Gaussian 09 GINC-KIMIK2063 CBGUSER 000289884 EM64L-G09RevD.01 13-Apr-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 152.1058 0 1 AuxInfo=1/0/N:10,9,8,7,6,11,12,5,4,3,1,2/E:(6,7)(11,12)/CRV:1.3,2.3/rA:26OOCCCCCCC3C3CCHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s4;s5s6;s4;s5;s8s9;s1;s2s11;s4;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5007.inp" -scrdir="/scratch/" chk=000289884.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 000289884 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 16 12 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 (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 R28 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 11 11 11 12 12 3 11 3 12 4 5 6 8 13 7 9 14 7 15 16 17 18 10 19 20 10 21 22 12 23 24 25 26 1.4401 1.4451 1.4325 1.446 1.5504 1.557 1.5495 1.5442 1.105 1.5519 1.5094 1.1022 1.5511 1.1005 1.1028 1.1027 1.1002 1.5071 1.1125 1.1062 1.3398 1.084 1.0874 1.5339 1.1015 1.1021 1.1018 1.1018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A51 A52 A53 A54 A55 A56 3 3 1 1 1 2 2 4 3 3 3 6 6 8 3 3 3 7 7 9 4 4 4 7 7 15 5 5 5 6 6 17 4 4 4 10 10 19 5 5 10 8 8 9 1 1 1 12 12 23 2 2 2 11 11 25 1 2 3 3 3 3 3 3 4 4 4 4 4 4 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 12 2 4 5 4 5 5 6 8 13 8 13 13 7 9 14 9 14 14 7 15 16 15 16 16 6 17 18 17 18 18 10 19 20 19 20 20 10 21 21 9 22 22 12 23 24 23 24 24 11 25 26 25 26 26 109.9707 109.8558 105.8817 110.5856 111.625 112.3272 114.7141 101.8211 101.9569 106.9877 112.2387 111.8425 112.1595 111.2137 101.0172 107.5838 112.9019 108.9637 112.8891 112.7392 106.4756 111.3406 110.3239 111.247 110.5289 106.972 105.6642 110.2643 111.4441 110.7047 111.623 107.1897 112.6903 108.7835 109.9886 108.3355 110.31 106.5165 120.7631 116.1913 123.0308 122.8479 114.9796 122.1506 105.2296 106.8871 105.1114 113.9529 114.341 110.4901 105.1541 104.8085 107.1211 114.5221 113.8625 110.5246 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 11 11 11 3 3 3 12 12 12 3 3 3 1 1 1 2 2 2 5 5 5 1 1 1 2 2 2 4 4 4 3 3 3 8 8 8 13 13 13 3 3 3 6 6 6 13 13 13 3 3 3 9 9 9 14 14 14 3 3 7 7 14 14 4 4 4 15 15 15 16 16 16 4 4 19 19 20 20 5 5 21 21 1 1 1 23 23 23 24 24 24 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 3 3 3 11 11 11 3 3 3 12 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 2 4 5 12 23 24 1 4 5 11 25 26 6 8 13 6 8 13 6 8 13 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 25494 LenC2= 4927 LenP2D= 17626. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.06D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00295 0.00804 0.00946 0.01279 0.01771 0.01784 0.01855 0.02295 0.02903 0.03763 0.04194 0.04422 0.04604 0.04758 0.04891 0.05009 0.05229 0.05492 0.05521 0.05774 0.06247 0.06492 0.06873 0.07018 0.07160 0.07946 0.08286 0.08511 0.09472 0.09803 0.09910 0.10104 0.10409 0.11144 0.11383 0.12135 0.12720 0.15269 0.16047 0.16776 0.18460 0.21272 0.21890 0.24421 0.25476 0.26049 0.26294 0.27755 0.28247 0.29071 0.31366 0.32062 0.32344 0.33054 0.33169 0.33343 0.33394 0.33429 0.33460 0.33490 0.33526 0.33600 0.33747 0.34453 0.35257 0.35601 0.36312 0.38430 0.39943 0.53952 1.00719 RFO step: Lambda=-4.90923245D-06. 1 2 0.00082095 0.00000073 0.00041380 0.00041380 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 R28 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 A51 A52 A53 A54 A55 A56 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 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 2.79856 2.79580 2.75860 2.78923 2.90745 2.94571 2.95258 2.93875 2.08379 2.95133 2.88308 2.08744 2.97712 2.08696 2.08521 2.08662 2.08540 2.87371 2.09620 2.09549 2.56901 2.07435 2.07594 2.95134 2.09153 2.08365 2.08140 2.09276 1.86279 1.85205 1.82503 1.92488 1.94315 1.96903 2.03181 1.77249 1.78577 1.88548 1.93089 1.95992 1.96651 1.92901 1.74837 1.90104 1.97134 1.91944 1.96452 1.94897 1.85281 1.92855 1.93257 1.94536 1.92478 1.88051 1.81318 1.92002 1.94845 1.92842 1.95907 1.89411 1.94852 1.91427 1.90680 1.90456 1.92726 1.86034 2.11336 2.06029 2.10899 2.13014 2.05291 2.09979 1.83352 1.92426 1.86689 1.94920 1.97473 1.91189 1.82738 1.86411 1.92463 1.98377 1.94745 1.91268 -0.56249 -2.68393 1.64550 0.27004 -1.83245 2.37319 0.63886 2.73094 -1.51284 -0.46220 -2.57129 1.63484 -1.28667 2.92570 0.81212 2.96295 0.89213 -1.22146 0.77510 -1.29572 2.87388 1.16334 -3.10629 -0.93019 -3.03066 -1.01711 1.15899 -0.88523 