Gaussian 09 GINC-KIMIK2031 CBGUSER 000246618 EM64L-G09RevD.01 29-Jan-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 252.18009999999987 0 1 AuxInfo=1/0/N:12,13,20,18,19,14,15,16,17,10,11,6,9,4,5,7,8,2,3,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:36OO1O1C3C3CC3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s1;s2s4;s1s3s5;s7;s4;s5;s6;s6;s10;s11s14;s9;s9;s16;s17;s18s19;s6;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16479.inp" -scrdir="/scratch/" chk=000246618.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000246618 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 4 4 4 5 5 6 6 6 7 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 18 19 19 20 6 8 7 8 5 7 10 8 11 12 13 21 9 16 17 14 22 15 23 24 25 26 27 28 29 15 30 31 18 32 19 33 20 34 20 35 36 1.4854 1.3693 1.2101 1.2095 1.4035 1.5088 1.4005 1.4924 1.4013 1.5178 1.5188 1.113 1.4935 1.4025 1.4031 1.3985 1.0922 1.398 1.0921 1.095 1.1016 1.0976 1.0958 1.0974 1.0987 1.3979 1.0903 1.0898 1.3967 1.0909 1.3977 1.0936 1.4 1.0886 1.3982 1.089 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A57 A58 A59 A60 A61 6 5 5 7 4 4 8 1 1 1 12 12 13 2 2 4 1 1 3 7 7 16 4 4 14 5 5 15 6 6 6 24 24 25 6 6 6 27 27 28 10 10 15 11 11 14 9 9 18 9 9 19 16 16 20 17 17 20 18 18 19 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 7 10 10 8 11 11 12 13 21 13 21 21 4 9 9 3 5 5 16 17 17 14 22 22 15 23 23 24 25 26 25 26 26 27 28 29 28 29 29 15 30 30 14 31 31 18 32 32 19 33 33 20 34 34 20 35 35 19 36 36 117.8386 122.4606 119.5623 117.9727 120.7644 120.1747 119.0458 107.5194 102.3893 107.1238 114.3681 111.964 112.6241 120.8079 122.513 116.6542 122.2948 109.3825 128.3142 121.454 118.4837 120.0535 120.1907 119.6241 120.1811 119.9331 119.5936 120.4724 111.6863 110.998 111.7487 107.6043 107.9106 106.6531 111.2662 111.3705 111.3861 108.0721 107.7899 106.7512 120.1253 119.8058 120.0684 120.0041 119.8759 120.1198 119.8321 120.2349 119.933 119.9068 119.4465 120.6465 120.0651 119.9182 120.0168 119.9676 119.8672 120.1644 120.1717 119.8884 119.9397 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 6 6 7 7 10 10 5 5 10 10 5 5 7 7 4 4 11 11 4 4 8 8 1 1 1 13 13 13 21 21 21 1 1 1 12 12 12 21 21 21 2 2 4 4 7 7 17 17 7 7 16 16 4 4 22 22 5 5 23 23 10 10 30 30 9 9 32 32 9 9 33 33 16 16 34 34 17 17 35 35 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 6 6 6 8 8 5 5 5 5 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 12 13 21 3 5 8 11 8 11 2 9 2 9 14 22 14 22 1 3 1 3 15 23 15 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 16 17 16 17 18 32 18 32 19 33 19 33 15 30 15 30 14 31 14 31 11 31 11 31 20 34 20 34 20 35 20 35 19 36 19 36 18 36 18 36 -79.5814 159.5997 40.9271 -3.5257 177.4497 1.8415 -179.587 -177.3733 1.1982 -125.074 56.6967 54.1527 -124.0766 -0.9481 178.3149 179.802 -0.9349 -135.2335 45.8173 46.1791 -132.7701 -0.6756 178.9821 177.9203 -2.422 -173.7674 66.1488 -52.7723 -60.8144 179.1018 60.1806 68.8305 -51.2533 -170.1744 176.9737 -62.3787 56.6745 61.0071 -178.3453 -59.2921 -68.3092 52.3383 171.3916 -147.4849 31.4335 30.7116 -150.37 178.8304 -1.1041 -0.0713 179.9942 -179.3779 0.7898 -0.4438 179.7239 0.1756 179.9136 -179.0833 0.6547 -0.1034 -179.9246 -179.7581 0.4207 0.3539 -179.8254 -179.3834 0.4373 0.3992 -179.5446 -179.666 0.3902 0.6303 -179.6942 -179.5395 0.136 -0.2132 179.9158 179.7305 -0.1404 -0.3035 179.5674 -179.978 -0.1072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 216 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 36 36 36 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= 11628 NPrTT= 59808 LenC2= 10628 LenP2D= 34677. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.53D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00398 0.00509 0.00593 0.00789 0.01159 0.01674 0.01709 0.01857 0.02056 0.02079 0.02084 0.02092 0.02095 0.02099 0.02101 0.02106 0.02109 0.02113 0.02114 0.02117 0.02127 0.02144 0.02286 0.03425 0.04146 0.04538 0.05163 0.05623 0.05648 0.05782 0.05823 0.06178 0.07995 0.15644 0.15716 0.15947 0.15998 0.15999 0.16000 0.16000 0.16001 0.16002 0.16005 0.16014 0.16023 0.16031 0.16040 0.16086 0.17759 0.19277 0.21989 0.21999 0.22006 0.22532 0.23443 0.23548 0.24417 0.24473 0.24694 0.24926 0.25893 0.26558 0.28616 0.29791 0.30599 0.31013 0.32381 0.32619 0.33339 0.33531 0.33809 0.33940 0.33957 0.34169 0.34212 0.34357 0.34402 0.34586 0.34617 0.34762 0.34804 0.34842 0.34879 0.34941 0.34996 0.36206 0.41634 0.41723 0.41817 0.43025 0.45337 0.45528 0.45601 0.45747 0.45849 0.46013 0.46416 0.47589 0.53914 0.81635 0.97217 RFO step: Lambda=-5.31999114D-09. 1 2 0.00038144 0.00000008 0.00000004 0.00000001 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 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 A57 A58 A59 A60 A61 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 2.85624 2.63468 2.39412 2.37684 2.69554 2.87191 2.67661 2.82447 2.68172 2.90100 2.89080 2.08992 2.83455 2.68273 2.68387 2.66795 2.06877 2.66362 2.06595 2.08913 2.08399 2.08721 2.08827 2.08512 2.08688 2.67287 2.06999 2.06955 2.66844 2.07060 2.66073 2.06890 2.67255 2.07053 2.67790 2.07032 2.07115 2.03645 2.17068 2.07551 2.03696 2.08779 2.09242 2.10017 1.89560 1.83689 1.86420 1.99320 1.91994 1.94707 2.07527 2.11837 2.08440 2.15176 1.95751 2.17371 2.13155 2.06653 2.08453 2.11043 2.07142 2.10133 2.10390 2.06913 2.11002 1.91578 1.93477 1.92989 1.88744 1.89103 1.90389 1.91622 1.93650 1.93307 1.89153 1.89077 1.89462 2.09397 2.09086 2.09836 2.08957 2.09468 2.09880 2.09782 2.09441 2.09083 2.09986 2.06366 2.11965 2.09561 2.09308 2.09449 2.09547 2.09443 2.09328 2.09303 2.09495 2.09521 -1.45645 2.68534 0.61365 -0.00924 -3.12965 0.10461 -3.11727 -3.02873 0.03258 -2.13185 1.11704 1.00166 -2.03264 -0.03162 3.10944 3.11761 -0.02453 -2.94052 0.22257 0.28172 -2.83837 -0.00948 -3.13417 3.05125 -0.07344 -3.13000 1.06919 -1.04462 -1.08621 3.11299 0.99918 1.11858 -0.96541 -3.07922 -3.12599 -1.03554 1.06986 1.07987 -3.11287 -1.00746 -1.11070 0.97974 3.08515 -2.80836 0.29621 