Gaussian 09 GINC-KIMIK2151 CBGUSER 000110267 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 280.23479999999984 0 1 AuxInfo=1/0/N:5,6,23,16,21,22,14,15,19,20,9,10,7,8,11,12,17,18,4,3,13,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3/rA:45OCC3C3CCC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s4;s4;s7;s8;s1s11s12;s9;s10;s14s15;s1;s17;s18;s18;s19;s20;s21s22;s5;s5;s5;s6;s6;s6;s7;s8;s9;s10;s11;s12;s14;s15;s16;s17;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1535.inp" -scrdir="/scratch/" chk=000110267.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000110267 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 16 12 12 12 12 12 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 1 1 1 1 1 1 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 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 1.0078250 1.0078250 0 0 0 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 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 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 R44 R45 R46 R47 1 1 2 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 14 14 15 15 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 13 17 3 4 5 6 7 8 9 10 24 25 26 27 28 29 11 30 12 31 14 32 15 33 13 34 13 35 16 36 16 37 38 18 39 40 19 20 21 41 22 42 23 43 23 44 45 1.3701 1.4224 1.4911 1.5651 1.5692 1.5757 1.3948 1.3949 1.3597 1.3595 1.0969 1.0963 1.0984 1.0977 1.097 1.096 1.3948 1.0866 1.3949 1.0845 1.3948 1.0841 1.3948 1.0808 1.3904 1.0863 1.3905 1.0841 1.3948 1.0861 1.395 1.0862 1.0861 1.4914 1.0983 1.0984 1.395 1.395 1.3948 1.0868 1.3949 1.0868 1.3947 1.0861 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A75 A76 A77 A78 A79 13 3 3 3 4 4 5 2 2 7 2 2 9 2 2 2 24 24 25 2 2 2 27 27 28 3 3 11 3 3 12 4 4 14 4 4 15 7 7 13 8 8 13 1 1 11 9 9 16 10 10 16 14 14 15 1 1 1 18 18 39 17 17 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 17 4 5 6 5 6 6 7 8 8 9 10 10 24 25 26 25 26 26 27 28 29 28 29 29 11 30 30 12 31 31 14 32 32 15 33 33 13 34 34 13 35 35 11 12 12 16 36 36 16 37 37 15 38 38 18 39 40 39 40 40 19 20 20 21 41 41 22 42 42 23 43 43 23 44 44 22 45 45 116.7683 112.4404 108.5344 115.6101 111.8079 104.5755 103.5638 119.9913 120.0039 120.0047 117.3063 117.3206 125.3731 112.3726 112.9911 110.0337 108.5003 106.4574 106.0942 111.0075 111.2415 112.7947 107.0465 106.8674 107.595 119.9958 121.3788 118.625 120.004 122.9137 117.0822 117.3128 123.4329 119.2532 117.3104 126.1346 116.5545 119.6814 119.7849 120.5337 119.6659 115.9202 124.4135 119.6544 119.6975 120.6482 120.0007 120.0027 119.9965 120.0008 120.0671 119.9321 120.0022 119.9983 119.9994 109.3955 110.733 110.9285 108.655 108.067 108.9924 119.9998 120.0094 119.9908 120.0043 120.723 119.2725 119.9973 120.7398 119.2627 120.0055 120.0055 119.989 120.0003 120.0099 119.9898 120.0018 120.0025 119.9956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 17 17 13 13 13 4 4 5 5 6 6 3 3 5 5 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 8 8 2 2 7 7 2 2 10 10 2 2 9 9 3 3 30 30 3 3 31 31 4 4 32 32 4 4 33 33 7 7 34 34 8 8 35 35 9 9 36 36 10 10 37 37 1 1 39 39 40 40 17 17 20 20 17 17 19 19 18 18 41 41 18 18 42 42 19 19 43 43 20 20 44 44 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 13 13 17 17 17 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 11 12 18 39 40 7 8 7 8 7 8 9 10 9 10 9 10 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 11 30 11 30 12 31 12 31 14 32 14 32 15 33 15 33 13 34 13 34 13 35 13 35 16 36 16 36 16 37 16 37 1 12 1 12 1 11 1 11 15 38 15 38 14 38 14 38 19 20 19 20 19 20 21 41 21 41 22 42 22 42 23 43 23 43 23 44 23 44 22 45 22 45 21 45 21 45 179.9975 -0.0231 -178.2084 62.065 -59.0875 -60.0 119.9997 64.2207 -115.7796 -179.9933 0.0064 -59.9928 119.9788 177.6172 -2.4112 66.2065 -113.8219 175.437 -61.3747 57.0006 -59.9669 63.2213 -178.4033 52.08 175.2682 -66.3565 179.1249 -61.7855 59.222 54.929 174.0186 -64.9739 -62.3031 56.7865 177.794 -179.9891 0.2283 0.0112 -179.7715 179.9902 0.1062 -0.0101 -179.8941 179.986 0.3649 0.017 -179.6042 -179.9811 -0.2484 -0.0121 179.7207 -0.0114 -179.9542 179.7772 -0.1656 0.0093 -179.7696 179.8999 0.121 -0.017 -179.9109 179.6207 -0.2733 0.0071 179.9322 -179.7516 0.1735 179.9899 0.0107 -0.0677 179.9531 -179.9888 -0.0097 -0.2299 179.7493 0.0133 -179.9536 179.9073 -0.0597 -0.0082 179.9587 -179.9334 0.0335 -89.9773 89.9967 31.0191 -149.0068 149.1466 -30.8793 179.9855 0.1374 0.0114 -179.8367 -179.98 -0.1432 -0.006 179.8309 -0.0125 -179.9636 179.8378 -0.1133 0.0015 179.9523 -179.8377 0.1131 0.0081 -179.9798 179.9592 -0.0287 -0.0026 179.9853 -179.9534 0.0345 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 249 270 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 45 45 45 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= 84804 LenC2= 13441 LenP2D= 42019. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 4.45D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 249 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00260 0.00440 0.00540 0.00878 0.01420 0.01599 0.01637 0.01861 0.02101 0.02125 0.02155 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02158 0.02159 0.02161 0.02164 0.02168 0.02179 0.02188 0.02194 0.02213 0.02235 0.02267 0.02368 0.02446 0.02503 0.05293 0.05348 0.05391 0.05577 0.05616 0.05677 0.06232 0.06700 0.06897 0.11199 0.13840 0.14718 0.15182 0.15661 0.15961 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16008 0.16019 0.16069 0.16106 0.16146 0.16234 0.16744 0.21694 0.21987 0.21997 0.22000 0.22003 0.22018 0.22374 0.22922 0.23506 0.23771 0.24339 0.24971 0.25116 0.25752 0.26144 0.26649 0.27366 0.30164 0.33374 0.33647 0.33863 0.33873 0.33932 0.34018 0.34037 0.34083 0.34138 0.34343 0.35185 0.35197 0.35208 0.35249 0.35262 0.35266 0.35271 0.35272 0.35273 0.35409 0.35499 0.35508 0.35820 0.36192 0.38633 0.42206 0.42420 0.42480 0.42602 0.43160 0.43896 0.45927 0.46268 0.46466 0.46482 0.46491 0.46504 0.46532 0.46797 0.47427 0.49703 0.52370 0.52932 0.56470 RFO step: Lambda=-2.77885452D-07. 