Gaussian 09 GINC-KIMIK2028 CBGUSER 000224184 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 321.6278999999998 0 1 AuxInfo=1/0/N:22,23,21,18,19,13,14,16,17,9,15,10,20,11,12,8,1,7,6,4,5,2,3/E:(1,2)(4,5)(6,7)(8,9)(14,15)(20,21)(22,23)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1/rA:43ClOOO1O1O1NCCC3C3C3C3C3C3C3C3CCC3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s2s4s8;s3s5s8;s10;s10;s6s7;s13;s14;s2;s3;s1s16s17;s15;s18;s19;s9;s9;s7;s13;s14;s16;s17;s18;s18;s19;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19871.inp" -scrdir="/scratch/" chk=000224184.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 000224184 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 35 16 16 16 16 16 14 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 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 2 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 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 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 R38 R39 R40 R41 R42 R43 1 2 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 13 13 14 14 15 16 16 17 17 18 18 18 19 19 19 21 21 21 22 22 22 23 23 23 20 11 18 12 19 11 12 15 8 15 26 9 11 12 10 24 25 13 14 16 27 17 28 21 20 29 20 30 22 31 32 23 33 34 35 36 37 38 39 40 41 42 43 1.7282 1.3644 1.4709 1.36 1.4703 1.2055 1.2057 1.2172 1.4719 1.4068 1.0256 1.5437 1.5522 1.5632 1.5013 1.1216 1.1157 1.4043 1.4046 1.3966 1.0941 1.3965 1.0929 1.5013 1.3964 1.0895 1.3965 1.0894 1.5112 1.1044 1.1056 1.5121 1.1042 1.1059 1.0986 1.1034 1.0994 1.0971 1.099 1.1009 1.1005 1.0988 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 11 12 8 8 15 7 7 7 9 9 11 8 8 8 10 10 24 9 9 13 2 2 4 3 3 5 10 10 16 10 10 17 6 6 7 13 13 20 14 14 20 2 2 2 22 22 31 3 3 3 23 23 33 1 1 16 15 15 15 35 35 36 18 18 18 38 38 39 19 19 19 41 41 42 2 3 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 18 19 15 26 26 9 11 12 11 12 12 10 24 25 24 25 25 13 14 14 4 8 8 5 8 8 16 27 27 17 28 28 7 21 21 20 29 29 20 30 30 22 31 32 31 32 32 23 33 34 33 34 34 16 17 17 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 118.1628 118.0491 123.8881 115.6174 120.3097 113.735 111.0217 106.9214 108.2043 110.9991 105.6745 113.7556 108.2852 108.7147 110.5258 110.6541 104.4602 119.9171 120.2841 119.7856 123.2553 110.6301 126.1135 124.0057 109.8757 126.1184 120.4034 119.6866 119.9091 120.377 119.9867 119.6359 122.0134 124.2267 113.7593 118.6576 120.673 120.6688 118.6774 120.6659 120.6562 109.5157 108.2669 100.281 113.1239 113.6731 111.088 109.6835 108.3676 100.2171 113.0926 113.5831 111.0208 118.9668 118.9385 122.0946 112.6976 109.7997 112.3295 107.0319 107.8983 106.7767 111.5139 111.7392 111.4973 107.6251 107.3464 106.864 111.4021 111.5989 111.4823 107.0095 107.4498 107.6629 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D92 D93 D94 D95 18 18 11 11 11 19 19 12 12 12 15 15 15 26 26 26 8 8 26 26 7 7 7 11 11 11 12 12 12 7 7 9 9 12 12 7 7 9 9 11 11 8 8 24 24 25 25 9 9 14 14 9 9 13 13 10 10 27 27 10 10 28 28 6 6 6 7 7 7 13 13 29 29 14 14 30 30 2 2 2 31 31 31 32 32 32 3 3 3 33 33 33 34 34 34 2 2 2 2 2 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 11 11 18 18 18 12 12 19 19 19 8 8 8 8 8 8 15 15 15 15 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 21 21 21 21 21 21 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 4 8 22 31 32 5 8 23 33 34 9 11 12 9 11 12 6 21 6 21 10 24 25 10 24 25 10 24 25 2 4 2 4 2 4 3 5 3 5 3 5 13 14 13 14 13 14 16 27 16 27 17 28 17 28 20 29 20 29 20 30 20 30 35 36 37 35 36 37 1 17 1 17 1 16 1 16 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 2.5066 -177.8557 77.1933 -46.5696 -162.9897 0.3776 -179.799 77.0717 -46.8248 -163.1775 -44.9419 -167.2574 77.9428 139.9989 17.6834 -97.1165 2.0331 -178.2562 176.8721 -3.4173 -60.1491 63.1419 176.0719 63.7074 -173.0016 -60.0715 179.2305 -57.4785 55.4515 -5.5673 174.0577 -131.0395 48.5855 110.0078 -70.3672 -133.2895 46.5292 -8.7184 171.1004 108.3637 -71.8176 97.1008 -84.2261 -24.9595 153.7136 -140.1786 38.4945 179.3629 -0.2797 0.6831 -178.9594 -179.3699 0.4018 -0.6951 179.0767 -0.165 -179.8979 179.4768 -0.2562 0.1886 179.9253 -179.5839 0.1527 120.8246 1.6141 -117.0398 -58.8786 -178.0892 63.257 179.7711 -0.3548 -0.4959 179.3782 -179.7829 0.3429 0.4804 -179.3938 169.3548 48.8532 -70.6657 -69.7846 169.7138 50.195 58.1233 -62.3783 178.1029 -70.4033 49.1409 169.572 50.6843 170.2285 -69.3404 178.3911 -62.0647 58.3664 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 258 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 43 43 43 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= 16653 NPrTT= 83978 LenC2= 14497 LenP2D= 45102. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 6.87D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00167 0.00357 0.00438 0.00500 0.00557 0.00682 0.00713 0.00757 0.00861 0.01198 0.01527 0.02045 0.02070 0.02087 0.02113 0.02132 0.02135 0.02135 0.02137 0.02209 0.02231 0.02251 0.03723 0.04230 0.04419 0.04709 0.05108 0.05137 0.05271 0.05501 0.05576 0.05656 0.05676 0.05793 0.05881 0.06003 0.06302 0.06789 0.07541 0.08628 0.09157 0.11560 0.11622 0.12707 0.13717 0.13768 0.15078 0.15677 0.15800 0.15906 0.15961 0.15993 0.15999 0.16001 0.16009 0.16028 0.16052 0.16080 0.16322 0.16376 0.16794 0.17599 0.19826 0.21033 0.21866 0.22030 0.22284 0.22837 0.23069 0.23689 0.24128 0.24515 0.25000 0.25018 0.25073 0.25460 0.25886 0.26730 0.26834 0.27960 0.28188 0.29818 0.31165 0.31307 0.31497 0.31835 0.32131 0.32935 0.33039 0.33095 0.33223 0.33250 0.33259 0.33567 0.33623 0.33660 0.33783 0.33810 0.33928 0.34026 0.34070 0.34361 0.34527 0.34848 0.34876 0.35543 0.35932 0.37053 0.37998 0.41734 0.41765 0.43448 0.45158 0.45456 0.46098 0.46209 0.46580 0.51137 0.52367 0.83931 0.93262 1.01236 RFO step: Lambda=-3.84282447D-07. 1 2 3 0.00173858 0.00000193 0.00000000 0.00000166 0.00000017 0.00000017 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 R38 R39 R40 R41 R42 R43 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 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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 D92 D93 D94 D95 3.45447 2.62328 2.83911 2.60325 2.83604 2.36055 2.36077 2.40377 2.77163 2.61092 1.93108 2.97180 2.92897 2.97007 2.86983 2.08259 2.08187 2.68178 2.68279 2.66994 2.07108 2.67055 2.07162 2.87667 2.66034 2.06716 2.65976 2.06718 2.89002 2.08547 2.08094 2.89126 2.08574 2.08095 2.08549 2.08249 2.08810 2.08939 2.08459 2.08361 2.08361 2.08500 2.08971 2.03979 2.03037 2.12052 2.03749 2.11636 1.97269 1.92071 1.88715 1.89153 1.94998 1.83702 1.97531 1.85343 1.86412 1.93925 1.93966 1.88714 2.10661 2.11069 2.06587 2.16535 1.95741 2.16035 2.18145 1.94919 2.15123 2.11673 2.08469 2.08163 2.11633 2.08590 2.08090 2.12364 2.14005 2.01935 2.07047 2.11075 2.10194 2.07050 2.11028 2.10237 1.92595 1.88444 1.80346 1.95162 1.96532 1.92595 1.92918 1.88723 1.80093 1.95265 1.96165 1.92515 2.07831 2.07845 2.12639 1.97661 1.90630 1.90045 1.90679 1.89540 1.87563 1.90968 1.93908 1.93567 1.89017 1.88752 1.90044 1.93501 1.93619 1.91088 1.90127 1.88860 1.89073 0.03834 -3.11607 1.49466 -0.64308 -2.68349 -0.01415 -3.10200 1.48126 -0.66159 -2.70107 -1.19162 2.97419 0.97639 2.09056 -0.02682 -2.02462 0.06920 -3.05450 3.06387 -0.05982 -0.98126 1.15087 -3.12133 1.15252 -2.99853 -0.98755 -3.11448 -0.98235 1.02863 -0.03656 3.09226 -2.20175 0.92706 1.99293 -1.16144 -2.52089 0.67336 -0.33933 2.85492 1.70995 -1.37899 1.56417 -1.58281 -0.51929 2.61692 -2.62151 0.51469 -3.13624 0.02302 0.01060 -3.11332 3.13610 -0.01673 -0.01076 3.11959 -0.00082 -3.13439 3.12313 -0.01044 0.00112 3.13304 -3.12926 0.00265 2.86219 0.73296 -1.31048 -0.29748 -2.42671 1.81303 -3.14141 -0.00934 -0.00780 3.12428 3.14126 0.00918 0.00930 -3.12277 3.06533 0.97918 -1.13710 -1.12006 3.07697 0.96070 1.06021 -1.02594 3.14097 -1.14820 0.96672 3.05254 0.95603 3.07094 -1.12642 3.13319 -1.03508 1.05074 0.00002 0.00005 -0.00004 0.00006 -0.00003 -0.00005 0.00015 -0.00007 -0.00002 -0.00006 -0.00001 0.00005 0.00016 0.00000 0.00000 0.00001 -0.00004 0.00004 0.00003 0.00008 -0.00001 0.00009 0.00001 0.00011 0.00007 0.00000 0.00007 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00004 0.00000 0.00000 0.00002 -0.00002 -0.00005 0.00010 -0.00002 -0.00003 0.00005 -0.00004 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00010 0.00015 -0.00005 -0.00002 0.00005 -0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00004 0.00002 0.00002 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 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0.00007 -0.00018 -0.00009 -0.00167 -0.00155 -0.00146 -0.00212 -0.00200 -0.00191 -0.00006 0.00002 -0.00004 0.00004 0.00007 -0.00001 -0.00002 -0.00010 -0.00027 -0.00009 -0.00024 -0.00024 -0.00005 -0.00020 -0.00041 -0.00023 -0.00037 0.00023 0.00024 0.00028 0.00031 0.00032 0.00036 0.00024 0.00025 0.00029 0.00003 -0.00007 -0.00019 0.00011 -0.00011 -0.00003 0.00025 -0.00013 -0.00016 -0.00024 -0.00001 0.00019 0.00040 -0.00009 0.00009 0.00004 -0.00016 0.00010 0.00009 0.00021 -0.00003 0.00022 0.00001 0.00052 0.00016 0.00000 0.00017 0.00000 -0.00002 0.00007 0.00002 0.00004 0.00000 -0.00001 -0.00002 0.00002 -0.00002 0.00005 0.00000 0.00000 0.00002 0.00001 0.00006 0.00018 0.00000 0.00006 0.00011 -0.00007 -0.00015 0.00044 -0.00019 -0.00019 0.00032 -0.00022 0.00011 0.00004 0.00006 0.00004 -0.00011 -0.00013 0.00011 -0.00011 0.00000 -0.00013 0.00033 -0.00020 -0.00016 0.00049 -0.00036 -0.00001 -0.00006 0.00007 0.00002 -0.00005 0.00003 0.00003 0.00006 -0.00009 0.00005 -0.00006 0.00001 0.00002 -0.00002 0.00001 0.00015 -0.00011 0.00016 -0.00002 -0.00015 -0.00001 0.00011 0.00004 -0.00003 -0.00007 -0.00002 -0.00001 0.00004 0.00004 -0.00008 -0.00016 -0.00011 0.00001 0.00010 0.00005 0.00012 -0.00018 0.00002 0.00010 0.00002 0.00006 -0.00001 0.00001 0.00007 0.00000 -0.00003 -0.00002 -0.00003 0.00003 0.00031 0.00087 0.00087 0.00086 -0.00038 0.00025 -0.00043 -0.00043 -0.00042 0.00164 0.00166 0.00180 0.00083 0.00085 0.00099 -0.00148 -0.00101 -0.00062 -0.00015 -0.00148 -0.00135 -0.00145 -0.00115 -0.00102 -0.00112 -0.00136 -0.00122 -0.00133 -0.00129 -0.00101 -0.00126 -0.00099 -0.00142 -0.00114 0.00093 0.00154 0.00081 0.00142 0.00062 0.00123 0.00012 0.00023 -0.00003 0.00008 0.00019 0.00031 0.00007 0.00010 -0.00004 -0.00001 -0.00008 0.00006 0.00003 0.00017 0.00001 0.00004 -0.00002 0.00001 0.00000 0.00007 -0.00014 -0.00007 -0.00395 -0.00389 -0.00398 -0.00443 -0.00437 -0.00446 0.00002 0.00003 -0.00001 0.00000 -0.00002 -0.00003 -0.00009 -0.00010 0.00053 0.00061 0.00055 0.00047 0.00056 0.00049 0.00032 0.00041 0.00034 0.00009 0.00011 0.00011 0.00016 0.00018 0.00018 0.00008 0.00009 0.00010 3.45450 2.62322 2.83892 2.60336 2.83593 2.36051 2.36102 2.40363 2.77147 2.61068 1.93107 2.97199 2.92938 2.96998 2.86992 2.08262 2.08171 2.68189 2.68288 2.67014 2.07105 2.67077 2.07163 2.87718 2.66049 2.06716 2.65993 2.06718 2.89000 2.08553 2.08096 2.89130 2.08573 2.08094 2.08547 2.08251 2.08808 2.08944 2.08459 2.08361 2.08363 2.08501 2.08976 2.03996 2.03037 2.12058 2.03760 2.11629 1.97254 1.92115 1.88696 1.89135 1.95029 1.83680 1.97542 1.85347 1.86418 1.93929 1.93955 1.88700 2.10672 2.11058 2.06587 2.16522 1.95774 2.16015 2.18129 1.94968 2.15087 2.11672 2.08463 2.08171 2.11635 2.08585 2.08093 2.12366 2.14011 2.01926 2.07052 2.11068 2.10195 2.07052 2.11025 2.10237 1.92610 1.88432 1.80361 1.95160 1.96518 1.92594 1.92928 1.88726 1.80090 1.95259 1.96162 1.92514 2.07835 2.07849 2.12631 1.97645 1.90619 1.90046 1.90688 1.89546 1.87575 1.90950 1.93910 1.93577 1.89018 1.88758 1.90043 1.93503 1.93625 1.91088 1.90124 1.88858 1.89070 0.03837 -3.11576 1.49552 -0.64221 -2.68263 -0.01453 -3.10175 1.48083 -0.66202 -2.70149 -1.18998 2.97585 0.97819 2.09138 -0.02597 -2.02363 0.06771 -3.05551 3.06325 -0.05997 -0.98274 1.14953 -3.12278 1.15137 -2.99955 -0.98867 -3.11584 -0.98357 1.02730 -0.03785 3.09124 -2.20302 0.92608 1.99151 -1.16258 -2.51996 0.67489 -0.33851 2.85634 1.71057 -1.37776 1.56429 -1.58258 -0.51931 2.61700 -2.62132 0.51500 -3.13617 0.02312 0.01056 -3.11333 3.13602 -0.01667 -0.01073 3.11976 -0.00081 -3.13435 3.12312 -0.01043 0.00113 3.13311 -3.12939 0.00259 2.85824 0.72907 -1.31446 -0.30191 -2.43108 1.80857 -3.14139 -0.00931 -0.00781 3.12428 3.14124 0.00915 0.00921 -3.12288 3.06586 0.97979 -1.13655 -1.11958 3.07753 0.96119 1.06054 -1.02553 3.14131 -1.14811 0.96683 3.05264 0.95619 3.07112 -1.12624 3.13327 -1.03499 1.05083 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000160 0.000031 0.009664 0.001738 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.617369e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 13 13 14 14 15 16 16 17 17 18 18 18 19 19 19 21 21 21 22 22 22 23 23 23 20 11 18 12 19 11 12 15 8 15 26 9 11 12 10 24 25 13 14 16 27 17 28 21 20 29 20 30 22 31 32 23 33 34 35 36 37 38 39 40 41 42 43 1.828 1.3882 1.5024 1.3776 1.5008 1.2491 1.2493 1.272 1.4667 1.3816 1.0219 1.5726 1.5499 1.5717 1.5186 1.1021 1.1017 1.4191 1.4197 1.4129 1.096 1.4132 1.0963 1.5223 1.4078 1.0939 1.4075 1.0939 1.5293 1.1036 1.1012 1.53 1.1037 1.1012 1.1036 1.102 1.105 1.1057 1.1031 1.1026 1.1026 1.1033 1.1058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 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 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 11 12 8 8 15 7 7 7 9 9 11 8 8 8 10 10 24 9 9 13 2 2 4 3 3 5 10 10 16 10 10 17 6 6 7 13 13 20 14 14 20 2 2 2 22 22 31 3 3 3 23 23 33 1 1 16 15 15 15 35 35 36 18 18 18 38 38 39 19 19 19 41 41 42 2 3 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 18 19 15 26 26 9 11 12 11 12 12 10 24 25 24 25 25 13 14 14 4 8 8 5 8 8 16 27 27 17 28 28 7 21 21 20 29 29 20 30 30 22 31 32 31 32 32 23 33 34 33 34 34 16 17 17 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 116.8713 116.3314 121.4968 116.7398 121.2585 113.0271 110.0486 108.1256 108.3769 111.7255 105.2537 113.177 106.1938 106.8059 111.1111 111.1346 108.1249 120.6996 120.9338 118.3658 124.0654 112.1511 123.7792 124.9878 111.6802 123.2566 121.2795 119.4441 119.2688 121.2566 119.5133 119.227 121.6754 122.6159 115.7003 118.6291 120.9369 120.4323 118.6309 120.9101 120.4567 110.3489 107.9702 103.3304 111.8197 112.6047 110.3489 110.5337 108.1301 103.1855 111.8789 112.3942 110.303 119.0785 119.0862 121.8331 113.2515 109.223 108.888 109.2509 108.5987 107.4654 109.4166 111.1013 110.9057 108.2985 108.1467 108.8871 110.868 110.9353 109.4852 108.935 108.2088 108.3308 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 D92 D93 D94 18 18 11 11 11 19 19 12 12 12 15 15 15 26 26 26 8 8 26 26 7 7 7 11 11 11 12 12 12 7 7 9 9 