1.12832 -2.97877 -0.36794 -2.47972 1.72129 1.64949 -0.46229 -2.54447 -2.44176 1.72965 -0.35253 0.82854 -1.28468 2.96531 -1.12765 3.04231 1.00912 2.94329 0.83007 -1.20313 0.63921 -1.42518 2.75409 -1.36039 2.85841 0.75450 2.73767 0.67328 -1.43063 -0.54421 2.63254 1.35579 -1.75065 -2.73339 0.44336 -0.17440 1.88419 -2.28216 1.92651 -2.29808 -0.18124 -2.26871 -0.21012 1.90672 -0.18408 2.98596 1.93479 -1.17835 -2.30907 0.86097 0.04811 -3.12268 -3.12962 -0.01722 0.11388 2.14173 -1.96787 2.19981 -2.05552 0.11806 -1.91648 0.11138 2.28496 -0.00006 -0.00005 -0.00010 -0.00016 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00019 -0.00003 -0.00001 -0.00003 0.00001 -0.00001 -0.00008 0.00005 -0.00009 0.00008 0.00001 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00004 -0.00004 -0.00001 0.00002 -0.00001 -0.00010 0.00006 0.00000 -0.00003 0.00015 -0.00007 0.00003 -0.00009 0.00003 -0.00006 0.00011 -0.00002 -0.00010 -0.00010 -0.00009 -0.00005 0.00001 0.00006 0.00019 0.00012 0.00009 -0.00019 -0.00010 -0.00003 -0.00005 -0.00003 -0.00003 -0.00006 -0.00004 -0.00004 0.00000 0.00002 0.00002 -0.00007 -0.00007 -0.00006 0.00002 0.00001 0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00015 0.00003 0.00005 0.00015 0.00003 0.00005 0.00014 0.00002 0.00004 0.00043 -0.00022 0.00003 0.00034 -0.00013 -0.00001 0.00002 0.00011 -0.00004 -0.00010 0.00009 -0.00006 -0.00016 -0.00003 -0.00005 0.00006 -0.00006 -0.00018 0.00002 -0.00005 -0.00017 -0.00008 -0.00007 -0.00114 -0.00007 -0.00003 -0.00008 0.00002 -0.00344 -0.00137 -0.00061 0.00055 -0.00051 -0.00028 0.00090 -0.00005 0.00012 0.00000 0.00007 -0.00036 0.00002 0.00015 -0.00058 0.00041 0.00021 0.00001 -0.00017 0.00006 -0.00011 -0.00022 0.00026 -0.00011 0.00028 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-0.00092 -0.00111 -0.00087 2.79888 2.79587 2.75858 2.78937 2.90760 2.94559 2.95249 2.93882 2.08379 2.95130 2.88307 2.08743 2.97725 2.08695 2.08516 2.08664 2.08529 2.87369 2.09619 2.09546 2.56904 2.07433 2.07589 2.95115 2.09149 2.08363 2.08145 2.09265 1.86309 1.85275 1.82506 1.92490 1.94298 1.96904 2.03184 1.77258 1.78576 1.88549 1.93095 1.95979 1.96652 1.92906 1.74818 1.90108 1.97132 1.91941 1.96459 1.94908 1.85274 1.92851 1.93269 1.94525 1.92479 1.88061 1.81322 1.92001 1.94835 1.92844 1.95894 1.89430 1.94847 1.91425 1.90684 1.90466 1.92714 1.86040 2.11349 2.06040 2.10874 2.13010 2.05307 2.09966 1.83367 1.92406 1.86674 1.94931 1.97473 1.91196 1.82746 1.86399 1.92437 1.98358 1.94788 1.91271 -0.56126 -2.68272 1.64668 0.26997 -1.83264 2.37312 0.63703 2.72915 -1.51449 -0.46056 -2.56942 1.63689 -1.28663 2.92589 0.81219 2.96295 0.89228 -1.22142 0.77500 -1.29567 2.87382 1.16316 -3.10659 -0.93033 -3.03092 -1.01748 1.15878 -0.88541 1.12803 -2.97890 -0.36748 -2.47906 1.72178 1.64990 -0.46168 -2.54402 -2.44138 1.73022 -0.35212 0.82869 -1.28462 2.96529 -1.12744 3.04244 1.00917 2.94356 0.83026 -1.20302 0.63964 -1.42478 2.75434 -1.35989 2.85887 0.75481 2.73801 0.67358 -1.43048 -0.54398 2.63281 1.35580 -1.75060 -2.73325 0.44354 -0.17495 1.88365 -2.28253 1.92581 -2.29878 -0.18178 -2.26935 -0.21075 1.90624 -0.18429 2.98589 1.93458 -1.17842 -2.30922 0.86096 0.04811 -3.12282 -3.12966 -0.01740 0.11287 2.14053 -1.96883 2.19872 -2.05681 0.11702 -1.91740 0.11026 2.28409 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000189 0.000049 0.004719 0.000821 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.660839e-06 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 R28 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 11 11 11 12 12 3 11 3 12 4 5 6 8 13 7 9 14 7 15 16 17 18 10 19 20 10 21 22 12 23 24 25 26 1.4809 1.4795 1.4598 1.476 1.5386 1.5588 1.5624 1.5551 1.1027 1.5618 1.5257 1.1046 1.5754 1.1044 1.1034 1.1042 1.1035 1.5207 1.1093 1.1089 1.3595 1.0977 1.0985 1.5618 1.1068 1.1026 1.1014 1.1074 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 A51 A52 A53 A54 A55 A56 3 3 1 1 1 2 2 4 3 3 3 6 6 8 3 3 3 7 7 9 4 4 4 7 7 15 5 5 5 6 6 17 4 4 4 10 10 19 5 5 10 8 8 9 1 1 1 12 12 23 2 2 2 11 11 25 1 2 3 3 3 3 3 3 4 4 4 4 4 4 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 12 2 4 5 4 5 5 6 8 13 8 13 13 7 9 14 9 14 14 7 15 16 15 16 16 6 17 18 17 18 18 10 19 20 19 20 20 10 21 21 9 22 22 12 23 24 23 24 24 11 25 26 25 26 26 106.73 106.1144 104.5668 110.2878 111.3341 112.8173 116.414 101.5562 102.3169 108.0298 110.6316 112.2954 112.6728 110.5243 100.1743 