Gaussian 09 GINC-KIMIK2077 CBGUSER 000264926 EM64L-G09RevD.01 5-Mar-2018 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 252.18339999999984 0 1 AuxInfo=1/0/N:11,12,14,20,18,19,16,17,6,7,13,15,5,9,8,10,4,3,1,2/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,19.1,20.1/rA:40O1O1NNCCCC3C3C3CCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s1s5;s8;s2s3s9;s7;s7;s4s9;s13;s4;s15;s15;s16;s17;s18s19;s5;s6;s6;s7;s3;s11;s11;s11;s12;s12;s12;s4;s14;s14;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1805.inp" -scrdir="/scratch/" chk=000264926.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000264926 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 16 16 14 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 15.9949146 15.9949146 14.0030740 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 0 0 2 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 (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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 11 11 11 12 12 12 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 8 10 5 10 25 13 15 32 6 8 21 7 22 23 11 12 24 9 10 13 26 27 28 29 30 31 14 33 34 35 16 17 18 36 19 37 20 38 20 39 40 1.2083 1.2208 1.4842 1.407 1.0088 1.3794 1.4464 1.0238 1.5321 1.5601 1.1213 1.544 1.1072 1.1127 1.533 1.5327 1.1218 1.4608 1.4786 1.3789 1.0966 1.096 1.095 1.0956 1.0962 1.0948 1.4951 1.1024 1.12 1.094 1.405 1.4044 1.3967 1.0873 1.3966 1.089 1.399 1.0898 1.3989 1.0897 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 10 13 13 15 3 3 3 6 6 8 5 5 5 7 7 22 6 6 6 11 11 12 1 1 5 8 8 10 2 2 3 7 7 7 26 26 27 7 7 7 29 29 30 4 4 9 13 13 13 33 33 34 4 4 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 10 25 25 15 32 32 6 8 21 8 21 21 7 22 23 22 23 23 11 12 24 12 24 24 5 9 9 10 13 13 3 9 9 26 27 28 27 28 28 29 30 31 30 31 31 9 14 14 33 34 35 34 35 35 16 17 17 18 36 36 19 37 37 20 38 38 20 39 39 19 40 40 112.6475 120.8716 123.5532 127.0898 118.3081 114.6011 114.0534 102.6156 109.2813 111.161 110.4172 108.9778 114.6229 110.0907 108.3552 109.4455 108.3621 105.5511 111.37 112.2257 106.599 110.8076 107.8492 107.7331 122.4387 129.5014 107.9637 108.2293 128.983 122.6696 122.1583 129.6103 108.2308 111.8136 111.468 111.3472 107.0919 107.2827 107.5934 111.8884 111.0017 111.6031 106.7963 108.0164 107.29 125.6741 113.7048 120.6183 111.0373 110.2901 115.7185 104.054 108.3944 106.6187 118.4726 120.0634 121.2768 118.8332 120.9266 120.2165 118.8667 120.5175 120.6096 120.4931 119.5775 119.9279 120.4835 119.5836 119.9329 120.0448 119.9599 119.993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 25 25 25 5 5 25 25 15 15 32 32 13 13 32 32 3 3 3 8 8 8 21 21 21 3 3 6 6 21 21 5 5 5 22 22 22 23 23 23 6 6 6 12 12 12 24 24 24 6 6 6 11 11 11 24 24 24 1 1 5 5 8 8 13 13 8 8 10 10 4 4 4 9 9 9 4 4 17 17 4 4 16 16 15 15 36 36 15 15 37 37 16 16 38 38 17 17 39 39 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 5 5 5 5 5 5 10 10 10 10 13 13 13 13 15 15 15 15 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 6 8 21 6 8 21 2 9 2 9 9 14 9 14 16 17 16 17 7 22 23 7 22 23 7 22 23 1 9 1 9 1 9 11 12 24 11 12 24 11 12 24 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 10 13 10 13 2 3 2 3 4 14 4 14 33 34 35 33 34 35 18 36 18 36 19 37 19 37 20 38 20 38 20 39 20 39 19 40 19 40 18 40 18 40 -114.5396 5.7913 121.3443 46.7539 167.0849 -77.3622 175.4342 -4.8088 14.7224 -165.5206 14.556 -166.0549 -165.0618 14.3273 -137.3732 47.5338 42.2567 -132.8363 -90.2692 33.6191 148.5881 154.3111 -81.8007 33.1683 33.2346 