0.22321 -2.95541 3.10770 -0.01675 0.00350 -3.12094 -3.11614 0.03118 -0.01055 3.13677 0.00722 -3.13663 -3.13382 0.00551 -0.01524 -3.13933 3.10905 -0.01504 0.01645 3.14051 -3.12287 0.00118 0.00522 -3.13239 3.12970 -0.00791 0.00884 -3.13109 -3.13867 0.00459 -0.00698 3.13820 3.13063 -0.00737 -0.00005 3.13795 3.13988 -0.00530 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00009 0.00009 0.00048 0.00042 0.00054 0.00048 -0.00003 -0.00002 0.00003 0.00004 0.00000 0.00002 -0.00005 -0.00003 0.00001 0.00001 0.00000 0.00000 -0.00005 -0.00005 -0.00009 -0.00009 0.00005 0.00005 0.00006 0.00006 0.00002 0.00003 0.00001 0.00002 0.00003 0.00004 0.00001 0.00001 -0.00004 -0.00003 -0.00005 -0.00004 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00005 0.00000 -0.00001 0.00001 0.00000 0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00004 -0.00001 0.00005 -0.00001 0.00004 0.00001 0.00000 -0.00001 -0.00003 0.00003 0.00001 -0.00005 -0.00004 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00022 0.00021 0.00024 0.00023 0.00023 0.00057 0.00053 0.00058 0.00054 -0.00005 -0.00005 -0.00001 -0.00001 0.00003 0.00001 -0.00001 -0.00003 0.00005 0.00001 0.00008 0.00004 0.00000 -0.00006 -0.00009 -0.00014 -0.00001 0.00004 0.00003 0.00008 0.00003 0.00006 0.00002 0.00005 0.00002 0.00002 0.00004 0.00005 -0.00001 -0.00003 -0.00005 -0.00006 -0.00001 0.00001 -0.00001 0.00000 2.85622 2.63467 2.39414 2.37681 2.69551 2.87187 2.67664 2.82453 2.68170 2.90099 2.89079 2.08992 2.83458 2.68273 2.68385 2.66794 2.06877 2.66362 2.06594 2.08913 2.08401 2.08721 2.08827 2.08512 2.08689 2.67287 2.06999 2.06955 2.66844 2.07060 2.66073 2.06890 2.67255 2.07053 2.67789 2.07033 2.07115 2.03645 2.17073 2.07552 2.03691 2.08773 2.09242 2.10022 1.89554 1.83695 1.86422 1.99323 1.91994 1.94703 2.07534 2.11835 2.08435 2.15174 1.95750 2.17373 2.13153 2.06654 2.08453 2.11043 2.07140 2.10136 2.10391 2.06913 2.11002 1.91585 1.93476 1.92988 1.88740 1.89105 1.90385 1.91622 1.93649 1.93310 1.89152 1.89076 1.89461 2.09396 2.09086 2.09836 2.08957 2.09468 2.09880 2.09782 2.09441 2.09084 2.09985 2.06369 2.11963 2.09560 2.09308 2.09449 2.09548 2.09443 2.09328 2.09303 2.09495 2.09520 -1.45657 2.68519 0.61350 -0.00920 -3.12953 0.10480 -3.11711 -3.02865 0.03263 -2.13224 1.11665 1.00137 -2.03293 -0.03168 3.10934 3.11744 -0.02473 -2.94055 0.22262 0.28172 -2.83829 -0.00950 -3.13410 3.05120 -0.07340 -3.13007 1.06914 -1.04462 -1.08623 3.11298 0.99922 1.11853 -0.96545 -3.07921 -3.12579 -1.03535 1.07005 1.08010 -3.11265 -1.00725 -1.11046 0.97997 3.08538 -2.80779 0.29674 0.22379 -2.95487 3.10765 -0.01679 0.00349 -3.12095 -3.11611 0.03119 -0.01056 3.13674 0.00727 -3.13662 -3.13374 0.00555 -0.01524 -3.13939 3.10896 -0.01519 0.01644 3.14054 -3.12284 0.00126 0.00525 -3.13233 3.12972 -0.00786 0.00886 -3.13106 -3.13863 0.00463 -0.00699 3.13817 3.13058 -0.00744 -0.00006 3.13796 3.13987 -0.00530 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.001873 0.000381 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.006292e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 4 4 4 5 5 6 6 6 7 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 18 19 19 20 6 8 7 8 5 7 10 8 11 12 13 21 9 16 17 14 22 15 23 24 25 26 27 28 29 15 30 31 18 32 19 33 20 34 20 35 36 1.5115 1.3942 1.2669 1.2578 1.4264 1.5197 1.4164 1.4946 1.4191 1.5351 1.5297 1.1059 1.5 1.4196 1.4202 1.4118 1.0947 1.4095 1.0933 1.1055 1.1028 1.1045 1.1051 1.1034 1.1043 1.4144 1.0954 1.0952 1.4121 1.0957 1.408 1.0948 1.4143 1.0957 1.4171 1.0956 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 6 5 5 7 4 4 8 1 1 1 12 12 13 2 2 4 1 1 3 7 7 16 4 4 14 5 5 15 6 6 6 24 24 25 6 6 6 27 27 28 10 10 15 11 11 14 9 9 18 9 9 19 16 16 20 17 17 20 18 18 19 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 7 10 10 8 11 11 12 13 21 13 21 21 4 9 9 3 5 5 16 17 17 14 22 22 15 23 23 24 25 26 25 26 26 27 28 29 28 29 29 15 30 30 14 31 31 18 32 32 19 33 33 20 34 34 20 35 35 19 36 36 116.68 124.3711 118.918 116.7094 119.6213 119.8868 120.3306 108.6101 105.2459 106.8109 114.2021 110.0043 111.559 118.9043 121.3735 119.4275 123.2867 112.1568 124.5444 122.1285 118.4033 119.4345 120.9189 118.6839 120.3972 120.5448 118.5526 120.8955 109.7659 110.8544 110.5745 108.1422 108.3482 109.0848 109.7911 110.9532 110.7568 108.3768 108.3331 108.5538 119.9757 119.7972 120.2269 119.7237 120.0163 120.2524 120.1961 120.0008 119.7959 120.3132 118.2389 121.4471 120.0694 119.9248 120.0054 120.0618 120.0022 119.9359 119.9216 120.0317 120.0464 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 8 8 8 6 6 7 7 10 10 5 5 10 10 5 5 7 7 4 4 11 11 4 4 8 8 1 1 1 13 13 13 21 21 21 1 1 1 12 12 12 21 21 21 2 2 4 4 7 7 17 17 7 7 16 16 4 4 22 22 5 5 23 23 10 10 30 30 9 9 32 32 9 9 33 33 16 16 34 34 17 17 35 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 6 6 6 8 8 5 5 5 5 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 12 13 21 3 5 8 11 8 11 2 9 2 9 14 22 14 22 1 3 1 3 15 23 15 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 16 17 16 17 18 32 18 32 19 33 19 33 15 30 15 30 14 31 14 31 11 31 11 31 20 34 20 34 20 35 20 35 19 36 19 36 18 36 18 -83.4486 153.8587 35.1595 -0.5293 -179.3156 5.9937 -178.6063 -173.5332 1.8668 -122.1458 64.0017 57.3906 -116.4619 -1.8115 178.1576 178.6256 -1.4053 -168.4793 12.7525 16.1415 -162.6268 -0.5434 -179.5749 174.8235 -4.2079 -179.3359 61.2603 -59.8523 -62.2351 178.3612 57.2486 64.09 -55.3137 -176.4263 -179.106 -59.3323 61.2986 61.872 -178.3543 -57.7234 -63.6385 56.1352 176.7661 -160.9071 16.9715 12.789 -169.3325 178.0581 -0.9595 0.2008 -178.8169 -178.5416 1.7867 -0.6044 179.7239 0.4138 -179.7157 -179.5548 0.3157 -0.8729 -179.8705 178.1356 -0.8619 0.9425 179.9377 -178.9274 0.0678 0.2992 -179.4729 179.3188 -0.4532 0.5067 -179.3981 -179.8323 0.2628 -0.3999 179.8059 179.372 -0.4223 -0.0028 179.7915 179.9021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18009999999987 