108.9214 112.9492 109.976 112.5589 111.6678 106.158 110.4978 110.7284 111.461 110.282 107.7453 103.8877 110.0093 111.6379 110.4905 112.2466 108.5248 111.6417 109.6798 109.2516 109.1234 110.4238 106.5895 121.0866 118.0459 120.8363 122.0482 117.6228 120.3088 105.0527 110.2518 106.9651 111.6807 113.1438 109.543 104.7013 106.8054 110.2732 113.6618 111.5808 109.5884 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 11 11 11 3 3 3 12 12 12 3 3 3 1 1 1 2 2 2 5 5 5 1 1 1 2 2 2 4 4 4 3 3 3 8 8 8 13 13 13 3 3 3 6 6 6 13 13 13 3 3 3 9 9 9 14 14 14 3 3 7 7 14 14 4 4 4 15 15 15 16 16 16 4 4 19 19 20 20 5 5 21 21 1 1 1 23 23 23 24 24 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 3 3 3 11 11 11 3 3 3 12 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 2 4 5 12 23 24 1 4 5 11 25 26 6 8 13 6 8 13 6 8 13 7 9 14 7 9 14 7 9 14 7 15 16 7 15 16 7 15 16 10 19 20 10 19 20 10 19 20 6 17 18 6 17 18 6 17 18 10 21 10 21 10 21 5 17 18 5 17 18 5 17 18 9 22 9 22 9 22 8 22 8 22 2 25 26 2 25 26 2 25 -32.2281 -153.7777 94.28 15.4722 -104.9916 135.974 36.6041 156.4715 -86.6793 -26.482 -147.3241 93.6695 -73.7206 167.6305 46.5308 169.7643 51.1154 -69.9843 44.41 -74.239 164.6614 66.6545 -177.9776 -53.2962 -173.6438 -58.2758 66.4055 -50.7202 64.6478 -170.6709 -21.0813 -142.0772 98.6227 94.5088 -26.4871 -145.7872 -139.9025 99.1016 -20.1985 47.472 -73.607 169.8996 -64.6094 174.3115 57.8181 168.6383 47.5593 -68.9341 36.6238 -81.657 157.7979 -77.9444 163.7748 43.2297 156.857 38.5761 -81.9689 -31.181 150.8333 77.6811 -100.3046 -156.6117 25.4026 -9.9924 107.9562 -130.7579 110.381 -131.6704 -10.3845 -129.9874 -12.0388 109.2471 -10.5467 171.0832 110.8554 -67.5147 -132.2999 49.33 2.7565 -178.9163 -179.314 -0.9868 6.525 122.7124 -112.7504 126.04 -117.7726 6.7646 -109.806 6.3813 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 0 152.1058 AuxInfo=1/0/N:10,9,8,7,6,11,12,5,4,3,1,2/E:(6,7)(11,12)/CRV:1.3,2.3/rA:26OOCCCCCCC3C3CCHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s4;s5s6;s4;s5;s8s9;s1;s2s11;s4;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.292401 0.000000 1.440122 1.432505 0.000000 2.459192 2.478527 1.550358 0.000000 2.480127 2.518232 1.557033 2.411843 0.000000 2.944293 3.716420 2.408285 1.549470 2.472684 0.000000 2.913038 3.729768 2.399216 2.483962 1.551883 1.551117 0.000000 3.766206 2.811253 2.487414 1.544235 2.930256 2.562419 3.283214 0.000000 3.764134 2.897370 2.474363 2.850518 1.509362 3.120342 2.491766 2.501381 0.000000 4.215762 3.026466 2.792887 2.539955 2.478331 3.122314 3.141486 1.507062 1.339841 0.000000 1.445134 2.367163 2.363042 3.624388 3.372410 4.352767 4.180352 4.696541 4.520888 5.033339 0.000000 2.367704 1.445967 2.355840 3.640660 3.370804 4.731187 4.580304 4.230914 4.052064 4.415883 1.533943 0.000000 2.658361 2.879002 2.218387 1.104963 3.406802 2.216612 3.397851 2.200105 3.920047 3.486923 3.703860 3.831130 0.000000 2.719270 2.922099 2.230431 3.413092 1.102177 3.419563 2.225688 3.975650 2.186101 3.378625 3.266090 3.351082 4.316489 0.000000 4.026787 4.509534 3.330822 2.202988 3.210965 1.100536 2.203267 2.644418 3.436633 3.172418 5.415190 5.664257 2.797810 4.207458 0.000000 2.973130 4.293678 2.954767 2.191782 3.251667 1.102766 2.195848 3.463864 4.144993 4.194169 4.406675 5.086884 2.391485 4.035427 1.770820 0.000000 2.853329 4.246685 2.882561 3.201718 2.193128 2.198062 1.102738 4.258632 3.424702 4.198194 4.069985 4.799855 3.923852 2.430036 2.957790 2.329107 0.000000 3.999608 4.567200 3.351107 3.279001 2.206168 2.207735 1.100193 3.707280 2.608060 3.266185 5.217975 5.504233 4.247870 2.763669 2.356363 2.913918 1.773009 0.000000 4.063396 2.628874 2.850199 2.174534 3.613974 3.511132 4.232243 1.112481 3.157641 2.136280 4.715589 3.988865 2.444547 4.547246 3.686434 4.285933 5.139299 4.746676 0.000000 4.617290 3.895421 3.453689 2.185450 3.780056 2.781852 3.762659 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3.911835 3.548982 3.518943 4.066148 4.195211 2.251316 2.135944 1.098538 6.094450 5.310690 4.409969 4.300779 3.809735 5.142060 5.265621 4.192650 2.644628 2.559452 2.476575 0.000000 2.132471 3.213107 3.015051 4.425118 3.400756 4.810528 4.113279 5.504582 4.721810 5.564442 1.106789 2.222911 4.712329 2.877654 5.866457 4.939994 3.681766 5.016454 5.680794 6.476736 5.232271 6.567911 0.000000 2.087249 3.108506 3.199442 4.298608 4.266943 5.021188 4.884049 5.452798 5.488754 5.957370 