.7126 -7.1514 13.5190 -2.8131 -10.7059 -2.8311 1.7126 -7.1514 6.5975 -113.4698 51.0286 -15.1370 -28.0432 29.2473 -21.7004 -31.6466 19.3334 1.7859 -2360.6211 -570.2435 -588.0596 51.1458 -49.3405 22.4710 -23.5012 -74.4063 -44.4064 -522.5780 -543.8614 -193.6549 -2.6727 -26.4509 0.6811 0 -651.4675538 2.812E-9 2.983E-5 10.0510222,-2.0914834,-7.9595389,-2.104826,1.2732481,-5.3169082 C01 [X(C9H14O4)] -0.0788092 1.4244115 0.5509635 @ 0.000002703 0.000018850 0.000017717 0.000045344 0.000060507 0.000031660 -0.000030303 0.000019500 0.000030531 0.000035784 0.000014175 -0.000046813 0.000033054 -0.000019464 -0.000042562 -0.000002755 0.000026526 -0.000012355 -0.000006141 -0.000089248 0.000041449 -0.000042486 -0.000002582 -0.000003224 -0.000002145 -0.000002148 0.000072970 0.000084790 0.000056358 -0.000059628 -0.000094419 -0.000034877 0.000011072 -0.000006747 -0.000037877 0.000000242 -0.000034276 -0.000044028 0.000030215 -0.000005728 -0.000005221 -0.000004334 0.000001025 -0.000007660 0.000010611 -0.000007197 0.000022017 -0.000010551 0.000000491 -0.000003850 0.000001321 0.000003918 -0.000007555 0.000026265 0.000005570 0.000014129 -0.000000805 -0.000019734 -0.000008277 -0.000021008 -0.000000228 -0.000031621 -0.000007767 0.000002040 0.000002602 -0.000006753 0.000003429 0.000005068 -0.000018865 -0.000018970 -0.000000322 -0.000003050 0.000014172 0.000010625 -0.000029442 0.000030170 0.000021251 -0.000013119 0.000008637 0.000023121 0.000006224 172.09389999999996 AuxInfo=1/0/N:13,8,9,12,6,7,11,10,5,4,3,2,1/E:(2,3)/CRV:7.3,8.3,10.1,11.1/rA:27OOO1O1CCCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s5;s5;s1s3s7;s2s4s7;s2;s12;s6;s6;s7;s8;s8;s8;s9;s9;s9;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000278358 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H14O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.09389999999996 0 1 AuxInfo=1/0/N:13,8,9,12,6,7,11,10,5,4,3,2,1/E:(2,3)/CRV:7.3,8.3,10.1,11.1/rA:27OOO1O1CCCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s5;s5;s1s3s7;s2s4s7;s2;s12;s6;s6;s7;s8;s8;s8;s9;s9;s9;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24932.inp" -scrdir="/scratch/" chk=000278358-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 000278358 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 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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 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| 0.000246 0.000058 0.064082 0.019691 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.157014e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 849.5134153182 158 368 158 50 50 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 27 27 27 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 0 172.09389999999996 AuxInfo=1/0/N:13,8,9,12,6,7,11,10,5,4,3,2,1/E:(2,3)/CRV:7.3,8.3,10.1,11.1/rA:27OOO1O1CCCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s5;s5;s1s3s7;s2s4s7;s2;s12;s6;s6;s7;s8;s8;s8;s9;s9;s9;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.420347 0.000000 2.318265 3.379798 0.000000 3.849179 2.335055 3.994127 0.000000 1.522449 4.694133 3.602867 3.604361 0.000000 2.433092 3.721481 3.664116 2.977789 1.564774 0.000000 2.415250 2.388893 2.513971 2.478379 