AuxInfo=1/0/N:12,13,20,18,19,14,15,16,17,10,11,6,9,4,5,7,8,2,3,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:36OO1O1C3C3CC3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s1;s2s4;s1s3s5;s7;s4;s5;s6;s6;s10;s11s14;s9;s9;s16;s17;s18s19;s6;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.136722 0.000000 2.260010 3.709857 0.000000 3.526409 2.368772 3.085858 0.000000 2.336359 3.493171 2.434870 1.403493 0.000000 1.485376 6.062406 2.725667 4.827678 3.734463 0.000000 4.091014 1.210113 3.049697 1.508800 2.553306 5.089698 0.000000 1.369269 3.903023 1.209549 2.517915 1.492413 2.445570 2.976975 0.000000 3.877366 2.374434 3.147775 2.555189 3.169455 4.593001 1.493547 3.102851 0.000000 4.672547 2.977110 4.433908 1.400466 2.422928 6.068486 2.493995 3.796923 3.633575 0.000000 2.807152 4.695973 3.538725 2.431198 1.401346 4.254094 3.832174 2.494361 4.488915 2.798934 0.000000 2.422299 5.967803 3.181579 5.106117 4.340727 1.517835 4.994455 3.097172 4.085874 6.400221 5.140352 0.000000 2.341168 7.392630 4.116477 5.857633 4.628407 1.518777 6.355053 3.610980 5.881265 6.943569 4.735050 2.552016 0.000000 4.923466 4.321945 5.120158 2.426313 2.796289 6.399832 3.789812 4.288054 4.825960 1.398513 2.421387 6.966148 7.014443 0.000000 4.155946 5.027860 4.760731 2.804402 2.423460 5.621710 4.312447 3.781711 5.172898 2.423335 1.397969 6.423389 6.026205 1.397950 0.000000 3.704220 3.578007 3.818459 2.983072 3.359115 4.446798 2.526622 3.390157 1.402510 3.884625 4.441031 3.825751 5.489651 4.850549 5.082387 0.000000 4.588356 2.885895 3.454259 3.780683 4.283272 4.919602 2.489635 3.832709 1.403122 4.902264 5.660679 4.151947 6.326739 6.140018 6.457800 2.430403 0.000000 4.290487 4.753163 4.608250 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217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13236 0.85927 0.94768 0.89978 1.23228 1.00125 1.20275 0.43817 0.17564 0.37570 1.13246 0.85918 0.97502 0.85434 1.24768 1.12195 1.02991 0.35851 0.32572 0.24648 1.13244 0.85920 0.97109 0.85098 1.04044 1.29221 1.08038 0.33748 0.39948 0.23640 1.17431 0.81370 0.75431 0.44153 0.90292 0.91897 0.80098 -0.07663 -0.09530 0.16115 1.17428 0.81373 0.75405 0.44960 0.92435 0.88948 0.81850 -0.12341 -0.05065 0.16318 1.17448 0.81407 0.75197 0.53091 0.91699 0.66335 0.95656 0.03354 0.01256 0.10528 1.17450 0.81363 0.79006 0.36131 0.88308 0.83647 0.79608 0.12676 0.13937 0.13025 1.17448 0.81367 0.79888 0.27884 0.76375 0.90278 0.83404 0.16590 0.08027 0.09417 1.17433 0.81382 0.75536 0.43239 0.84480 0.86340 0.91799 0.09650 0.00938 -0.25725 1.17436 0.81398 0.75462 0.54196 0.92526 0.91511 0.78580 0.15110 0.11299 0.20686 1.17436 0.81396 0.75473 0.54877 0.91941 0.93150 0.77303 0.14411 0.09921 0.19429 1.17419 0.81428 0.72603 0.68855 0.87572 0.92744 0.93472 0.12316 0.20913 0.22791 1.17421 0.81428 0.72755 0.68482 0.90013 0.92122 0.90962 0.18040 0.20287 0.19104 1.17439 0.81411 0.75674 0.51996 0.90246 0.93359 0.78245 -0.01032 0.14747 0.21188 1.17439 0.81411 0.75609 0.52482 0.92555 0.91090 0.78479 0.12995 -0.00954 0.21873 1.17436 0.81395 0.75368 0.55901 0.84112 0.86236 0.92257 0.18683 0.16761 0.09825 1.17438 0.81397 0.75487 0.56001 0.80987 0.85660 0.95132 0.13309 0.10890 0.20272 1.17437 0.81409 0.75520 0.51191 0.83123 0.85793 0.93617 0.11555 0.08416 0.15586 1.17438 0.81410 0.75445 0.52849 0.83708 0.86879 0.91825 0.20129 0.14069 0.00859 1.17440 0.81410 0.75758 0.52751 0.82858 0.86994 0.91582 0.16833 0.17135 0.00652 0.51045 0.25816 0.51480 0.21638 0.51410 0.22446 0.51214 0.27272 0.50952 0.22160 0.51075 0.25946 0.51202 0.27627 0.51242 0.25785 0.51028 0.26179 0.51762 0.24281 0.51773 0.24382 0.51684 0.22384 0.51249 0.21738 0.51899 0.24429 0.51841 0.24417 0.51858 0.24652 -1.5227 -2.3598 -4.0401 4.9203 -107.1424 -103.1334 -121.4768 -8.7115 -0.0128 -6.0735 3.4418 7.4508 -10.8926 -8.7115 -0.0128 -6.0735 -19.4097 8.3681 8.8405 -18.6516 -19.2173 5.4461 9.0873 -11.5436 -19.9217 3.5174 -2790.3758 -2926.9841 -739.6222 52.8904 -15.7735 131.1608 -157.0805 -89.8865 -61.6374 -930.5416 -592.4331 -687.0883 -65.8373 -23.5018 22.4606 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18009999999987 AuxInfo=1/0/N:12,13,20,18,19,14,15,16,17,10,11,6,9,4,5,7,8,2,3,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:36OO1O1C3C3CC3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s1;s2s4;s1s3s5;s7;s4;s5;s6;s6;s10;s11s14;s9;s9;s16;s17;s18s19;s6;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.332928 0.000000 2.334664 3.494555 0.000000 3.710933 2.403326 2.930850 0.000000 2.397832 3.554450 2.438841 1.426417 0.000000 1.511456 6.215552 2.779330 4.987378 3.798726 0.000000 4.386305 1.266913 2.781614 1.519749 2.606140 5.355140 0.000000 1.394210 3.941034 1.257770 2.525105 1.494644 2.474004 3.026420 0.000000 4.567210 2.415305 2.954908 2.607604 3.334722 5.307583 1.499978 3.363770 0.000000 4.844014 2.997394 4.328634 1.416402 2.448427 6.230046 2.500170 3.814381 3.626613 0.000000 2.760577 4.756294 3.680815 2.462889 1.419104 4.262556 3.888749 2.527852 4.646738 2.818753 0.000000 2.474290 6.612580 3.288144 5.490977 4.473752 1.535145 5.636424 3.187178 5.168980 6.778390 5.078290 0.000000 2.416740 7.516703 4.177546 6.092803 4.759848 1.529744 6.679098 3.671729 6.754070 7.192812 4.814500 2.573375 0.000000 5.031835 4.354944 5.128606 2.460573 2.832096 6.519934 3.818085 4.323243 4.858704 1.411819 2.442201 7.188050 7.226361 0.000000 4.168756 5.083148 4.870426 2.846324 2.456368 5.671296 4.363493 3.822383 5.275382 2.447296 1.409529 6.445182 6.157120 1.414421 0.000000 4.396124 3.683442 3.455123 3.017225 3.415724 5.177203 2.555436 3.497310 1.419638 3.926405 4.504783 4.781637 6.550594 4.902487 5.142384 0.000000 5.538305 2.860722 3.594748 3.886174 4.604963 5.987934 2.508727 4.359990 1.420241 4.873026 5.974350 5.704637 7.501582 6.180161 6.646777 2.452371 0.000000 5.244122 4.852344 4.386748 4.427071 4.709485 5.747295 3.843527 4.553916 2.454759 5.304988 5.739968 4.980668 7.123200 6.236161 6.421980 1.412076 2.827856 0.000000 6.225551 4.259598 4.490214 5.055951 5.626696 6.479074 3.809896 5.238836 2.453189 6.037239 