12 12 7 7 9 9 11 11 8 8 24 24 25 25 9 9 14 14 9 9 13 13 10 10 27 27 10 10 28 28 6 6 6 7 7 7 13 13 29 29 14 14 30 30 2 2 2 31 31 31 32 32 32 3 3 3 33 33 33 34 34 2 2 2 2 2 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 11 11 18 18 18 12 12 19 19 19 8 8 8 8 8 8 15 15 15 15 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 21 21 21 21 21 21 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 4 8 22 31 32 5 8 23 33 34 9 11 12 9 11 12 6 21 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-64.5394 179.5184 -59.3058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 321.6278999999998 AuxInfo=1/0/N:22,23,21,18,19,13,14,16,17,9,15,10,20,11,12,8,1,7,6,4,5,2,3/E:(1,2)(4,5)(6,7)(8,9)(14,15)(20,21)(22,23)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1/rA:43ClOOO1O1O1NCCC3C3C3C3C3C3C3C3CCC3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s2s4s8;s3s5s8;s10;s10;s6s7;s13;s14;s2;s3;s1s16s17;s15;s18;s19;s9;s9;s7;s13;s14;s16;s17;s18;s18;s19;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.761905 0.000000 8.591710 4.452590 0.000000 6.977775 2.262472 3.550640 0.000000 9.240533 3.599225 2.266537 3.722130 0.000000 7.114550 4.795885 3.662284 5.301315 3.944130 0.000000 6.751660 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 0.74381 1.22406 0.97422 1.01013 1.08511 0.92436 1.78339 1.80284 1.80292 0.22829 0.22734 0.22733 0.68371 0.92444 0.92544 0.53151 0.96147 0.96345 1.13231 0.85933 0.94413 0.88788 1.20297 1.04722 1.19979 0.40787 0.22867 0.37062 1.13234 0.85929 0.94983 0.88220 1.06902 1.19833 1.17691 0.23855 0.37691 0.35172 1.13243 0.85919 0.97146 0.84200 1.07584 1.24851 1.09163 0.37758 0.38330 0.21357 1.13244 0.85920 0.97355 0.82963 1.22601 1.08014 1.10821 0.32902 0.32647 0.32818 1.13240 0.85926 0.96577 0.85105 1.03597 1.12076 1.26819 0.36848 0.26273 0.38150 1.15915 0.83109 0.81479 0.77074 1.17065 0.99584 0.94406 0.47049 0.13084 0.14015 1.17436 0.81372 0.72841 0.60880 0.86659 0.89467 0.80804 0.03270 0.02753 -0.08412 1.17419 0.81407 0.71310 0.75500 0.88363 0.89862 0.91439 0.05280 0.21734 0.24689 1.17434 0.81388 0.75446 0.37961 0.91003 0.84832 0.84691 -0.17486 -0.02683 -0.05107 1.17452 0.81372 0.79925 0.24328 0.75808 0.87161 0.84953 0.14327 0.06126 0.08581 1.17453 0.81380 0.80113 0.22598 0.91887 0.77773 0.78108 0.04111 0.12767 0.10024 1.17437 0.81396 0.75382 0.55686 0.92815 0.85126 0.84710 0.05573 0.20552 0.21776 1.17435 0.81397 0.75234 0.55131 0.92607 0.85259 0.85350 0.04309 0.22279 0.21016 1.17451 0.81411 0.79669 0.21132 0.74981 0.84151 0.91133 0.13128 0.07397 0.04288 1.17435 0.81403 0.75087 0.51312 0.93045 0.85470 0.84858 0.03129 0.16105 0.15284 1.17434 0.81404 0.75042 0.51552 0.93403 0.84852 0.85193 0.05114 0.14383 0.15489 1.17443 0.81414 0.75395 0.59868 0.91104 0.69370 0.97806 0.11141 0.04011 0.18117 1.17442 0.81417 0.75387 0.59287 0.67397 0.94602 0.96602 0.05190 0.12968 0.15102 1.17438 0.81397 0.75395 0.61715 0.78754 0.90473 0.90436 -0.06534 0.13210 0.13368 1.17415 0.81428 0.72468 0.72260 0.92924 0.94979 0.87951 0.21130 0.26266 0.15641 1.17418 0.81439 0.72745 0.67196 0.88844 0.90535 0.94507 0.14636 0.17582 0.23122 1.17419 0.81439 0.72757 0.67231 0.92707 0.89228 0.91876 0.21324 0.15488 0.19115 0.49646 0.21065 0.50378 0.23867 0.48419 0.16933 0.51361 0.20686 0.51531 0.21268 0.51501 0.23116 0.51525 0.23197 0.51077 0.25500 0.51451 0.26248 0.51128 0.25730 0.51426 0.26149 0.50730 0.24541 0.50431 0.23733 0.50665 0.24719 0.50970 0.26209 0.50884 0.25434 0.50856 0.23368 0.50910 0.23534 0.50923 0.25457 0.51031 0.26411 -1.5663 3.5597 1.0416 4.0261 -146.0222 -136.3144 -135.3660 8.1990 10.4720 1.2230 -6.7880 2.9198 3.8682 8.1990 10.4720 1.2230 -295.3250 131.5110 54.6569 -37.3801 24.3860 -21.1666 -48.5851 15.6318 8.6545 -18.6041 -7049.5277 -2684.1948 -1694.4956 845.0227 356.9188 634.2208 136.2422 154.3102 86.3851 -1631.0921 -1419.7086 -811.2896 -21.8652 112.4774 228.5258 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 0 0 0 0 0 0 0 321.6278999999998 AuxInfo=1/0/N:22,23,21,18,19,13,14,16,17,9,15,10,20,11,12,8,1,7,6,4,5,2,3/E:(1,2)(4,5)(6,7)(8,9)(14,15)(20,21)(22,23)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1/rA:43ClOOO1O1O1NCCC3C3C3C3C3C3C3C3CCC3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s2s4s8;s3s5s8;s10;s10;s6s7;s13;s14;s2;s3;s1s16s17;s15;s18;s19;s9;s9;s7;s13;s14;s16;s17;s18;s18;s19;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.804004 0.000000 8.858324 4.465332 0.000000 7.287687 2.330242 3.357674 0.000000 9.374898 3.707448 2.330667 3.770087 0.000000 7.914216 4.819686 3.497654 5.271087 3.247301 0.000000 6.804956 2.578267 3.594523 3.658063 2.849272 2.317903 0.000000 6.937927 2.439654 2.442882 2.472980 2.486841 2.822010 1.466681 0.000000 6.170987 3.569986 2.708516 2.992370 3.769964 3.122100 2.535489 1.572607 0.000000 4.652350 3.736790 4.216229 3.572088 5.030319 3.964867 3.034022 2.580559 1.518650 0.000000 6.904190 1.388182 3.255439 1.249148 3.135550 4.331103 2.472270 1.549946 2.532255 3.084548 0.000000 8.474731 3.425540 1.377582 3.031300 1.249266 2.886601 2.460825 1.571694 2.602525 3.966107 2.480800 0.000000 4.110064 4.520015 5.172133 4.865665 5.730307 3.878115 3.296875 3.427433 2.553594 1.419137 4.165860 4.795633 0.000000 4.110238 3.866744 5.004256 3.429455 5.887346 5.325096 4.057341 3.440492 2.557013 1.419670 3.304230 4.826535 2.437988 0.000000 7.377119 3.935387 3.959186 4.900771 3.185000 1.272020 1.381638 2.485455 3.175036 3.736185 3.779975 2.969337 3.602062 4.990858 0.000000 2.797322 5.270409 6.534174 5.786859 7.024058 5.170097 4.428826 4.674029 3.858782 2.468250 5.145339 6.126569 1.412870 2.827541 4.765646 0.000000 2.797181 4.716830 6.401161 4.633209 7.154108 6.338048 5.025866 4.683875 3.861296 2.468719 4.469929 6.151225 2.827493 1.413194 5.895403 2.460303 0.000000 7.237666 1.502393 5.592131 2.784108 4.853548 6.317720 4.074065 3.838571 4.828273 4.840521 2.463648 4.670565 5.690184 4.571747 5.418652 6.223052 5.209962 0.000000 10.351439 5.660596 1.500769 4.497276 2.778320 4.405899 4.840786 3.840955 4.192503 5.705644 4.527166 2.446244 6.619875 6.470656 5.016250 7.999436 7.875545 6.673706 0.000000 1.828028 5.331861 7.032703 5.664988 7.624690 6.248179 5.154383 5.164853 4.342962 2.824323 5.245347 6.679756 2.425718 2.425757 5.776001 1.407789 1.407484 5.987066 8.525124 0.000000 7.721743 4.663122 5.424806 6.105090 4.262987 2.454126 2.459756 3.840375 4.581737 4.845702 4.896161 4.338434 4.388736 6.028511 1.522266 5.259434 6.700793 6.027067 6.376973 6.345342 0.000000 8.765959 2.488773 5.833989 3.363918 4.773221 6.913981 4.826125 4.542486 5.753215 6.069132 3.225462 4.906825 6.974905 5.908790 6.074558 7.639659 6.671081 1.529331 6.627405 7.480622 6.653342 0.000000 11.036661 5.820129 2.490774 4.408124 3.323344 5.690284 5.650198 4.537822 5.056747 6.495084 4.735313 3.205500 7.582126 7.003521 6.085765 8.900123 8.408343 6.531559 1.529987 9.238986 7.402585 6.215863 0.000000 6.648101 4.439015 2.693647 3.978736 3.864209 2.469906 2.792447 2.157383 1.102057 2.174038 3.460563 2.756186 2.708849 3.421242 2.922513 4.099980 4.606417 5.792650 4.033278 4.850307 4.353480 6.639819 5.171631 0.000000 6.650976 3.956659 2.442964 2.660685 4.026043 3.976788 3.443289 2.165324 1.101678 2.174045 2.688956 2.787514 3.419478 2.712905 4.152110 4.606155 4.104421 5.011107 3.845676 