1 2 3 0.00201392 0.00000184 0.00000000 0.00000104 0.00000007 0.00000007 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 R44 R45 R46 R47 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 A75 A76 A77 A78 A79 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 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 2.65916 2.80705 2.92705 2.93164 2.94384 2.94489 2.69213 2.67049 2.68669 2.67867 2.08976 2.08742 2.08705 2.08695 2.08993 2.08750 2.65270 2.07179 2.67774 2.06862 2.66498 2.07247 2.67516 2.06871 2.68092 2.06822 2.67310 2.06761 2.67472 2.07152 2.66788 2.07181 2.07093 2.85453 2.09588 2.09594 2.67807 2.67805 2.66973 2.07259 2.66950 2.07252 2.67302 2.07050 2.67316 2.07051 2.07093 2.04161 1.92018 1.87715 1.95837 1.95947 1.86989 1.87965 2.08169 2.15193 2.04868 2.07890 2.14533 2.05800 1.94574 1.94957 1.90940 1.89413 1.88225 1.88040 1.91195 1.94335 1.94808 1.88199 1.88051 1.89571 2.12449 2.08190 2.07665 2.12687 2.09615 2.06016 2.11696 2.07956 2.08650 2.11236 2.09787 2.07294 2.09300 2.12039 2.06978 2.08638 2.07913 2.11768 2.01211 2.18415 2.08693 2.09760 2.09085 2.09472 2.10106 2.08795 2.09417 2.08038 2.10132 2.10148 1.88177 1.90047 1.90025 1.94169 1.94043 1.89844 2.10338 2.10164 2.07812 2.10430 2.08495 2.09391 2.10411 2.08508 2.09396 2.09423 2.09377 2.09518 2.09449 2.09386 2.09484 2.09111 2.09613 2.09594 3.13910 0.00105 3.13861 1.02990 -1.03751 -0.89402 2.29396 1.24516 -1.85005 -2.97399 0.21399 -0.87408 2.31535 -2.96392 0.22552 1.25918 -1.83457 3.05667 -1.10402 0.97636 -1.11178 1.01071 3.09110 0.94251 3.06500 -1.13779 3.08837 -1.11467 1.00712 0.97914 3.05928 -1.10212 -1.13225 0.94789 3.06968 -3.09468 0.06564 0.00325 -3.11962 3.09394 -0.05165 -0.00208 3.13551 -3.09380 0.06695 0.00234 -3.12009 3.09396 -0.05291 -0.00033 3.13598 -0.00056 -3.13735 3.12236 -0.01443 -0.00175 3.13892 -3.13942 0.00124 -0.00131 -3.13748 3.12105 -0.01512 -0.00273 3.13776 -3.13912 0.00137 3.14155 -0.00338 -0.00471 3.13355 -3.14078 0.00450 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-0.00005 -0.00009 -0.00017 -0.00023 -0.00030 -0.00009 -0.00013 -0.00016 -0.00019 0.00010 0.00000 0.00015 0.00005 -0.00005 0.00006 -0.00004 0.00007 0.00006 0.00015 0.00014 0.00023 0.00003 -0.00006 0.00007 -0.00002 -0.00104 -0.00104 -0.00077 -0.00077 -0.00125 -0.00124 0.00003 0.00004 0.00003 0.00004 -0.00002 -0.00004 -0.00001 -0.00004 -0.00002 0.00000 -0.00003 -0.00001 -0.00001 0.00000 0.00002 0.00003 -0.00001 -0.00002 -0.00002 -0.00003 0.00002 0.00003 0.00001 0.00002 2.65920 2.80655 2.92732 2.93148 2.94384 2.94474 2.69207 2.67053 2.68690 2.67869 2.08973 2.08738 2.08702 2.08697 2.08988 2.08746 2.65265 2.07180 2.67752 2.06862 2.66479 2.07249 2.67504 2.06869 2.68086 2.06819 2.67314 2.06757 2.67475 2.07148 2.66777 2.07178 2.07091 2.85454 2.09592 2.09596 2.67802 2.67802 2.66969 2.07257 2.66945 2.07250 2.67296 2.07048 2.67312 2.07049 2.07091 2.04175 1.91991 1.87706 1.95822 1.95971 1.87019 1.87964 2.08187 2.15176 2.04865 2.07874 2.14576 2.05776 1.94567 1.94956 1.90957 1.89420 1.88214 1.88034 1.91208 1.94332 1.94816 1.88183 1.88049 1.89571 2.12449 2.08192 2.07662 2.12693 2.09609 2.06016 2.11707 2.07944 2.08651 2.11249 2.09772 2.07297 2.09300 2.12038 2.06979 2.08636 2.07929 2.11753 2.01216 2.18410 2.08692 2.09762 2.09079 2.09477 2.10111 2.08783 2.09425 2.08032 2.10135 2.10151 1.88192 1.90070 1.90041 1.94149 1.94028 1.89826 2.10335 2.10164 2.07815 2.10429 2.08493 2.09394 2.10408 2.08506 2.09401 2.09422 2.09377 2.09519 2.09450 2.09385 2.09484 2.09113 2.09613 2.09593 3.13946 0.00152 3.13839 1.02970 -1.03773 -0.89148 2.29697 1.24777 -1.84697 -2.97154 0.21690 -0.87446 2.31447 -2.96415 0.22478 1.25864 -1.83561 3.05527 -1.10539 0.97503 -1.11344 1.00909 3.08951 0.94135 3.06387 -1.13889 3.08814 -1.11504 1.00678 0.97914 3.05914 -1.10222 -1.13269 0.94731 3.06913 -3.09426 0.06610 0.00323 -3.11959 3.09357 -0.05208 -0.00200 3.13554 -3.09427 0.06661 0.00238 -3.11993 3.09452 -0.05228 -0.00027 3.13611 -0.00058 -3.13742 3.12230 -0.01455 -0.00186 3.13881 -3.13947 0.00119 -0.00140 -3.13765 3.12083 -0.01542 -0.00282 3.13763 -3.13928 0.00117 -3.14154 -0.00338 -0.00456 3.13360 -3.14083 0.00456 0.00172 -3.13608 -0.00171 -3.13837 3.13452 -0.00213 0.00380 3.14045 -3.13665 0.00000 -1.57203 1.55894 0.51094 -2.64129 2.62926 -0.52297 3.12890 -0.00483 -0.00221 -3.13594 -3.12869 0.00442 0.00243 3.13553 0.00167 -3.14109 3.13536 -0.00740 -0.00211 3.14044 -3.13517 0.00738 -0.00132 3.13941 3.14144 -0.00102 0.00154 -3.13919 -3.14102 0.00144 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000172 0.000026 0.007950 0.002014 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.888610e-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 R44 R45 R46 R47 1 1 2 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 14 14 15 15 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 13 17 3 4 5 6 7 8 9 10 24 25 26 27 28 29 11 30 12 31 14 32 15 33 13 34 13 35 16 36 16 37 38 18 39 40 19 20 21 41 22 42 23 43 23 44 45 1.4072 1.4854 1.5489 1.5514 1.5578 1.5584 1.4246 1.4132 1.4217 1.4175 1.1059 1.1046 1.1044 1.1044 1.1059 1.1047 1.4037 1.0963 1.417 1.0947 1.4102 1.0967 1.4156 1.0947 1.4187 1.0945 1.4145 1.0941 1.4154 1.0962 1.4118 1.0964 1.0959 1.5106 1.1091 1.1091 1.4172 1.4172 1.4128 1.0968 1.4126 1.0967 1.4145 1.0957 1.4146 1.0957 1.0959 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-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 A75 A76 A77 A78 A79 13 3 3 3 4 4 5 2 2 7 2 2 9 2 2 2 24 24 25 2 2 2 27 27 28 3 3 11 3 3 12 4 4 14 4 4 15 7 7 13 8 8 13 1 1 11 9 9 16 10 10 16 14 14 15 1 1 1 18 18 39 17 17 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 17 4 5 6 5 6 6 7 8 8 9 10 10 24 25 26 25 26 26 27 28 29 28 29 29 11 30 30 12 31 31 14 32 32 15 33 33 13 34 34 13 35 35 11 12 12 16 36 36 16 37 37 15 38 38 18 39 40 39 40 40 19 20 20 21 41 41 22 42 42 23 43 43 23 44 44 22 45 45 116.9757 110.0184 107.5529 112.2065 112.2693 107.1367 107.6962 119.2722 123.2963 117.3809 119.1121 122.9185 117.9149 111.4827 111.7021 109.4005 108.5256 107.8451 107.7388 109.5464 111.346 111.6168 107.8302 107.7451 108.6164 121.7245 119.2838 118.9832 121.8609 120.1003 118.0384 121.2928 119.1502 119.5479 121.0293 120.1993 118.7707 119.9202 121.4894 118.5899 119.5407 119.1252 121.3341 115.2852 125.1424 119.5721 120.1837 119.7969 120.0188 120.3821 119.6309 119.987 119.1968 120.3965 120.4061 107.8173 108.8887 108.8762 111.2504 111.1787 108.7727 120.5146 120.4151 119.0675 120.5675 119.4587 119.9723 120.5568 119.4663 119.9751 119.9905 119.9643 120.0452 120.0054 119.9693 120.0253 119.8121 120.0996 120.0884 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 17 17 13 13 13 4 4 5 5 6 6 3 3 5 5 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 8 8 2 2 7 7 2 2 10 10 2 2 9 9 3 3 30 30 3 3 31 31 4 4 32 32 4 4 33 33 7 7 34 34 8 8 35 35 9 9 36 36 10 10 37 37 1 1 39 39 40 40 17 17 20 20 17 17 19 19 18 18 41 41 18 18 42 42 19 19 43 43 20 20 44 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 13 13 17 17 17 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 11 12 18 39 40 7 8 7 8 7 8 9 10 9 10 9 10 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 11 30 11 30 12 31 12 31 14 32 14 32 15 33 15 33 13 34 13 34 13 35 13 35 16 36 16 36 16 37 16 37 1 12 1 12 1 11 1 11 15 38 15 38 14 38 14 38 19 20 19 20 19 20 21 41 21 41 22 42 22 42 23 43 23 43 23 44 23 44 22 45 22 45 21 45 21 179.857 0.0601 179.8289 59.0091 -59.4448 -51.2238 131.4342 71.3421 -105.9999 -170.3972 12.2608 -50.0814 132.6599 -169.8201 12.9211 72.1457 -105.1131 175.1342 -63.2559 55.9416 -63.7004 57.9094 177.1069 54.0018 175.6117 -65.1908 176.9508 -63.866 57.7038 56.1005 175.2836 -63.1466 -64.8733 54.3098 175.8796 -177.312 3.761 0.1861 -178.7409 177.2697 -2.9595 -0.1193 179.6516 -177.2617 3.8361 0.1343 -178.7679 177.2707 -3.0316 -0.0191 179.6787 -0.0321 -179.7569 178.8981 -0.8267 -0.1004 179.8466 -179.8758 0.0712 -0.0749 -179.7643 178.8231 -0.8663 -0.1565 179.7804 -179.8585 0.0784 -180.0026 -0.1936 -0.2698 179.5392 -179.9534 0.2578 0.1008 -179.688 -0.1019 -179.8242 179.5869 -0.1354 0.2159 179.9383 -179.7207 0.0016 -90.0108 89.3799 29.3189 -151.2904 150.7167 -29.8926 179.2707 -0.2794 -0.1282 -179.6782 -179.2596 0.2556 0.1399 179.655 0.0968 -179.9709 179.6445 -0.4231 -0.1202 179.934 -179.6329 0.4213 -0.075 179.8759 179.9927 -0.0564 0.0866 -179.8643 -179.9675 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 280.23479999999984 AuxInfo=1/0/N:5,6,23,16,21,22,14,15,19,20,9,10,7,8,11,12,17,18,4,3,13,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3/rA:45OCC3C3CCC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s4;s4;s7;s8;s1s11s12;s9;s10;s14s15;s1;s17;s18;s18;s19;s20;s21s22;s5;s5;s5;s6;s6;s6;s7;s8;s9;s10;s11;s12;s14;s15;s16;s17;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.641819 0.000000 4.150711 1.491108 0.000000 6.404757 1.565081 2.540578 0.000000 6.318032 1.569156 2.484586 2.595460 0.000000 6.480827 1.575719 2.595664 2.484673 2.470811 0.000000 3.658349 2.499633 1.394810 3.092710 3.054531 3.891664 0.000000 3.658704 2.499841 1.394867 3.614018 3.529588 2.877613 2.415989 0.000000 6.419493 2.500163 3.049664 1.359721 3.844775 2.997155 3.630165 3.774405 0.000000 7.335001 2.500202 3.553877 1.359541 2.783722 3.458031 3.773957 4.791092 2.416089 0.000000 2.386497 3.781337 2.415828 4.391151 4.332574 5.009560 1.394807 2.789658 4.690673 5.116680 0.000000 2.387085 3.781630 2.416052 4.772825 4.679796 4.269928 2.789903 1.394893 4.803290 5.907114 2.416100 0.000000 1.370105 4.271714 2.780606 5.079494 4.997028 5.152674 2.408162 2.408112 5.183271 6.033496 1.390380 1.390455 0.000000 7.434133 3.781911 4.351941 2.352627 4.945808 4.259322 4.690570 5.117113 1.394824 2.789835 5.684236 6.041133 6.282088 0.000000 8.237545 3.781911 4.718943 2.352464 4.174678 4.595310 4.802639 5.906996 2.789714 1.394848 6.040485 6.951020 7.000014 2.416000 0.000000 8.281782 4.281203 5.042093 2.716122 5.077795 4.920251 5.190775 6.042119 2.415855 2.416062 6.289013 7.008315 7.108444 1.394756 1.394969 0.000000 1.422372 6.409915 4.957093 7.271891 7.173381 6.965891 4.785506 4.094953 7.168145 8.332063 3.663903 2.700293 2.378181 8.231525 9.262685 9.217553 0.000000 2.378321 7.835951 6.362313 8.635708 8.550758 8.449729 6.023468 5.574596 8.498041 9.647654 4.762473 4.180277 3.652443 9.477408 10.520446 10.442703 1.491417 0.000000 3.215670 8.617705 7.154064 9.545880 9.131359 9.249439 6.761275 6.405094 9.555634 10.488969 5.485592 5.040008 4.473408 10.592412 11.441396 11.488867 2.500162 1.394988 0.000000 3.215983 8.574059 7.115355 9.181090 9.438197 9.198602 6.733268 6.362676 8.864777 10.209431 5.468099 5.004629 4.453011 9.698109 10.940713 10.705497 2.500304 1.395012 2.416098 0.000000 4.439507 9.961635 8.486865 10.834366 10.469302 10.626177 8.012417 7.770267 10.805808 11.751993 6.687217 6.395034 5.759237 11.781493 12.654845 12.668469 3.781885 2.416072 1.394791 2.789785 0.000000 4.439757 9.923969 8.454322 10.514456 10.738013 10.582044 7.988834 7.735417 10.200091 11.503255 6.672897 6.367263 5.743451 10.984548 12.204124 11.962696 3.782034 2.416104 2.789706 1.394902 2.415913 0.000000 4.939068 10.551962 9.064984 11.273792 11.205660 11.230726 8.558712 8.353599 11.096478 12.217289 7.206680 6.961789 6.297335 11.959721 13.006252 12.885908 4.281249 2.789832 2.415821 2.416086 1.394681 1.394949 0.000000 7.399009 2.230607 3.455603 2.874008 1.096867 2.648996 4.088686 4.432965 4.149006 2.752535 5.403963 5.669064 6.066924 5.100149 4.046492 5.058853 8.220871 9.617277 10.203241 10.495218 11.548645 11.807441 12.289216 0.000000 6.230909 2.237809 2.785242 2.908350 1.096252 3.471026 2.819549 4.013462 4.199322 2.772025 4.060978 4.964999 4.976122 5.155464 4.077824 5.106471 7.252185 8.538740 9.066678 9.412182 10.352458 10.656374 11.083723 1.779882 0.000000 6.135289 2.202184 2.707045 3.543887 1.098399 2.739074 3.350990 3.422894 4.678627 3.876355 4.417810 4.472743 4.881278 5.884719 5.269407 6.129325 6.874893 8.245282 8.702322 9.251633 10.053773 10.532862 10.894147 1.758477 1.753812 0.000000 7.535981 2.219908 3.527788 2.673000 2.717824 1.097705 4.708053 3.965778 3.271929 3.317292 5.930295 5.360151 6.192101 4.307161 4.341751 4.756543 8.058556 9.540143 10.333077 10.277149 11.710178 11.660945 12.317899 2.433333 3.722271 3.132336 0.000000 6.440252 2.222360 2.899276 3.467472 2.672967 1.097020 4.220913 2.865244 4.036753 4.364741 5.199006 4.174211 5.171988 5.336568 5.588797 5.995725 6.798521 8.283076 8.964541 9.152771 10.357281 10.520699 11.064984 2.898927 3.726290 2.481314 1.764774 0.000000 6.430630 2.241052 2.904103 2.784354 3.469455 1.096009 4.232263 2.849188 2.765755 3.960223 5.203326 4.157064 5.164778 3.994009 4.897540 4.911234 6.780359 8.256445 9.170847 8.886500 10.527765 10.281126 11.028719 3.700666 4.389364 3.745547 1.761922 1.769631 0.000000 4.523553 2.730294 2.168978 2.959768 2.965271 4.283984 1.086584 3.409746 3.695473 3.248416 2.139696 3.876258 3.384236 4.548388 4.193193 4.759228 5.750612 6.900990 7.590496 7.564080 8.786126 8.763340 9.315874 3.888604 2.400669 3.488672 4.905712 4.731560 4.750154 0.000000 4.506328 2.756246 2.183071 3.901266 3.815518 2.492329 3.417399 1.084511 3.969250 5.139142 3.873161 2.121162 3.371271 5.330756 6.250781 6.330475 4.676642 6.165151 6.991164 6.943482 8.363060 8.323335 8.952180 4.538228 4.531712 3.628533 3.570454 2.302735 2.271592 4.335402 0.000000 5.923301 2.718797 2.919034 2.156042 4.249662 2.925068 3.684999 3.238705 1.084125 3.403418 4.539504 4.185444 4.743981 2.144472 3.873761 3.393149 6.499766 7.841870 8.954104 8.172627 10.205306 9.527146 10.461560 4.675152 4.724588 4.892631 3.440196 3.848046 2.359771 4.045799 3.312525 0.000000 7.623217 2.764101 3.846049 2.179330 2.400206 3.763748 3.971193 5.145274 3.417242 1.080813 5.332017 6.255863 6.325000 3.869231 2.112267 3.370957 8.666808 9.972935 10.695649 10.642606 11.963879 11.916529 12.527448 2.204270 2.185360 3.470702 3.550047 4.486056 4.495883 3.321291 5.519678 4.329006 0.000000 2.632521 4.650060 3.398791 5.087796 5.041419 5.986193 2.151921 3.875929 5.404244 5.622105 1.086276 3.401911 2.155873 6.234649 6.424315 6.700915 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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|44 H 1S|2S|45 H 1S|2S 1.13223 0.85941 0.94086 0.88563 1.00921 1.29159 1.16986 0.18019 0.43942 0.31899 1.17434 0.81379 0.72116 0.57891 0.87579 0.85367 0.85552 0.01032 0.04983 0.05822 1.17430 0.81384 0.75311 0.38883 0.91138 0.81035 0.90737 -0.17450 0.12953 -0.25253 1.17434 0.81379 0.75698 0.35579 0.85539 0.88915 0.87718 -0.02311 -0.09205 -0.09878 1.17426 0.81418 0.72508 0.72053 0.92021 0.88953 0.89639 0.23627 0.22395 0.19476 1.17426 0.81419 0.72485 0.71532 0.92184 0.91106 0.87165 0.27458 0.21005 0.16823 1.17433 0.81397 0.75099 0.53821 0.92965 0.79258 0.91714 0.11189 0.20795 0.17050 