6.948205 5.864843 7.998272 7.281064 7.675871 2.828653 1.407996 2.451041 0.000000 6.098690 5.085261 4.831807 5.276667 5.672517 6.370511 4.333822 5.323075 2.834717 6.219747 6.851315 5.525489 7.824712 7.307878 7.582352 2.448529 2.447357 1.414254 1.417084 0.000000 2.115298 5.861270 2.420585 5.025767 4.000148 1.105938 5.183521 2.560208 5.222882 6.330333 4.672174 2.177465 2.192386 6.770942 6.059811 5.376808 5.723062 5.992579 6.296639 6.422462 0.000000 5.819306 2.810728 4.996077 2.166370 3.435639 7.145127 2.654956 4.685636 3.760089 1.094743 3.913398 7.617330 8.188226 2.180779 3.442169 4.222509 4.831804 5.531940 6.009335 6.307146 7.165561 0.000000 2.378213 5.659304 3.953936 3.444132 2.166130 3.779393 4.767665 2.717739 5.389598 3.911674 1.093252 4.703066 4.028948 3.439885 2.182765 5.141958 6.666957 6.251280 7.549826 7.372225 4.337044 5.006175 0.000000 3.439937 7.437183 4.069372 6.507112 5.515860 2.174100 6.538308 4.156493 6.006987 7.826151 6.128511 1.105521 2.847585 8.264988 7.510791 5.682023 6.353121 5.722745 6.381735 6.076073 2.539570 8.641775 5.698818 0.000000 2.739119 5.871091 2.780125 4.995503 4.217871 2.185908 4.899620 2.953014 4.249508 6.332323 5.078552 1.102798 3.522903 6.931443 6.391341 3.906425 4.672690 4.028578 4.767876 4.464400 2.498200 7.064296 4.938183 1.788178 0.000000 2.724041 7.133686 3.998583 5.726078 4.652061 2.183649 6.044097 3.613433 5.528283 6.898304 5.037535 1.104502 2.821285 7.161120 6.332974 4.871950 6.209750 4.989791 6.295756 5.727393 3.097051 7.777956 4.580014 1.791885 1.797945 0.000000 3.396499 8.283443 4.844856 7.042364 5.759555 2.169343 7.490478 4.553501 7.464873 8.202032 5.902864 2.843654 1.105066 8.299775 7.255087 7.286957 8.064118 7.724630 8.453223 8.294212 2.554763 9.168939 5.133482 2.671938 3.849096 3.191240 0.000000 2.654453 7.491970 4.357980 6.065235 4.721324 2.182846 6.765420 3.790750 7.075687 7.066563 4.626679 3.525347 1.103398 7.001420 5.894207 7.014283 7.875097 7.753880 8.532212 8.478354 2.524038 8.075743 3.801504 3.853947 4.353287 3.826049 1.790944 0.000000 2.668767 7.991223 4.768692 6.312397 4.929207 2.181072 7.041128 4.052608 7.056699 7.309214 4.761691 2.826226 1.104330 7.195492 6.028865 6.644294 7.920068 7.163916 8.353062 8.005448 3.108461 8.344002 3.865427 3.203170 3.828441 2.624525 1.791206 1.792340 0.000000 6.100044 5.064444 6.201040 3.448726 3.927433 7.595460 4.674905 5.417954 5.720284 2.174884 3.436806 8.261558 8.245594 1.095391 2.181840 5.756657 7.002258 7.049225 8.096718 8.120055 7.853840 2.510099 4.350495 9.343739 8.004894 8.192365 9.329205 7.979784 8.170944 0.000000 4.803401 6.154711 5.818466 3.941481 3.447563 6.266682 5.458389 4.699919 6.342783 3.441184 2.174987 7.086499 6.520365 2.181921 1.095159 6.117112 7.725108 7.339327 8.721046 8.555497 6.740832 4.350202 2.518795 8.131345 7.159723 6.871268 7.622739 6.185614 6.268886 2.517621 0.000000 4.026650 4.012897 3.625373 2.654985 2.877139 5.037357 2.783900 3.274994 2.184382 3.400284 3.716475 4.778399 6.263757 4.135846 4.265503 1.095716 3.447025 2.175369 3.924296 3.439855 5.404497 3.874789 4.357490 5.785925 4.096008 4.690718 7.106246 6.674570 6.220414 4.985524 5.175495 0.000000 6.000106 2.526410 3.827286 4.175276 4.988548 6.411315 2.675629 4.738826 2.164972 5.104469 6.382764 6.305982 7.907230 6.470239 7.017280 3.433937 1.094816 3.922388 2.188494 3.449432 5.975447 4.955734 7.106413 6.897699 5.316273 6.932510 8.440977 8.173586 8.439806 7.257360 8.111489 4.337698 0.000000 5.536753 5.813226 5.104272 5.064924 5.186066 6.028709 4.728826 5.076350 3.446854 5.842810 6.018948 5.119655 7.282138 6.592176 6.665386 2.176724 3.923496 1.095676 3.444287 2.179550 6.445512 6.138868 6.431393 5.849708 4.294193 4.899166 7.876904 7.989111 7.164717 7.364036 7.479455 2.503154 5.018002 0.000000 7.110012 4.922903 5.256310 6.020421 6.610405 7.218768 4.681704 6.133462 3.445698 6.993894 7.963020 6.566119 8.739214 8.279945 8.706480 3.924212 2.173795 3.443283 1.095569 2.181262 6.932758 6.893776 8.550966 6.945255 5.466818 7.074230 9.099469 9.283642 9.161980 9.079750 9.763527 5.019861 2.527040 4.348891 0.000000 6.914795 6.157142 5.770725 6.347312 6.680318 7.048775 5.429736 6.262685 3.930723 7.271050 7.813438 6.025618 8.459472 8.320936 8.559870 3.441411 3.439830 2.180105 2.182812 1.096006 7.137959 7.348875 8.272855 6.445360 4.995843 6.162283 8.840086 9.198871 8.597397 9.115391 9.500194 4.344285 4.358086 2.510719 2.512584 0.000000 0.3749511 0.3066180 0.2009420 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= 230 230 230 230 230 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 11628 NPrTT= 59808 LenC2= 10453 LenP2D= 33641. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 6.76D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 226 226 227 227 227 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -881.548958272005 -881.673048443119 -0.124090171114 -881.759028623482 -0.085980180363 -881.140253545246 0.618775078236 -881.882158892369 -0.741905347123 -881.931496805258 -0.049337912889 -881.933762863965 -0.002266058707 -881.933799478359 -0.000036614395 -881.933813010369 -0.000013532009 -881.933944322321 -0.000131311952 -881.933944527830 -0.000000205509 -881.933944839622 -0.000000311793 -881.933945050228 -0.000000210606 -881.933945100082 -0.000000049854 -881.933945101728 -0.000000001646 -881.933945101968 -0.000000000239 -881.933945102042 -0.000000000075 -881.933945102085 -0.000000000043 -881.933945102 18 8.786276371866e+02 -5.119281393911e+03 1.827286698670e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.99090537e-01 -9.28417372e-01 -1.58948286e+00 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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010036205 0.001342274 -0.017006985 0.032377729 0.042838544 0.058387043 0.031292771 -0.010330355 0.062137527 0.007772670 0.002489401 0.005016824 0.000691517 -0.008068217 0.001764678 -0.006237291 -0.001612648 0.000573546 -0.029829482 -0.037217269 -0.051716404 -0.021723659 0.017264531 -0.043924768 -0.002979786 