4.852604 5.604870 5.828704 4.528995 1.784269 0.000000 6.665380 2.056463 4.400369 3.765225 3.360659 3.236681 1.021885 2.131694 3.270989 3.459719 2.517362 3.177024 3.671131 4.237093 2.102003 4.562506 5.033244 3.450409 5.618464 5.149050 2.620657 4.256463 6.251115 3.708660 4.122115 0.000000 4.967840 4.919459 5.059282 5.379928 5.493630 3.108598 3.116486 3.491598 2.755833 2.178123 4.556781 4.653204 1.095970 3.432839 2.989561 2.170590 3.923295 6.238515 6.413565 3.418268 3.709843 7.403896 7.534432 2.501941 3.742433 3.651978 0.000000 4.967792 3.795883 4.749858 2.777312 5.780162 5.777177 4.432987 3.512877 2.762521 2.179585 3.046641 4.708912 3.433537 1.096252 5.493038 3.923697 2.170659 4.293492 6.137268 3.418260 6.644901 5.504788 6.460917 3.748261 2.510304 4.612565 4.341831 0.000000 2.924482 6.094274 7.342264 6.801098 7.711169 5.523383 5.023913 5.486536 4.739176 3.461592 6.072354 6.888571 2.186757 3.921358 5.126269 1.093894 3.447864 7.072777 8.772366 2.176816 5.361588 8.477826 9.761917 4.809001 5.558945 5.132231 2.511146 5.017450 0.000000 2.924822 5.232726 7.131933 5.002254 7.919586 7.365300 5.934114 5.501388 4.742475 3.461973 5.040353 6.927183 3.921312 2.186773 6.896038 3.448081 1.093904 5.438255 8.571653 2.176810 7.694289 6.884815 8.958440 5.559666 4.814283 5.858733 5.017027 2.510458 4.345766 0.000000 6.914181 2.120883 5.668988 2.458133 5.369827 6.757572 4.594131 4.078481 4.766675 4.674141 2.580173 4.974260 5.675310 4.116837 5.974771 6.137250 4.718594 1.103582 6.789925 5.695884 6.739699 2.193484 6.577733 5.820010 4.761182 4.119475 6.367471 3.650998 7.074784 4.780932 0.000000 6.919035 2.057354 6.466861 3.765378 5.591281 6.707322 4.393402 4.470235 5.413399 5.181331 3.277771 5.454468 5.809847 4.888184 5.672823 6.139017 5.266519 1.101188 7.604243 5.869333 6.036023 2.201385 7.556462 6.345058 5.744692 3.585065 6.373153 4.796233 6.886875 5.464767 1.809884 0.000000 10.792237 5.892790 2.121650 5.131493 2.477312 4.097807 4.794161 4.091221 4.656945 6.160861 4.932223 2.570854 6.909730 7.070454 4.742531 8.311599 8.447173 6.985050 1.103724 8.969890 5.956529 6.859248 2.194909 4.366296 4.544471 5.566937 6.556121 6.854880 8.994564 9.214628 7.262645 7.845498 0.000000 10.558184 6.484435 2.053990 5.152226 3.771616 4.767842 5.507800 4.473735 4.461529 5.946708 5.262524 3.263796 6.824000 6.722255 5.567919 8.197136 8.112161 7.526367 1.101190 8.741019 6.968368 7.588232 2.199369 4.141196 4.012531 6.368069 6.590045 6.402995 8.949262 8.810842 7.546453 8.453446 1.809499 0.000000 7.230433 4.300804 5.988505 6.063651 4.744951 3.354543 2.589013 4.054905 4.859017 4.863265 4.819014 4.809130 4.373040 5.872692 2.204904 5.024835 6.383927 5.530414 7.046274 5.989224 1.103594 6.244872 7.938202 4.849671 5.892825 2.325441 3.899101 6.521346 5.110470 7.315276 6.290304 5.360510 6.710076 7.702391 0.000000 7.715550 5.600442 6.023324 6.924205 5.128905 2.679958 3.280371 4.571555 5.015113 5.156723 5.746785 5.093416 4.437834 6.412187 2.153220 5.205914 6.979974 6.981932 6.963828 6.436454 1.102004 7.698201 8.120978 4.608126 6.072921 3.548442 3.585065 7.139984 5.110104 8.018929 7.629957 6.953722 6.532109 7.422706 1.798411 0.000000 8.795853 5.099547 5.649954 6.557470 4.138165 2.871691 3.068138 4.359692 5.302508 5.764169 5.366741 4.516151 5.432681 6.935102 2.151115 6.351048 7.686904 6.402553 6.386098 7.406978 1.104975 6.791564 7.358394 5.047953 6.247290 3.186946 4.745966 7.455233 6.466010 8.656753 7.211971 6.449526 5.801914 7.047745 1.793528 1.779414 0.000000 9.225071 3.442965 6.846228 4.170997 5.849538 8.005281 5.877877 5.591354 6.718989 6.924600 4.200799 5.982045 7.836808 6.595554 7.139999 8.383455 7.225222 2.164619 7.599414 8.083411 7.656634 1.105660 7.060663 7.651571 6.735870 5.253078 8.341238 6.132810 9.223952 7.291164 2.555156 2.543202 7.869356 8.548146 7.170934 8.696253 7.794591 0.000000 9.210997 2.724618 6.006121 4.042893 4.536371 6.703460 4.687013 4.677125 6.059867 6.445523 3.623928 4.917607 7.205304 6.489525 5.797908 7.912772 7.260847 2.184135 6.719844 7.916318 6.187684 1.103118 6.397809 6.831432 6.278914 4.046202 7.496333 6.219076 8.660736 7.586017 3.110166 2.555265 6.772696 7.742616 5.768506 7.267909 6.181801 1.790316 0.000000 9.195010 2.793703 5.195163 2.902433 4.324485 6.796156 4.909512 4.345720 5.523235 6.063638 3.044818 4.437212 7.112222 5.937920 6.130053 7.916251 6.870437 2.181279 5.846513 7.785325 6.905277 1.102598 5.273126 6.384053 5.429393 4.551894 7.512387 5.394389 8.814912 7.098981 2.518738 3.113276 6.153695 6.801193 6.662350 7.945268 7.007485 1.788179 1.794445 0.000000 10.999016 5.241124 2.801306 4.100350 2.844681 5.697645 5.338581 4.345928 5.177191 6.551452 4.341926 3.029602 7.629411 7.024202 5.882523 8.913892 8.397136 5.849678 2.181383 9.227386 7.087827 5.355224 1.102598 5.420224 4.777306 5.794131 7.608249 6.487191 9.774716 8.929783 6.011144 6.862637 2.518140 3.111623 7.528430 7.913707 6.969621 6.186850 5.458152 4.411878 0.000000 10.715642 5.832349 2.719827 4.051970 3.988465 6.175593 5.941940 4.656596 4.957270 6.301385 4.647060 3.595398 7.508367 6.616873 6.533293 8.760756 8.002969 6.414859 2.182788 8.952381 7.924853 6.192275 1.103336 5.209156 4.227312 6.516093 7.601259 5.946745 9.689708 8.452496 6.276616 7.480152 3.109869 2.553541 8.385245 8.635903 8.008681 6.959891 6.559713 5.207257 1.795158 0.000000 12.111715 6.874943 3.444201 5.491361 4.143340 6.472043 6.636492 5.590706 6.084875 7.546139 5.828587 4.184786 8.600326 8.077712 6.957436 9.938115 9.485546 7.549508 2.166199 10.308496 8.226124 7.116699 1.105824 6.102988 5.550005 7.251024 8.494786 7.526483 10.777731 10.031170 7.612194 8.576446 2.560192 2.538382 8.823420 8.914402 8.087862 7.916360 7.246551 6.141747 1.789014 1.790990 0.000000 0.3255084 0.1389382 0.1265263 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= 265 265 265 265 265 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 16653 NPrTT= 83978 LenC2= 14410 LenP2D= 44683. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 7.83D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 264 264 265 265 265 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1510.67425143207 -1510.53265540489 0.141596027179 -1511.01566537546 -0.483009970569 -1511.08138110448 -0.065715729014 -1511.22497670904 -0.143595604560 -1511.23220628510 -0.007229576065 -1511.23318567178 -0.000979386681 -1511.23345269989 -0.000267028107 -1511.23347905426 -0.000026354369 -1511.23354926059 -0.000070206331 -1511.23354748228 0.000001778312 -1511.23355000810 -0.000002525818 -1511.23355001916 -0.000000011059 -1511.23355008462 -0.000000065465 -1511.23355008981 -0.000000005183 -1511.23355009013 -0.000000000321 -1511.23355009010 0.000000000025 -1511.23355009004 0.000000000059 -1511.23355009 18 1.506241787832e+03 -7.919091067368e+03 2.717152389559e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114875. IVT= 253824 IEndB= 253824 NGot= 939524096 MDV= 187267902 LenX= 187267902 LenY= 187190177 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.16221764e-01 1.40048209e+00 4.09786894e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 17 8 8 8 8 8 7 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 1 1 1 1 0.046450695 -0.003372208 -0.000615207 0.001629496 -0.005368772 0.018200196 0.007519702 -0.009762429 -0.009804448 -0.008614126 0.013258529 -0.066289538 -0.035449426 0.040709151 0.044296665 -0.023485200 -0.065459974 -0.023010680 0.004426250 -0.000973035 0.005324298 -0.004910758 -0.000143659 0.004441917 -0.012184472 -0.020775253 -0.013684748 -0.009287952 -0.000184351 0.000420503 0.001166432 -0.021322517 0.055055415 0.036111658 -0.030095821 -0.032671896 -0.003398584 -0.005022144 0.005440555 -0.001865765 0.005071744 -0.004751122 0.015262066 0.068902429 0.009201580 0.001335799 -0.004782656 0.004586788 0.002044640 0.004810348 -0.004621723 0.009754128 0.001310101 0.006146128 -0.001595291 -0.010870339 -0.002041770 -0.021850456 0.001916648 0.000345012 0.003490986 -0.005661218 0.018169955 -0.009821255 0.006986065 -0.004340685 -0.004293110 0.010728178 -0.003320366 0.006035473 0.012873422 -0.001649975 0.003720847 0.004783810 0.007819076 0.000604839 -0.003206603 -0.001287756 -0.000299870 -0.000358665 -0.000524447 -0.000635496 -0.000096702 -0.001574444 0.002425378 -0.001946918 0.001465752 0.002704337 0.001261417 -0.001884506 0.000338763 0.002300708 0.000294159 0.000672877 0.006077270 -0.005252468 -0.002389221 -0.000021791 -0.000932680 -0.007384824 0.002728288 0.001387618 0.003705996 0.003224436 -0.001781749 -0.000754812 -0.000019712 -0.002878894 -0.002572142 0.004092831 -0.000197871 0.003444488 0.004462779 -0.000276452 0.000390523 -0.000612720 0.004582914 0.000843640 -0.001064360 -0.002068362 -0.000214954 0.000422738 0.002523484 0.002286047 -0.002518739 -0.003303412 -0.005357349 -0.002280308 -0.000936815 0.068902429 0.015932406 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1511.26013067523 -1511.26022437041 -0.000093695179 -1511.26022270715 0.000001663264 -1511.26023884618 -0.000016139036 -1511.26023871387 0.000000132313 -1511.26023912206 -0.000000408190 -1511.26023951971 -0.000000397654 -1511.26023955231 -0.000000032594 -1511.26023955434 -0.000000002035 -1511.26023955462 -0.000000000278 -1511.26023955469 -0.000000000074 -1511.26023955 11 1.504989776428e+03 -7.855322720561e+03 2.685984512240e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114875. IVT= 253824 IEndB= 253824 NGot= 939524096 MDV= 187267902 LenX= 187267902 LenY= 187190177 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.701014 -18.831900 -18.812145 -18.782645 -18.765563 -18.735532 -14.032861 -10.054149 -10.038274 -10.006304 -9.992746 -9.975888 -9.967483 -9.959505 -9.923671 -9.921170 -9.920914 -9.916006 -9.915946 -9.908805 -9.907234 -9.904686 -9.895301 -9.180043 -7.005726 -6.992120 -6.991792 -1.033424 -1.015813 -0.955573 -0.950960 -0.937510 -0.859047 -0.809070 -0.766397 -0.741186 -0.717507 -0.701741 -0.689581 -0.684550 -0.660639 -0.622787 -0.605295 -0.585857 -0.564141 -0.548993 -0.529562 -0.525778 -0.507280 -0.496538 -0.470986 -0.460724 -0.440410 -0.434241 -0.428597 -0.427731 -0.417767 -0.415477 -0.410807 -0.406300 -0.398410 -0.395525 -0.387712 -0.386861 -0.372895 -0.368932 -0.362924 -0.358722 -0.356092 -0.349138 -0.347656 -0.343853 -0.341345 -0.335272 -0.325732 -0.322587 -0.316085 -0.312246 -0.307345 -0.296708 -0.283952 -0.280436 -0.267247 -0.261830 -0.251502 -0.239839 -0.235873 -0.227085 -0.216492 -0.206337 -0.077852 -0.051011 -0.047384 -0.044603 -0.025560 -0.013888 0.025801 0.047534 0.066501 0.077159 0.080697 0.085778 0.094259 0.097647 0.104837 0.107882 0.115306 0.121012 0.127771 0.131715 0.139214 0.145600 0.146892 0.151849 0.154480 0.155147 0.161536 0.163759 0.166213 0.168039 0.172730 0.177501 0.179233 0.182474 0.186581 0.193097 0.197630 0.203705 0.212668 0.220761 0.227314 0.234721 0.246890 0.248782 0.253690 0.258338 0.265123 0.268423 0.271675 0.273776 0.280043 0.282005 0.291364 0.295192 0.299310 0.300506 0.303492 0.312066 0.328538 0.331674 0.339079 0.341161 0.348763 0.356270 0.359246 0.369149 0.376105 0.377944 0.384418 0.392758 0.402023 0.408295 0.412761 0.417191 0.421737 0.428051 0.435524 0.448059 0.461242 0.462360 0.464977 0.485064 0.490939 0.510616 0.511649 0.522506 0.531285 0.542222 0.556664 0.558869 0.567974 0.591225 0.604756 0.618755 0.620651 0.633810 0.643627 0.647111 0.665574 0.688628 0.701451 0.719734 0.727541 0.729742 0.756608 0.761240 0.770515 0.789256 0.800273 0.803321 0.812516 0.831597 0.843176 0.847387 0.863385 0.869838 0.875676 0.883595 0.893234 0.901040 0.910617 0.931523 0.949208 0.967343 0.979664 0.987804 0.994120 1.003728 1.012787 1.030283 1.044903 1.056245 1.066666 1.068473 1.074918 1.076023 1.085360 1.088573 1.094304 1.112653 1.120545 1.138523 1.150157 1.188799 1.201719 1.213696 1.231382 1.241531 1.260640 1.289944 1.320253 1.359088 1.377704 1.438863 1.488490 1.539319 1.684902 1.731245 1.750230 1.774090 1.827103 5.876834 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5PY 5PZ 6PX 6PY 6PZ 7 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 0.74383 1.22403 0.97453 1.01049 1.08679 0.92796 1.78188 1.80277 1.80294 0.22894 0.22769 0.22757 0.65754 0.91936 0.92284 0.56864 0.97987 0.97779 1.13238 0.85930 0.94707 0.90225 1.19566 1.03532 1.18942 0.40598 0.24403 0.38309 1.13240 0.85925 0.95183 0.90024 1.05119 1.21540 1.15107 0.24183 0.41009 0.33151 1.13253 0.85912 0.97524 0.86280 1.07204 1.25142 1.05379 0.38459 0.40100 0.23023 1.13253 0.85913 0.97626 0.85644 1.22794 1.04738 1.10184 0.35449 0.35324 0.31629 1.13251 0.85919 0.96971 0.87399 1.03345 1.08326 1.26285 0.33669 0.31181 0.41337 1.15915 0.83106 0.81924 0.75080 1.12511 1.03902 0.95428 0.39891 0.20459 0.14338 1.17440 0.81374 0.72971 0.61012 0.86537 0.88191 0.80783 0.02833 0.01630 -0.06708 1.17423 0.81406 0.71881 0.73733 0.87337 0.89494 0.91779 0.05733 0.21729 0.23942 1.17439 0.81392 0.75370 0.40231 0.90265 0.82525 0.85482 -0.16785 0.01884 -0.10655 1.17461 0.81373 0.79923 0.27872 0.74309 0.85986 0.83368 0.14903 0.06553 0.08348 1.17463 0.81384 0.80084 0.25580 0.89651 0.75147 0.78418 0.04724 0.14601 0.07529 1.17440 0.81399 0.75405 0.56292 0.91731 0.83145 0.85959 0.05772 0.21489 0.20188 1.17439 0.81401 0.75261 0.56585 0.91596 0.82758 0.86843 0.05600 0.22355 0.20744 1.17457 0.81415 0.79562 0.23919 0.76510 0.80894 0.89877 0.10908 0.08364 0.05717 1.17438 0.81407 0.75232 0.52396 0.92057 0.83527 0.86211 0.02420 0.17178 0.14339 1.17438 0.81408 0.75216 0.52433 0.92327 0.83108 0.86357 0.03793 0.17013 0.13403 1.17446 0.81415 0.75286 0.61129 0.91661 0.68079 0.96961 0.12669 0.03829 0.17121 1.17445 0.81417 0.75263 0.60805 0.65145 0.94127 0.97809 0.05527 0.12650 0.15276 1.17452 0.81399 0.75066 0.65380 0.74336 0.88016 0.90514 -0.04739 0.14371 0.09129 1.17418 0.81432 0.72557 0.72071 0.92585 0.94206 0.87285 0.21609 0.23390 0.16161 1.17422 0.81440 0.72785 0.67655 0.88949 0.89312 0.93909 0.15438 0.16065 0.22572 1.17422 0.81440 0.72772 0.67669 0.91759 0.88228 0.92071 0.19868 0.14908 0.20341 0.50609 0.21673 0.50827 0.22425 0.48295 0.16583 0.51449 0.23257 0.51357 0.22705 0.51187 0.23420 0.51196 0.23418 0.51005 0.25029 0.51533 0.25574 0.50997 0.24936 0.51569 0.25731 0.50970 0.26943 0.50459 0.24334 0.50275 0.23820 0.50620 0.27151 0.50799 0.25845 0.50802 0.23989 0.50853 0.24234 0.50804 0.25825 0.50681 0.27481 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 37 38 39 40 41 42 43 Cl O O O O O N 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 H H H H -0.065451 -0.294509 -0.244825 -0.222760 -0.225530 -0.276829 -0.425522 0.139383 -0.644568 0.528510 0.199036 0.254210 -0.388205 -0.405826 