Gaussian 09 GINC-KIMIK2065 CBGUSER 000226092 EM64L-G09RevD.01 9-Dec-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 263.06922239999994 0 1 AuxInfo=1/0/N:17,15,11,12,13,14,16,1,2,3,4,5,6,7,10,8,9/E:(8,9)(10,11)(12,13,14)(16,17)/CRV:16.1,17.1/rA:25FFFFFFFO1O1NCCCCCCCHHHHHHHH/rB:;;;;;;;;s8s9;;s10s11;s1s2s11;s3s4s13;s12;s5s6s7s14;s15;s11;s11;s12;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8812.inp" -scrdir="/scratch/" chk=000226092.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000226092 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 19 19 19 19 19 19 19 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 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 1 1 1 1 1 1 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 6 7 8 9 10 11 11 11 11 12 12 13 14 15 15 15 17 17 17 13 13 14 14 16 16 16 10 10 12 12 13 18 19 15 20 14 16 17 21 22 23 24 25 1.3536 1.3555 1.3512 1.3519 1.3407 1.3382 1.3363 1.2143 1.217 1.5403 1.5345 1.528 1.1149 1.1222 1.5414 1.1244 1.5727 1.5638 1.5229 1.1108 1.1111 1.0996 1.0975 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 12 12 12 13 13 18 10 10 10 11 11 15 1 1 1 2 2 11 3 3 3 4 4 13 12 12 12 17 17 21 5 5 5 6 6 7 15 15 15 23 23 24 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 9 12 12 13 18 19 18 19 19 11 15 20 15 20 20 2 11 14 11 14 14 4 13 16 13 16 16 17 21 22 21 22 22 6 7 14 7 14 14 23 24 25 24 25 25 125.9976 116.3994 117.5898 114.1258 108.7084 108.9974 109.601 110.3816 104.5791 109.7133 107.6108 106.9193 111.5186 111.7108 109.18 101.5229 111.8789 108.0434 111.1141 108.5177 114.8707 102.2857 110.3394 108.6113 109.7679 108.7508 116.1691 112.1737 108.9289 110.2549 109.3808 110.2725 105.6059 104.4872 104.5776 113.5779 104.8348 114.1339 114.1647 112.5 112.1333 111.0554 106.8149 106.8637 107.1431 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 9 9 9 13 13 13 18 18 18 19 19 19 12 12 12 18 18 18 19 19 19 10 10 10 11 11 11 20 20 20 1 1 1 2 2 2 11 11 11 3 3 3 4 4 4 13 13 13 12 12 12 21 21 21 22 22 22 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 11 15 20 11 15 20 10 15 20 10 15 20 10 15 20 1 2 14 1 2 14 1 2 14 17 21 22 17 21 22 17 21 22 3 4 16 3 4 16 3 4 16 5 6 7 5 6 7 5 6 7 23 24 25 23 24 25 23 24 25 -142.8915 95.606 -21.5776 38.3461 -83.1564 159.66 86.9139 -153.9594 -31.4725 -150.4197 -31.293 91.1939 -36.9881 82.1387 -155.3745 -45.1787 67.5161 -168.824 -167.3569 -54.6621 68.9978 77.9756 -169.3295 -45.6697 -69.3567 169.4048 53.9565 170.274 49.0354 -66.4128 46.3455 -74.893 169.6588 52.9732 -59.0122 177.1257 -56.3364 -168.3218 67.8161 178.6343 66.649 -57.2132 -162.2257 78.1291 -42.4365 -51.6508 -171.296 68.1384 72.7358 -46.9095 -167.475 57.1421 -63.2888 176.8727 178.1205 57.6896 -62.1489 -66.1612 173.4078 53.5694 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 150 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 25 25 25 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= 7021 NPrTT= 36966 LenC2= 6205 LenP2D= 20596. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.06D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00246 0.00250 0.00261 0.00315 0.00380 0.00526 0.03448 0.03647 0.03900 0.04440 0.04769 0.04785 0.04973 0.05104 0.05453 0.05660 0.05999 0.06307 0.06873 0.07802 0.08279 0.08504 0.08587 0.09275 0.12238 0.12373 0.14256 0.14605 0.15953 0.15972 0.16037 0.16298 0.16789 0.19305 0.19826 0.20890 0.22590 0.23275 0.24909 0.25056 0.25211 0.25474 0.26382 0.27138 0.27580 0.28483 0.29190 0.29707 0.30106 0.31079 0.31362 0.31990 0.32488 0.32495 0.32632 0.33742 0.33952 0.33984 0.35128 0.43619 0.48197 0.54350 0.54494 0.55719 0.57037 0.57240 0.87048 0.96420 RFO step: Lambda=-9.00205079D-08. 1 2 0.00098937 0.00000067 0.00000051 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.69532 2.71820 2.66284 2.68792 2.67017 2.63365 2.63878 2.42227 2.43195 2.92319 2.91547 2.87755 2.08324 2.08708 2.93015 2.08400 2.96790 2.96882 2.91324 2.09239 2.09188 2.08599 2.08807 2.08615 2.18714 2.04616 2.04801 1.96633 1.90196 1.89976 1.89594 1.91305 1.88511 1.91675 1.88200 1.82164 1.94190 1.96628 1.92974 1.84783 1.92180 1.85667 1.92502 1.86595 2.03612 1.88103 1.92110 1.86568 1.88299 1.87148 2.03589 1.99348 1.85596 1.89779 1.91319 1.92730 1.87108 1.88738 1.88098 1.92673 1.89017 1.95368 1.92286 1.95449 1.94492 1.91850 1.88008 1.87849 1.88468 -2.40429 1.76022 -0.29236 0.79941 -1.31926 2.91135 1.46133 -2.73951 -0.56107 -2.71631 -0.63397 1.54448 -0.66434 1.41801 -2.68674 -0.94070 1.09235 -3.05821 -3.04969 -1.01664 1.11598 1.17743 -3.07271 -0.94009 -0.98124 -3.09362 1.17990 -3.08420 1.08661 -0.92306 1.00017 -1.11221 -3.12187 0.68012 -1.36805 2.80897 -1.28840 2.94661 0.84045 2.83161 0.78344 -1.32272 3.02383 0.92041 -1.18391 -1.24603 2.93373 0.82941 0.86623 -1.23720 2.94167 1.14358 -0.96372 -3.05246 -3.05925 1.11664 -0.97211 -1.00162 -3.10891 1.08552 -0.00006 0.00010 -0.00002 0.00003 -0.00006 0.00004 -0.00002 0.00001 -0.00004 -0.00005 0.00005 -0.00001 -0.00001 0.00001 -0.00003 -0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00002 0.00001 -0.00003 0.00001 -0.00002 0.00002 0.00003 -0.00003 -0.00001 -0.00004 0.00000 0.00005 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00003 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00004 -0.00005 -0.00006 0.00008 -0.00007 0.00000 -0.00003 -0.00010 0.00007 -0.00010 0.00001 -0.00001 -0.00008 -0.00004 -0.00014 -0.00014 -0.00004 0.00003 -0.00003 0.00001 0.00000 0.00001 -0.00003 0.00008 -0.00003 0.00009 -0.00001 -0.00007 0.00001 0.00004 -0.00006 0.00004 0.00014 -0.00003 -0.00017 -0.00002 0.00006 0.00005 0.00003 -0.00012 -0.00010 0.00002 0.00011 0.00014 -0.00017 0.00005 -0.00007 -0.00013 0.00018 0.00009 -0.00009 0.00001 -0.00010 0.00000 0.00008 -0.00014 -0.00002 0.00006 -0.00004 0.00004 0.00008 0.00008 -0.00002 -0.00005 0.00002 -0.00005 0.00002 0.00058 0.00068 0.00057 0.00040 0.00050 0.00039 -0.00026 -0.00017 -0.00024 -0.00019 -0.00010 -0.00017 -0.00031 -0.00022 -0.00029 -0.00053 -0.00050 -0.00047 -0.00058 -0.00055 -0.00052 -0.00053 -0.00051 -0.00047 0.00075 0.00088 0.00083 0.00072 0.00085 0.00079 0.00082 0.00095 0.00090 0.00089 0.00086 0.00095 0.00088 0.00084 0.00094 0.00091 0.00087 0.00097 0.00093 0.00103 0.00099 0.00105 0.00115 0.00112 0.00098 0.00108 0.00105 -0.00012 -0.00019 -0.00016 -0.00025 -0.00031 -0.00029 -0.00020 -0.00027 -0.00024 -0.00016 0.00023 -0.00005 0.00007 -0.00010 0.00010 0.00002 0.00004 -0.00003 -0.00015 0.00011 0.00000 -0.00004 0.00006 -0.00006 0.00000 0.00000 0.00004 0.00002 -0.00002 0.00000 0.00003 0.00000 -0.00001 0.00009 0.00002 -0.00011 0.00014 -0.00014 -0.00002 0.00007 -0.00001 -0.00005 -0.00004 -0.00005 0.00009 -0.00009 -0.00002 0.00013 0.00004 0.00004 -0.00010 0.00012 -0.00008 -0.00003 0.00004 -0.00006 0.00000 -0.00012 0.00000 0.00013 -0.00009 0.00009 0.00000 0.00004 -0.00006 0.00004 0.00005 0.00001 0.00004 -0.00004 0.00005 -0.00011 -0.00006 0.00007 0.00000 0.00003 -0.00004 0.00000 -0.00145 -0.00129 -0.00145 -0.00130 -0.00113 -0.00130 -0.00047 -0.00062 -0.00053 -0.00038 -0.00053 -0.00045 -0.00053 -0.00068 -0.00060 -0.00038 -0.00024 -0.00026 -0.00034 -0.00020 -0.00022 -0.00032 -0.00018 -0.00020 -0.00038 -0.00043 -0.00052 -0.00024 -0.00029 -0.00038 -0.00024 -0.00029 -0.00039 0.00002 0.00008 0.00008 0.00006 0.00012 0.00011 -0.00002 0.00004 0.00003 0.00031 0.00018 0.00028 0.00036 0.00023 0.00033 0.00030 0.00017 0.00026 -0.00122 -0.00127 -0.00131 -0.00115 -0.00120 -0.00123 -0.00111 -0.00116 -0.00119 -0.00014 0.00025 -0.00009 0.00002 -0.00016 0.00018 -0.00005 0.00004 -0.00006 -0.00025 0.00018 -0.00009 -0.00003 0.00006 -0.00015 -0.00004 -0.00014 -0.00010 -0.00003 0.00002 -0.00003 0.00004 0.00001 0.00000 0.00005 0.00009 -0.00014 0.00022 -0.00015 -0.00009 0.00008 0.00003 -0.00011 0.00000 0.00009 0.00006 -0.00026 -0.00004 0.00018 0.00009 0.00007 -0.00022 0.00003 -0.00006 0.00009 0.00018 -0.00023 0.00005 -0.00019 -0.00012 0.00032 0.00000 0.00000 0.00000 -0.00006 -0.00006 0.00013 -0.00008 -0.00001 0.00010 -0.00008 0.00009 -0.00003 0.00002 0.00005 -0.00005 0.00005 -0.00009 0.00001 -0.00087 -0.00060 -0.00088 -0.00090 -0.00063 -0.00091 -0.00072 -0.00078 -0.00077 -0.00058 -0.00064 -0.00062 -0.00084 -0.00090 -0.00089 -0.00091 -0.00074 -0.00073 -0.00092 -0.00075 -0.00074 -0.00085 -0.00069 -0.00068 0.00038 0.00046 0.00030 0.00048 0.00056 0.00041 0.00058 0.00066 0.00051 0.00092 0.00094 0.00103 0.00094 0.00096 0.00105 0.00089 0.00091 0.00100 0.00124 0.00121 0.00127 0.00141 0.00138 0.00144 0.00128 0.00125 0.00131 -0.00135 -0.00146 -0.00148 -0.00139 -0.00151 -0.00152 -0.00131 -0.00142 -0.00144 2.69518 2.71846 2.66276 2.68794 2.67000 2.63382 2.63872 2.42231 2.43189 2.92294 2.91565 2.87746 2.08320 2.08714 2.93000 2.08396 2.96776 2.96872 2.91321 2.09241 2.09185 2.08602 2.08808 2.08615 2.18720 2.04625 2.04787 1.96656 1.90181 1.89967 1.89602 1.91308 1.88500 1.91675 1.88209 1.82169 1.94164 1.96625 1.92993 1.84792 1.92187 1.85645 1.92505 1.86590 2.03620 1.88120 1.92087 1.86573 1.88280 1.87135 2.03620 1.99348 1.85597 1.89779 1.91312 1.92725 1.87121 1.88730 1.88097 1.92683 1.89009 1.95378 1.92283 1.95451 1.94497 1.91845 1.88013 1.87840 1.88469 -2.40517 1.75961 -0.29324 0.79851 -1.31990 2.91043 1.46060 -2.74029 -0.56184 -2.71689 -0.63460 1.54385 -0.66518 1.41710 -2.68763 -0.94160 1.09161 -3.05895 -3.05061 -1.01740 1.11524 1.17658 -3.07340 -0.94077 -0.98087 -3.09317 1.18020 -3.08372 1.08717 -0.92265 1.00076 -1.11154 -3.12136 0.68103 -1.36711 2.81000 -1.28747 2.94757 0.84150 2.83250 0.78435 -1.32172 3.02507 0.92161 -1.18264 -1.24463 2.93510 0.83085 0.86751 -1.23595 2.94299 1.14223 -0.96518 -3.05394 -3.06064 1.11513 -0.97363 -1.00292 -3.11034 1.08409 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000019 0.004186 0.000989 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.424494e-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 1 2 3 4 5 6 7 8 9 10 11 11 11 11 12 12 13 14 15 15 15 17 17 17 13 13 14 14 16 16 16 10 10 12 12 13 18 19 15 20 14 16 17 21 22 23 24 25 1.4263 1.4384 1.4091 1.4224 1.413 1.3937 1.3964 1.2818 1.2869 1.5469 1.5428 1.5227 1.1024 1.1044 1.5506 1.1028 1.5705 1.571 1.5416 1.1072 1.107 1.1039 1.105 1.1039 -DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 8 8 9 12 12 12 13 13 18 10 10 10 11 11 15 1 1 1 2 2 11 3 3 3 4 4 13 12 12 12 17 17 21 5 5 5 6 6 7 15 15 15 23 23 24 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 9 12 12 13 18 19 18 19 19 11 15 20 15 20 20 2 11 14 11 14 14 4 13 16 13 16 16 17 21 22 21 22 22 6 7 14 7 14 14 23 24 25 24 25 25 125.314 117.2364 117.3425 112.6626 108.9742 108.8482 108.6294 109.6096 108.009 109.8219 107.8308 104.3721 111.2627 112.6597 110.5661 105.8727 110.1113 106.3794 110.2957 106.9113 116.661 107.7749 110.0708 106.8958 107.8873 107.2277 116.6478 114.2181 106.3389 108.7351 109.6174 110.4263 107.2051 108.139 107.7723 110.3933 108.2988 111.9379 110.1719 111.984 111.4355 109.9218 107.7206 107.6293 107.984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 9 9 9 13 13 13 18 18 18 19 19 19 12 12 12 18 18 18 19 19 19 10 10 10 11 11 11 20 20 20 1 1 1 2 2 2 11 11 11 3 3 3 4 4 4 13 13 13 12 12 12 21 21 21 22 22 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 11 15 20 11 15 20 10 15 20 10 15 20 10 15 20 1 2 14 1 2 14 1 2 14 17 21 22 17 21 22 17 21 22 3 4 16 3 4 16 3 4 16 5 6 7 5 6 7 5 6 7 23 24 25 23 24 25 23 24 -137.7559 100.853 -16.7509 45.8029 -75.5882 166.8079 83.7278 -156.9624 -32.1469 -155.6333 -36.3235 88.4919 -38.0639 81.2459 -153.9386 -53.898 62.5868 -175.2228 -174.7343 -58.2495 63.9409 67.4616 -176.0536 -53.8632 -56.2211 -177.2515 67.6032 -176.7116 62.2581 -52.8873 57.3057 -63.7247 -178.87 38.9678 -78.3836 160.9423 -73.8201 168.8285 48.1544 162.2394 44.8879 -75.7862 173.2529 52.7353 -67.8329 -71.3924 168.0901 47.5218 49.6312 -70.8864 168.5453 65.5224 -55.2169 -174.8932 -175.2819 63.9788 -55.6975 -57.3884 -178.1277 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 263.06922239999994 AuxInfo=1/0/N:17,15,11,12,13,14,16,1,2,3,4,5,6,7,10,8,9/E:(8,9)(10,11)(12,13,14)(16,17)/CRV:16.1,17.1/rA:25FFFFFFFO1O1NCCCCCCCHHHHHHHH/rB:;;;;;;;;s8s9;;s10s11;s1s2s11;s3s4s13;s12;s5s6s7s14;s15;s11;s11;s12;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.098294 0.000000 2.712446 2.750794 0.000000 2.754563 3.539368 2.104920 0.000000 4.397925 3.846086 3.543179 2.760687 0.000000 4.242636 2.832615 2.991766 3.563818 2.118002 0.000000 4.797728 4.202107 2.698891 2.905540 2.117786 2.119468 0.000000 3.488212 4.614559 6.150522 5.479288 6.556530 6.861986 7.752340 0.000000 3.431991 4.695690 5.581796 4.241362 5.235491 6.163000 6.648935 2.166310 0.000000 3.032696 4.077265 5.485718 4.572965 5.449513 5.970258 6.787918 1.214304 1.217027 0.000000 2.389322 2.380037 3.774657 3.047128 3.097911 3.502365 4.493259 3.538976 2.771022 2.514281 0.000000 2.851847 3.032183 4.964867 4.366089 4.588404 4.810618 5.996805 2.347375 2.364301 1.540266 1.534498 0.000000 1.353648 1.355509 2.403393 2.395655 3.205873 2.999048 3.834535 4.073677 3.653154 3.317320 1.528043 2.570294 0.000000 2.371611 2.380107 1.351182 1.351895 2.433194 2.438795 2.437668 5.439926 4.591879 4.588296 2.613369 3.981408 1.572700 0.000000 4.370823 4.185494 6.248487 5.522196 5.097099 5.464463 6.814801 3.184112 3.090403 2.486972 2.542808 1.541423 3.875232 5.142211 0.000000 3.798192 3.084055 2.370664 2.373277 1.340708 1.338201 1.336291 6.546130 5.534152 5.573388 3.197467 4.688590 2.662398 1.563848 5.495286 0.000000 5.283455 5.149309 7.437818 6.855823 6.595318 6.774603 8.239497 3.205129 3.876402 3.058094 3.895179 2.543033 5.037175 6.447716 1.522874 6.907303 0.000000 3.323656 2.622869 4.147441 3.565336 2.640482 2.975849 4.266584 4.437791 3.663482 3.420048 1.114867 2.166811 2.172747 2.938738 2.573468 2.950574 4.012316 0.000000 2.829541 3.333815 4.035458 2.696523 2.952957 3.989317 4.506875 3.745452 2.302225 2.573667 1.122192 2.176030 2.188294 2.775376 2.973743 3.342221 4.375167 1.769771 0.000000 2.777459 2.673499 4.987165 4.844888 5.178187 4.944952 6.322820 2.441259 3.226003 2.155168 2.212578 1.124407 2.679882 4.237941 2.186116 5.026163 2.688321 2.753059 3.097591 0.000000 4.732087 4.046829 6.219782 5.673164 4.742334 4.922003 6.474359 4.178199 4.009322 3.449381 2.692501 2.172736 3.958214 5.105492 1.110817 5.169255 2.162355 2.260813 