157.1229 -87.9081 172.1493 -4.5959 -65.5402 117.7145 56.3772 -120.368 -62.9183 61.9688 179.6883 172.8504 -62.2625 55.4571 58.2206 -176.8923 -59.1727 63.8906 -55.9491 -176.1093 -61.7867 178.3735 58.2134 -179.4763 60.6839 -59.4763 -68.7826 172.0204 52.3883 56.4138 -62.7832 177.5847 174.1743 54.9773 -64.6548 -174.382 1.6894 2.0576 178.1291 -178.7388 1.5282 4.8885 -174.8445 22.2016 -157.1483 -162.232 18.4181 -103.9663 141.2252 20.1254 75.457 -39.3515 -160.4513 -175.36 6.4063 -0.3292 -178.5629 175.2959 -5.6107 0.3432 179.4366 0.344 -179.1991 178.5906 -0.9526 -0.3722 179.5754 -179.4647 0.4829 -0.3796 -179.824 179.1619 -0.2824 0.3938 179.838 -179.5535 -0.1093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 225 240 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 40 40 40 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= 12880 NPrTT= 65460 LenC2= 11523 LenP2D= 36875. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 9.06D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 225 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00255 0.00305 0.00332 0.00364 0.00489 0.00506 0.00635 0.01213 0.01542 0.01657 0.01802 0.01911 0.02034 0.02076 0.02095 0.02103 0.02111 0.02116 0.02120 0.02125 0.02233 0.02665 0.03233 0.03542 0.04146 0.04372 0.04626 0.04755 0.04952 0.05034 0.05199 0.05430 0.05450 0.05500 0.05635 0.06934 0.07130 0.07412 0.08854 0.12648 0.14040 0.15064 0.15784 0.15920 0.15958 0.15988 0.15998 0.15999 0.16000 0.16000 0.16002 0.16006 0.16009 0.16020 0.16032 0.16069 0.16386 0.17464 0.17905 0.20440 0.21178 0.22012 0.22211 0.23305 0.23885 0.24191 0.24897 0.25017 0.25318 0.25555 0.26446 0.29004 0.29181 0.29187 0.30351 0.31360 0.31411 0.31552 0.32030 0.32322 0.32770 0.32942 0.33411 0.33904 0.34096 0.34120 0.34175 0.34241 0.34264 0.34356 0.34411 0.34835 0.34844 0.34932 0.35011 0.35109 0.36066 0.37901 0.40043 0.41444 0.41693 0.42850 0.43800 0.44960 0.45555 0.45927 0.46261 0.47882 0.48552 0.57948 0.67590 0.79146 0.97380 RFO step: Lambda=-3.99868468D-08. 1 2 0.00118748 0.00000093 0.00000084 0.00000014 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 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 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 2.39790 2.40561 2.77790 2.63285 1.92588 2.60510 2.70735 1.93649 2.93152 2.93793 2.09684 2.93995 2.09465 2.09408 2.92549 2.92620 2.09930 2.76486 2.82962 2.65654 2.09115 2.08891 2.08967 2.09386 2.08930 2.09093 2.86697 2.09226 2.08714 2.08721 2.67910 2.67606 2.66461 2.07340 2.66308 2.06589 2.67199 2.07007 2.67255 2.07023 2.06940 2.00691 2.16707 2.10898 2.30830 1.98976 1.97695 2.01679 1.78015 1.93614 1.94542 1.90782 1.86961 2.02946 1.88563 1.85911 1.91557 1.89377 1.87398 1.95538 1.97789 1.84401 1.93486 1.87216 1.87208 2.13458 2.25759 1.88961 1.88567 2.23102 2.15983 2.16084 2.26016 1.86149 1.94757 1.94171 1.93334 1.87931 1.87188 1.88714 1.94304 1.93179 1.94718 1.86277 1.89489 1.88101 2.18645 1.99209 2.10344 1.92395 1.90361 1.95681 1.85698 1.90034 1.91954 2.05030 2.13541 2.09295 2.09553 2.09125 2.09618 2.08665 2.09676 2.09968 2.09854 2.08679 2.09785 2.10866 2.08062 2.09390 2.08397 2.09909 2.10013 -2.13606 -0.02281 1.96332 0.98311 3.09636 -1.20069 -3.13781 0.04024 0.02540 -3.07974 0.43089 -2.76330 -2.85970 0.22930 -2.80646 0.43736 0.48329 -2.55607 -1.46771 0.69414 2.70290 2.79405 -1.32728 0.68148 0.73062 2.89247 -1.38196 3.08506 -0.00447 -1.03609 2.15756 1.05015 -2.03938 -1.16795 1.03742 3.08219 2.96892 -1.10890 0.93587 0.92607 3.13143 -1.10698 1.15203 -0.94729 -3.04690 -1.07650 3.10737 1.00775 -3.11516 1.06870 -1.03091 -1.23571 2.97865 0.88417 0.98048 -1.08835 3.10037 3.01920 0.95037 -1.14410 -3.05730 -0.03716 0.02738 3.04752 3.14018 -0.04067 0.11393 -3.06692 0.39973 -2.68614 -2.88085 0.31646 -1.65514 2.59525 0.46496 1.43661 -0.59619 -2.72648 -3.05419 0.10997 -0.01222 -3.13125 3.04823 -0.07861 0.01129 -3.11555 0.00481 -3.13117 3.12377 -0.01221 -0.00302 3.14087 3.12380 -0.01550 0.00345 -3.13803 3.13940 -0.00208 -0.00436 3.13712 3.13493 -0.00678 -0.00003 -0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00004 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00004 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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-0.00006 -0.00021 0.00012 -0.00002 0.00040 0.00037 0.00031 0.00053 0.00049 0.00043 0.00002 0.00005 0.00005 0.00007 0.00000 0.00007 -0.00003 0.00004 0.00000 -0.00006 -0.00003 -0.00009 -0.00002 0.00004 -0.00010 -0.00003 -0.00005 -0.00002 0.00001 0.00004 0.00007 0.00003 0.00000 -0.00003 -0.00007 -0.00003 -0.00004 0.00000 0.00002 0.00005 0.00002 0.00001 -0.00012 0.00013 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00003 -0.00003 0.00009 0.00004 -0.00005 0.00002 0.00001 0.00002 0.00004 0.00000 0.00002 0.00004 0.00003 -0.00005 0.00002 -0.00004 -0.00001 0.00003 -0.00001 0.00001 0.00003 0.00001 0.00000 0.00002 0.00001 0.00001 0.00009 0.00000 -0.00004 -0.00013 0.00001 0.00011 0.00003 -0.00005 -0.00001 0.00003 0.00009 -0.00012 0.00001 0.00001 0.00009 -0.00006 -0.00002 -0.00003 0.00005 -0.00006 0.00005 -0.00002 -0.00001 -0.00001 0.00003 -0.00002 -0.00003 0.00001 -0.00002 0.00003 0.00002 0.00004 -0.00006 -0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00001 -0.00005 0.00006 -0.00001 0.00002 -0.00006 0.00005 -0.00009 -0.00008 0.00018 -0.00003 0.00011 -0.00015 0.00013 -0.00004 0.00000 0.00015 -0.00021 0.00005 -0.00004 0.00001 0.00002 0.00000 -0.00006 0.00006 0.00000 0.00000 0.00000 -0.00004 0.00005 -0.00001 0.00003 0.00001 -0.00004 -0.00076 -0.00074 -0.00091 0.00189 0.00190 0.00174 0.00083 0.00082 -0.00172 -0.00173 -0.00024 0.00014 -0.00032 0.00006 0.00109 0.00109 0.00118 0.00118 -0.00022 -0.00027 -0.00026 -0.00019 -0.00025 -0.00023 -0.00012 -0.00018 -0.00017 0.00009 0.00036 0.00011 0.00038 0.00016 0.00044 0.00093 0.00090 0.00089 0.00096 0.00093 0.00092 0.00104 0.00101 0.00099 -0.00034 -0.00034 -0.00033 -0.00029 -0.00028 -0.00028 -0.00026 -0.00025 -0.00025 0.00002 0.00000 -0.00010 0.00003 0.00000 -0.00009 0.00000 -0.00003 -0.00012 0.00038 0.00060 0.00008 0.00030 -0.00053 -0.00052 -0.00073 -0.00073 -0.00030 -0.00070 -0.00006 -0.00045 0.00246 0.00226 0.00228 0.00280 0.00260 0.00263 0.00006 0.00011 0.00004 0.00010 0.00005 -0.00006 0.00005 -0.00007 -0.00007 0.00000 -0.00012 -0.00005 -0.00011 -0.00004 0.00000 0.00007 0.00000 0.00001 -0.00007 -0.00006 0.00009 0.00008 0.00001 0.00000 2.39783 2.40558 2.77786 2.63286 1.92590 2.60515 2.70736 1.93650 2.93139 2.93806 2.09686 2.93994 2.09466 2.09409 2.92550 2.92623 2.09928 2.76495 2.82965 2.65648 2.09116 2.08893 2.08969 2.09390 2.08930 2.09095 2.86700 2.09229 2.08709 2.08723 2.67906 2.67606 2.66465 2.07339 2.66310 2.06592 2.67200 2.07007 2.67257 2.07023 2.06941 2.00701 2.16707 2.10894 2.30817 1.98978 1.97706 2.01683 1.78010 1.93614 1.94545 1.90791 1.86949 2.02947 1.88564 1.85920 1.91551 1.89375 1.87395 1.95543 1.97783 1.84406 1.93484 1.87215 1.87207 2.13461 2.25757 1.88958 1.88568 2.23100 2.15986 2.16087 2.26020 1.86143 1.94756 1.94169 1.93332 1.87932 1.87191 1.88715 1.94299 1.93184 1.94716 