2.487927 1.544176 0.000000 2.441306 6.061621 4.620568 5.097414 1.533328 2.586028 3.717413 0.000000 2.456703 5.120631 4.394033 3.389498 1.536902 2.589726 3.387536 2.555422 0.000000 1.395110 3.212664 1.240316 3.291770 2.419032 2.457777 1.559742 3.546511 3.326612 0.000000 3.437694 1.384414 3.141894 1.254509 3.459599 2.580600 1.529086 4.894406 3.768569 2.522380 0.000000 5.629402 1.501160 4.503183 2.789994 5.888337 5.003501 3.791054 7.338788 6.016354 4.484782 2.458889 0.000000 5.739027 2.487520 4.379305 3.363485 6.273442 5.730279 4.448374 7.762005 6.242257 4.647032 3.201680 1.530219 0.000000 3.311731 3.851638 4.513185 2.647817 2.205956 1.101795 2.206329 3.213538 2.634519 3.333857 2.634232 4.925701 5.773985 0.000000 3.019668 4.340815 4.181311 3.968633 2.200339 1.103597 2.179603 2.589115 3.455540 3.059655 3.413027 5.713328 6.556054 1.790958 0.000000 3.178846 2.398738 2.772138 3.287313 3.351206 2.228850 1.101893 4.329494 4.428789 2.156515 2.135844 3.896320 4.713795 2.897441 2.373177 0.000000 3.418651 6.548403 5.562723 5.402031 2.173620 2.861177 4.260853 1.105362 2.859748 4.413522 5.328982 7.784188 8.344056 3.168635 2.724343 4.847493 0.000000 2.658206 6.141478 4.504114 5.584871 2.185469 2.821547 3.756162 1.103969 3.511078 3.546473 5.140180 7.528791 8.006045 3.653463 2.464191 4.105272 1.793661 0.000000 2.712147 6.797905 4.966336 5.728402 2.182839 3.542109 4.518649 1.103278 2.765080 4.031050 5.616856 8.015868 8.264150 4.137400 3.667951 5.199326 1.790776 1.790401 0.000000 2.768557 4.422093 4.188053 2.480285 2.189219 2.753701 3.155069 3.512255 1.102899 3.224563 3.089796 5.130566 5.297876 2.621498 3.798606 4.251844 3.836012 4.353101 3.801954 0.000000 3.427619 5.761797 5.408474 3.860099 2.176168 2.944934 4.052441 2.782139 1.105657 4.275570 4.378262 6.610796 6.982653 2.660502 3.659445 5.034234 2.640793 3.821346 3.049005 1.788451 0.000000 2.639159 5.884277 4.632643 4.220076 2.178499 3.531140 4.183275 2.829109 1.103468 3.735996 4.592800 6.733085 6.743317 3.717538 4.324073 5.214813 3.277113 3.800889 2.590236 1.799573 1.792145 0.000000 6.431734 2.055234 5.112664 3.774628 6.712401 5.688429 4.430942 8.099646 6.981256 5.193313 3.279425 1.101173 2.198499 5.639091 6.252728 4.275269 8.532018 8.180544 8.836980 6.146696 7.552935 7.732229 0.000000 5.929346 2.126178 5.193516 2.476143 5.933289 5.018007 4.075998 7.399701 5.861874 4.953239 2.595989 1.104271 2.194360 4.699898 5.781554 4.331842 7.711548 7.711300 8.095529 4.916965 6.303478 6.643885 1.810975 0.000000 6.805936 3.442354 5.453833 4.185143 7.299053 6.745372 5.511055 8.804769 7.154749 5.745969 4.188619 2.167573 1.105758 6.695782 7.580992 5.757873 9.351860 9.085116 9.293945 6.154917 7.843426 7.637877 2.535934 2.563535 0.000000 5.190969 2.803134 4.133693 2.902094 5.707107 5.392019 4.260337 7.217319 5.477202 4.294186 3.025020 2.183375 1.102862 5.413728 6.330406 4.770212 7.806764 7.580850 7.620749 4.493217 6.239133 5.884946 3.112390 2.517218 1.788679 0.000000 5.673767 2.707840 3.940208 4.022715 6.439001 5.956807 4.533399 7.857290 6.592804 4.484134 3.574163 2.181153 1.102988 6.192737 6.700817 4.657238 8.547750 7.980307 8.324449 5.749753 7.437127 7.017542 2.554087 3.108024 1.792211 1.792971 0.000000 C9H14O4 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 0 172.09389999999996 AuxInfo=1/0/N:13,8,9,12,6,7,11,10,5,4,3,2,1/E:(2,3)/CRV:7.3,8.3,10.1,11.1/rA:27OOO1O1CCCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s5;s5;s1s3s7;s2s4s7;s2;s12;s6;s6;s7;s8;s8;s8;s9;s9;s9;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5545039 0.4684991 0.4268651 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= 5671 NPrTT= 28756 LenC2= 5297 LenP2D= 18064. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.74D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 156 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -651.100200544287 -651.204670260905 -0.104469716618 -651.260962426781 -0.056292165876 -650.775127302964 0.485835123817 -651.436701963351 -0.661574660387 -651.466286349260 -0.029584385909 -651.467260791575 -0.000974442315 -651.467355719239 -0.000094927664 -651.467379923335 -0.000024204096 -651.467383949046 -0.000004025711 -651.467552561395 -0.000168612349 -651.467552732240 -0.000000170845 -651.467552739245 -0.000000007005 -651.467552819020 -0.000000079775 -651.467552823341 -0.000000004321 -651.467552823903 -0.000000000562 -651.467552823936 -0.000000000033 -651.467552823935 0.000000000002 -651.467552823939 -0.000000000004 -651.467552824 19 6.484445586223e+02 -3.222564005971e+03 1.073138479206e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001057. IVT= 95656 IEndB= 95656 NGot= 939524096 MDV= 860532800 LenX= 860532800 LenY= 860507395 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= 12561 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913401. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.43D-15 1.19D-09 XBig12= 1.36D+02 4.38D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.43D-15 1.19D-09 XBig12= 5.79D+01 2.28D+00. 81 vectors produced by pass 2 Test12= 6.43D-15 1.19D-09 XBig12= 1.88D-01 3.98D-02. 81 vectors produced by pass 3 Test12= 6.43D-15 1.19D-09 XBig12= 7.06D-05 8.60D-04. 44 vectors produced by pass 4 Test12= 6.43D-15 1.19D-09 XBig12= 5.19D-09 6.07D-06. 4 vectors produced by pass 5 Test12= 6.43D-15 1.19D-09 XBig12= 2.60D-13 4.40D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 372 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 136.343 -8.949 100.068 1.181 -1.603 87.863 197.447 -27.732 192.974 9.571 -11.504 149.138 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1141.700S 2018-03-25T14:13:16.000+02:00 -18.81656 -18.80541 -18.77355 -18.76283 -10.04353 -10.03443 -9.98307 -9.96308 -9.94686 -9.92286 -9.90007 -9.89579 -9.89048 -1.02042 -1.00741 -0.94334 -0.94133 -0.75990 -0.73099 -0.70165 -0.63536 -0.62674 -0.58901 -0.55405 -0.52292 -0.49552 -0.48009 -0.44382 -0.42498 -0.42266 -0.41648 -0.40380 -0.39531 -0.38306 -0.38076 -0.37346 -0.35831 -0.35201 -0.34845 -0.34437 -0.33696 -0.32849 -0.31313 -0.30994 -0.30035 -0.29858 -0.26703 -0.25414 -0.24187 -0.22831 -0.06853 -0.04021 0.03527 0.05238 0.07079 0.08227 0.09059 0.09985 0.10465 0.10963 0.11906 0.12257 0.12561 0.13711 0.15367 0.15580 0.16439 0.16892 0.17322 0.18065 0.18604 0.19228 0.19997 0.20526 0.20563 0.22239 0.23311 0.23736 0.25170 0.26334 0.27426 0.27820 0.28777 0.29185 0.30006 0.30853 0.32157 0.32901 0.34442 0.35282 0.36491 0.37511 0.39492 0.40342 0.40837 0.41383 0.43041 