3.279102 2.609306 0.000000 4.849743 4.904434 6.617601 5.550291 5.053235 5.833149 6.941992 3.543030 2.837879 2.676389 2.851036 2.190062 4.338362 5.402451 1.111099 5.680381 2.173991 2.869613 2.858105 3.108334 1.769892 0.000000 5.334732 5.599155 7.724002 7.034891 7.151311 7.445899 8.751348 2.582431 3.535398 2.732691 4.275167 2.806041 5.346150 6.779969 2.193157 7.433103 1.099607 4.635362 4.611723 2.968030 3.099151 2.585562 0.000000 5.308216 4.929896 7.439856 7.166788 6.926844 6.766862 8.397122 3.500884 4.567866 3.558636 4.199658 2.847375 5.096813 6.584466 2.187042 7.063633 1.097529 4.287179 4.898572 2.541716 2.511136 3.100625 1.764070 0.000000 6.310420 6.060614 8.348538 7.684436 7.142443 7.411373 8.912218 4.191724 4.655316 4.003488 4.707549 3.500467 5.957249 7.292506 2.173894 7.593453 1.097875 4.645850 5.098676 3.733593 2.523907 2.483603 1.764905 1.766420 0.000000 0.8328248 0.2682422 0.2483695 -24.32652 -24.32557 -18.81877 -18.81719 -14.23281 -10.20246 -10.14478 -10.12685 -9.99282 -9.96360 -9.94070 -9.90636 -1.29311 -1.24763 -1.22411 -1.19153 -1.18536 -1.18204 -1.16513 -1.14967 -1.02413 -0.81750 -0.78522 -0.73341 -0.69937 -0.67056 -0.63475 -0.60484 -0.59394 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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|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 -24.35142 -24.34928 -24.34673 -24.34347 -24.33997 -24.32652 -24.32557 -18.81877 -18.81719 -14.23281 -10.20246 -10.14478 -10.12685 -9.99282 -9.96360 -9.94070 -9.90636 -1.29311 -1.24763 -1.22411 -1.19153 -1.18536 -1.18204 -1.16513 -1.14967 -1.02413 -0.81750 -0.78522 -0.73341 -0.69937 -0.67056 -0.63475 -0.60484 -0.59394 -0.59025 -0.58529 -0.56431 -0.55011 -0.53982 -0.53280 -0.52114 -0.51052 -0.50321 -0.46556 -0.46067 -0.45055 -0.44783 -0.43895 -0.42960 -0.41952 -0.41731 -0.41392 -0.40894 -0.40809 -0.40067 -0.39367 -0.39016 -0.38693 -0.38329 -0.37072 -0.36615 -0.35191 -0.34338 -0.33217 -0.32708 -0.29434 -0.27167 -0.25991 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4.808415 6.518609 5.191407 5.005676 6.589173 6.851977 3.801594 2.869054 2.784684 2.725161 2.175379 4.216833 5.293448 1.106975 5.826365 2.189327 2.735659 2.730295 3.096728 1.782269 0.000000 5.480472 5.791329 7.815396 6.950571 7.093200 8.203547 8.840738 2.825162 3.239906 2.707588 4.313283 2.925875 5.454327 6.866462 2.206618 7.672501 1.103856 4.698264 4.492258 3.276622 3.110705 2.541745 0.000000 5.422340 5.095548 7.614089 7.142926 6.733776 7.559944 8.615442 3.252602 4.278527 3.307813 4.288996 2.839405 5.214155 6.711669 2.200586 7.314940 1.104961 4.481248 4.874334 2.639684 2.563933 3.115117 1.783800 0.000000 6.406810 6.118264 8.440519 7.511466 6.959361 8.249468 8.985821 4.338810 4.546385 4.009911 4.732023 3.538735 6.000934 7.334405 2.180608 7.800386 1.103942 4.701846 5.065474 3.826457 2.487327 2.541228 1.781939 1.786859 0.000000 0.8494227 0.2559965 0.2372950 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= 182 183 183 183 183 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 7021 NPrTT= 36966 LenC2= 6162 LenP2D= 20417. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.19D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 181 182 182 182 182 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1173.88477693775 -1174.04060270295 -0.155825765194 -1174.29115185160 -0.250549148654 -1174.26252099297 0.028630858634 -1174.29882031579 -0.036299322819 -1174.31931986727 -0.020499551479 -1174.31952167641 -0.000201809141 -1174.31955145287 -0.000029776467 -1174.31955384610 -0.000002393227 -1174.31956369597 -0.000009849871 -1174.31956393719 -0.000000241214 -1174.31956392353 0.000000013658 -1174.31956396801 -0.000000044479 -1174.31956396849 -0.000000000480 -1174.31956396906 -0.000000000574 -1174.31956396913 -0.000000000072 -1174.31956396914 -0.000000000004 -1174.31956397 17 1.171166620000e+03 -5.726058361897e+03 1.905278996002e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 402653184 MDV= 251296429 LenX= 251296429 LenY= 251261392 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.19338416e-01 -1.68813094e+00 -2.41398288e-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 9 9 9 9 9 9 9 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.021239802 0.058534121 0.015161969 -0.010311102 -0.031322595 -0.058956231 -0.027850497 0.024392175 -0.046280339 0.011805474 0.010718679 0.060245974 0.036682540 -0.025657330 0.055315555 0.014502391 -0.024315424 -0.064002367 -0.058140064 0.029343459 0.010849285 0.067131658 0.052503512 -0.046959244 -0.025108522 0.006080971 0.091675464 -0.035597698 -0.046600879 -0.042905265 -0.007058823 -0.009822371 0.017701956 -0.010999348 -0.007846727 -0.016182152 -0.006272510 -0.031470660 0.037562892 0.012343327 -0.025425149 -0.009624105 -0.001575982 -0.007010797 0.004177078 0.007632914 0.014519114 -0.003396237 0.010726575 -0.001152648 -0.000673359 0.000171542 0.007583385 -0.003049150 0.001656150 0.001741738 -0.009727270 0.000246049 0.000134345 0.013210572 -0.000265313 0.003782087 -0.000676357 -0.001577559 0.002403888 -0.001431515 0.001088690 0.002482568 0.001675126 -0.001781572 0.000536495 -0.005034539 0.001311878 -0.004131958 0.001322260 0.091675464 0.028127479 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1174.36793115330 -1174.36797566042 -0.000044507118 -1174.36797525395 0.000000406473 -1174.36797617838 -0.000000924431 -1174.36797611665 0.000000061723 -1174.36797623028 -0.000000113625 -1174.36797623828 -0.000000007999 -1174.36797623869 -0.000000000410 -1174.36797623870 -0.000000000013 -1174.36797623870 0.000000000000 -1174.36797624 10 1.169515641621e+03 -5.670785284932e+03 1.878998842265e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 402653184 MDV= 251296429 LenX= 251296429 LenY= 251261392 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 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 -24.359335 -24.355997 -24.354712 -24.346674 -24.344116 -24.327431 -24.325701 -18.821209 -18.820898 -14.221725 -10.211506 -10.153857 -10.133111 -9.998294 -9.968415 -9.942997 -9.910930 -1.250121 -1.207986 -1.181386 -1.170838 -1.168012 -1.152330 -1.131758 -1.128661 -0.976382 -0.818392 -0.788469 -0.737764 -0.697685 -0.668843 -0.626256 -0.602855 -0.581834 -0.579868 -0.573882 -0.554594 -0.538497 -0.535222 -0.525512 -0.501431 -0.492995 -0.489526 -0.459327 -0.446923 -0.440923 -0.437896 -0.429606 -0.425939 -0.422015 -0.414824 -0.412047 -0.406023 -0.401666 -0.398340 -0.394021 -0.392068 -0.388395 -0.384499 -0.373576 -0.368678 -0.355712 -0.344686 -0.335343 -0.331290 -0.287640 -0.268279 -0.257043 -0.142225 -0.074096 -0.067191 -0.011949 0.002712 0.007839 0.023795 0.046499 0.060486 0.065581 0.081847 0.091499 0.097646 0.101900 0.114691 0.120194 0.129035 0.146947 0.150286 0.161035 0.165232 0.170006 0.178828 0.192486 0.207638 0.225267 0.238986 0.250146 0.256270 0.260981 0.274800 0.283191 0.301234 0.309158 0.317901 0.331069 0.339869 0.352228 0.372513 0.377943 0.412992 0.420307 0.440374 0.460279 0.471526 0.497175 0.527585 0.549141 0.584885 0.588711 0.619678 0.654968 0.677903 0.693180 0.705087 0.719207 0.729768 0.746426 0.748705 0.769604 0.786623 0.796830 0.811319 0.826697 0.856864 0.860534 0.904360 0.912842 0.923040 0.941047 0.964009 0.969527 0.980170 0.997631 1.022314 1.036477 1.039344 1.051700 1.059832 1.069159 1.086529 1.113766 1.114959 1.138671 1.162921 1.188399 1.210204 1.218300 1.257990 1.263616 1.306992 1.396190 1.604611 1.695068 1.792310 1.821553 1.885002 1.916488 2.009700 2.039528 2.094240 22.172544 22.329258 22.423770 22.476891 22.561089 22.608315 22.622256 31.237273 41.438599 41.523486 52.868574 52.881503 52.922596 52.950685 52.964393 52.979207 53.004258 37.166565 37.166256 37.166244 37.166670 37.166489 37.166856 37.166705 29.116675 29.116656 22.047987 15.965015 15.960173 15.961501 15.957285 15.953949 15.957765 15.957117 3.243267 3.400697 3.498999 3.833235 3.864258 3.902398 3.754159 2.647001 2.832936 1.724842 2.148612 1.945886 1.819631 2.308086 2.550355 1.662052 2.505359 2.636405 2.562761 2.260734 2.587007 2.428363 2.567833 1.894575 2.029423 1.735632 2.427451 2.937336 3.076755 3.124189 1.927505 2.499224 2.662132 2.758491 2.494477 2.158798 3.031492 2.720093 3.445817 3.374735 2.831268 2.825399 3.199962 2.681919 2.091369 1.468306 2.013505 1.098926 2.472418 2.364627 2.567217 2.808437 3.245563 3.248980 3.715713 3.410036 3.662540 2.725131 3.725524 1.961290 1.414156 2.421934 2.017939 1.905338 2.105040 2.319224 2.338988 1.563256 1.828590 1.691934 1.677990 1.899761 1.221027 1.751916 2.012931 1.642609 2.312616 1.636738 1.873935 2.090821 1.613096 1.764163 2.087654 2.154085 1.835572 1.732978 1.989948 2.161824 1.772115 1.909107 2.211577 2.246126 2.053660 2.028618 2.164690 2.054948 2.407253 2.486485 2.288945 2.197940 2.424267 2.346329 2.628941 2.774157 3.021667 2.626985 2.809941 3.056159 2.881676 2.846858 2.748151 3.182950 3.076321 3.080306 3.004584 3.117012 3.217179 3.173373 3.104395 3.427137 3.157002 3.176826 3.258953 3.292046 3.220217 3.353986 3.052269 3.243769 2.882857 3.202428 2.912402 3.160531 3.214619 3.333051 3.074271 3.334430 3.150039 3.298527 3.362050 3.076859 3.135972 3.503240 2.977791 4.899086 5.363404 6.331853 6.322787 6.493034 6.421323 6.430502 6.477191 6.511659 57.403103 57.396993 57.386147 57.416144 57.406549 57.387491 57.372755 80.072935 105.849633 105.839922 135.439082 135.438434 135.431932 135.433747 135.432218 135.434350 135.432640 1.169515641621D+03 PT2367.300S Sat Dec 9 01:08:49 2017 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 