1.102621 2.237994 4.155341 4.150340 6.093421 4.965455 4.547420 5.941362 5.396377 6.355499 6.233283 6.970774 1.804776 0.000000 3.212419 2.081292 3.225873 4.396034 4.252259 5.593186 5.464208 4.882208 4.881056 5.161526 2.243452 1.101430 4.440034 4.172258 6.481796 5.966976 5.579581 6.401541 4.452897 5.921635 5.505452 5.944852 2.977193 2.439808 0.000000 3.126964 2.130200 2.891754 4.351501 3.231930 5.227352 4.625124 4.776348 3.853710 4.548281 2.222143 1.107440 4.808649 2.798917 6.084379 5.774120 4.754411 5.392207 4.652415 5.880500 4.219894 5.324412 2.381099 3.037791 1.804841 0.000000 1.5836301 0.9129321 0.8027419 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= 148 148 148 148 148 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 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= 5050 NPrTT= 25494 LenC2= 4925 LenP2D= 17609. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.06D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 148 148 148 148 148 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -538.936798514308 -538.997534370145 -0.060735855837 -539.149326952309 -0.151792582164 -539.150374323978 -0.001047371669 -539.153311836375 -0.002937512397 -539.153374100296 -0.000062263921 -539.153392616466 -0.000018516170 -539.153395311881 -0.000002695415 -539.153496804754 -0.000101492873 -539.153497229694 -0.000000424940 -539.153497209473 0.000000020221 -539.153497246855 -0.000000037382 -539.153497248122 -0.000000001268 -539.153497248186 -0.000000000063 -539.153497248193 -0.000000000007 -539.153497248193 0.000000000000 -539.153497248 16 5.369852141719e+02 -2.810550033965e+03 9.581950498600e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 402653184 MDV= 341775244 LenX= 341775244 LenY= 341752899 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.25216487e-01 6.11925860e-02 1.99544594e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007027270 -0.021429448 -0.009476429 0.011510641 0.015022196 -0.009950776 0.013786176 -0.003658635 0.000024895 0.000692086 -0.001246255 0.003850965 -0.001120896 -0.002021209 -0.005923768 0.001131784 -0.003125913 -0.008212471 -0.001741249 -0.009410356 0.010746109 -0.003685907 0.004600976 -0.008554371 -0.005860432 -0.005228809 0.013172695 0.008156917 0.006712714 -0.012190407 -0.010833918 -0.010365223 0.001166438 -0.004818833 0.013554306 0.002524313 -0.001384254 0.001665558 0.002371220 -0.000884145 0.000650612 0.000276839 0.002419283 0.001037425 -0.001765449 -0.000819775 -0.000789130 0.000108753 -0.001575509 -0.001274832 -0.000018526 0.001748464 0.000591881 0.001851862 0.001533679 -0.000535528 0.000044644 0.001034916 -0.000538661 -0.001497212 0.005572670 0.005104929 0.006770082 0.005158113 0.005424038 0.004076020 -0.007197415 0.003579213 0.002710890 -0.005814062 0.003071385 0.002343403 -0.006563569 -0.000722839 0.002627260 -0.007472035 -0.000668393 0.002923023 0.021429448 0.006300646 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -539.161928359860 -539.161997391301 -0.000069031441 -539.161996626980 0.000000764321 -539.161998009035 -0.000001382055 -539.162040380521 -0.000042371486 -539.162040720904 -0.000000340382 -539.162040614533 0.000000106371 -539.162040844563 -0.000000230030 -539.162040852421 -0.000000007858 -539.162040852530 -0.000000000109 -539.162040852564 -0.000000000034 -539.162040852581 -0.000000000017 -539.162040853 12 5.364699191115e+02 -2.797945350758e+03 9.521989635577e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 402653184 MDV= 341775244 LenX= 341775244 LenY= 341752899 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= 11026 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 O O O O O O O O O O O O O O O O O O O O O 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 -18.766101 -18.763004 -9.989330 -9.950263 -9.949292 -9.900444 -9.897071 -9.891049 -9.890740 -9.890260 -9.886347 -9.884531 -0.980661 -0.892276 -0.779167 -0.691729 -0.681035 -0.671377 -0.602402 -0.572116 -0.565908 -0.519732 -0.499646 -0.466077 -0.444983 -0.434870 -0.421008 -0.408795 -0.389750 -0.379794 -0.371612 -0.357100 -0.350860 -0.344798 -0.331557 -0.297614 -0.295077 -0.290582 -0.286456 -0.275753 -0.272366 -0.266962 -0.212880 -0.207987 -0.193764 -0.011099 0.031826 0.067138 0.089362 0.103243 0.107232 0.115846 0.120233 0.122052 0.134677 0.137280 0.143015 0.145628 0.158062 0.161215 0.172598 0.177063 0.187995 0.202463 0.206481 0.211706 