0.004161114 0.005679304 0.004245462 0.008583606 0.001217945 -0.008198996 -0.005025875 -0.002449353 0.010621026 -0.000054578 0.004295766 -0.005608935 -0.005901165 -0.001567300 0.000372725 0.011556977 -0.003140982 -0.010484438 0.000843986 -0.003734900 -0.007014333 0.003610606 -0.006013343 0.005761890 0.000182327 0.009881618 0.000584725 -0.001792947 -0.009663309 0.005608908 -0.002191326 0.009015039 0.005287493 -0.007982306 -0.007381563 0.001915422 -0.002447745 -0.004267175 0.002106336 0.000409509 0.000277050 -0.000585813 -0.001037047 0.000348595 -0.001124289 -0.006898366 0.001441728 -0.000116142 -0.000176668 0.001684509 -0.002647171 0.000722841 -0.004565851 0.000474644 -0.006085829 0.001482523 -0.003671109 0.001439882 0.002893507 0.003527102 0.001352885 -0.002956400 -0.000486740 0.003180902 -0.001409933 -0.003349093 0.001059540 -0.001297673 -0.001991615 0.001818351 -0.001453591 -0.000903375 0.001062131 0.000592368 -0.000289518 -0.000981824 -0.004746250 0.002583743 -0.002694849 0.002395631 0.002053823 -0.003420391 -0.001789422 0.062137527 0.013975424 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -881.951238253754 -881.951259283880 -0.000021030126 -881.951258900143 0.000000383737 -881.951259368851 -0.000000468707 -881.951259386336 -0.000000017485 -881.951259391913 -0.000000005577 -881.951259392219 -0.000000000306 -881.951259392282 -0.000000000063 -881.951259392242 0.000000000040 -881.951259392 9 8.775356294456e+02 -5.015163335539e+03 1.776054564580e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.805222 -18.761694 -18.750684 -10.031806 -9.989941 -9.966495 -9.939229 -9.934396 -9.926049 -9.924255 -9.923870 -9.922798 -9.918674 -9.915860 -9.914796 -9.913378 -9.911402 -9.908282 -9.896559 -9.892324 -1.006898 -0.945822 -0.929969 -0.799468 -0.781950 -0.731493 -0.711984 -0.698566 -0.687005 -0.679903 -0.631523 -0.609970 -0.587455 -0.561180 -0.554932 -0.544726 -0.511247 -0.498812 -0.484151 -0.463866 -0.437248 -0.426501 -0.419757 -0.414976 -0.408800 -0.405070 -0.398331 -0.392227 -0.390018 -0.378868 -0.371190 -0.361659 -0.358223 -0.350881 -0.348828 -0.338547 -0.330939 -0.323841 -0.320439 -0.319017 -0.317457 -0.310487 -0.302525 -0.292342 -0.258542 -0.245459 -0.244225 -0.233879 -0.231979 -0.225297 -0.199568 -0.099055 -0.084923 -0.054769 -0.041399 -0.005449 -0.000987 0.051957 0.080623 0.089694 0.095399 0.099911 0.104656 0.108190 0.111812 0.123854 0.126350 0.130303 0.134316 0.137877 0.144649 0.146192 0.151501 0.159219 0.164404 0.175564 0.182218 0.185391 0.186550 0.190506 0.203490 0.204980 0.212620 0.214722 0.235850 0.236607 0.243795 0.249955 0.253280 0.267403 0.268754 0.273672 0.275880 0.287892 0.289745 0.290733 0.296260 0.299302 0.314166 0.318747 0.331640 0.332896 0.338272 0.343020 0.347881 0.354849 0.359167 0.363021 0.369929 0.371915 0.374105 0.375705 0.379546 0.390178 0.394135 0.404466 0.406552 0.413974 0.418944 0.420278 0.427614 0.434173 0.449985 0.458517 0.464175 0.474088 0.483010 0.494741 0.502944 0.505662 0.533556 0.543054 0.548170 0.558422 0.566783 0.595531 0.604801 0.609257 0.618614 0.627227 0.634814 0.646432 0.667759 0.689398 0.705038 0.716022 0.730051 0.745443 0.773040 0.782665 0.818996 0.826340 0.844493 0.854679 0.871796 0.890821 0.897612 0.914594 0.921490 0.930048 0.946590 0.955858 0.966613 0.984746 0.992437 0.998000 1.011088 1.025964 1.039866 1.050170 1.071656 1.085430 1.099742 1.115883 1.125679 1.134591 1.141583 1.148838 1.182631 1.193529 1.229631 1.256004 1.264541 1.275186 1.299227 1.323018 1.363369 1.471118 1.495009 1.681336 1.754206 1.779277 22.259496 22.404214 22.478747 22.497307 22.535463 22.552115 22.565165 22.590570 22.610432 22.621825 22.627858 22.658261 22.677826 22.684539 22.692897 22.769959 22.776860 41.526011 41.548141 41.583278 29.115527 29.116513 29.116906 15.954932 15.954898 15.960801 15.952889 15.952623 15.955643 15.954068 15.955600 15.954373 15.953540 15.956060 15.954256 15.955767 15.955667 15.954413 15.956150 15.956199 2.473959 2.610398 2.799119 1.532920 1.507513 1.540151 1.640986 1.644267 1.644436 1.624218 1.367226 1.691140 1.615469 1.535959 1.518370 1.546636 1.386370 1.505432 1.239449 1.376058 1.412974 1.410752 1.351858 1.370039 1.502211 1.638349 1.581068 1.244325 1.329630 1.193509 1.408670 1.942662 1.341688 1.164340 1.288593 1.317480 1.277618 1.390462 1.448760 1.394724 1.430077 1.507956 1.433531 1.812533 2.231270 1.416895 1.264853 1.765398 1.313575 1.843351 2.351758 1.837111 1.787031 1.436363 1.402877 1.943966 1.766874 2.301507 1.229562 1.773484 1.180948 1.421322 1.617904 1.131666 1.151996 1.141864 1.142221 1.246422 1.183517 1.182504 1.373497 1.334267 1.082144 1.286580 1.131315 1.460238 1.141160 1.879093 1.422187 1.286825 1.257176 1.505251 1.153395 1.198588 1.216443 1.706921 1.277812 1.537385 1.428991 1.442719 1.645469 1.611179 1.737449 1.425591 1.606646 1.630110 1.446939 1.574882 1.591289 1.186090 1.616081 1.598883 1.806768 1.990461 1.639856 1.644426 1.670000 1.585059 1.644059 1.851577 1.966833 1.646264 1.678878 1.966324 1.860417 1.791869 2.138792 2.127194 2.063366 1.994602 2.109543 2.030917 1.993455 1.928683 2.321523 2.001166 1.948677 2.204590 2.063289 2.602839 2.340732 2.249495 2.028458 2.104335 1.991071 1.912165 2.632100 2.658698 2.114492 2.615125 2.671600 2.115401 2.163310 2.353828 2.396504 2.791076 2.617429 2.385877 2.491400 2.613039 2.529654 2.649938 2.803172 2.748914 2.575202 2.736209 2.851505 2.811827 2.852924 2.963245 2.805783 2.952633 2.924108 2.902622 2.946785 2.858019 2.916487 2.829706 2.817792 2.942323 2.851738 2.798578 2.764108 2.605482 2.683581 2.657709 2.698603 2.798415 2.658177 2.650243 2.952581 3.038264 2.786150 2.778931 2.914409 2.828919 2.794646 2.977011 2.941620 5.140355 5.145679 5.407926 57.411525 57.406033 57.413757 57.409617 57.410656 57.406072 57.403733 57.403612 57.400356 57.375184 57.397131 57.392485 57.393418 57.392558 57.399816 57.381214 57.385579 105.847119 105.842821 105.840037 8.775356294456D+02 PT5596.300S 2018-01-29T18:52:42.