1.17432 0.81386 0.74655 0.57874 0.92494 0.79426 0.92083 0.05838 0.24471 0.21073 1.17428 0.81397 0.75054 0.52009 0.87352 0.90944 0.88231 0.20558 0.05593 0.22650 1.17428 0.81397 0.74933 0.53529 0.86677 0.91886 0.88183 0.12308 0.13336 0.21869 1.17429 0.81406 0.74661 0.54610 0.92335 0.81593 0.91594 0.04993 0.23728 0.17250 1.17424 0.81401 0.74442 0.53407 0.94155 0.82229 0.90762 0.06289 0.25603 0.13732 1.17437 0.81397 0.77788 0.26244 0.78572 0.84062 0.95156 -0.05796 0.15038 -0.06007 1.17438 0.81407 0.75516 0.52085 0.84967 0.91118 0.86347 0.08781 0.13737 0.14683 1.17438 0.81405 0.75405 0.52493 0.85918 0.90016 0.86487 0.19921 0.01785 0.16548 1.17437 0.81413 0.75431 0.51682 0.85975 0.91133 0.85894 0.14568 0.13730 0.07792 1.17427 0.81406 0.74190 0.68593 0.85647 0.96583 0.82598 0.08512 0.20446 0.11719 1.17432 0.81383 0.75690 0.36861 0.89916 0.91134 0.80750 -0.14878 -0.18260 0.11140 1.17436 0.81399 0.75513 0.53119 0.91372 0.92609 0.79103 0.07603 0.21745 0.21017 1.17436 0.81399 0.75498 0.53246 0.91955 0.91240 0.79877 0.12896 0.13191 0.24286 1.17438 0.81410 0.75615 0.50343 0.91687 0.91454 0.79428 0.07328 0.06187 0.22660 1.17438 0.81410 0.75622 0.50335 0.90944 0.92538 0.79066 0.01153 0.15651 0.19382 1.17439 0.81413 0.75690 0.51369 0.92852 0.90491 0.78983 0.15333 0.00857 0.19368 0.51573 0.26563 0.51724 0.25800 0.51427 0.24614 0.51422 0.24318 0.51578 0.26736 0.51750 0.25611 0.52037 0.23083 0.52331 0.22161 0.52091 0.22262 0.52337 0.21000 0.51604 0.23173 0.52261 0.21399 0.52179 0.24978 0.52229 0.24982 0.52086 0.24884 0.51936 0.27040 0.51946 0.27283 0.52024 0.23856 0.52022 0.23881 0.52064 0.24669 0.52059 0.24673 0.52043 0.24460 -0.5802 -0.5857 -1.1479 1.4132 -122.3588 -129.3318 -131.8639 -0.2201 4.8982 -2.1246 5.4927 -1.4803 -4.0124 -0.2201 4.8982 -2.1246 -117.4681 30.9135 8.6091 -14.9907 23.6693 54.3127 13.6837 4.4008 -9.7514 8.5946 -13787.9431 -1434.6675 -760.9056 13.3764 -20.3900 79.6917 -30.5924 17.7426 4.8066 -2450.7990 -2649.5564 -374.8798 -81.8396 -12.6888 30.2564 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 0 0 280.23479999999984 AuxInfo=1/0/N:5,6,23,16,21,22,14,15,19,20,9,10,7,8,11,12,17,18,4,3,13,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3/rA:45OCC3C3CCC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s4;s4;s7;s8;s1s11s12;s9;s10;s14s15;s1;s17;s18;s18;s19;s20;s21s22;s5;s5;s5;s6;s6;s6;s7;s8;s9;s10;s11;s12;s14;s15;s16;s17;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.809732 0.000000 4.264132 1.548930 0.000000 6.495310 1.551355 2.539891 0.000000 6.394810 1.557811 2.506267 2.581697 0.000000 6.625082 1.558370 2.579201 2.501983 2.516179 0.000000 3.686867 2.566440 1.424615 3.018186 3.153150 3.898191 0.000000 3.771716 2.607581 1.413164 3.735513 3.518204 2.938669 2.424527 0.000000 6.399018 2.564018 3.005332 1.421735 3.895420 3.150932 3.374387 3.936465 0.000000 7.604678 2.608849 3.743572 1.417490 2.937716 3.505816 3.962716 5.035054 2.432606 0.000000 2.387075 3.873154 2.470457 4.362219 4.411178 5.045886 1.403746 2.813335 4.476391 5.324082 0.000000 2.504510 3.912306 2.473650 4.901258 4.692785 4.352336 2.816999 1.416999 4.926772 6.182000 2.448337 0.000000 1.407169 4.407987 2.860543 5.155720 5.057209 5.234890 2.443321 2.446495 5.154744 6.303175 1.418679 1.414544 0.000000 7.417034 3.874855 4.358043 2.468393 5.045849 4.410094 4.486501 5.304871 1.410246 2.818248 5.493945 6.194430 6.278433 0.000000 8.482684 3.907072 4.899561 2.466184 4.350259 4.674014 4.946042 6.168623 2.813149 1.415635 6.206386 7.237384 7.254577 2.438444 0.000000 8.407521 4.410252 5.156689 2.860351 5.237192 5.050415 5.174177 6.289617 2.449343 2.453316 6.288757 7.251469 7.252547 1.415400 1.411782 0.000000 1.485427 6.702921 5.175425 7.525002 7.338623 7.250885 4.908616 4.316256 7.367562 8.735538 3.743499 2.900023 2.466362 8.436198 9.658285 9.532520 0.000000 2.421034 8.102446 6.558710 8.845164 8.682221 8.731168 6.103728 5.797095 8.642440 10.002201 4.801690 4.387113 3.732942 9.616274 10.858840 10.691023 1.510555 0.000000 3.270856 8.855882 7.336083 9.701240 9.221649 9.539254 6.827350 6.618877 9.657539 10.784137 5.519010 5.243028 4.556559 10.677949 11.710653 11.669941 2.542459 1.417175 0.000000 3.263747 8.871318 7.333732 9.434237 9.607591 9.493253 6.820521 6.619084 9.034501 10.603046 5.510423 5.242576 4.552157 9.861879 11.320393 10.987725 2.541188 1.417162 2.442995 0.000000 4.498777 10.192386 8.665553 10.971573 10.546517 10.919717 8.061253 7.996937 10.882026 12.021088 6.707404 6.615936 5.849858 11.831253 12.890396 12.810061 3.842424 2.457776 1.412762 2.824242 0.000000 4.493336 10.205607 8.663335 10.735512 10.886014 10.879287 8.055204 7.996914 10.331760 11.858339 6.700056 6.615381 5.846180 11.098594 12.535966 12.190331 3.841378 2.457527 2.823947 1.412639 2.447728 0.000000 5.001074 10.807852 9.260725 11.445769 11.315002 11.531923 8.612073 8.606314 11.189847 12.519427 7.227977 7.207367 6.400235 12.025586 13.275412 13.052535 4.351025 2.840522 2.448364 2.448506 1.414501 1.414575 0.000000 7.492339 2.216184 3.488961 2.883912 1.105855 2.720967 4.184530 4.452795 4.265984 2.847346 5.486738 5.707722 6.143164 5.264202 4.197759 5.244225 8.412477 9.773457 10.312897 10.692515 11.642771 11.980751 12.418509 0.000000 6.249509 2.218011 2.791355 2.841248 1.104615 3.499916 2.903817 3.977631 4.140732 2.933505 4.112200 4.946468 5.000686 5.157831 4.249534 5.210052 7.349765 8.586294 9.055176 9.501624 10.317738 10.712204 11.085968 1.794249 0.000000 6.179967 2.188494 2.695128 3.527957 1.104421 2.782729 3.452265 3.324342 4.724707 4.032869 4.491946 4.404166 4.896264 5.975774 5.447239 6.284933 6.980364 8.332146 8.767891 9.369724 10.115094 10.641792 10.980307 1.786393 1.784185 0.000000 7.682933 2.190832 3.526580 2.692197 2.782199 1.104367 4.729502 4.034179 3.455870 3.306432 5.976555 5.449900 6.283373 4.493563 4.382605 4.889395 8.348240 9.823393 10.618703 10.577295 11.997183 11.960285 12.615429 2.530997 3.775455 3.206763 0.000000 6.585888 2.215019 2.880989 3.485619 2.721483 1.105943 4.264674 2.854422 4.180536 4.441951 5.262467 4.201974 5.242203 5.485258 5.691179 6.137187 7.058141 8.555332 9.267123 9.429434 10.671481 10.812831 11.378221 2.970266 3.774539 2.532096 1.786252 0.000000 6.544572 2.217467 2.836134 2.783017 3.499366 1.104659 4.143115 2.926533 2.898179 3.963447 5.157218 4.243503 5.203886 4.107529 4.921929 4.988397 7.069437 8.548560 9.484630 9.183170 10.848861 10.585624 11.349291 3.773486 4.385190 3.776037 1.784247 1.795379 0.000000 4.546252 2.747788 2.181613 2.760287 3.107889 4.256309 1.096346 3.421196 3.259297 3.357744 2.159612 3.913161 3.431197 4.152154 4.229852 4.578029 5.867112 6.960760 7.633802 7.618991 8.799162 8.786023 9.323911 4.011751 2.568598 3.667920 4.890364 4.775682 4.601699 0.000000 4.656705 2.834447 2.178751 4.055757 3.754093 2.550743 3.426901 1.094666 4.261451 5.360453 3.907731 2.159733 3.426037 5.640665 6.515859 6.641630 4.949087 6.458842 7.279452 7.280831 8.675142 8.676135 