0.224899 0.232248 0.242601 0.244525 0.247558 0.256085 0.262552 0.286264 0.287578 0.301055 0.307577 0.317629 0.324454 0.330142 0.335977 0.347370 0.348688 0.377431 0.391298 0.402674 0.413166 0.426297 0.427572 0.440557 0.443588 0.455935 0.460486 0.481115 0.492260 0.517117 0.528593 0.556242 0.566752 0.594798 0.625916 0.647594 0.672582 0.748379 0.760566 0.792155 0.876116 0.887473 0.891162 0.899215 0.922391 0.935774 0.942163 0.958710 0.994066 1.012662 1.042298 1.063383 1.073743 1.089668 1.096781 1.104330 1.135808 1.162010 1.183886 1.195001 1.226626 1.231522 1.273226 1.278096 1.342106 1.413634 1.449529 1.537223 1.764761 1.856938 22.387686 22.493699 22.547169 22.581661 22.604153 22.614576 22.654708 22.673812 22.709394 22.731566 41.567923 41.620676 29.116370 29.116773 15.960026 15.958536 15.958706 15.956751 15.957021 15.956362 15.957094 15.957108 15.957907 15.958189 2.256435 2.769500 1.366501 1.576224 1.458922 1.517723 1.631675 1.465113 1.638459 1.565596 1.324415 1.376136 1.170662 1.126560 1.320160 1.476123 1.147107 1.307108 1.193414 1.216599 1.275524 1.241734 1.365297 1.495498 1.742864 1.313835 1.464345 1.366950 1.882863 1.666837 1.952399 2.085545 1.665997 1.378260 1.889138 1.958243 1.261877 1.470180 1.194193 1.103829 1.197677 1.179384 1.443106 1.251413 1.377801 1.409171 1.395904 1.683752 1.563995 1.772227 1.592261 1.406169 1.348952 1.548277 1.530883 1.562543 1.179980 1.308191 1.627539 1.263203 1.543291 1.595537 1.409122 1.619111 1.622259 1.696309 1.418809 1.506852 1.942219 1.724161 1.715547 2.020697 1.772857 1.781406 2.021309 1.707054 2.149744 1.825291 2.116725 2.567438 2.282492 1.797946 2.313631 2.150338 1.749018 1.723263 1.819417 2.159302 1.957608 2.197723 2.662142 2.312296 1.845952 2.333831 2.852902 2.930119 2.882362 2.750319 2.954582 2.835055 2.826215 2.959526 2.954143 2.953249 2.868793 2.794066 2.764976 2.952559 2.807570 3.039635 2.704798 2.696286 2.925266 2.843667 2.942496 2.912930 2.778381 2.919016 2.822454 3.002039 2.978699 3.020896 5.268739 5.573154 57.409211 57.406752 57.406129 57.383225 57.410650 57.405575 57.392886 57.393750 57.384765 57.385756 105.847429 105.835672 5.364699191115D+02 PT1520.900S 2018-04-13T01:26:00.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O C C C C C C C C C C H H H H H H H H H H H H H H -0.280084 -0.269445 0.291008 -0.199200 -0.250431 -0.439525 -0.443446 -0.466573 -0.194647 -0.202182 -0.335068 -0.333651 0.240853 0.235749 0.205367 0.236088 0.237855 0.214020 0.230694 0.210217 0.223076 0.203196 0.216135 0.226031 0.227512 0.216451 0.00000 -9.90044 -9.89707 -9.89105 -9.89074 -9.89026 -9.88635 -9.88453 -0.98066 -0.89228 -0.77917 -0.69173 -0.68103 -0.67138 -0.60240 -0.57212 -0.56591 -0.51973 -0.49965 -0.46608 -0.44498 -0.43487 -0.42101 -0.40880 -0.38975 -0.37979 -0.37161 -0.35710 -0.35086 -0.34480 -0.33156 -0.29761 -0.29508 -0.29058 -0.28646 -0.27575 -0.27237 -0.26696 -0.21288 -0.20799 -0.19376 -0.01110 0.03183 0.06714 0.08936 0.10324 0.10723 0.11585 0.12023 0.12205 0.13468 0.13728 0.14301 0.14563 0.15806 0.16122 0.17260 0.17706 0.18800 0.20246 0.20648 0.21171 0.22490 0.23225 0.24260 0.24453 0.24756 0.25609 0.26255 0.28626 0.28758 0.30105 0.30758 0.31763 0.32445 0.33014 0.33598 0.34737 0.34869 0.37743 0.39130 0.40267 0.41317 0.42630 0.42757 0.44056 0.44359 0.45594 0.46049 0.48112 0.49226 0.51712 0.52859 0.55624 0.56675 0.59480 0.62592 0.64759 0.67258 0.74838 0.76057 0.79216 0.87612 0.88747 0.89116 0.89922 0.92239 0.93577 0.94216 0.95871 0.99407 1.01266 1.04230 1.06338 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0.07171 -0.52982 0.77226 -0.10287 0.16695 -0.29982 -0.20707 -0.51743 -0.19900 0.03425 -0.05916 0.23482 -0.00509 -0.13410 -0.05695 -0.13185 0.00723 0.00084 -0.01501 0.00302 -0.01917 -0.01253 0.00659 0.03665 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13243 0.85926 0.94625 0.93598 0.94526 1.15138 1.30216 0.16980 0.39833 0.44380 1.13241 0.85926 0.94635 0.93465 1.01491 1.10377 1.28671 0.22698 0.34180 0.42238 1.17467 0.81371 0.76192 0.46577 0.81463 0.67492 0.93275 -0.03855 0.03913 0.07458 1.17432 0.81403 0.72274 0.60742 0.86039 0.85894 0.90253 0.04757 0.04708 0.17262 1.17432 0.81404 0.72405 0.61507 0.87322 0.86569 0.89058 0.10211 0.04027 0.13827 1.17432 0.81424 0.72398 0.62853 0.91146 0.88565 0.85173 0.16842 0.16615 0.10814 1.17435 0.81417 0.72670 0.63402 0.91391 0.86915 0.85670 0.18374 0.14359 0.11784 1.17428 0.81420 0.72554 