1.86278 1.89483 1.88107 2.18637 1.99202 2.10362 1.92391 1.90372 1.95666 1.85711 1.90030 1.91954 2.05045 2.13521 2.09301 2.09550 2.09127 2.09620 2.08665 2.09670 2.09974 2.09853 2.08679 2.09785 2.10862 2.08067 2.09389 2.08400 2.09910 2.10009 -2.13682 -0.02355 1.96242 0.98499 3.09826 -1.19896 -3.13698 0.04106 0.02368 -3.08147 0.43065 -2.76316 -2.86002 0.22935 -2.80537 0.43845 0.48448 -2.55489 -1.46793 0.69386 2.70264 2.79386 -1.32753 0.68125 0.73049 2.89229 -1.38212 3.08515 -0.00411 -1.03598 2.15794 1.05031 -2.03895 -1.16701 1.03832 3.08308 2.96988 -1.10797 0.93679 0.92710 3.13244 -1.10599 1.15169 -0.94763 -3.04723 -1.07678 3.10708 1.00747 -3.11542 1.06845 -1.03116 -1.23569 2.97864 0.88407 0.98051 -1.08834 3.10027 3.01920 0.95035 -1.14422 -3.05692 -0.03656 0.02746 3.04783 3.13964 -0.04119 0.11319 -3.06765 0.39943 -2.68684 -2.88091 0.31601 -1.65268 2.59750 0.46724 1.43942 -0.59358 -2.72385 -3.05413 0.11008 -0.01218 -3.13115 3.04828 -0.07867 0.01133 -3.11562 0.00474 -3.13117 3.12365 -0.01226 -0.00313 3.14083 3.12380 -0.01543 0.00345 -3.13801 3.13933 -0.00214 -0.00427 3.13720 3.13494 -0.00678 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000010 0.005741 0.001187 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.298068e-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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 11 11 11 12 12 12 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 8 10 5 10 25 13 15 32 6 8 21 7 22 23 11 12 24 9 10 13 26 27 28 29 30 31 14 33 34 35 16 17 18 36 19 37 20 38 20 39 40 1.2689 1.273 1.47 1.3932 1.0191 1.3786 1.4327 1.0247 1.5513 1.5547 1.1096 1.5558 1.1084 1.1081 1.5481 1.5485 1.1109 1.4631 1.4974 1.4058 1.1066 1.1054 1.1058 1.108 1.1056 1.1065 1.5171 1.1072 1.1045 1.1045 1.4177 1.4161 1.4101 1.0972 1.4092 1.0932 1.414 1.0954 1.4143 1.0955 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 10 13 13 15 3 3 3 6 6 8 5 5 5 7 7 22 6 6 6 11 11 12 1 1 5 8 8 10 2 2 3 7 7 7 26 26 27 7 7 7 29 29 30 4 4 9 13 13 13 33 33 34 4 4 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 10 25 25 15 32 32 6 8 21 8 21 21 7 22 23 22 23 23 11 12 24 12 24 24 5 9 9 10 13 13 3 9 9 26 27 28 27 28 28 29 30 31 30 31 31 9 14 14 33 34 35 34 35 35 16 17 17 18 36 36 19 37 37 20 38 38 20 39 39 19 40 40 114.9876 124.1641 120.8357 132.2559 114.005 113.271 115.5538 101.9949 110.9329 111.4646 109.31 107.1208 116.2796 108.0387 106.5192 109.7541 108.5049 107.3711 112.0349 113.3247 105.6539 110.8591 107.267 107.2622 122.3027 129.3502 108.2665 108.0408 127.8278 123.7493 123.8073 129.4978 106.6557 111.5877 111.2516 110.7723 107.6766 107.2511 108.125 111.3281 110.6834 111.565 106.7286 108.5692 107.7742 125.2746 114.1385 120.5184 110.234 109.0688 112.117 106.3971 108.8814 109.9815 117.4736 122.3501 119.9174 120.0652 119.82 120.1021 119.5565 120.1353 120.3028 120.2373 119.5641 120.1979 120.8173 119.2109 119.9716 119.4025 120.269 120.3285 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 25 25 25 5 5 25 25 15 15 32 32 13 13 32 32 3 3 3 8 8 8 21 21 21 3 3 6 6 21 21 5 5 5 22 22 22 23 23 23 6 6 6 12 12 12 24 24 24 6 6 6 11 11 11 24 24 24 1 1 5 5 8 8 13 13 8 8 10 10 4 4 4 9 9 9 4 4 17 17 4 4 16 16 15 15 36 36 15 15 37 37 16 16 38 38 17 17 39 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 5 5 5 5 5 5 10 10 10 10 13 13 13 13 15 15 15 15 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 6 8 21 6 8 21 2 9 2 9 9 14 9 14 16 17 16 17 7 22 23 7 22 23 7 22 23 1 9 1 9 1 9 11 12 24 11 12 24 11 12 24 