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.264895 -0.151253 -0.200081 0.204049 0.186895 0.040297 -0.051515 0.093229 0.349275 -0.382033 -0.353358 -0.701124 -0.706139 -0.232715 -0.229793 -0.379744 -0.365723 -0.236474 -0.246110 -0.234132 0.231395 0.268824 0.261439 0.215142 0.268879 0.229786 0.211711 0.229729 0.227926 0.239570 0.238450 0.259320 0.270128 0.236724 0.237421 0.234900 0.00000 -9.96650 -9.93923 -9.93440 -9.92605 -9.92426 -9.92387 -9.92280 -9.91867 -9.91586 -9.91480 -9.91338 -9.91140 -9.90828 -9.89656 -9.89232 -1.00690 -0.94582 -0.92997 -0.79947 -0.78195 -0.73149 -0.71198 -0.69857 -0.68701 -0.67990 -0.63152 -0.60997 -0.58746 -0.56118 -0.55493 -0.54473 -0.51125 -0.49881 -0.48415 -0.46387 -0.43725 -0.42650 -0.41976 -0.41498 -0.40880 -0.40507 -0.39833 -0.39223 -0.39002 -0.37887 -0.37119 -0.36166 -0.35822 -0.35088 -0.34883 -0.33855 -0.33094 -0.32384 -0.32044 -0.31902 -0.31746 -0.31049 -0.30253 -0.29234 -0.25854 -0.24546 -0.24422 -0.23388 -0.23198 -0.22530 -0.19957 -0.09906 -0.08492 -0.05477 -0.04140 -0.00545 -0.00099 0.05196 0.08062 0.08969 0.09540 0.09991 0.10466 0.10819 0.11181 0.12385 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0.082463 0.045446 -0.007731 0.154844 0.345256 -0.369238 -0.345269 -0.684619 -0.688013 -0.225937 -0.223490 -0.365607 -0.350641 -0.234933 -0.233706 -0.234963 0.236451 0.265614 0.275761 0.213500 0.260679 0.217497 0.211758 0.232776 0.221915 0.237271 0.235592 0.248603 0.273296 0.228964 0.231091 0.230518 0.00000 -6.69836810e-01 -7.70638911e-01 -1.62241080e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7026 -1.9588 -4.1238 4.8725 -102.6121 -102.3082 -121.2245 -4.5760 -0.2110 -5.8172 6.1029 6.4068 -12.5096 -4.5760 -0.2110 -5.8172 -2.4518 13.8508 13.6530 -42.9392 -26.1664 5.5358 -2.2319 -14.1950 -11.0241 10.1436 -3565.5583 -2817.1678 -774.9026 -232.4291 -51.6429 -64.3140 -132.0676 -140.2974 -71.4391 -1081.9039 -710.7798 -694.3508 -47.9762 -29.6759 -65.6286 0 -881.9512594 5.621E-9 7.788E-6 4.5373198,4.7632645,-9.3005843,-3.4021781,-0.1568659,-4.3249681 C01 [X(C17H16O3)] -0.6698368 -0.7706389 -1.6224108 @ 0.000006810 -0.000006088 0.000003789 0.000008821 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-0.000002806 -0.000002206 0.000003900 0.000000017 -0.000000888 -0.000005226 0.000001032 -0.000001889 -0.000004526 0.000000245 -0.000003562 -0.000000202 0.000004199 0.000001488 -0.000003254 -0.000000068 -0.000001730 -0.000000942 0.000000134 0.000000663 -0.000001103 -0.000000834 -0.000002826 -0.000000319 252.18009999999987 AuxInfo=1/0/N:12,13,20,18,19,14,15,16,17,10,11,6,9,4,5,7,8,2,3,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:36OO1O1C3C3CC3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s1;s2s4;s1s3s5;s7;s4;s5;s6;s6;s10;s11s14;s9;s9;s16;s17;s18s19;s6;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000246618 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C17H16O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 252.18009999999987 0 1 AuxInfo=1/0/N:12,13,20,18,19,14,15,16,17,10,11,6,9,4,5,7,8,2,3,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:36OO1O1C3C3CC3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s1;s2s4;s1s3s5;s7;s4;s5;s6;s6;s10;s11s14;s9;s9;s16;s17;s18s19;s6;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17370.inp" -scrdir="/scratch/" chk=000246618-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000246618 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000133 0.000036 0.093578 0.028805 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.219199e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1479.6218918366 232 544 232 71 71 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18009999999987 AuxInfo=1/0/N:12,13,20,18,19,14,15,16,17,10,11,6,9,4,5,7,8,2,3,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:36OO1O1C3C3CC3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s1;s2s4;s1s3s5;s7;s4;s5;s6;s6;s10;s11s14;s9;s9;s16;s17;s18s19;s6;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.332928 0.000000 2.334664 3.494555 0.000000 3.710932 2.403326 2.930849 0.000000 2.397832 3.554451 2.438840 1.426417 0.000000 1.511456 6.215551 2.779330 4.987378 3.798725 0.000000 4.386305 1.266914 2.781614 1.519750 2.606140 5.355140 0.000000 1.394210 3.941034 1.257771 2.525105 1.494644 2.474004 3.026420 0.000000 4.567211 2.415305 2.954908 2.607603 3.334722 5.307584 1.499978 3.363770 0.000000 4.844013 2.997394 4.328633 1.416402 2.448427 6.230046 2.500170 3.814380 3.626613 0.000000 2.760577 4.756295 3.680816 2.462889 1.419104 4.262555 3.888749 2.527852 4.646739 2.818753 0.000000 2.474290 6.612580 3.288145 5.490977 4.473751 1.535145 5.636424 3.187178 5.168981 6.778390 5.078290 0.000000 2.416739 7.516702 4.177546 6.092802 4.759847 1.529744 6.679098 3.671729 6.754070 7.192811 4.814499 2.573374 0.000000 5.031835 4.354945 5.128605 2.460573 2.832096 6.519934 3.818085 4.323243 4.858704 1.411819 2.442201 7.188049 7.226360 0.000000 4.168756 5.083149 4.870426 2.846324 2.456369 5.671296 4.363494 3.822383 5.275383 2.447297 1.409529 6.445182 6.157120 1.414421 0.000000 4.396125 3.683442 3.455123 3.017225 3.415724 5.177204 2.555436 3.497310 1.419639 3.926405 4.504784 4.781637 6.550594 4.902487 5.142385 0.000000 5.538305 2.860721 3.594748 3.886173 4.604963 5.987934 2.508726 4.359990 1.420241 4.873025 5.974350 5.704637 7.501581 6.180160 6.646777 2.452371 0.000000 5.244122 4.852343 4.386747 4.427071 4.709485 5.747295 3.843526 4.553916 2.454759 5.304987 5.739968 4.980669 7.123200 6.236161 6.421980 1.412075 2.827856 0.000000 6.225551 4.259598 4.490214 5.055952 5.626696 6.479074 3.809896 5.238837 2.453190 6.037239 6.948205 5.864844 7.998272 7.281064 7.675872 2.828653 1.407997 2.451041 0.000000 6.098690 5.085261 4.831807 5.276667 5.672517 6.370512 4.333822 5.323075 2.834717 6.219747 6.851316 5.525490 7.824713 7.307878 7.582353 2.448529 2.447358 1.414254 1.417084 0.000000 2.115297 5.861271 2.420585 5.025767 4.000148 1.105937 5.183522 2.560209 5.222883 6.330333 4.672174 2.177465 