0.65843 0.89559 0.88954 0.88459 0.15613 0.14701 0.12965 1.17445 0.81412 0.75195 0.50539 0.82023 0.82717 0.93541 0.12908 0.13033 0.10547 1.17445 0.81419 0.75279 0.51557 0.84420 0.83983 0.89485 0.17798 0.17858 0.00362 1.17443 0.81417 0.74741 0.60439 0.79683 0.84899 0.93731 0.11170 0.09496 0.19266 1.17442 0.81415 0.74778 0.61055 0.75620 0.90248 0.92628 0.09661 0.12195 0.18442 0.51569 0.23876 0.51767 0.25231 0.51531 0.27575 0.51539 0.25332 0.51460 0.24668 0.51486 0.27664 0.50833 0.25378 0.51201 0.27737 0.51611 0.26852 0.51548 0.28452 0.51607 0.27687 0.51642 0.25686 0.51611 0.25290 0.51597 0.27395 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O C C C C C C C C C C H H H H H H H H H H H H H H -0.284655 -0.269214 0.286471 -0.207649 -0.237622 -0.432616 -0.434168 -0.474955 -0.193595 -0.196074 -0.322847 -0.334849 0.245545 0.230022 0.208946 0.231292 0.238726 0.208505 0.237889 0.210622 0.215366 0.200000 0.207063 0.226723 0.230989 0.210084 0.00000 -3.69609222e-01 4.50522396e-02 4.50763489e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9395 0.1145 1.1457 1.4861 -62.6616 -75.3649 -69.0222 -1.1316 -3.4582 -0.2550 6.3546 -6.3487 -0.0059 -1.1316 -3.4582 -0.2550 -32.4320 1.9005 23.2121 4.3369 11.5136 7.7408 0.9979 2.4639 7.8051 0.9142 -1142.8955 -622.0081 -419.7901 1.4725 26.5906 3.6414 -1.8970 27.8603 5.3472 -293.4624 -270.6980 -173.2640 -2.2248 6.4044 4.4829 0 -539.1620409 5.769E-9 1.06E-4 4.724505,-4.7200924,-0.0044126,-0.8412858,-2.5710949,-0.1895695 C01 [X(C10H14O2)] -0.3696092 0.0450522 0.4507635 @ 0.000071941 0.000091492 -0.000209665 -0.000216190 -0.000059514 -0.000408856 -0.000225223 0.000030961 0.000320867 0.000023880 -0.000061409 -0.000017663 0.000053339 0.000058712 0.000029504 0.000003392 -0.000000236 -0.000009866 0.000011713 -0.000016698 0.000016963 -0.000005339 0.000000829 -0.000005188 -0.000036183 -0.000037443 0.000000872 0.000048844 0.000018859 -0.000031552 -0.000044675 -0.000159052 -0.000097567 0.000397003 0.000076240 0.000402232 -0.000010100 -0.000012790 0.000008944 -0.000038841 0.000014738 -0.000007080 -0.000002564 0.000010603 0.000014588 0.000002725 0.000001300 0.000020586 -0.000014028 0.000015193 0.000011064 -0.000014995 0.000031223 -0.000012083 -0.000006640 -0.000019946 -0.000011228 -0.000002054 -0.000016711 0.000004866 0.000028016 0.000034066 -0.000021588 -0.000011185 0.000001025 0.000000466 -0.000157280 0.000064198 -0.000034932 0.000060505 -0.000120703 -0.000011661 0.000020936 0.000017136 0.000057230 0.000063002 0.000037926 -0.000009252 152.1058 AuxInfo=1/0/N:10,9,8,7,6,11,12,5,4,3,1,2/E:(6,7)(11,12)/CRV:1.3,2.3/rA:26OOCCCCCCC3C3CCHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s4;s5s6;s4;s5;s8s9;s1;s2s11;s4;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000289884 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:10,9,8,7,6,11,12,5,4,3,1,2/E:(6,7)(11,12)/CRV:1.3,2.3/rA:26OOCCCCCCC3C3CCHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s4;s5s6;s4;s5;s8s9;s1;s2s11;s4;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5633.inp" -scrdir="/scratch/" chk=000289884-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 000289884 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 16 12 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 (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| 0.000505 0.000139 0.127479 0.033882 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.797551e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 770.1144227473 148 344 148 45 45 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:10,9,8,7,6,11,12,5,4,3,1,2/E:(6,7)(11,12)/CRV:1.3,2.3/rA:26OOCCCCCCC3C3CCHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s4;s5s6;s4;s5;s8s9;s1;s2s11;s4;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.326281 0.000000 1.480932 1.459788 0.000000 2.477979 2.498015 1.538556 0.000000 2.510517 2.566201 1.558801 2.399565 0.000000 2.959848 3.758560 2.415358 1.562438 2.470270 0.000000 2.866807 3.773289 2.393552 2.508623 1.561779 1.575424 0.000000 3.814052 2.861187 2.503328 1.555120 2.954855 2.589062 3.378588 0.000000 3.832102 3.018874 2.509951 2.840756 1.525660 3.088045 2.528795 2.520845 0.000000 4.296175 3.151381 2.839363 2.544657 2.513483 3.110085 3.225618 1.520704 1.359460 0.000000 1.479474 2.405777 2.375586 3.703177 3.247007 4.370002 4.018778 4.784783 4.479460 5.079491 0.000000 2.414164 1.475998 2.346407 3.713639 3.209184 