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 10 13 10 13 2 3 2 3 4 14 4 14 33 34 35 33 34 35 18 36 18 36 19 37 19 37 20 38 20 38 20 39 20 39 19 40 19 40 18 40 18 -122.3873 -1.3068 112.4902 56.3279 177.4083 -68.7947 -179.783 2.3056 1.4551 -176.4563 24.6881 -158.3253 -163.8489 13.1377 -160.7983 25.0589 27.6907 -146.4522 -84.0938 39.7712 154.8648 160.0874 -76.0475 39.046 41.8612 165.7262 -79.1802 176.7609 -0.2563 -59.3635 123.6193 60.169 -116.8481 -66.9183 59.4398 176.5966 170.1065 -63.5354 53.6214 53.0597 179.4179 -63.4254 66.0065 -54.2757 -174.5747 -61.6788 178.039 57.74 -178.4858 61.232 -59.067 -70.8009 170.6639 50.6594 56.1776 -62.3576 177.6379 172.9876 54.4524 -65.5521 -175.1705 -2.1291 1.5689 174.6103 179.9188 -2.3303 6.5275 -175.7216 22.9029 -153.9047 -165.0607 18.1317 -94.8325 148.6966 26.6401 82.3118 -34.159 -156.2156 -174.992 6.301 -0.7003 -179.4073 174.6507 -4.5041 0.6467 -178.5081 0.2757 -179.4029 178.979 -0.6996 -0.1729 179.9583 178.9805 -0.8883 0.1977 -179.7957 179.8743 -0.1192 -0.2497 179.7437 179.6181 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.18339999999984 AuxInfo=1/0/N:11,12,14,20,18,19,16,17,6,7,13,15,5,9,8,10,4,3,1,2/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,19.1,20.1/rA:40O1O1NNCCCC3C3C3CCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s1s5;s8;s2s3s9;s7;s7;s4s9;s13;s4;s15;s15;s16;s17;s18s19;s5;s6;s6;s7;s3;s11;s11;s11;s12;s12;s12;s4;s14;s14;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.731192 0.000000 3.532250 2.301858 0.000000 3.167703 4.353861 4.785583 0.000000 2.432269 3.560180 1.484227 4.605516 0.000000 3.082079 4.537392 2.530591 5.401866 1.532084 0.000000 4.340330 5.589784 3.399262 6.900184 2.588860 1.543955 0.000000 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237 238 239 240 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13242 0.85920 0.97237 0.83486 1.24728 1.15621 1.01273 0.33498 0.29197 0.31779 1.13239 0.85930 0.96439 0.84102 1.28965 1.06889 1.06783 0.44115 0.23155 0.36348 1.15918 0.83110 0.82199 0.73785 0.99091 0.97044 1.14399 0.19670 0.14244 0.41764 1.15913 0.83109 0.82150 0.76536 0.98087 0.98851 1.14361 0.17255 0.17113 0.45383 1.17434 0.81398 0.72872 0.61680 0.89453 0.79849 0.90747 0.09215 -0.00526 0.13356 1.17429 0.81416 0.72395 0.63781 0.89199 0.89007 0.88486 0.11679 0.13938 0.15963 1.17434 0.81417 0.72581 0.54416 0.85256 0.87402 0.88179 0.02530 0.06476 0.07478 1.17449 0.81366 0.78314 0.33346 0.89468 0.87783 0.74680 0.05304 0.11385 0.14346 1.17412 0.81400 0.73391 0.41573 0.89234 0.90656 0.89204 0.02498 0.00785 0.24235 1.17448 0.81390 0.78991 0.19597 0.88392 0.86148 0.77628 0.18783 0.06698 0.16310 1.17423 0.81431 0.72652 0.68439 0.92587 0.91294 0.88295 0.23309 0.21466 0.14668 1.17423 0.81432 0.72629 0.68885 0.90082 0.90215 0.91999 0.18620 0.19385 0.22817 1.17447 0.81388 0.77257 0.31831 0.87847 0.92604 0.72879 0.00580 -0.09229 0.14817 1.17412 0.81429 0.71960 0.74346 0.95327 0.86466 0.94491 0.23288 0.14308 0.26167 1.17440 0.81401 0.76695 0.32538 0.85733 0.80074 0.91059 0.11650 -0.09959 -0.15223 1.17433 0.81407 0.75192 0.53528 0.83450 0.90924 0.89367 0.19910 0.13384 0.17919 1.17434 0.81400 0.75411 0.52277 0.83629 0.91510 0.88269 0.21589 0.09880 0.14367 1.17439 0.81414 0.75776 0.50816 0.82067 0.90433 0.89394 0.20188 0.03371 0.08672 1.17439 0.81412 0.75706 0.50938 0.81550 0.90216 0.90222 0.15520 0.03165 0.14766 1.17438 0.81416 0.75522 0.52203 0.81785 0.92310 0.88223 0.15985 0.15807 0.04099 0.50801 0.25623 0.51275 0.26917 0.50945 0.25665 0.51292 0.28706 0.49781 0.18104 