F F F F F F F O O N C C C C C C C H H H H H H H H -0.129285 -0.124882 -0.110177 -0.108568 -0.120829 -0.110415 -0.101801 -0.170454 -0.185538 0.145872 -0.565790 -0.050289 0.280364 0.149687 -0.393174 0.319711 -0.698785 0.257622 0.297616 0.269511 0.218070 0.234174 0.243010 0.222831 0.231519 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135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13103 0.86122 1.03069 0.92115 1.37972 1.12413 1.40147 0.46942 0.33651 0.49611 1.13103 0.86124 1.02945 0.91916 1.41647 1.37205 1.11789 0.48872 0.48351 0.34186 1.13104 0.86119 1.03327 0.91974 1.34830 1.19917 1.35563 0.44097 0.37364 0.46225 1.13104 0.86121 1.03195 0.91898 1.42330 1.39749 1.08275 0.48710 0.48848 0.31628 1.13104 0.86121 1.03299 0.91039 1.34413 1.17842 1.38409 0.46159 0.36349 0.48513 1.13105 0.86118 1.03639 0.90725 1.38669 1.40923 1.10892 0.47454 0.48584 0.31754 1.13105 0.86118 1.03614 0.90820 1.17953 1.41241 1.31300 0.36043 0.48345 0.43498 1.13278 0.85880 0.99377 0.93572 1.01351 1.12063 1.14732 0.30914 0.34032 0.33202 1.13277 0.85881 0.99158 0.93422 1.16113 1.23427 0.88991 0.39658 0.41910 0.19307 1.15975 0.83054 0.90983 0.59284 0.96431 0.98138 0.94199 0.23445 0.20051 0.03689 1.17417 0.81418 0.72367 0.66807 0.84676 0.93112 0.93693 0.08274 0.19825 0.16778 1.17444 0.81395 0.74286 0.58649 0.83950 0.78854 0.93950 0.00348 0.00618 0.15912 1.17476 0.81371 0.79111 0.43514 0.90685 0.72674 0.72800 0.02076 0.03216 0.05183 1.17469 0.81372 0.78687 0.47142 0.90862 0.77898 0.69270 0.06621 0.07419 0.04722 1.17429 0.81425 0.72515 0.63525 0.87720 0.85374 0.93049 0.07950 0.12380 0.17101 1.17484 0.81393 0.82453 0.26960 0.77337 0.81267 0.71033 0.07820 0.08621 0.07742 1.17422 0.81438 0.72300 0.69796 0.85780 0.93395 0.92296 0.12358 0.22655 0.21011 0.50423 0.22665 0.49707 0.20173 0.50904 0.20460 0.51029 0.27302 0.51054 0.25426 0.50884 0.25299 0.50894 0.26622 0.50929 0.26256 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 F F F F F F F O O N C C C C C C C H H H H H H H H -0.151452 -0.161382 -0.125204 -0.138581 -0.152493 -0.118639 -0.120376 -0.184020 -0.211431 0.147516 -0.543670 -0.054059 0.318944 0.185392 -0.384678 0.378907 -0.684503 0.269127 0.301203 0.286354 0.216690 0.235192 0.238177 0.224840 0.228145 0.00000 2.82369979e-01 -1.87638355e+00 -1.99757053e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7177 -4.7693 -0.0051 4.8230 -102.8668 -99.4382 -101.4762 -12.0559 -2.1085 -1.0727 -1.6064 1.8222 -0.2158 -12.0559 -2.1085 -1.0727 -35.0294 15.2334 -4.9490 -12.6373 -30.8133 -6.0825 -14.6487 4.2645 -0.4894 -1.7256 -3934.1847 -845.9797 -482.3752 -127.4355 -21.3702 -19.4873 -15.1313 -53.1979 -26.5553 -807.1554 -756.8083 -226.3866 -9.5709 -10.2486 -10.7020 0 -1174.3679762 3.131E-9 3.376E-5 -1.194306,1.3547651,-0.160459,-8.9632865,-1.567603,-0.797506 C01 [X(C7H8F7N1O2)] 0.28237 -1.8763835 -0.0019976 @ -0.000041970 -0.000047306 0.000024636 -0.000031425 -0.000043388 -0.000089620 0.000025301 -0.000020745 -0.000011381 0.000032609 -0.000012757 0.000031975 -0.000040564 0.000042338 -0.000023902 -0.000016526 -0.000019298 -0.000033905 0.000011767 -0.000002353 -0.000010815 0.000012506 0.000003589 -0.000003386 -0.000003918 -0.000020708 -0.000043394 -0.000022134 -0.000021127 0.000003694 -0.000062388 -0.000001221 -0.000016627 0.000104965 0.000023489 0.000012008 0.000050315 0.000098442 0.000115492 -0.000029142 0.000013680 -0.000053132 -0.000038999 0.000000309 0.000011828 0.000038950 -0.000017658 0.000080939 -0.000013907 0.000005267 -0.000013496 0.000013642 0.000010808 0.000005209 0.000003672 -0.000001289 0.000013807 -0.000010515 0.000001220 0.000012122 0.000001439 0.000002338 -0.000009444 0.000006831 0.000001856 -0.000005702 0.000005375 0.000009858 0.000003033 0.000000527 -0.000007620 -0.000005759 0.000003590 0.000002277 0.000005819 263.06922239999994 AuxInfo=1/0/N:17,15,11,12,13,14,16,1,2,3,4,5,6,7,10,8,9/E:(8,9)(10,11)(12,13,14)(16,17)/CRV:16.1,17.1/rA:25FFFFFFFO1O1NCCCCCCCHHHHHHHH/rB:;;;;;;;;s8s9;;s10s11;s1s2s11;s3s4s13;s12;s5s6s7s14;s15;s11;s11;s12;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000226092 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C7H8F7NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 263.06922239999994 0 1 AuxInfo=1/0/N:17,15,11,12,13,14,16,1,2,3,4,5,6,7,10,8,9/E:(8,9)(10,11)(12,13,14)(16,17)/CRV:16.1,17.1/rA:25FFFFFFFO1O1NCCCCCCCHHHHHHHH/rB:;;;;;;;;s8s9;;s10s11;s1s2s11;s3s4s13;s12;s5s6s7s14;s15;s11;s11;s12;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9552.inp" -scrdir="/scratch/" chk=000226092-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000226092 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 19 19 19 19 19 19 19 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 