4.744407 4.441365 4.310703 3.974654 4.441774 1.561784 0.000000 2.641698 2.853233 2.186017 1.102692 3.384061 2.232797 3.400817 2.199267 3.910704 3.491352 3.835845 3.967152 0.000000 2.766314 2.939926 2.234464 3.407697 1.104623 3.440308 2.232267 3.988391 2.189137 3.398348 3.061223 3.079379 4.299679 0.000000 4.041786 4.526970 3.311958 2.206650 3.159635 1.104373 2.230408 2.631208 3.315856 3.068403 5.426975 5.656082 2.841692 4.176209 0.000000 3.027966 4.354628 2.998914 2.208898 3.290687 1.103445 2.214667 3.472468 4.138651 4.185182 4.503642 5.175180 2.405089 4.116840 1.783273 0.000000 2.690795 4.196443 2.806171 3.165992 2.199669 2.217899 1.104190 4.303507 3.470580 4.266438 3.771867 4.552804 3.846791 2.459220 3.022872 2.354469 0.000000 3.957015 4.654579 3.369921 3.345477 2.219914 2.239686 1.103548 3.877638 2.676659 3.415374 5.032598 5.356083 4.296251 2.743060 2.404447 2.907848 1.792021 0.000000 4.108364 2.651852 2.855213 2.193336 3.617871 3.541665 4.303863 1.109262 3.174040 2.155980 4.839528 4.114699 2.462148 4.529536 3.689359 4.307759 5.146497 4.893358 0.000000 4.646228 3.935858 3.463719 2.187506 3.818528 2.809159 3.882815 1.108885 3.306240 2.172340 5.751119 5.383155 2.590187 4.899709 2.446218 3.586325 4.830576 4.217342 1.778334 0.000000 4.697643 3.850000 3.477966 3.933566 2.259959 4.026282 3.199072 3.525206 1.097700 2.140775 5.169660 4.595054 5.007156 2.489242 4.159547 5.063291 4.054175 3.050224 4.111585 4.223489 0.000000 5.380466 4.032318 3.911835 3.548982 3.518943 4.066149 4.195211 2.251316 2.135944 1.098538 6.094451 5.310691 4.409969 4.300779 3.809736 5.142061 5.265622 4.192651 2.644629 2.559452 2.476576 0.000000 2.132472 3.213107 3.015052 4.425119 3.400756 4.810528 4.113279 5.504582 4.721809 5.564442 1.106790 2.222911 4.712329 2.877654 5.866457 4.939994 3.681766 5.016453 5.680794 6.476736 5.232271 6.567912 0.000000 2.087249 3.108506 3.199442 4.298607 4.266943 5.021187 4.884049 5.452798 5.488753 5.957370 1.102621 2.237994 4.155340 4.150339 6.093421 4.965455 4.547420 5.941361 5.396377 6.355498 6.233283 6.970774 1.804776 0.000000 3.212419 2.081292 3.225873 4.396034 4.252259 5.593185 5.464208 4.882207 4.881056 5.161526 2.243452 1.101430 4.440033 4.172258 6.481795 5.966976 5.579582 6.401541 4.452897 5.921634 5.505453 5.944852 2.977194 2.439808 0.000000 3.126965 2.130199 2.891754 4.351501 3.231930 5.227351 4.625125 4.776348 3.853710 4.548281 2.222143 1.107440 4.808648 2.798917 6.084379 5.774120 4.754412 5.392207 4.652415 5.880499 4.219894 5.324412 2.381100 3.037791 1.804841 0.000000 C10H14O2 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 0 152.1058 AuxInfo=1/0/N:10,9,8,7,6,11,12,5,4,3,1,2/E:(6,7)(11,12)/CRV:1.3,2.3/rA:26OOCCCCCCC3C3CCHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s4;s5s6;s4;s5;s8s9;s1;s2s11;s4;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5836301 0.9129321 0.8027419 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= 5050 NPrTT= 25494 LenC2= 4925 LenP2D= 17609. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.06D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 148 148 148 148 148 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -538.960703916675 -539.016484285873 -0.055780369198 -539.157013767525 -0.140529481652 -539.158072596057 -0.001058828532 -539.162055742324 -0.003983146268 -539.162126268208 -0.000070525884 -539.162135899005 -0.000009630797 -539.162136854839 -0.000000955834 -539.162036981429 0.000099873411 -539.162037370268 -0.000000388839 -539.162037216314 0.000000153954 -539.162037468183 -0.000000251868 -539.162037472975 -0.000000004793 -539.162037473173 -0.000000000198 -539.162037473186 -0.000000000013 -539.162037473187 -0.000000000002 -539.162037473 16 5.364699851822e+02 -2.797945464492e+03 9.521990190894e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532089. IVT= 86338 IEndB= 86338 NGot= 402653184 MDV= 341774996 LenX= 341774996 LenY= 341752651 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62453405. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.72D-15 1.23D-09 XBig12= 1.04D+02 3.63D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.72D-15 1.23D-09 XBig12= 1.69D+01 8.94D-01. 78 vectors produced by pass 2 Test12= 5.72D-15 1.23D-09 XBig12= 4.47D-02 2.11D-02. 78 vectors produced by pass 3 Test12= 5.72D-15 1.23D-09 XBig12= 1.55D-05 4.17D-04. 41 vectors produced by pass 4 Test12= 5.72D-15 1.23D-09 XBig12= 7.36D-10 2.33D-06. 