0.51605 0.27327 0.51448 0.25555 0.51502 0.26941 0.51731 0.26481 0.51429 0.26152 0.51627 0.26708 0.49422 0.19837 0.50459 0.24185 0.48559 0.19488 0.51403 0.27192 0.51820 0.23691 0.51677 0.21764 0.51877 0.25238 0.51882 0.25207 0.51905 0.25055 1.9747 1.3904 0.1275 2.4184 -102.7736 -122.2052 -117.4200 -12.0962 -5.6253 9.5073 11.3594 -8.0723 -3.2871 -12.0962 -5.6253 9.5073 39.0217 57.6030 -15.5676 77.9436 14.6070 -29.7896 23.5149 7.1717 -21.0172 -1.2686 -5052.4848 -2736.4127 -554.0247 18.8918 48.6806 -45.3002 50.7155 187.1645 -29.9875 -1224.0478 -932.9658 -540.8048 -11.4723 76.0328 26.2869 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 0 252.18339999999984 AuxInfo=1/0/N:11,12,14,20,18,19,16,17,6,7,13,15,5,9,8,10,4,3,1,2/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,19.1,20.1/rA:40O1O1NNCCCC3C3C3CCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s1s5;s8;s2s3s9;s7;s7;s4s9;s13;s4;s15;s15;s16;s17;s18s19;s5;s6;s6;s7;s3;s11;s11;s11;s12;s12;s12;s4;s14;s14;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.854227 0.000000 3.569354 2.352722 0.000000 3.152970 4.445160 4.784117 0.000000 2.477024 3.622823 1.470003 4.612495 0.000000 3.082039 4.708010 2.556317 5.482753 1.551291 0.000000 4.424892 5.684847 3.403682 6.994795 2.638935 1.555755 0.000000 1.268915 3.640316 2.351145 3.132253 1.554686 2.566830 3.965490 0.000000 2.470857 2.507471 2.319298 2.472846 2.446149 3.591242 4.973070 1.463102 0.000000 3.637932 1.272992 1.393246 3.837734 2.415026 3.589878 4.692406 2.395776 1.497369 0.000000 4.619327 6.592555 4.240385 7.532832 3.224987 2.573747 1.548102 4.435515 5.639289 5.522712 0.000000 5.448622 5.359166 3.282654 7.651129 3.178118 2.593426 1.548480 4.691072 5.359758 4.637827 2.549817 0.000000 3.132721 3.096083 3.664654 1.378562 3.819293 4.899455 6.337019 2.576763 1.405779 2.560703 6.959979 6.759480 0.000000 4.570501 2.959200 4.366328 2.431606 4.901794 6.109331 7.449974 3.899094 2.538503 3.035455 8.098502 7.628469 1.517134 0.000000 2.925178 5.408747 5.300085 1.432666 4.811289 5.319147 6.852993 3.316410 3.190050 4.620951 7.378354 7.741210 2.570825 3.813841 0.000000 3.759440 6.744163 6.596494 2.436499 5.969327 6.430735 7.916411 4.454583 4.483116 5.954432 8.272245 8.928116 3.758961 4.828672 1.417719 0.000000 2.909794 5.389720 4.995306 2.495816 4.445547 4.568051 6.092394 3.194785 3.296607 4.536210 6.799717 7.030296 3.158965 4.511364 1.416111 2.453147 0.000000 4.416654 7.835339 7.459855 3.735247 6.676793 6.844855 8.267690 5.270371 5.532700 6.975675 8.602405 9.423442 4.994773 6.149887 2.449730 1.410053 2.830470 0.000000 3.719498 6.707492 6.094051 3.768835 5.361857 5.140847 6.549162 4.260319 4.624324 5.814699 7.203073 7.656606 4.558050 5.901438 2.441344 2.818388 1.409243 2.441896 0.000000 4.404429 7.826665 7.248521 4.261030 6.418419 6.278920 7.648291 5.194959 5.597445 6.923118 8.108851 8.849160 5.324991 6.609591 2.832364 2.448583 2.455228 1.413956 1.414254 0.000000 2.773810 4.258395 2.134863 5.188246 1.109602 2.185435 2.768252 2.159618 3.140214 3.113997 2.805781 3.298131 4.425110 5.428240 5.435479 6.455258 5.241739 7.179166 6.113895 7.032424 0.000000 3.568517 4.468774 2.667388 5.436442 2.167965 1.108439 2.194241 2.921874 3.607173 3.497870 3.521818 2.873577 4.840202 5.998757 5.245357 6.453475 4.308866 6.835714 4.870277 6.148160 3.075840 0.000000 2.627660 5.451034 3.419209 5.329956 2.147570 1.108140 2.177772 2.600973 3.865128 4.252723 2.746360 3.530971 5.018736 6.381862 4.916208 5.863450 4.134537 6.114776 4.489492 5.504488 2.606763 1.786073 