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 1 1 1 1 1 1 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000194 0.000048 0.035306 0.008975 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.829167e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1447.9027481891 186 440 186 68 68 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 25 25 25 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 0 263.06922239999994 AuxInfo=1/0/N:17,15,11,12,13,14,16,1,2,3,4,5,6,7,10,8,9/E:(8,9)(10,11)(12,13,14)(16,17)/CRV:16.1,17.1/rA:25FFFFFFFO1O1NCCCCCCCHHHHHHHH/rB:;;;;;;;;s8s9;;s10s11;s1s2s11;s3s4s13;s12;s5s6s7s14;s15;s11;s11;s12;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.285957 0.000000 2.615644 2.957041 0.000000 2.960620 3.642277 2.287474 0.000000 4.366928 3.235620 3.637874 2.936862 0.000000 4.272609 2.799511 2.763065 3.642656 2.272660 0.000000 4.831713 4.270058 2.874751 2.697864 2.269565 2.261463 0.000000 3.379686 4.469712 5.984007 5.666284 6.616390 7.108318 7.801843 0.000000 3.393353 4.768709 5.579639 4.433630 5.788443 6.836816 6.874692 2.281745 0.000000 2.935358 3.993138 5.379794 4.676203 5.609835 6.404162 6.864405 1.281811 1.286932 0.000000 2.417981 2.430482 3.811496 2.883374 3.083329 4.165070 4.545327 3.593391 2.860369 2.528164 0.000000 2.893657 2.987045 4.966025 4.317557 4.447490 5.336529 6.034311 2.418844 2.424410 1.546883 1.542801 0.000000 1.426300 1.438413 2.443603 2.421173 2.996155 3.204910 3.859502 4.019086 3.724349 3.269467 1.522735 2.551338 0.000000 2.400903 2.418666 1.409115 1.422388 2.451889 2.458951 2.435365 5.452954 4.775102 4.624712 2.632782 3.992812 1.570545 0.000000 4.420315 4.187695 6.300988 5.349553 4.970464 6.253929 6.876775 3.303717 3.077707 2.503200 2.553340 1.550568 3.878861 5.163731 0.000000 3.826861 2.922785 2.395940 2.411428 1.412992 1.393665 1.396381 6.660066 5.977495 5.776177 3.411372 4.817316 2.673578 1.571033 5.701123 0.000000 5.397228 5.272344 7.553947 6.756675 6.464385 7.586367 8.366372 3.263175 3.683073 2.983390 3.949823 2.596533 5.121289 6.531709 1.541621 7.147750 0.000000 3.356523 2.657664 4.224904 3.222396 2.396650 3.867565 4.284717 4.499907 3.756800 3.442793 1.102400 2.168298 2.146274 2.903006 2.610844 3.140752 4.118844 0.000000 2.736896 3.380270 4.019632 2.521938 3.449424 4.769763 4.635721 3.804055 2.381899 2.586808 1.104434 2.168169 2.160399 2.842591 2.963409 3.757269 4.332237 1.785468 0.000000 2.896068 2.588439 5.001356 4.849385 4.765635 5.230770 6.312935 2.429673 3.262269 2.110899 2.215257 1.102803 2.667109 4.220045 2.195865 4.996043 2.842758 2.734479 3.072839 0.000000 4.813799 4.033484 6.363975 5.514498 4.519523 5.831916 6.612437 4.206937 4.064629 3.446558 2.763659 2.143879 3.991978 5.169798 1.107244 5.407031 2.179165 2.394778 3.383083 2.506751 0.000000 4.780990 4.808415 6.518609 5.191407 5.005676 6.589174 6.851977 3.801595 2.869054 2.784684 2.725161 2.175379 4.216834 5.293448 1.106975 5.826366 2.189327 2.735659 2.730296 3.096727 1.782270 0.000000 5.480472 5.791329 7.815396 6.950572 7.093200 8.203547 8.840739 2.825161 3.239906 2.707588 4.313284 2.925874 5.454327 6.866462 2.206618 7.672502 1.103856 4.698264 4.492259 3.276621 3.110705 2.541745 0.000000 5.422340 5.095548 7.614089 7.142926 6.733776 7.559943 8.615442 3.252602 4.278527 3.307813 4.288996 2.839405 5.214155 6.711669 2.200587 7.314941 1.104961 4.481248 4.874334 2.639683 2.563933 3.115116 1.783800 0.000000 6.406810 6.118265 8.440520 7.511467 6.959361 8.249468 8.985822 4.338810 4.546385 4.009911 4.732024 3.538735 6.000935 7.334405 2.180609 7.800387 1.103942 4.701846 5.065475 3.826457 2.487327 2.541228 1.781939 1.786859 0.000000 C7H8F7NO2 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 0 263.06922239999994 AuxInfo=1/0/N:17,15,11,12,13,14,16,1,2,3,4,5,6,7,10,8,9/E:(8,9)(10,11)(12,13,14)(16,17)/CRV:16.1,17.1/rA:25FFFFFFFO1O1NCCCCCCCHHHHHHHH/rB:;;;;;;;;s8s9;;s10s11;s1s2s11;s3s4s13;s12;s5s6s7s14;s15;s11;s11;s12;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.8494227 0.2559965 0.2372950 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= 7021 NPrTT= 36966 LenC2= 6162 LenP2D= 20417. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.19D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 182 182 182 183 183 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1173.88719492360 -1174.04845186217 -0.161256938569 -1174.33546670930 -0.287014847130 -1174.31962640318 0.015840306118 -1174.29516926917 0.024457134010 -1174.36623361212 -0.071064342956 -1174.36786986818 -0.001636256060 -1174.36804731074 -0.000177442554 -1174.36806214315 -0.000014832408 -1174.36798759173 0.000074551415 -1174.36798764358 -0.000000051846 -1174.36798785412 -0.000000210543 -1174.36798783376 0.000000020360 -1174.36798790228 -0.000000068517 -1174.36798790614 -0.000000003862 -1174.36798790632 -0.000000000177 -1174.36798790634 -0.000000000025 -1174.36798791 17 1.169515607412e+03 -5.670785148901e+03 1.878998805393e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626568. IVT= 124924 IEndB= 124924 NGot= 402653184 MDV= 251296125 LenX= 251296125 LenY= 251261088 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= 17391 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154509300. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.03D-14 1.28D-09 XBig12= 1.76D+02 8.88D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.03D-14 1.28D-09 XBig12= 1.18D+02 3.01D+00. 75 vectors produced by pass 2 Test12= 1.03D-14 1.28D-09 XBig12= 4.91D-01 1.14D-01. 75 vectors produced by pass 3 Test12= 1.03D-14 1.28D-09 XBig12= 4.67D-04 2.15D-03. 61 vectors produced by pass 4 Test12= 1.03D-14 1.28D-09 XBig12= 7.19D-08 2.58D-05. 5 vectors produced by pass 5 Test12= 1.03D-14 1.28D-09 XBig12= 7.35D-12 3.28D-07. 3 vectors produced by pass 6 Test12= 1.03D-14 1.28D-09 XBig12= 2.78D-15 7.38D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 369 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 103.474 0.676 87.332 3.942 -0.157 88.583 145.029 -7.850 147.328 23.563 -4.030 218.782 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1169.800S Sat Dec 9 01:13:50 2017 -24.35934 -24.35599 -24.35470 -24.34668 -24.34411 -24.32743 -24.32570 -18.82121 -18.82089 -14.22172 -10.21150 -10.15386 -10.13312 -9.99830 -9.96841 -9.94300 -9.91093 -1.25012 -1.20799 -1.18139 -1.17084 -1.16801 -1.15233 -1.13176 -1.12866 -0.97638 -0.81839 -0.78847 -0.73776 -0.69769 -0.66884 -0.62626 -0.60286 -0.58183 -0.57987 -0.57388 -0.55460 -0.53850 -0.53522 -0.52551 -0.50143 -0.49299 -0.48953 -0.45933 -0.44692 -0.44092 -0.43790 -0.42960 -0.42594 -0.42202 -0.41482 -0.41205 -0.40602 -0.40167 -0.39834 -0.39402 -0.39207 -0.38839 -0.38450 -0.37358 -0.36868 -0.35571 -0.34469 -0.33534 -0.33129 -0.28764 -0.26827 -0.25704 -0.14222 -0.07410 -0.06720 -0.01195 0.00271 0.00784 0.02380 0.04650 0.06048 0.06558 0.08185 0.09150 0.09765 0.10190 0.11469 0.12020 0.12903 0.14695 0.15029 0.16104 0.16523 0.17001 0.17883 0.19249 0.20764 0.22527 0.23899 0.25016 0.25628 0.26098 0.27481 0.28321 0.30123 0.30917 0.31791 0.33109 0.33987 0.35223 0.37249 0.37795 0.41298 0.42030 0.44038 0.46027 0.47152 0.49719 0.52758 0.54914 0.58488 0.58872 0.61967 0.65498 0.67790 0.69318 0.70509 0.71920 0.72977 0.74642 0.74872 0.76959 0.78662 0.79682 0.81132 0.82670 0.85686 0.86053 0.90433 0.91284 0.92303 0.94105 0.96400 0.96951 0.98016 0.99764 1.02231 1.03647 1.03934 1.05170 1.05984 1.06916 1.08653 1.11377 1.11494 1.13867 1.16290 1.18840 1.21020 1.21829 1.25797 1.26362 1.30699 1.39618 1.60463 1.69507 1.79233 1.82155 1.88500 1.91651 2.00970 2.03954 2.09428 22.17255 22.32926 22.42377 22.47689 22.56109 22.60831 22.62226 31.23728 41.43860 41.52349 52.86858 52.88151 52.92259 52.95069 52.96439 52.97921 53.00426 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 F F F F F F F O O N C C C C C C C H H H H H H H H -0.151423 -0.161362 -0.125206 -0.138574 -0.152516 -0.118650 -0.120385 -0.184032 -0.211443 0.147601 -0.543318 -0.054502 0.318666 0.185460 -0.384471 0.378941 -0.684538 0.269086 0.301174 0.286476 0.216661 0.235180 0.238182 0.224847 0.228144 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 17 F F F F F F F O O N C C C C C C C -0.151423 -0.161362 -0.125206 -0.138574 -0.152516 -0.118650 -0.120385 -0.184032 -0.211443 0.147601 0.026942 0.231974 0.318666 0.185460 0.067370 0.378941 0.006635 0.00000 2.47915254e-01 1.87443075e+00 -1.60234889e-01 1.03473627e+02 6.76252690e-01 8.73322480e+01 3.94233793e+00 -1.56522931e-01 8.85829745e+01 -7.6656 -2.1439 -0.0010 -0.0004 0.0007 3.5689 18.2829 32.7982 47.1306 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 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 18.2235 32.7488 46.9782 60.1911 62.7774 77.8521 100.9738 131.2755 170.4165 190.4499 204.6534 224.6365 247.4248 256.9895 278.2045 290.6454 293.8538 310.2938 334.6880 383.5426 396.9890 406.5136 457.2309 484.4634 514.8853 557.6331 580.4327 598.1554 645.7416 671.5276 717.6058 767.8864 805.6436 871.2968 875.7721 910.7520 988.4351 1013.4093 1023.9548 1043.0839 1047.7067 1070.7284 1093.0702 1105.1868 1110.4386 1159.8800 1180.7556 1199.2290 1205.4730 1246.8649 1257.8237 1285.6649 1311.7813 1345.0338 1369.2197 1405.2510 1435.7642 1446.2135 1461.3946 1475.7985 1484.8831 2991.2091 2992.6505 3035.9112 3045.2781 3076.6613 3091.1435 3094.5193 3103.5294 8.6480 10.7760 5.7902 7.4773 11.1530 4.2180 4.1085 7.7484 2.9996 4.7082 15.9506 1.6272 11.0983 6.5486 8.0938 14.1235 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