2.192385 6.770941 6.059811 5.376809 5.723063 5.992579 6.296640 6.422463 0.000000 5.819307 2.810729 4.996077 2.166370 3.435639 7.145127 2.654956 4.685636 3.760089 1.094744 3.913398 7.617330 8.188226 2.180779 3.442169 4.222509 4.831804 5.531940 6.009335 6.307146 7.165562 0.000000 2.378213 5.659304 3.953936 3.444131 2.166130 3.779392 4.767665 2.717739 5.389598 3.911673 1.093251 4.703066 4.028948 3.439885 2.182765 5.141958 6.666957 6.251279 7.549826 7.372225 4.337044 5.006175 0.000000 3.439937 7.437183 4.069372 6.507112 5.515860 2.174101 6.538308 4.156493 6.006988 7.826150 6.128511 1.105522 2.847585 8.264988 7.510791 5.682024 6.353122 5.722745 6.381735 6.076073 2.539570 8.641775 5.698819 0.000000 2.739119 5.871091 2.780125 4.995503 4.217871 2.185909 4.899620 2.953014 4.249509 6.332323 5.078552 1.102798 3.522903 6.931443 6.391342 3.906426 4.672691 4.028578 4.767877 4.464401 2.498200 7.064296 4.938183 1.788178 0.000000 2.724041 7.133686 3.998583 5.726078 4.652061 2.183649 6.044097 3.613434 5.528283 6.898304 5.037535 1.104501 2.821285 7.161120 6.332974 4.871951 6.209750 4.989791 6.295757 5.727394 3.097051 7.777956 4.580014 1.791884 1.797945 0.000000 3.396499 8.283443 4.844856 7.042363 5.759555 2.169343 7.490478 4.553500 7.464873 8.202031 5.902863 2.843653 1.105066 8.299774 7.255087 7.286958 8.064118 7.724629 8.453223 8.294213 2.554763 9.168939 5.133481 2.671938 3.849096 3.191239 0.000000 2.654452 7.491970 4.357979 6.065234 4.721323 2.182845 6.765420 3.790750 7.075687 7.066563 4.626679 3.525346 1.103397 7.001419 5.894208 7.014283 7.875097 7.753880 8.532212 8.478354 2.524037 8.075744 3.801504 3.853947 4.353286 3.826049 1.790944 0.000000 2.668767 7.991223 4.768692 6.312396 4.929207 2.181072 7.041128 4.052608 7.056700 7.309214 4.761691 2.826226 1.104330 7.195492 6.028866 6.644295 7.920068 7.163916 8.353063 8.005449 3.108460 8.344003 3.865428 3.203170 3.828441 2.624525 1.791206 1.792340 0.000000 6.100044 5.064445 6.201040 3.448726 3.927434 7.595460 4.674905 5.417954 5.720284 2.174884 3.436806 8.261557 8.245593 1.095391 2.181840 5.756657 7.002257 7.049224 8.096719 8.120055 7.853840 2.510099 4.350495 9.343739 8.004894 8.192365 9.329204 7.979784 8.170944 0.000000 4.803401 6.154712 5.818465 3.941480 3.447563 6.266681 5.458389 4.699919 6.342783 3.441184 2.174986 7.086499 6.520364 2.181921 1.095159 6.117112 7.725108 7.339326 8.721046 8.555497 6.740832 4.350202 2.518795 8.131345 7.159723 6.871268 7.622739 6.185614 6.268886 2.517621 0.000000 4.026649 4.012896 3.625373 2.654984 2.877138 5.037357 2.783899 3.274993 2.184382 3.400283 3.716475 4.778399 6.263757 4.135845 4.265503 1.095716 3.447025 2.175369 3.924296 3.439856 5.404497 3.874788 4.357489 5.785926 4.096008 4.690719 7.106246 6.674569 6.220414 4.985523 5.175494 0.000000 6.000105 2.526409 3.827286 4.175276 4.988548 6.411315 2.675628 4.738826 2.164972 5.104469 6.382765 6.305982 7.907230 6.470239 7.017280 3.433937 1.094815 3.922387 2.188494 3.449432 5.975447 4.955734 7.106413 6.897699 5.316273 6.932510 8.440976 8.173586 8.439806 7.257360 8.111489 4.337698 0.000000 5.536753 5.813226 5.104272 5.064923 5.186066 6.028709 4.728826 5.076350 3.446855 5.842810 6.018949 5.119655 7.282138 6.592176 6.665385 2.176724 3.923497 1.095677 3.444288 2.179550 6.445512 6.138868 6.431392 5.849708 4.294193 4.899167 7.876904 7.989110 7.164717 7.364035 7.479455 2.503154 5.018002 0.000000 7.110012 4.922903 5.256311 6.020421 6.610405 7.218769 4.681703 6.133463 3.445698 6.993894 7.963021 6.566119 8.739214 8.279945 8.706481 3.924212 2.173795 3.443283 1.095569 2.181262 6.932759 6.893776 8.550966 6.945255 5.466818 7.074230 9.099469 9.283642 9.161981 9.079751 9.763527 5.019862 2.527041 4.348891 0.000000 6.914795 6.157141 5.770725 6.347311 6.680318 7.048776 5.429735 6.262685 3.930723 7.271050 7.813438 6.025619 8.459472 8.320936 8.559871 3.441411 3.439830 2.180105 2.182811 1.096006 7.137960 7.348875 8.272854 6.445361 4.995844 6.162284 8.840086 9.198871 8.597397 9.115391 9.500194 4.344286 4.358085 2.510720 2.512583 0.000000 C17H16O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18009999999987 AuxInfo=1/0/N:12,13,20,18,19,14,15,16,17,10,11,6,9,4,5,7,8,2,3,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:36OO1O1C3C3CC3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s1;s2s4;s1s3s5;s7;s4;s5;s6;s6;s10;s11s14;s9;s9;s16;s17;s18s19;s6;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3749511 0.3066180 0.2009420 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= 11628 NPrTT= 59808 LenC2= 10453 LenP2D= 33641. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 6.76D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 226 226 226 226 226 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -881.573304964311 -881.681816769071 -0.108511804759 -881.732957009127 -0.051140240057 -881.232992075001 0.499964934127 -881.917970053745 -0.684977978745 -881.940891664232 -0.022921610487 -881.950577700336 -0.009686036104 -881.951116895718 -0.000539195382 -881.951194859260 -0.000077963542 -881.951203626724 -0.000008767464 -881.951254583408 -0.000050956684 -881.951254783129 -0.000000199720 -881.951254894811 -0.000000111682 -881.951255099098 -0.000000204288 -881.951255142660 -0.000000043562 -881.951255142890 -0.000000000230 -881.951255143033 -0.000000000143 -881.951255143022 0.000000000011 -881.951255143 18 8.775357101695e+02 -5.015163570284e+03 1.776054713135e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777720. IVT= 183262 IEndB= 183262 NGot= 939524096 MDV= 574070929 LenX= 574070929 LenY= 574016664 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= 27028 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605120. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.14D-14 1.00D-09 XBig12= 4.37D+02 7.53D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 1.25D+02 2.42D+00. 108 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 5.00D-01 5.41D-02. 108 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 2.28D-04 1.06D-03. 