0.253786 -0.222055 -0.224955 -0.255966 -0.254646 -0.109231 -0.787149 -0.655483 -0.664796 0.277180 0.267483 0.351220 0.252940 0.259373 0.253926 0.253860 0.239654 0.228934 0.240673 0.227000 0.220869 0.252072 0.259049 0.222287 0.233556 0.252087 0.249132 0.233706 0.218378 0.00000 -2.24211637e-01 1.44943998e+00 1.81883449e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5699 3.6841 0.4623 3.7565 -149.6655 -134.9732 -136.5235 5.8073 12.4258 1.1343 -9.2781 5.4142 3.8639 5.8073 12.4258 1.1343 -327.7093 135.9792 47.3949 -34.5995 35.4760 -27.9028 -41.1944 15.5657 8.8677 -26.1842 -7616.2063 -2547.9177 -1759.0364 819.9839 433.5283 611.1932 130.1104 182.6623 94.2440 -1713.3194 -1517.6009 -806.0240 -9.0567 138.7296 213.2858 0 -1511.2602396 9.976E-9 4.281E-5 -6.8980068,4.0253123,2.8726945,4.3175959,9.238299,0.8433612 C01 [X(C16H20Cl1N1O5)] -0.2242116 1.44944 0.1818834 @ 0.000021877 -0.000003749 -0.000006265 0.000000574 0.000148113 -0.000078077 -0.000075987 -0.000026301 -0.000047545 0.000019997 0.000006371 0.000055761 -0.000079177 0.000095971 0.000090637 0.000040289 0.000054181 0.000021884 -0.000088604 -0.000103774 0.000017739 -0.000006273 -0.000018554 0.000121321 -0.000001379 -0.000012159 -0.000049647 -0.000025724 -0.000012942 -0.000016218 0.000012952 0.000013176 -0.000105519 0.000122151 -0.000063213 -0.000046027 -0.000047919 -0.000040281 0.000045719 -0.000071555 0.000019119 -0.000025547 -0.000045960 -0.000017108 -0.000167461 0.000036236 -0.000024759 0.000024522 0.000045477 0.000031393 -0.000046045 -0.000013780 -0.000031574 0.000061787 0.000042359 -0.000002344 0.000007625 0.000060075 -0.000001668 -0.000005268 0.000116879 0.000011833 0.000113081 -0.000010936 -0.000020275 0.000001110 0.000005423 -0.000004018 0.000005101 0.000005138 -0.000010732 -0.000003106 0.000013996 -0.000011295 0.000036119 -0.000013487 -0.000016045 0.000015740 -0.000011013 0.000010655 -0.000014587 -0.000010234 0.000011519 -0.000003789 -0.000005320 -0.000007626 -0.000002980 -0.000002018 0.000004557 -0.000004397 0.000011439 -0.000008626 -0.000012290 0.000008487 0.000021272 -0.000003402 -0.000007427 0.000001863 -0.000000279 0.000000284 0.000011073 0.000001866 -0.000019214 -0.000005257 -0.000015133 -0.000015067 -0.000028110 0.000007860 -0.000017645 -0.000006271 -0.000013508 0.000024816 0.000005056 0.000003068 0.000006245 0.000005579 0.000012042 -0.000005246 -0.000006510 0.000016714 -0.000000220 0.000013979 0.000009162 -0.000002354 0.000008952 -0.000004758 -0.000018153 0.000008527 0.000002990 321.6278999999998 AuxInfo=1/0/N:22,23,21,18,19,13,14,16,17,9,15,10,20,11,12,8,1,7,6,4,5,2,3/E:(1,2)(4,5)(6,7)(8,9)(14,15)(20,21)(22,23)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1/rA:43ClOOO1O1O1NCCC3C3C3C3C3C3C3C3CCC3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s2s4s8;s3s5s8;s10;s10;s6s7;s13;s14;s2;s3;s1s16s17;s15;s18;s19;s9;s9;s7;s13;s14;s16;s17;s18;s18;s19;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000224184 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C16H20ClNO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 321.6278999999998 0 1 AuxInfo=1/0/N:22,23,21,18,19,13,14,16,17,9,15,10,20,11,12,8,1,7,6,4,5,2,3/E:(1,2)(4,5)(6,7)(8,9)(14,15)(20,21)(22,23)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1/rA:43ClOOO1O1O1NCCC3C3C3C3C3C3C3C3CCC3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s2s4s8;s3s5s8;s10;s10;s6s7;s13;s14;s2;s3;s1s16s17;s15;s18;s19;s9;s9;s7;s13;s14;s16;s17;s18;s18;s19;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1015.inp" -scrdir="/scratch/" chk=000224184-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 000224184 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 35 16 16 16 16 16 14 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 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 2 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 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 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| 0.000206 0.000062 0.101541 0.026152 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.534521e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2153.0881996919 278 644 278 90 90 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 43 43 43 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 0 0 0 0 0 0 0 321.6278999999998 AuxInfo=1/0/N:22,23,21,18,19,13,14,16,17,9,15,10,20,11,12,8,1,7,6,4,5,2,3/E:(1,2)(4,5)(6,7)(8,9)(14,15)(20,21)(22,23)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1/rA:43ClOOO1O1O1NCCC3C3C3C3C3C3C3C3CCC3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s2s4s8;s3s5s8;s10;s10;s6s7;s13;s14;s2;s3;s1s16s17;s15;s18;s19;s9;s9;s7;s13;s14;s16;s17;s18;s18;s19;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.804004 0.000000 8.858324 4.465332 0.000000 7.287687 2.330243 3.357675 0.000000 9.374898 3.707447 2.330666 3.770087 0.000000 7.914216 4.819686 3.497653 5.271088 3.247301 0.000000 6.804955 2.578267 3.594523 3.658064 2.849272 2.317903 0.000000 6.937927 2.439654 2.442881 2.472981 2.486840 2.822010 1.466681 0.000000 6.170987 3.569986 2.708516 2.992370 3.769964 3.122100 2.535489 1.572606 0.000000 4.652351 3.736790 4.216229 3.572088 5.030318 3.964866 3.034022 2.580559 1.518650 0.000000 6.904190 1.388182 3.255440 1.249148 3.135550 4.331103 2.472270 1.549946 2.532255 3.084547 0.000000 8.474730 3.425540 1.377582 3.031301 1.249266 2.886601 2.460825 1.571694 2.602524 3.966107 2.480800 0.000000 4.110063 4.520015 5.172134 4.865666 5.730307 3.878115 3.296875 3.427434 2.553594 1.419138 4.165860 4.795633 0.000000 4.110238 3.866744 5.004256 3.429455 5.887346 5.325095 4.057341 3.440493 2.557012 1.419670 3.304230 4.826535 2.437988 0.000000 7.377120 3.935387 3.959186 4.900772 3.185001 1.272020 1.381638 2.485455 3.175036 3.736185 3.779975 2.969336 3.602062 4.990858 0.000000 2.797322 5.270409 6.534174 5.786859 7.024058 5.170096 4.428826 4.674029 3.858781 2.468250 5.145338 6.126568 1.412870 2.827540 4.765646 0.000000 2.797180 4.716831 6.401161 4.633209 7.154108 6.338048 5.025866 4.683876 3.861296 2.468720 4.469930 6.151226 2.827493 1.413195 5.895404 2.460302 0.000000 7.237666 1.502394 5.592132 2.784108 4.853548 6.317721 4.074066 3.838572 4.828273 4.840521 2.463648 4.670565 5.690185 4.571748 5.418653 6.223051 5.209963 0.000000 10.351438 5.660595 1.500768 4.497276 2.778319 4.405899 4.840786 3.840954 4.192503 5.705643 4.527166 2.446244 6.619875 6.470655 5.016250 7.999436 7.875545 6.673706 0.000000 1.828028 5.331861 7.032703 5.664988 7.624690 6.248179 5.154382 5.164854 4.342962 2.824323 5.245347 6.679756 2.425718 2.425756 5.776001 1.407789 1.407484 5.987066 8.525124 0.000000 7.721742 4.663122 5.424806 6.105091 4.262987 2.454126 2.459755 3.840374 4.581736 4.845702 4.896161 4.338434 4.388735 6.028511 1.522265 5.259434 6.700793 6.027068 6.376973 6.345342 0.000000 8.765959 2.488774 5.833990 3.363918 4.773221 6.913981 4.826125 4.542487 5.753214 6.069132 3.225462 4.906825 6.974905 5.908790 6.074559 7.639658 6.671082 1.529331 6.627405 7.480622 6.653342 0.000000 11.036661 5.820129 2.490774 4.408124 3.323344 5.690285 5.650199 4.537822 5.056747 6.495083 4.735314 3.205501 7.582126 7.003521 6.085765 8.900122 8.408343 6.531560 1.529987 9.238986 7.402585 6.215863 0.000000 6.648101 4.439015 2.693647 3.978736 3.864208 