9.297888 4.511530 4.458787 3.454846 3.630825 2.221042 2.435268 4.340702 0.000000 5.745687 2.740767 2.734346 2.177861 4.247852 3.109472 3.242075 3.316725 1.096701 3.427414 4.124877 4.192056 4.540008 2.171861 3.909698 3.439670 6.576228 7.871330 8.958981 8.219810 10.190835 9.546005 10.456334 4.773812 4.591384 4.878783 3.677865 4.008654 2.571896 3.463759 3.609937 0.000000 7.967341 2.834296 4.066339 2.183748 2.549513 3.737095 4.290069 5.365795 3.433266 1.094712 5.664478 6.535747 6.661434 3.912744 2.166608 3.434922 9.106671 10.374487 11.038805 11.088382 12.286398 12.330801 12.888960 2.208195 2.447520 3.628883 3.429352 4.495813 4.441150 3.650163 5.664703 4.343839 0.000000 2.562441 4.750642 3.467603 5.040268 5.160188 6.031117 2.184791 3.907658 5.116003 5.828058 1.094454 3.431325 2.167143 5.947017 6.570988 6.632354 4.043855 4.800599 5.417906 5.403188 6.454646 6.441979 6.911623 6.209195 4.664606 5.303050 6.905787 6.296905 6.160436 2.506831 5.001907 4.866211 6.152246 0.000000 2.801852 4.777565 3.451681 5.825695 5.554262 4.945492 3.910860 2.171222 5.780228 7.146112 3.450232 1.094130 2.192656 7.041237 8.204741 8.167796 2.596796 4.093887 4.961598 4.962880 6.337556 6.338405 6.926684 6.520156 5.905866 5.142553 6.046301 4.637835 4.731830 5.007040 2.464117 4.946197 7.500468 4.346705 0.000000 7.618502 4.737689 5.013684 3.456436 6.020414 5.145391 5.104268 5.780209 2.174133 3.914404 5.922348 6.525864 6.591638 1.096199 3.434372 2.181158 8.559791 9.674809 10.825169 9.768765 11.926673 10.974640 11.996919 6.292518 6.151544 6.891417 5.296979 6.191999 4.643759 4.876765 6.099399 2.495859 5.008926 6.331226 7.289607 0.000000 9.393796 4.784142 5.836879 3.453397 4.959358 5.543966 5.812345 7.146048 3.909467 2.177316 7.066623 8.218798 8.185053 3.434886 1.096355 2.177689 10.615096 11.787644 12.585601 12.267634 13.744866 13.453497 14.152555 4.648495 4.755703 6.060337 5.127296 6.513665 5.886901 4.995174 7.493452 5.005997 2.484585 7.349638 9.205651 4.344925 0.000000 9.269656 5.506018 6.216143 3.956240 6.302042 6.101148 6.153487 7.328360 3.443959 3.447987 7.192559 8.237637 8.178841 2.184951 2.181792 1.095891 10.407372 11.507994 12.514891 11.713440 13.607339 12.872362 13.775353 6.259975 6.227291 7.361952 5.885067 7.196164 5.983015 5.512973 7.684386 4.345797 4.338691 7.444865 9.143532 2.518315 2.514406 0.000000 2.122089 6.626995 5.162343 7.643470 7.113090 7.071555 5.079430 4.178690 7.651556 8.848218 4.059927 2.825961 2.735484 8.831188 9.890670 9.891498 1.109094 2.174008 2.699338 3.419791 4.090909 4.599044 4.867534 8.163252 7.195357 6.600584 8.164126 6.716948 6.987426 6.083361 4.681231 6.887370 9.113997 4.499377 2.338517 9.053505 10.831182 10.829150 0.000000 2.121949 6.649075 5.167103 7.400245 7.487533 7.031011 5.081259 4.184570 7.074956 8.693150 4.060353 2.831109 2.738443 8.108051 9.557620 9.304922 1.109121 2.173128 3.418201 2.698470 4.597223 4.089273 4.865587 8.522818 7.616087 7.191133 8.129719 6.886023 6.688381 6.078584 4.686708 6.176376 9.166237 4.495561 2.342955 8.125542 10.566876 10.153880 1.803326 0.000000 3.359607 8.525255 7.058676 9.493931 8.733870 9.199428 6.615047 6.345055 9.605545 10.538704 5.394913 5.044701 4.452065 10.708884 11.557117 11.643350 2.745500 2.177177 1.096769 3.436340 2.178756 3.920702 3.442134 9.805558 8.573443 8.185389 10.258853 8.837130 9.254214 7.426703 6.972583 8.960468 10.692944 5.373890 4.782213 10.960861 12.401887 12.541523 2.490483 3.745177 0.000000 3.347258 8.553747 7.054351 9.003065 9.444261 9.114562 6.602455 6.345532 8.459985 10.206898 5.379202 5.043970 4.444052 9.213744 10.844044 10.397015 2.743535 2.177218 3.436359 1.096732 3.920959 2.178644 3.442223 10.503289 9.392817 9.295090 10.182631 9.137266 8.697243 7.399521 6.975287 7.597735 10.783656 5.347325 4.784764 9.026616 11.822084 11.080701 3.746700 2.490883 4.341242 0.000000 5.313928 10.858530 9.360453 11.696208 11.082334 11.609635 8.741464 8.719172 11.702770 12.696678 7.411844 7.372609 6.612905 12.681340 13.607506 13.608201 4.718776 3.448577 2.177752 3.919900 1.095660 3.441444 2.180186 12.166775 10.815828 10.592241 12.673184 11.305322 11.614330 9.445018 9.388527 11.054162 12.886742 7.125794 7.103369 12.832625 14.425055 14.423139 4.792269 5.548753 2.507936 5.016615 0.000000 5.305865 10.880759 9.356991 11.300558 11.651050 11.542269 8.731662 8.719382 10.780673 12.421965 7.400113 7.371972 6.607283 11.444544 13.006105 12.556442 4.717489 3.448415 3.919610 2.177698 3.441301 1.095665 2.180043 12.736462 11.476952 11.472562 12.611332 11.541710 11.174803 9.423330 9.390450 9.979545 12.961975 7.105403 7.105018 11.222765 13.928654 13.170358 5.550883 4.791019 5.016363 2.507924 4.347937 0.000000 6.059385 11.868806 10.323369 12.477475 12.355741 12.617387 9.629702 9.695140 12.207619 13.525332 8.235645 8.299236 7.463827 13.002126 14.250119 14.011712 5.446913 3.936413 3.441907 3.441904 2.180961 2.180908 1.095891 13.460664 12.091145 12.025790 13.698128 12.469550 12.434755 10.300844 10.393455 11.486204 13.893184 7.850664 8.020993 12.948524 15.109377 14.703934 5.943344 5.941194 4.348038 4.347925 2.512673 2.512235 0.000000 0.6996201 0.0860921 0.0818493 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= 260 261 261 261 261 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 84804 LenC2= 13290 LenP2D= 41418. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 5.18D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 261 261 261 262 262 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -925.071070388421 -925.213727983924 -0.142657595503 -925.432079355105 -0.218351371181 -925.428814994549 0.003264360555 -925.462793155323 -0.033978160773 -925.463698105708 -0.000904950386 -925.463722585633 -0.000024479924 -925.463738073751 -0.000015488118 -925.463504948047 0.000233125704 -925.463505313840 -0.000000365793 -925.463505686555 -0.000000372715 -925.463506039301 -0.000000352746 -925.463506063165 -0.000000023864 -925.463506063571 -0.000000000406 -925.463506063710 -0.000000000139 -925.463506063736 -0.000000000026 -925.463506064 16 9.221290215056e+02 -5.580716052222e+03 2.018375908878e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720368750. IVT= 248800 IEndB= 248800 NGot= 2818572288 MDV= 2108601839 LenX= 2108601839 LenY= 2108526322 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.28261909e-01 -2.30416947e-01 -4.51612927e-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 44 45 8 6 6 6 6 6 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 1 1 1 1 1 1 -0.008712245 0.014640902 0.031658881 0.043232756 -0.020823971 -0.006934683 0.010721608 -0.004249063 -0.016395489 -0.051602871 -0.074592118 0.004217860 -0.005329312 0.001006048 -0.000795972 -0.008629299 0.002422738 0.003683931 -0.007917225 0.004630393 0.008333875 -0.007218803 0.000882688 -0.001008851 0.002634577 0.036161955 -0.019900312 0.034374483 0.017574831 0.025345252 0.004209700 0.005977260 0.017115736 0.009980265 -0.009142274 -0.017159705 -0.005793990 -0.004152010 -0.011966432 -0.003018543 0.011901964 -0.011334270 0.012371634 0.005287476 0.008870808 0.009373897 0.011146487 0.002606530 -0.017566602 -0.002844390 -0.015657119 0.009747035 -0.002532731 0.000213176 -0.002599261 -0.008543946 0.003623534 0.000752975 0.008867183 -0.003857144 -0.007017704 -0.008140602 0.005722624 -0.003197394 0.011141391 -0.002607868 -0.011892822 0.003659075 0.002847730 0.005710086 0.000679977 -0.001134868 -0.000459850 0.003055198 0.005228637 -0.004554560 -0.002327643 -0.002854194 0.004243571 0.001276396 0.003419182 -0.003734349 -0.005590566 -0.000495640 -0.001706335 0.004549727 -0.004003817 0.005350478 0.001264158 0.002783903 0.006131572 -0.002286074 -0.003273250 -0.006448750 -0.003499039 -0.002768238 -0.004418360 -0.008455085 0.000832345 -0.004928641 0.002340644 0.003603771 -0.007449589 0.000746498 -0.001064147 -0.000350973 0.005919176 -0.004095410 0.005268336 0.001167813 0.004872195 0.003827087 0.005687591 0.000526571 0.003876749 -0.007538115 -0.002586670 0.005952174 0.001772674 -0.006404412 0.003972705 -0.005549874 0.000808902 0.005596081 0.002904578 -0.002822248 -0.004169865 -0.004272276 0.002921366 -0.002206227 0.006041620 -0.001530484 -0.006404199 0.001833337 0.001414409 0.074592118 0.012367598 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -925.493872790287 -925.494071860368 -0.000199070081 -925.494071972985 -0.000000112616 -925.494089645951 -0.000017672966 -925.494088946763 0.000000699188 -925.494090520381 -0.000001573618 -925.494090707727 -0.000000187346 -925.494090728249 -0.000000020522 -925.494090729505 -0.000000001256 -925.494090729723 -0.000000000218 -925.494090729765 -0.000000000042 -925.494090730 11 9.205372187374e+02 -5.518242706025e+03 1.988126670743e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720368750. IVT= 248800 IEndB= 248800 NGot= 2818572288 MDV= 2108601839 LenX= 2108601839 LenY= 2108526322 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= 37675 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V -18.784940 -9.956820 -9.956809 -9.922471 -9.919538 -9.911501 -9.910795 -9.910719 -9.910470 -9.910419 -9.907925 -9.903078 -9.901456 -9.900568 -9.900426 -9.899697 -9.899291 -9.897369 -9.897339 -9.896255 -9.895269 -9.883054 -9.882188 -0.958616 -0.784581 -0.780830 -0.765535 -0.731057 -0.706265 -0.678511 -0.673079 -0.667842 -0.662119 -0.650776 -0.619284 -0.615315 -0.561473 -0.550999 -0.548556 -0.536309 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0.358356 0.361078 0.365801 0.368865 0.373242 0.377697 0.378555 0.383502 0.394531 0.400463 0.402248 0.404073 0.407986 0.409653 0.414507 0.420365 0.424316 0.428972 0.430754 0.434143 0.438785 0.445233 0.451368 0.456130 0.459438 0.467769 0.474780 0.482121 0.489441 0.494786 0.503362 0.513551 0.517730 0.529045 0.537689 0.549281 0.577403 0.588011 0.603914 0.606508 0.615091 0.619765 0.622703 0.630194 0.633786 0.642835 0.645433 0.659031 0.661525 0.666410 0.695164 0.718872 0.730422 0.738035 0.742500 0.781465 0.789591 0.843035 0.848981 0.857880 0.882132 0.885436 0.903722 0.908969 0.914421 0.921014 0.923786 0.939461 0.950106 0.966350 0.974772 0.983999 0.994005 1.015791 1.028276 1.048128 1.059201 1.066299 1.084231 1.092687 1.096793 1.099924 1.106615 1.126628 1.133704 1.157666 1.160835 1.162422 1.165032 1.184741 1.207952 1.226916 1.236302 1.261682 1.298564 1.307442 1.338955 1.350014 1.379779 1.448184 1.475466 1.489902 1.520005 1.525337 1.819425 22.295370 22.327782 22.386292 22.517460 22.548750 22.558449 22.566925 22.572399 22.587547 22.604859 22.611815 22.632461 22.658851 22.663418 22.665452 22.686692 22.696105 22.738364 22.757920 22.775347 22.788686 22.802508 41.573988 29.116084 15.957712 15.956764 15.958939 15.954636 15.956200 15.953990 15.956181 15.956053 15.955710 15.955146 15.954792 15.954393 15.954114 15.955631 15.955538 15.956292 15.954265 15.954554 15.954232 15.954334 15.955974 15.955993 2.518389 1.468300 1.469935 1.517549 1.468924 1.591027 1.606775 1.587599 1.593773 1.690610 1.615618 1.613178 1.383100 1.458616 1.430284 1.512361 1.467517 1.552051 1.485994 1.310363 1.382034 1.045290 1.095715 1.201238 1.336329 1.312563 1.349703 1.288189 1.214459 1.321677 1.128183 1.326131 1.245773 1.278794 1.237741 1.181168 1.239700 1.236992 1.083465 1.144989 1.015174 1.226743 1.479264 1.044893 1.342897 1.349099 1.355345 1.398306 1.426738 1.700233 1.711876 1.550583 1.135442 1.220039 1.129085 1.139049 1.241044 1.673174 1.520907 1.374648 1.352190 1.413967 1.426936 1.619985 1.858695 1.244154 1.280642 1.207830 1.447729 1.447444 1.439125 1.220415 1.449018 1.248097 1.121737 1.138703 1.148018 1.185454 1.210137 1.207682 1.232868 1.246709 1.360415 1.437784 1.330512 1.583163 1.338040 1.283111 1.405171 1.378697 1.242319 1.229561 1.250413 1.339653 1.338254 1.092757 0.883231 1.410248 1.171668 1.191900 1.264075 1.117336 1.126977 1.181228 1.425729 1.596893 1.495698 1.293999 1.451246 1.440757 1.624687 1.383383 1.505809 1.659210 1.414637 1.336777 1.788991 1.361728 1.497077 1.558585 2.079362 1.601947 1.400350 1.610139 1.556227 1.612725 1.693339 1.763311 1.607015 1.659787 1.822216 1.700016 1.754544 1.648469 1.858689 1.865867 2.192541 1.717116 2.049404 1.741740 1.964567 2.067753 2.059931 1.989766 2.012897 1.900863 1.945575 1.933635 1.948826 2.005964 2.033276 2.106791 1.862511 2.081376 1.882718 1.992534 2.014127 2.023997 2.148234 1.897571 1.897816 2.014136 2.078209 2.602851 2.958237 2.406479 2.621191 2.618525 2.369241 2.372944 2.156535 1.951407 2.559976 1.885807 2.682590 2.801569 2.186973 2.506810 2.362040 2.446831 2.456545 2.738845 2.633124 2.736253 2.814247 2.697103 2.962965 2.926907 2.947748 2.803777 2.882058 2.771178 3.019637 2.942214 2.973343 2.946955 2.983414 3.063282 3.073739 2.965779 3.033714 2.706889 2.741771 2.900167 2.638252 2.807653 2.698955 2.692298 2.635091 2.565443 2.703153 2.756173 2.564777 2.725843 2.675712 2.657194 3.002770 2.659943 2.759964 2.788359 2.803814 2.808432 2.814604 3.099914 3.124680 2.951371 3.032984 5.374079 57.408201 57.407438 57.405855 57.409542 57.406564 57.409357 57.406582 57.406431 57.409072 57.400477 57.392671 57.394680 57.392515 57.394947 57.395786 57.402073 57.396863 57.397867 57.397112 57.381829 57.380434 57.384410 105.841075 9.205372187374D+02 PT6009.600S Wed Aug 9 23:11:08 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O C C C C C 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 H H H H H H -0.227391 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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 44 H 1S 2S 45 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 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AuxInfo=1/0/N:5,6,23,16,21,22,14,15,19,20,9,10,7,8,11,12,17,18,4,3,13,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3/rA:45OCC3C3CCC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s4;s4;s7;s8;s1s11s12;s9;s10;s14s15;s1;s17;s18;s18;s19;s20;s21s22;s5;s5;s5;s6;s6;s6;s7;s8;s9;s10;s11;s12;s14;s15;s16;s17;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2157 