76 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 3.52D-08 1.71D-05. 10 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 6.56D-12 1.70D-07. 3 vectors produced by pass 6 Test12= 1.14D-14 1.00D-09 XBig12= 1.83D-15 2.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 521 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.763 21.599 226.170 20.827 1.332 148.597 354.931 44.289 410.273 83.523 -1.176 329.645 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3057.900S 2018-01-29T19:05:45.000+01:00 -18.80522 -18.76168 -18.75069 -10.03179 -9.98994 -9.96650 -9.93923 -9.93440 -9.92605 -9.92426 -9.92387 -9.92280 -9.91867 -9.91586 -9.91479 -9.91338 -9.91140 -9.90828 -9.89656 -9.89232 -1.00689 -0.94582 -0.92996 -0.79947 -0.78195 -0.73149 -0.71198 -0.69857 -0.68700 -0.67990 -0.63152 -0.60997 -0.58745 -0.56118 -0.55493 -0.54473 -0.51125 -0.49881 -0.48415 -0.46387 -0.43725 -0.42650 -0.41976 -0.41498 -0.40880 -0.40507 -0.39833 -0.39223 -0.39002 -0.37887 -0.37119 -0.36166 -0.35822 -0.35088 -0.34883 -0.33855 -0.33094 -0.32384 -0.32044 -0.31901 -0.31746 -0.31049 -0.30252 -0.29234 -0.25854 -0.24546 -0.24423 -0.23388 -0.23198 -0.22529 -0.19957 -0.09906 -0.08492 -0.05477 -0.04139 -0.00545 -0.00099 0.05196 0.08064 0.08969 0.09540 0.09990 0.10465 0.10818 0.11181 0.12385 0.12636 0.13030 0.13432 0.13789 0.14465 0.14619 0.15150 0.15922 0.16441 0.17557 0.18222 0.18539 0.18655 0.19051 0.20349 0.20497 0.21262 0.21473 0.23584 0.23662 0.24379 0.24996 0.25329 0.26739 0.26876 0.27366 0.27589 0.28789 0.28976 0.29073 0.29629 0.29930 0.31418 0.31875 0.33164 0.33289 0.33827 0.34302 0.34790 0.35485 0.35918 0.36301 0.36993 0.37190 0.37410 0.37571 0.37954 0.39019 0.39413 0.40449 0.40656 0.41397 0.41895 0.42027 0.42762 0.43417 0.44997 0.45851 0.46419 0.47410 0.48300 0.49474 0.50294 0.50565 0.53357 0.54306 0.54820 0.55845 0.56678 0.59556 0.60481 0.60925 0.61866 0.62725 0.63483 0.64644 0.66774 0.68938 0.70505 0.71603 0.73006 0.74548 0.77304 0.78271 0.81902 0.82633 0.84450 0.85468 0.87180 0.89081 0.89762 0.91458 0.92150 0.93005 0.94657 0.95584 0.96660 0.98475 0.99244 0.99801 1.01108 1.02601 1.03987 1.05017 1.07167 1.08541 1.09974 1.11588 1.12569 1.13459 1.14157 1.14884 1.18261 1.19353 1.22963 1.25598 1.26454 1.27518 1.29923 1.32302 1.36338 1.47112 1.49501 1.68133 1.75422 1.77929 22.25950 22.40421 22.47875 22.49731 22.53546 22.55212 22.56516 22.59057 22.61043 22.62183 22.62786 22.65826 22.67783 22.68454 22.69290 22.76996 22.77686 41.52602 41.54814 41.58329 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.294276 -0.205971 -0.241312 0.256461 0.082349 0.045363 -0.007858 0.155048 0.345346 -0.369227 -0.345161 -0.684704 -0.687997 -0.225967 -0.223469 -0.365563 -0.350715 -0.234942 -0.233778 -0.234959 0.236474 0.265630 0.275705 0.213515 0.260697 0.217526 0.211759 0.232784 0.221921 0.237295 0.235586 0.248558 0.273285 0.228967 0.231113 0.230514 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 18 19 20 O O O C C C C C C C C C C C C C C C C C -0.294276 -0.205971 -0.241312 0.256461 0.082349 0.281838 -0.007858 0.155048 0.345346 -0.103597 -0.069456 0.007034 -0.021532 0.011329 0.012117 -0.117005 -0.077429 -0.005975 -0.002665 -0.004444 0.00000 1.02560533e+00 -5.41883228e-01 1.52609811e+00 2.02763259e+02 2.15986084e+01 2.26170035e+02 2.08269591e+01 1.33207973e+00 1.48596795e+02 -7.8229 -2.4877 -0.0008 -0.0005 -0.0004 8.3071 12.2802 37.8134 45.5007 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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 11.9666 37.7643 45.4179 55.3651 70.0134 86.7739 99.6264 116.6855 155.8788 175.7031 196.0814 220.9019 228.0102 255.7994 271.2825 291.3864 336.5845 367.4713 399.0383 402.8191 424.5567 431.7499 443.4369 455.0399 515.3308 572.4279 613.6092 632.5996 654.4351 676.2223 688.5984 700.4595 712.8292 769.5631 779.9079 789.0541 798.9054 817.3219 859.6830 892.5783 902.6450 919.6917 927.9733 942.8287 943.7165 973.6618 988.5424 989.8165 1002.5949 1004.7848 1024.8654 1035.4677 1045.6094 1083.3215 1099.6252 1121.1327 1152.6169 1157.1672 1172.9029 1176.7184 1182.1719 1186.8702 1240.7361 1259.6372 1285.0763 1317.0969 1328.4556 1337.5109 1377.0694 1381.9114 1387.5113 1397.9193 1425.8538 1435.0546 1457.7144 1465.4746 1470.0927 1473.0916 1478.7770 1488.2123 1551.4782 1572.4293 1591.8936 1595.8838 1608.0036 1609.9628 2989.0309 2992.6587 3029.2628 3084.1907 3093.0824 3098.0794 3104.3570 3125.4321 3134.7887 3135.5572 3146.3002 3150.4514 3158.0421 3164.5853 3168.6649 3179.6538 5.3856 3.6932 3.0156 4.4953 4.4209 5.7856 5.8178 5.1613 4.7162 4.8796 1.0415 3.7489 2.0383 1.7593 6.0351 3.7966 7.7668 3.9639 2.9790 2.8980 3.6828 4.8634 3.8281 3.4496 4.1843 4.6119 6.4489 6.1766 6.5455 5.3650 3.9202 1.6398 5.2500 2.1798 3.7428 2.2073 2.4691 5.5554 1.2483 1.5968 2.5372 4.4794 1.2228 1.3624 1.4664 1.4029 1.9057 2.7863 1.3449 1.3359 2.2345 5.0685 2.5732 1.5707 1.7842 2.1395 2.3310 2.0546 1.0612 1.0686 1.9190 1.1501 3.2966 1.9492 2.1776 1.3490 1.5478 1.3091 10.3791 1.2559 9.2288 1.2305 2.1761 2.2762 1.0529 1.0473 2.3748 1.0812 2.3179 1.0504 10.1892 7.2256 6.4915 7.8384 7.6656 6.4413 1.0356 1.0359 1.0866 1.0994 1.0987 1.1006 1.1007 1.0848 1.0882 1.0861 1.0929 1.0910 1.0963 1.0967 1.1004 1.0972 0.0005 0.0031 0.0037 0.0081 0.0128 0.0257 0.0340 0.0414 0.0675 0.0888 0.0236 0.1078 0.0624 0.0678 0.2617 0.1899 0.5184 0.3154 0.2795 0.2771 0.3911 0.5341 0.4435 0.4208 0.6547 0.8904 1.4306 1.4563 1.6517 1.4454 1.0952 0.4740 1.5717 0.7606 1.3413 0.8097 0.9285 2.1865 0.5435 0.7496 1.2180 2.2323 0.6204 0.7135 0.7695 0.7836 1.0972 1.6084 0.7965 0.7946 1.3828 3.2019 1.6576 1.0861 1.2711 1.5844 1.8246 1.6210 0.8602 0.8717 1.5801 0.9546 2.9900 1.8222 2.1188 1.3788 1.6093 1.3798 11.5963 1.4131 10.4681 1.4168 2.6067 2.7619 1.3183 1.3252 3.0239 1.3823 2.9864 1.3707 14.4505 10.5261 9.6922 11.7619 11.6781 9.8369 5.4515 5.4663 5.8748 6.1618 6.1929 6.2239 6.2500 6.2437 6.3008 6.2914 6.3742 6.3800 6.4418 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