3 vectors produced by pass 5 Test12= 5.72D-15 1.23D-09 XBig12= 4.00D-14 1.79D-08. 1 vectors produced by pass 6 Test12= 5.72D-15 1.23D-09 XBig12= 9.87D-17 1.34D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 357 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 112.890 4.209 97.704 5.463 2.681 96.794 171.777 13.918 163.979 18.051 12.486 173.693 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1063.500S 2018-04-13T01:30:33.000+02:00 -18.76609 -18.76300 -9.98933 -9.95027 -9.94930 -9.90044 -9.89707 -9.89104 -9.89073 -9.89025 -9.88635 -9.88454 -0.98066 -0.89228 -0.77917 -0.69173 -0.68103 -0.67138 -0.60240 -0.57211 -0.56591 -0.51973 -0.49965 -0.46608 -0.44498 -0.43488 -0.42101 -0.40880 -0.38975 -0.37979 -0.37161 -0.35710 -0.35086 -0.34479 -0.33156 -0.29761 -0.29508 -0.29058 -0.28645 -0.27575 -0.27237 -0.26696 -0.21288 -0.20799 -0.19376 -0.01108 0.03182 0.06714 0.08936 0.10324 0.10723 0.11585 0.12023 0.12205 0.13468 0.13728 0.14302 0.14562 0.15806 0.16121 0.17260 0.17707 0.18799 0.20247 0.20648 0.21171 0.22489 0.23226 0.24260 0.24453 0.24756 0.25609 0.26255 0.28626 0.28756 0.30107 0.30758 0.31762 0.32447 0.33013 0.33598 0.34738 0.34869 0.37743 0.39129 0.40267 0.41318 0.42631 0.42757 0.44053 0.44360 0.45593 0.46048 0.48113 0.49227 0.51714 0.52860 0.55626 0.56678 0.59480 0.62592 0.64761 0.67259 0.74838 0.76058 0.79215 0.87611 0.88747 0.89116 0.89920 0.92239 0.93577 0.94216 0.95872 0.99406 1.01265 1.04229 1.06338 1.07374 1.08965 1.09678 1.10434 1.13581 1.16201 1.18388 1.19499 1.22661 1.23153 1.27323 1.27811 1.34211 1.41364 1.44953 1.53722 1.76474 1.85693 22.38769 22.49369 22.54717 22.58165 22.60415 22.61457 22.65471 22.67382 22.70940 22.73158 41.56793 41.62068 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O C C C C C C C C C C H H H H H H H H H H H H H H -0.284637 -0.269182 0.286340 -0.207435 -0.237561 -0.432716 -0.434173 -0.474945 -0.193520 -0.196092 -0.322933 -0.334923 0.245497 0.229992 0.208970 0.231300 0.238727 0.208515 0.237868 0.210602 0.215333 0.199996 0.207095 0.226762 0.231001 0.210118 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.284637 -0.269182 0.286340 0.038062 -0.007569 0.007554 0.013069 -0.026475 0.021814 0.003904 0.110924 0.106196 0.00000 3.98934297e-01 -3.36718136e-02 4.26350868e-01 1.12889501e+02 4.20875579e+00 9.77038714e+01 5.46312026e+00 2.68130643e+00 9.67943579e+01 -79.2056 -19.7157 -14.2917 -0.0011 -0.0006 -0.0005 4.5015 111.8603 133.0766 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -78.9644 111.7925 133.0270 157.2605 204.7923 264.1824 292.5908 390.4284 430.6011 447.1063 474.2365 527.4850 658.2316 680.1543 691.1788 725.3468 731.2864 781.4662 828.0272 838.4431 867.3544 886.9952 892.6770 914.3390 922.1106 958.7517 966.2968 973.6057 984.4929 1000.5933 1017.2148 1034.4653 1070.7275 1084.4414 1109.4165 1125.9234 1154.4063 1164.0134 1176.8593 1185.4839 1188.1362 1221.1842 1224.2678 1246.8795 1279.0492 1293.2875 1304.1072 1309.6437 1319.5482 1325.6352 1349.4136 1369.7119 1446.9391 1458.4793 1477.1262 1482.0043 1492.5691 1660.0948 2966.5861 2982.0880 2997.4645 3008.0998 3011.5031 3018.8974 3035.9485 3056.9178 3064.8269 3068.2306 3088.7400 3091.6157 3100.5780 3133.0423 1.8747 3.1251 2.8906 2.3876 6.5101 2.5704 2.4061 4.6844 3.2931 2.9972 4.1455 3.6066 2.5096 2.8921 5.2359 3.4003 3.5092 1.7394 1.2886 2.0386 2.3439 3.8167 3.0340 3.4304 2.2077 1.3471 3.8534 7.1109 2.7082 2.5158 2.5916 1.9134 2.4591 1.8752 1.5982 1.6457 1.1230 1.1518 1.3226 1.1590 1.1502 1.2865 1.7414 1.5282 1.5881 1.4530 1.4512 1.2518 1.3238 1.6243 1.6946 1.6294 1.0889 1.0815 1.0934 1.0869 1.0880 6.5717 1.0596 1.0644 1.0643 1.0616 1.0967 1.0650 1.0836 1.0927 1.1014 1.0995 1.1051 1.1032 1.0845 1.1007 0.0069 0.0230 0.0301 0.0348 0.1609 0.1057 0.1214 0.4207 0.3598 0.3530 0.5493 0.5912 0.6406 0.7883 1.4737 1.0540 1.1057 0.6259 0.5205 0.8444 1.0389 1.7692 1.4245 1.6897 1.1060 0.7296 2.1199 3.9714 1.5465 1.4840 1.5799 1.2064 1.6611 1.2993 1.1589 1.2292 0.8817 0.9195 1.0792 0.9597 0.9567 1.1303 1.5378 1.3998 1.5307 1.4319 1.4541 1.2650 1.3580 1.6818 1.8181 1.8011 1.3432 1.3554 1.4056 1.4065 1.4280 10.6707 5.4942 5.5770 5.6341 5.6597 5.8603 5.7186 5.8844 6.0162 6.0956 6.0987 6.2120 6.2126 6.1429 6.3658 1.6610 8.4400 1.0107 1.2065 2.6970 2.9829 0.7355 6.9050 5.9974 2.8741 5.5762 1.6675 10.3425 25.9263 1.5675 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