CBGUSER 000110267 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C22H22O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 280.23479999999984 0 1 AuxInfo=1/0/N:5,6,23,16,21,22,14,15,19,20,9,10,7,8,11,12,17,18,4,3,13,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3/rA:45OCC3C3CCC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s4;s4;s7;s8;s1s11s12;s9;s10;s14s15;s1;s17;s18;s18;s19;s20;s21s22;s5;s5;s5;s6;s6;s6;s7;s8;s9;s10;s11;s12;s14;s15;s16;s17;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26814.inp" -scrdir="/scratch/" chk=000110267-Freq.chk nprocshared=12 mem=21GB #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 000110267 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 16 12 12 12 12 12 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 1 1 1 1 1 1 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 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 1.0078250 1.0078250 0 0 0 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 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 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| 0.000299 0.000072 0.057103 0.020086 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.996822e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1684.0847358842 274 640 274 81 81 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 45 45 45 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 0 0 280.23479999999984 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3.873154 2.470457 4.362219 4.411178 5.045885 1.403747 2.813334 4.476391 5.324082 0.000000 2.504510 3.912306 2.473650 4.901258 4.692785 4.352336 2.816999 1.416999 4.926772 6.182000 2.448337 0.000000 1.407169 4.407987 2.860543 5.155720 5.057209 5.234890 2.443321 2.446494 5.154744 6.303175 1.418679 1.414544 0.000000 7.417034 3.874856 4.358043 2.468393 5.045849 4.410094 4.486501 5.304871 1.410246 2.818248 5.493945 6.194430 6.278433 0.000000 8.482683 3.907072 4.899561 2.466184 4.350258 4.674014 4.946041 6.168622 2.813148 1.415635 6.206386 7.237383 7.254576 2.438444 0.000000 8.407521 4.410252 5.156689 2.860351 5.237192 5.050414 5.174176 6.289616 2.449342 2.453316 6.288757 7.251468 7.252546 1.415399 1.411782 0.000000 1.485427 6.702921 5.175425 7.525002 7.338624 7.250885 4.908616 4.316256 7.367562 8.735538 3.743499 2.900023 2.466362 8.436198 9.658285 9.532520 0.000000 2.421035 8.102446 6.558711 8.845164 8.682221 8.731168 6.103729 5.797095 8.642441 10.002201 4.801690 4.387114 3.732943 9.616274 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7.192559 8.237637 8.178842 2.184952 2.181793 1.095892 10.407372 11.507995 12.514891 11.713440 13.607340 12.872363 13.775354 6.259976 6.227292 7.361953 5.885067 7.196164 5.983016 5.512973 7.684387 4.345797 4.338692 7.444866 9.143534 2.518315 2.514406 0.000000 2.122089 6.626995 5.162343 7.643470 7.113090 7.071555 5.079431 4.178690 7.651556 8.848218 4.059927 2.825961 2.735484 8.831188 9.890670 9.891498 1.109094 2.174007 2.699337 3.419790 4.090909 4.599044 4.867534 8.163252 7.195357 6.600584 8.164126 6.716948 6.987426 6.083361 4.681231 6.887370 9.113997 4.499377 2.338516 9.053505 10.831182 10.829151 0.000000 2.121949 6.649075 5.167103 7.400245 7.487533 7.031011 5.081259 4.184570 7.074956 8.693150 4.060352 2.831109 2.738443 8.108051 9.557619 9.304921 1.109121 2.173128 3.418201 2.698469 4.597223 4.089273 4.865587 8.522818 7.616087 7.191133 8.129718 6.886022 6.688381 6.078584 4.686708 6.176376 9.166237 4.495561 2.342955 8.125542 10.566877 10.153881 1.803326 0.000000 3.359608 8.525256 7.058677 9.493931 8.733871 9.199428 6.615047 6.345055 9.605546 10.538704 5.394913 5.044701 4.452066 10.708884 11.557117 11.643350 2.745500 2.177177 1.096769 3.436339 2.178756 3.920702 3.442133 9.805558 8.573443 8.185389 10.258852 8.837130 9.254214 7.426704 6.972582 8.960468 10.692944 5.373891 4.782212 10.960861 12.401888 12.541523 2.490483 3.745177 0.000000 3.347258 8.553748 7.054352 9.003066 9.444262 9.114562 6.602456 6.345532 8.459986 10.206898 5.379202 5.043970 4.444053 9.213744 10.844043 10.397015 2.743535 2.177218 3.436358 1.096732 3.920959 2.178643 3.442222 10.503289 9.392817 9.295090 10.182631 9.137266 8.697244 7.399521 6.975287 7.597736 10.783657 5.347325 4.784765 9.026616 11.822085 11.080702 3.746700 2.490883 4.341241 0.000000 5.313928 10.858530 9.360453 11.696208 11.082334 11.609635 8.741464 8.719172 11.702770 12.696678 7.411844 7.372609 6.612905 12.681340 13.607506 13.608201 4.718776 3.448576 2.177752 3.919900 1.095660 3.441445 2.180186 12.166775 10.815828 10.592241 12.673183 11.305321 11.614329 9.445019 9.388526 11.054162 12.886741 7.125793 7.103368 12.832625 14.425056 14.423139 4.792268 5.548753 2.507935 5.016615 0.000000 5.305865 10.880759 9.356991 11.300558 11.651050 11.542269 8.731662 8.719382 10.780673 12.421965 7.400113 7.371972 6.607283 11.444544 13.006105 12.556441 4.717489 3.448415 3.919610 2.177698 3.441302 1.095665 2.180045 12.736462 11.476953 11.472561 12.611332 11.541710 11.174803 9.423330 9.390450 9.979545 12.961975 7.105403 7.105018 11.222765 13.928654 13.170358 5.550883 4.791019 5.016363 2.507924 4.347938 0.000000 6.059385 11.868806 10.323369 12.477475 12.355741 12.617387 9.629703 9.695140 12.207619 13.525331 8.235645 8.299236 7.463827 13.002125 14.250118 14.011711 5.446913 3.936412 3.441906 3.441904 2.180961 2.180908 1.095891 13.460664 12.091145 12.025789 13.698128 12.469550 12.434755 10.300843 10.393454 11.486204 13.893184 7.850663 8.020992 12.948524 15.109377 14.703934 5.943344 5.941194 4.348038 4.347924 2.512674 2.512236 0.000000 C22H22O 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 0 0 280.23479999999984 AuxInfo=1/0/N:5,6,23,16,21,22,14,15,19,20,9,10,7,8,11,12,17,18,4,3,13,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3/rA:45OCC3C3CCC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s4;s4;s7;s8;s1s11s12;s9;s10;s14s15;s1;s17;s18;s18;s19;s20;s21s22;s5;s5;s5;s6;s6;s6;s7;s8;s9;s10;s11;s12;s14;s15;s16;s17;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6996201 0.0860921 0.0818493 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= 84804 LenC2= 13290 LenP2D= 41418. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 5.18D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 261 261 262 262 262 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -925.137390707223 -925.266005653968 -0.128614946744 -925.465684359644 -0.199678705676 -925.458548180681 0.007136178962 -925.492486517037 -0.033938336355 -925.493959004066 -0.001472487030 -925.494011624369 -0.000052620303 -925.494036385613 -0.000024761243 -925.494121629362 -0.000085243750 -925.494121980339 -0.000000350977 -925.494122236022 -0.000000255683 -925.494122530134 -0.000000294112 -925.494122553125 -0.000000022991 -925.494122553894 -0.000000000769 -925.494122554047 -0.000000000152 -925.494122554069 -0.000000000023 -925.494122554 16 9.205369348603e+02 -5.518242384360e+03 1.988126591062e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720369206. IVT= 249256 IEndB= 249256 NGot= 2818572288 MDV= 2108601383 LenX= 2108601383 LenY= 2108525866 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= 37675 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 2818571560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720133280. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.56D-14 1.00D-09 XBig12= 5.20D+02 9.53D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.56D-14 1.00D-09 XBig12= 1.18D+02 2.45D+00. 135 vectors produced by pass 2 Test12= 1.56D-14 1.00D-09 XBig12= 3.91D-01 4.64D-02. 135 vectors produced by pass 3 Test12= 1.56D-14 1.00D-09 XBig12= 1.13D-04 6.72D-04. 82 vectors produced by pass 4 Test12= 1.56D-14 1.00D-09 XBig12= 2.63D-08 1.20D-05. 7 vectors produced by pass 5 Test12= 1.56D-14 1.00D-09 XBig12= 2.62D-12 1.49D-07. 3 vectors produced by pass 6 Test12= 1.56D-14 1.00D-09 XBig12= 1.75D-15 2.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 632 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 335.780 0.736 211.046 5.982 7.752 175.980 514.866 9.708 405.001 20.125 15.910 353.020 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3753.700S Wed Aug 9 23:16:36 2017 -18.78494 -9.95682 -9.95682 -9.92248 -9.91953 -9.91150 -9.91079 -9.91072 -9.91047 -9.91042 -9.90793 -9.90309 -9.90147 -9.90058 -9.90042 -9.89969 -9.89929 -9.89738 -9.89733 -9.89626 -9.89527 -9.88306 -9.88220 -0.95862 -0.78458 -0.78083 -0.76554 -0.73106 -0.70626 -0.67851 -0.67308 -0.66784 -0.66212 -0.65077 -0.61928 -0.61532 -0.56148 -0.55100 -0.54856 -0.53631 -0.52965 -0.52324 -0.49328 -0.47604 -0.46525 -0.45564 -0.42951 -0.42497 -0.41966 -0.40632 -0.39914 -0.39578 -0.38995 -0.38598 -0.38195 -0.37532 -0.37372 -0.36835 -0.36656 -0.35542 -0.34580 -0.33974 -0.32665 -0.32553 -0.32339 -0.31706 -0.31389 -0.30625 -0.30326 -0.30183 -0.29177 -0.28636 -0.27679 -0.27187 -0.26341 -0.23002 -0.22893 -0.22288 -0.21899 -0.21190 -0.18370 -0.04932 -0.04165 -0.03600 -0.03219 -0.02739 -0.01905 0.05897 0.08092 0.08692 0.09055 0.09372 0.09983 0.10190 0.10904 0.11354 0.12069 0.12768 0.12876 0.13443 0.13549 0.13967 0.14173 0.14303 0.14960 0.14972 0.15582 0.15838 0.16040 0.16799 0.17384 0.17468 0.18079 0.19148 0.19284 0.19706 0.20369 0.20838 0.21390 0.21684 0.22483 0.23315 0.24474 0.24797 0.25427 0.25632 0.26156 0.26588 0.26935 0.27632 0.28328 0.28910 0.29437 0.29673 0.30072 0.30430 0.31606 0.31772 0.32012 0.33178 0.33376 0.34006 0.34842 0.35218 0.35357 0.35607 0.35836 0.36108 0.36578 0.36885 0.37325 0.37771 0.37856 0.38349 0.39448 0.40045 0.40228 0.40407 0.40798 0.40968 0.41450 0.42037 0.42431 0.42898 0.43076 0.43415 0.43877 0.44520 0.45137 0.45611 0.45944 0.46773 0.47478 0.48211 0.48943 0.49478 0.50334 0.51351 0.51767 0.52903 0.53769 0.54927 0.57737 0.58802 0.60391 0.60649 0.61508 0.61976 0.62268 0.63018 0.63380 0.64285 0.64546 0.65906 0.66147 0.66642 0.69519 0.71885 0.73041 0.73804 0.74250 0.78148 0.78958 0.84303 0.84898 0.85789 0.88210 0.88542 0.90371 0.90897 0.91442 0.92101 0.92377 0.93947 0.95010 0.96634 0.97477 0.98399 0.99400 1.01580 1.02823 1.04812 1.05920 1.06631 1.08423 1.09270 1.09680 1.09993 1.10658 1.12664 1.13371 1.15766 1.16084 1.16243 1.16503 1.18474 1.20796 1.22691 1.23631 1.26169 1.29856 1.30745 1.33896 1.35003 1.37979 1.44819 1.47546 1.48989 1.52001 1.52534 1.81943 22.29537 22.32779 22.38629 22.51746 22.54875 22.55844 22.56693 22.57239 22.58754 22.60486 22.61181 22.63245 22.65885 22.66342 22.66545 22.68669 22.69611 22.73835 22.75791 22.77535 22.78869 22.80250 41.57398 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 44 45 O C C C C C 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 H H H H H H -0.259937 0.038630 0.447601 0.431412 -0.756140 -0.755529 -0.363485 -0.436339 -0.383714 -0.421194 -0.388782 -0.367449 0.327445 -0.243201 -0.241945 -0.248732 -0.457408 0.477921 -0.389779 -0.388318 -0.227541 -0.227510 -0.231369 0.208042 0.230221 0.232965 0.235183 0.208512 0.230145 0.248223 0.241929 0.247557 0.243210 0.249448 0.245914 0.223038 0.221390 0.226231 0.209572 0.209339 0.234353 0.234548 0.227800 0.227752 0.229991 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 O C C C C C C C C C C C C C C C C C C C C C C -0.259937 0.038630 0.447601 0.431412 -0.084912 -0.081689 -0.115262 -0.194410 -0.136157 -0.177984 -0.139334 -0.121535 0.327445 -0.020163 -0.020555 -0.022501 -0.038498 0.477921 -0.155426 -0.153770 0.000259 0.000243 -0.001378 0.00000 3.67494722e-01 -3.47536534e-01 3.94818048e-01 3.35780195e+02 7.35704248e-01 2.11046328e+02 5.98239234e+00 7.75215963e+00 1.75979727e+02 -0.0003 0.0004 0.0005 2.9368 4.0972 6.7422 12.5172 22.9790 30.5346 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.1976 22.8153 30.1820 35.1010 50.2330 66.1498 91.7056 119.9547 129.3086 173.4675 196.7729 232.9507 249.8260 270.9129 303.3502 306.7955 316.6895 328.1130 336.4941 356.5398 396.9509 402.4157 402.5117 413.6887 448.6566 482.9034 504.7358 538.1842 551.3498 572.1209 605.4277 617.5835 618.0459 633.1947 671.1892 702.1675 705.0697 737.8554 748.6488 770.2034 777.9364 803.1536 812.8303 841.3894 847.2773 852.2084 852.4814 909.4939 921.5618 925.4048 932.0847 939.1995 946.0804 971.5888 975.7765 976.3568 978.6551 990.1298 990.8868 993.0718 997.1878 999.5103 1005.0177 1025.8050 1027.2052 1074.6668 1090.3943 1091.9629 1110.3025 1118.6779 1157.1625 1171.8174 1173.1451 1177.6431 1187.6322 1194.9972 1196.4239 1219.0987 1228.0699 1230.5350 1247.0500 1307.6848 1320.2645 1325.7649 1354.7997 1370.1449 1372.9725 1378.1000 1387.6436 1394.1030 1415.3918 1433.2352 1441.4238 1463.4812 1470.6205 1477.4238 1482.0449 1485.7621 1486.6288 1487.5638 1498.6149 1578.3355 1589.3875 1597.6716 1610.8205 1618.2433 1620.5661 2956.8428 2975.8802 2979.1652 3016.3037 3070.7129 3073.7441 3082.8854 3084.9257 3116.3423 3122.0512 3123.4581 3124.3579 3128.3942 3136.2337 3136.9670 3139.1822 3148.9343 3149.0598 3161.1104 3162.0662 3164.7822 3164.9638 3.6993 5.2763 4.0510 3.8033 4.7121 4.9818 3.8977 4.2540 5.1162 3.7423 4.6293 2.9776 3.3704 1.2298 2.5910 1.1905 3.5835 2.7187 2.3763 4.0727 3.8114 2.8092 2.8023 2.9686 3.8280 3.5022 3.5743 4.0312 3.1182 2.8133 4.4319 6.3679 6.3427 6.9587 5.2789 1.7824 1.6211 3.6432 2.2655 2.3710 2.2432 3.9573 1.3964 1.5253 3.4447 1.2484 1.2532 1.8940 1.9221 1.6451 1.4945 1.4453 3.8494 1.3602 1.3954 1.3892 1.5681 4.5063 5.6608 1.3973 1.3506 1.8960 1.7727 2.4852 2.1746 1.7486 1.5018 1.9677 1.9312 1.6308 2.4021 1.0538 1.0540 1.5596 1.1172 1.1201 1.0881 2.0593 3.1859 2.6314 3.2595 1.2923 1.3545 1.2710 1.7689 2.8765 1.4418 3.5126 8.4538 1.1986 3.6367 2.2117 2.1902 1.0760 1.1385 1.1317 1.4399 1.0872 1.7383 1.6261 2.1849 6.9940 6.0426 6.1350 6.0345 6.2315 6.3519 1.0556 1.0348 1.0356 1.1074 1.0995 1.0995 1.0999 1.0995 1.0850 1.0851 1.0871 1.0883 1.0885 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