0.43720 0.45577 0.47108 0.49044 0.49456 0.51347 0.54310 0.55823 0.57026 0.60804 0.68866 0.71194 0.72273 0.78265 0.79056 0.80290 0.81204 0.83364 0.84185 0.87038 0.88104 0.90474 0.91442 0.93096 0.94947 0.96383 0.97414 1.01600 1.03633 1.06692 1.06931 1.07148 1.09351 1.10692 1.11968 1.12693 1.14394 1.15374 1.19743 1.25301 1.27023 1.29076 1.34103 1.39754 1.62097 1.71251 1.73093 1.75918 22.33836 22.46272 22.48411 22.49656 22.58102 22.60939 22.62908 22.64142 22.66262 41.49092 41.50518 41.54837 41.55878 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 27 O O O O C C C C C C C C C H H H H H H H H H H H H H H -0.223169 -0.248719 -0.194974 -0.242505 0.346688 -0.528307 -0.347087 -0.716011 -0.709794 0.167295 0.260409 -0.264966 -0.658767 0.255368 0.244853 0.297000 0.214747 0.229825 0.237868 0.271448 0.208029 0.233284 0.226873 0.233949 0.216321 0.247938 0.242404 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O C C C C C C C C C -0.223169 -0.248719 -0.194974 -0.242505 0.346688 -0.028086 -0.050087 -0.033572 0.002967 0.167295 0.260409 0.195856 0.047896 0.00000 7.41588574e-02 -1.23981943e+00 -8.91981479e-01 1.36343348e+02 -8.94898254e+00 1.00067778e+02 1.18089826e+00 -1.60332618e+00 8.78628657e+01 -9.1400 -2.4514 -0.0004 0.0003 0.0006 6.7676 30.1800 48.3348 71.2764 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 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|A|A|A 30.0417 48.3105 71.2716 78.8329 88.2097 162.7836 178.2927 200.7982 220.7088 237.9941 263.2765 303.5051 316.3640 342.5697 365.1015 433.9455 441.3999 483.9797 554.8155 571.9748 623.1798 662.7380 709.6689 771.8914 779.4489 815.3603 844.7246 867.8162 890.6665 927.6996 955.3567 970.1442 1003.9366 1011.5442 1071.3213 1074.8163 1097.7726 1129.0444 1135.5219 1157.1471 1164.2249 1219.6167 1250.4302 1275.7676 1283.9399 1301.6723 1323.9433 1354.6153 1384.1589 1395.5113 1400.1096 1454.1411 1458.5711 1462.0369 1462.9024 1463.6630 1476.5144 1483.8110 1485.7326 1628.1045 1688.3309 2988.3476 2991.7134 2996.3748 3026.1412 3031.8382 3070.0029 3084.9668 3090.0582 3091.7094 3095.4374 3098.2549 3101.4093 3106.4804 3123.3609 4.1781 3.7425 3.1744 4.4934 4.8048 3.0435 2.5900 1.0759 1.7205 1.1454 2.5035 2.5004 3.2475 2.5606 2.9627 3.5520 2.9661 3.8730 7.5950 4.8390 5.4944 4.6028 5.2717 5.4614 2.2518 1.5725 3.5627 3.1174 4.4070 1.7604 1.6817 1.7576 2.3875 1.5193 3.2906 3.7504 2.2086 2.6066 1.6184 1.6788 1.8897 1.5617 2.4283 1.1256 2.1322 1.7657 1.4745 1.3225 1.2375 1.2269 1.2058 1.0618 1.0937 1.0658 1.0461 1.0642 1.0609 1.0529 1.0540 8.1775 12.7750 1.0356 1.0362 1.0363 1.0620 1.0599 1.0853 1.0989 1.0996 1.0985 1.1020 1.1020 1.1010 1.1014 1.1061 0.0022 0.0051 0.0095 0.0165 0.0220 0.0475 0.0485 0.0256 0.0494 0.0382 0.1022 0.1357 0.1915 0.1770 0.2327 0.3941 0.3405 0.5345 1.3775 0.9327 1.2572 1.1911 1.5643 1.9172 0.8060 0.6160 1.4978 1.3832 2.0598 0.8926 0.9043 0.9746 1.4178 0.9159 2.2252 2.5527 1.5681 1.9577 1.2295 1.3244 1.5091 1.3686 2.2371 1.0794 2.0710 1.7626 1.5228 1.4298 1.3969 1.4077 1.3926 1.3228 1.3709 1.3422 1.3190 1.3432 1.3627 1.3658 1.3708 12.7712 21.4549 5.4491 5.4644 5.4819 5.7302 5.7402 6.0268 6.1618 6.1861 6.1863 6.2212 6.2324 6.2396 6.2626 6.3577 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