2.469906 2.792446 2.157382 1.102057 2.174037 3.460563 2.756185 2.708849 3.421241 2.922513 4.099980 4.606417 5.792650 4.033277 4.850306 4.353480 6.639819 5.171631 0.000000 6.650976 3.956659 2.442964 2.660685 4.026043 3.976788 3.443289 2.165323 1.101678 2.174045 2.688955 2.787514 3.419478 2.712905 4.152110 4.606155 4.104421 5.011107 3.845675 4.852604 5.604869 5.828703 4.528994 1.784269 0.000000 6.665379 2.056462 4.400368 3.765225 3.360659 3.236682 1.021884 2.131694 3.270988 3.459719 2.517361 3.177023 3.671131 4.237093 2.102004 4.562506 5.033244 3.450409 5.618464 5.149050 2.620658 4.256463 6.251115 3.708659 4.122114 0.000000 4.967839 4.919459 5.059282 5.379928 5.493631 3.108598 3.116486 3.491598 2.755833 2.178123 4.556781 4.653204 1.095969 3.432838 2.989561 2.170590 3.923295 6.238515 6.413564 3.418268 3.709843 7.403897 7.534433 2.501941 3.742433 3.651979 0.000000 4.967791 3.795884 4.749859 2.777313 5.780162 5.777177 4.432987 3.512878 2.762520 2.179585 3.046641 4.708912 3.433537 1.096252 5.493038 3.923696 2.170659 4.293492 6.137268 3.418260 6.644901 5.504788 6.460917 3.748261 2.510304 4.612564 4.341830 0.000000 2.924482 6.094274 7.342264 6.801098 7.711168 5.523383 5.023913 5.486536 4.739176 3.461592 6.072353 6.888571 2.186756 3.921357 5.126269 1.093894 3.447864 7.072777 8.772366 2.176816 5.361588 8.477825 9.761916 4.809001 5.558945 5.132230 2.511145 5.017450 0.000000 2.924823 5.232726 7.131932 5.002253 7.919585 7.365299 5.934114 5.501389 4.742474 3.461974 5.040352 6.927183 3.921312 2.186773 6.896038 3.448081 1.093904 5.438254 8.571653 2.176810 7.694289 6.884815 8.958440 5.559666 4.814283 5.858733 5.017027 2.510458 4.345766 0.000000 6.914181 2.120883 5.668988 2.458132 5.369827 6.757571 4.594131 4.078481 4.766674 4.674141 2.580173 4.974259 5.675310 4.116837 5.974771 6.137249 4.718595 1.103581 6.789924 5.695883 6.739699 2.193483 6.577733 5.820010 4.761182 4.119474 6.367470 3.650999 7.074784 4.780931 0.000000 6.919034 2.057354 6.466861 3.765377 5.591281 6.707322 4.393402 4.470235 5.413399 5.181331 3.277770 5.454468 5.809846 4.888184 5.672824 6.139016 5.266520 1.101188 7.604243 5.869333 6.036024 2.201385 7.556462 6.345058 5.744691 3.585064 6.373153 4.796233 6.886874 5.464767 1.809883 0.000000 10.792236 5.892790 2.121649 5.131493 2.477312 4.097807 4.794161 4.091220 4.656945 6.160861 4.932223 2.570854 6.909730 7.070453 4.742531 8.311599 8.447174 6.985050 1.103724 8.969890 5.956528 6.859248 2.194909 4.366296 4.544471 5.566936 6.556121 6.854880 8.994564 9.214628 7.262645 7.845498 0.000000 10.558184 6.484435 2.053990 5.152227 3.771617 4.767842 5.507800 4.473735 4.461529 5.946708 5.262524 3.263797 6.824000 6.722255 5.567919 8.197136 8.112162 7.526368 1.101191 8.741019 6.968368 7.588233 2.199369 4.141196 4.012531 6.368069 6.590045 6.402995 8.949262 8.810841 7.546453 8.453447 1.809499 0.000000 7.230433 4.300804 5.988505 6.063652 4.744952 3.354543 2.589013 4.054905 4.859017 4.863265 4.819015 4.809130 4.373040 5.872691 2.204905 5.024835 6.383927 5.530415 7.046274 5.989224 1.103594 6.244873 7.938202 4.849671 5.892825 2.325442 3.899101 6.521346 5.110470 7.315276 6.290304 5.360511 6.710076 7.702391 0.000000 7.715549 5.600441 6.023323 6.924205 5.128906 2.679958 3.280370 4.571555 5.015113 5.156722 5.746785 5.093416 4.437833 6.412186 2.153219 5.205913 6.979974 6.981932 6.963827 6.436453 1.102004 7.698201 8.120978 4.608125 6.072921 3.548442 3.585065 7.139983 5.110104 8.018928 7.629957 6.953722 6.532108 7.422706 1.798411 0.000000 8.795854 5.099547 5.649954 6.557471 4.138165 2.871692 3.068138 4.359692 5.302508 5.764169 5.366742 4.516151 5.432681 6.935102 2.151116 6.351048 7.686905 6.402554 6.386098 7.406978 1.104976 6.791564 7.358395 5.047953 6.247290 3.186947 4.745967 7.455234 6.466010 8.656753 7.211971 6.449526 5.801914 7.047745 1.793528 1.779414 0.000000 9.225071 3.442966 6.846228 4.170997 5.849537 8.005281 5.877878 5.591354 6.718989 6.924601 4.200799 5.982045 7.836809 6.595555 7.139999 8.383454 7.225223 2.164619 7.599413 8.083412 7.656635 1.105660 7.060663 7.651571 6.735870 5.253078 8.341238 6.132811 9.223952 7.291165 2.555156 2.543203 7.869356 8.548147 7.170935 8.696253 7.794591 0.000000 9.210996 2.724618 6.006121 4.042893 4.536371 6.703460 4.687013 4.677125 6.059866 6.445523 3.623928 4.917607 7.205304 6.489525 5.797908 7.912771 7.260847 2.184135 6.719844 7.916318 6.187684 1.103119 6.397809 6.831432 6.278913 4.046202 7.496333 6.219076 8.660735 7.586017 3.110166 2.555265 6.772696 7.742616 5.768507 7.267909 6.181801 1.790316 0.000000 9.195010 2.793703 5.195163 2.902432 4.324484 6.796157 4.909513 4.345720 5.523234 6.063638 3.044818 4.437212 7.112223 5.937920 6.130054 7.916251 6.870438 2.181279 5.846513 7.785325 6.905277 1.102599 5.273126 6.384053 5.429393 4.551893 7.512387 5.394389 8.814912 7.098981 2.518738 3.113276 6.153695 6.801193 6.662351 7.945268 7.007485 1.788179 1.794446 0.000000 10.999015 5.241124 2.801306 4.100350 2.844680 5.697644 5.338582 4.345928 5.177190 6.551451 4.341926 3.029602 7.629411 7.024201 5.882523 8.913891 8.397136 5.849678 2.181382 9.227385 7.087827 5.355224 1.102598 5.420223 4.777305 5.794131 7.608248 6.487191 9.774715 8.929782 6.011144 6.862637 2.518140 3.111623 7.528430 7.913706 6.969621 6.186850 5.458153 4.411877 0.000000 10.715642 5.832348 2.719827 4.051970 3.988465 6.175593 5.941940 4.656596 4.957270 6.301384 4.647060 3.595399 7.508367 6.616873 6.533293 8.760755 8.002969 6.414859 2.182787 8.952381 7.924852 6.192275 1.103336 5.209156 4.227311 6.516092 7.601259 5.946745 9.689707 8.452496 6.276616 7.480151 3.109870 2.553542 8.385245 8.635902 8.008681 6.959890 6.559713 5.207257 1.795158 0.000000 12.111715 6.874943 3.444201 5.491361 4.143339 6.472043 6.636492 5.590705 6.084875 7.546138 5.828587 4.184786 8.600326 8.077712 6.957436 9.938114 9.485546 7.549508 2.166199 10.308496 8.226124 7.116699 1.105824 6.102988 5.550005 7.251024 8.494786 7.526483 10.777731 10.031169 7.612193 8.576446 2.560191 2.538382 8.823420 8.914401 8.087861 7.916359 7.246551 6.141746 1.789014 1.790990 0.000000 C16H20ClNO5 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 0 0 0 0 0 0 0 321.6278999999998 AuxInfo=1/0/N:22,23,21,18,19,13,14,16,17,9,15,10,20,11,12,8,1,7,6,4,5,2,3/E:(1,2)(4,5)(6,7)(8,9)(14,15)(20,21)(22,23)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1/rA:43ClOOO1O1O1NCCC3C3C3C3C3C3C3C3CCC3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s2s4s8;s3s5s8;s10;s10;s6s7;s13;s14;s2;s3;s1s16s17;s15;s18;s19;s9;s9;s7;s13;s14;s16;s17;s18;s18;s19;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3255083 0.1389382 0.1265263 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= 16653 NPrTT= 83978 LenC2= 14410 LenP2D= 44683. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 7.83D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 264 264 265 265 265 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1510.70262387068 -1510.40401647230 0.298607398385 -1511.01463180702 -0.610615334727 -1511.00394652359 0.010685283436 -1511.18457908228 -0.180632558694 -1511.25753757547 -0.072958493193 -1511.25914277733 -0.001605201861 -1511.26007069192 -0.000927914582 -1511.26015505611 -0.000084364199 -1511.26016220395 -0.000007147838 -1511.26028755243 -0.000125348472 -1511.26028590645 0.000001645979 -1511.26028821034 -0.000002303893 -1511.26028818206 0.000000028275 -1511.26028826488 -0.000000082819 -1511.26028826811 -0.000000003231 -1511.26028826862 -0.000000000508 -1511.26028826859 0.000000000030 -1511.26028826863 -0.000000000040 -1511.26028827 19 1.504989495566e+03 -7.855322240058e+03 2.685984256531e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763115335. IVT= 254284 IEndB= 254284 NGot= 939524096 MDV= 187267442 LenX= 187267442 LenY= 187189717 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= 38781 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523384 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762873772. 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.69D-14 1.00D-09 XBig12= 3.35D+02 9.36D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.69D-14 1.00D-09 XBig12= 1.96D+02 2.92D+00. 129 vectors produced by pass 2 Test12= 1.69D-14 1.00D-09 XBig12= 6.11D-01 1.28D-01. 129 vectors produced by pass 3 Test12= 1.69D-14 1.00D-09 XBig12= 5.56D-04 3.53D-03. 89 vectors produced by pass 4 Test12= 1.69D-14 1.00D-09 XBig12= 9.59D-08 2.55D-05. 8 vectors produced by pass 5 Test12= 1.69D-14 1.00D-09 XBig12= 1.14D-11 3.45D-07. 3 vectors produced by pass 6 Test12= 1.69D-14 1.00D-09 XBig12= 2.20D-15 7.80D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 616 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.046 9.422 192.425 17.169 -12.740 169.289 389.840 28.793 348.623 35.445 -35.409 319.057 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5076.300S Sat Dec 2 17:01:04 2017 -100.70101 -18.83190 -18.81216 -18.78264 -18.76556 -18.73553 -14.03288 -10.05415 -10.03828 -10.00631 -9.99275 -9.97589 -9.96749 -9.95951 -9.92368 -9.92118 -9.92092 -9.91602 -9.91596 -9.90881 -9.90723 -9.90468 -9.89531 -9.18004 -7.00572 -6.99212 -6.99179 -1.03342 -1.01582 -0.95557 -0.95096 -0.93751 -0.85905 -0.80907 -0.76640 -0.74119 -0.71750 -0.70175 -0.68958 -0.68455 -0.66064 -0.62279 -0.60530 -0.58586 -0.56414 -0.54900 -0.52956 -0.52578 -0.50728 -0.49654 -0.47099 -0.46072 -0.44041 -0.43424 -0.42860 -0.42773 -0.41777 -0.41548 -0.41081 -0.40630 -0.39841 -0.39553 -0.38771 -0.38686 -0.37289 -0.36893 -0.36292 -0.35873 -0.35609 -0.34914 -0.34766 -0.34386 -0.34135 -0.33527 -0.32574 -0.32259 -0.31609 -0.31225 -0.30735 -0.29671 -0.28395 -0.28044 -0.26725 -0.26184 -0.25150 -0.23984 -0.23588 -0.22709 -0.21649 -0.20633 -0.07785 -0.05101 -0.04739 -0.04460 -0.02556 -0.01389 0.02580 0.04752 0.06650 0.07716 0.08070 0.08576 0.09425 0.09764 0.10483 0.10788 0.11530 0.12101 0.12779 0.13172 0.13921 0.14560 0.14689 0.15185 0.15448 0.15515 0.16153 0.16375 0.16620 0.16804 0.17272 0.17750 0.17922 0.18247 0.18658 0.19309 0.19763 0.20367 0.21265 0.22075 0.22730 0.23472 0.24687 0.24877 0.25368 0.25834 0.26512 0.26842 0.27166 0.27375 0.27999 0.28199 0.29135 0.29517 0.29930 0.30049 0.30349 0.31201 0.32854 0.33167 0.33906 0.34116 0.34873 0.35623 0.35923 0.36917 0.37610 0.37794 0.38438 0.39275 0.40201 0.40829 0.41273 0.41716 0.42172 0.42805 0.43551 0.44808 0.46125 0.46234 0.46496 0.48510 0.49092 0.51063 0.51167 0.52253 0.53131 0.54221 0.55665 0.55885 0.56796 0.59124 0.60479 0.61878 0.62064 0.63381 0.64362 0.64706 0.66559 0.68864 0.70145 0.71976 0.72755 0.72975 0.75664 0.76123 0.77051 0.78928 0.80027 0.80332 0.81252 0.83162 0.84317 0.84740 0.86339 0.86983 0.87567 0.88360 0.89324 0.90104 0.91063 0.93151 0.94920 0.96733 0.97966 0.98780 0.99414 1.00371 1.01279 1.03028 1.04490 1.05625 1.06667 1.06848 1.07492 1.07604 1.08535 1.08858 1.09430 1.11265 1.12056 1.13850 1.15017 1.18876 1.20171 1.21369 1.23136 1.24152 1.26065 1.28994 1.32024 1.35907 1.37769 1.43887 1.48849 1.53932 1.68492 1.73127 1.75021 1.77407 1.82707 5.87684 5.90783 5.91265 8.80501 22.29860 22.37749 22.43025 22.47408 22.48826 22.52521 22.53635 22.56507 22.60141 22.61015 22.61145 22.62073 22.66105 22.69308 22.69730 22.78165 31.53165 41.49756 41.51045 41.56148 41.57471 41.58509 217.70601 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 37 38 39 40 41 42 43 Cl O O O O O N 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 H H H H -0.065472 -0.294518 -0.244776 -0.222721 -0.225542 -0.276862 -0.425617 0.139462 -0.644529 0.528356 0.199029 0.254056 -0.388102 -0.405888 0.253872 -0.222051 -0.224962 -0.255928 -0.254609 -0.109141 -0.787174 -0.655510 -0.664786 0.277166 0.267469 0.351237 0.252962 0.259402 0.253927 0.253853 0.239649 0.228925 0.240668 0.227000 0.220870 0.252075 0.259050 0.222282 0.233560 0.252100 0.249141 0.233700 0.218380 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 21 22 23 Cl O O O O O N C C C C C C C C C C C C C C C C -0.065472 -0.294518 -0.244776 -0.222721 -0.225542 -0.276862 -0.074380 0.139462 -0.099895 0.528356 0.199029 0.254056 -0.135139 -0.146487 0.253872 0.031876 0.028891 0.212646 0.213059 -0.109141 -0.055179 0.052431 0.036434 0.00000 -5.51460719e-01 1.19434466e+00 6.73186313e-01 2.48045527e+02 9.42157177e+00 1.92425393e+02 1.71689397e+01 -1.27400749e+01 1.69288961e+02 -5.5521 -0.0019 -0.0018 0.0008 3.6772 7.4728 17.3066 26.8410 28.7277 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.9638 26.6569 28.6820 44.7130 47.3254 50.8661 54.8629 62.2413 76.4037 90.2790 100.7229 101.9746 106.7929 125.5128 141.5485 165.1512 188.7295 197.5411 215.7774 245.5839 268.3191 288.7314 291.8715 305.3851 315.7511 345.8798 354.1617 384.7397 402.4102 413.0410 421.9170 441.1675 483.1888 518.3873 555.8572 573.7682 606.2831 621.8576 627.2933 630.6034 662.3244 707.6854 727.4084 740.5754 775.5102 794.0220 805.8921 817.1452 820.9535 834.7927 836.4386 849.5509 890.0235 939.7569 956.2909 972.9262 976.4647 1000.8286 1001.4515 1003.7475 1013.4513 1029.7552 1041.1256 1071.7109 1094.4621 1097.4050 1105.7752 1129.3194 1152.4565 1156.3631 1156.6248 1160.8981 1186.3075 1219.0414 1251.4445 1274.3899 1275.4617 1279.7392 1300.4074 1317.0261 1352.8140 1354.2034 1377.7263 1384.9179 1392.2269 1394.3331 1398.4646 1446.0308 1457.3880 1458.5253 1462.0538 1463.1019 1464.0302 1467.5887 1477.3092 1479.0099 1483.5079 1484.2733 1585.9421 1600.7407 1605.0712 1630.1191 1639.1523 2995.2595 2996.3083 2997.0564 3035.9217 3037.5216 3043.8944 3090.3397 3090.6597 3092.8707 3098.3193 3099.7976 3110.2290 3112.5574 3124.9881 3126.1994 3134.6862 3137.5995 3166.2805 3169.6796 3545.1906 5.3301 4.1045 5.4325 3.0648 3.9429 2.0173 1.6361 3.0980 5.1411 3.3837 5.7205 5.2380 4.5419 4.1304 6.4304 3.9432 6.8916 1.3512 1.4452 3.4785 3.5781 4.9819 3.3013 3.0310 4.9055 5.7017 5.0337 2.2636 7.4338 2.9532 3.6524 3.6059 3.6996 4.2157 3.3389 3.5675 4.1493 1.9292 6.8291 3.1389 3.9324 4.3665 3.9047 3.1326 3.3014 2.0741 2.5829 1.6463 1.8468 2.8839 1.3044 2.0899 3.0071 3.1885 1.3785 1.5936 2.0425 3.8236 2.1649 2.4307 3.4638 3.4171 1.6706 2.6834 2.2357 2.1524 1.5930 2.5160 5.4879 1.8189 1.6943 3.1438 1.1467 2.7441 1.7526 1.2633 1.1261 1.7079 1.2975 1.4382 1.2730 1.2781 6.9690 1.2363 1.2332 1.2271 2.4965 1.1154 1.0942 1.0940 1.0490 1.0932 1.0930 1.1266 1.8153 2.2255 1.0532 1.0544 7.2620 6.1937 6.5732 9.7050 10.1801 1.0362 1.0364 1.0363 1.0597 1.0596 1.0598 1.0987 1.0972 1.0974 1.1029 1.1031 1.1038 1.0997 1.1067 1.1068 1.0898 1.0897 1.0953 1.0964 1.0782 0.0009 0.0017 0.0026 0.0036 0.0052 0.0031 0.0029 0.0071 0.0177 0.0162 0.0342 0.0321 0.0305 0.0383 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