0.000000 5.026360 6.464511 4.290086 7.571376 3.537384 2.141766 1.110904 4.692777 5.710243 5.500512 2.156777 2.157041 7.023655 8.200559 7.257954 8.281388 6.326060 8.465749 6.573498 7.681046 3.797275 2.425350 2.472767 0.000000 4.527792 2.630390 1.019131 5.756301 2.209554 2.951818 3.371777 3.343812 3.290537 2.106036 4.284582 2.788629 4.583841 5.114381 6.288249 7.601509 5.911758 8.441855 6.964109 8.167530 2.664658 2.992726 3.971618 4.247432 0.000000 4.436823 6.206694 3.914291 7.272427 2.973648 2.894440 2.209468 4.183383 5.317765 5.160511 1.106588 2.832481 6.617362 7.650657 7.293866 8.183697 6.912528 8.665644 7.480999 8.344447 2.223980 3.926322 3.167788 3.096399 3.977561 0.000000 4.308571 7.111792 4.792142 7.384015 3.539148 2.796317 2.204336 4.431349 5.785913 5.946765 1.105406 3.519320 7.007956 8.268637 7.054901 7.802971 6.476884 7.998629 6.716047 7.489872 3.151304 3.771030 2.508407 2.515242 5.029171 1.785864 0.000000 5.721559 7.447536 5.113842 8.632232 4.248734 3.533804 2.198565 5.525467 6.686913 6.452468 1.105805 2.788190 8.028195 9.125329 8.473366 9.358373 7.854149 9.644217 8.198474 9.102119 3.801316 4.360088 3.747679 2.493948 4.989201 1.781326 1.790324 0.000000 5.372010 4.896607 2.873265 7.469510 2.974131 2.954375 2.207619 4.521636 5.080126 4.235573 2.785576 1.108025 6.470768 7.206165 7.740814 8.931725 7.215223 9.568440 7.995895 9.148789 2.867513 3.390795 3.924610 3.093195 2.272385 2.615288 3.819093 3.095367 0.000000 6.429001 6.378800 4.359607 8.741715 4.230331 3.543293 2.197622 5.747137 6.460264 5.716460 2.824073 1.105609 7.861746 8.718503 8.791899 9.948382 8.043176 10.383763 8.583327 9.758007 4.217957 3.825378 4.355772 2.462954 3.785367 3.222064 3.827562 2.609889 1.776322 0.000000 5.691660 4.951742 3.181898 7.532138 3.410662 2.801221 2.209431 4.808015 5.245403 4.390866 3.522561 1.106474 6.597832 7.391059 7.646508 8.914548 6.848772 9.420216 7.502913 8.786790 3.833659 2.641289 3.824302 2.549737 2.591512 3.839222 4.382936 3.821886 1.798011 1.787048 0.000000 4.050833 5.016237 5.639484 1.024744 5.550333 6.489619 7.988829 4.080125 3.324941 4.585522 8.481502 8.609499 2.024828 2.470886 2.064626 2.565016 3.306055 3.940684 4.451841 4.714665 6.056548 6.450482 6.334755 8.588007 6.588454 8.163791 8.324439 9.581478 8.371840 9.703396 8.486946 0.000000 4.818052 3.372711 4.654575 2.992053 5.152987 6.516574 7.767755 4.209445 3.006964 3.433118 8.240524 7.916685 2.165508 1.107176 4.412439 5.266874 5.266268 6.646198 6.642416 7.244481 5.465361 6.570978 6.788910 8.613951 5.372764 7.658609 8.424589 9.249536 7.362873 8.980787 7.800014 2.886129 0.000000 5.037459 2.119492 3.993099 3.298232 4.833809 6.010296 7.254516 4.133488 2.679883 2.605920 8.034008 7.224955 2.148583 1.104467 4.568245 5.720919 5.001417 6.975426 6.397805 7.271599 5.428946 5.795356 6.460123 8.005271 4.576808 7.604398 8.338636 9.005236 6.786653 8.293338 6.879896 3.488265 1.770899 0.000000 5.274573 3.857197 5.372414 2.561661 5.863741 6.969978 8.371912 4.748571 3.433262 4.025953 9.062157 8.599218 2.187102 1.104505 3.878138 4.722973 4.678750 6.031862 5.993632 6.580598 6.441980 6.774322 7.165593 9.056354 6.119327 8.663167 9.172410 10.106023 8.235708 9.696245 8.303716 2.240983 1.799234 1.809280 0.000000 4.295554 7.065398 7.084328 2.646377 6.518293 7.165127 8.631580 4.970785 4.882064 6.349925 8.886296 9.594271 3.976287 4.808319 2.181929 1.097196 3.446185 2.178065 3.915505 3.442917 6.890944 7.268362 6.640262 9.088374 8.097958 8.680158 8.433761 9.978734 9.490140 10.626519 9.625466 2.393087 5.062307 5.815518 4.617585 0.000000 2.931815 4.568813 4.181088 2.745657 3.819520 3.904270 5.432100 2.792993 2.753532 3.751655 6.326191 6.218533 2.916022 4.229302 2.180584 3.444772 1.093219 3.923571 2.176186 3.445237 4.757230 3.473461 3.697607 5.678354 5.031474 6.461656 6.160560 7.357140 6.424116 7.246720 5.929839 3.664530 5.068751 4.489783 4.531951 4.350408 0.000000 5.295593 8.840932 8.472602 4.605213 7.644809 7.822241 9.204325 6.232032 6.520049 7.986463 9.434348 10.407161 5.916050 6.987795 3.439645 2.170816 3.925882 1.095433 3.437894 2.181146 8.068360 7.868781 7.037685 9.391983 9.464339 9.481902 8.761761 10.459090 10.540035 11.348278 10.450374 4.644400 7.400266 7.877563 6.800436 2.500856 5.018989 0.000000 4.243437 7.001342 6.237563 4.655932 5.508454 4.990353 6.283753 4.665189 5.112438 6.116348 7.053499 7.395329 5.254295 6.597859 3.430727 3.913888 2.166333 3.436400 1.095517 2.179055 6.323706 4.584497 4.349366 6.134792 7.009361 7.482115 6.578981 7.975106 7.876329 8.252759 7.178917 5.405709 7.397462 6.952643 6.741091 5.011007 2.495563 4.346598 0.000000 5.277843 8.826517 8.139304 5.355834 7.240317 6.926051 8.196230 6.118324 6.617275 7.904141 8.621972 9.467487 6.407602 7.697869 3.927429 3.441503 3.446410 2.181613 2.182518 1.095078 7.835294 6.784278 6.075592 8.103260 9.025448 8.955109 7.921967 9.556085 9.854635 10.312793 9.417024 5.786755 8.339424 8.339751 7.651756 4.348369 4.348543 2.516932 2.514522 0.000000 0.4700498 0.2228684 0.1655157 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= 235 235 235 235 235 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 12880 NPrTT= 65460 LenC2= 11396 LenP2D= 36297. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 9.31D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 235 235 235 235 235 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -880.040610028869 -879.873626988339 0.166983040530 -880.287604256295 -0.413977267956 -880.428726538560 -0.141122282265 -880.496086390209 -0.067359851649 -880.503913703375 -0.007827313166 -880.505264110726 -0.001350407351 -880.505545505738 -0.000281395013 -880.505573480579 -0.000027974840 -880.505469457762 0.000104022816 -880.505469795434 -0.000000337671 -880.505469731953 0.000000063481 -880.505472330857 -0.000002598904 -880.505472406562 -0.000000075705 -880.505472413541 -0.000000006980 -880.505472413656 -0.000000000115 -880.505472413734 -0.000000000077 -880.505472413764 -0.000000000030 -880.505472414 18 8.769440804579e+02 -5.171073800917e+03 1.853999504803e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194310 IEndB= 194310 NGot= 402653184 MDV= 402533355 LenX= 402533355 LenY= 402475314 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 7.76907189e-01 5.47013190e-01 5.01677322e-02 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 8 8 7 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 0.044559530 0.061198492 -0.039009672 -0.004898879 -0.068441026 0.028628966 0.020987872 0.017880493 -0.007923580 -0.004926884 0.013441219 -0.001618675 -0.006327792 -0.012931434 -0.005540261 0.004971551 0.011806043 0.005144457 0.000971960 0.006786697 0.007317801 -0.047278868 -0.052956021 0.030833025 -0.013553850 0.010716707 0.002880636 -0.014091359 0.050200674 -0.022129894 0.000310693 0.003744300 -0.000879495 -0.003006344 0.000838562 0.002106752 0.025957996 -0.008975064 0.000061783 -0.011967140 -0.020504209 0.007319373 0.000810035 -0.015990473 -0.003965374 0.000948262 -0.002730864 0.001092878 -0.001827146 -0.003082482 0.001938910 0.006876306 0.004993158 -0.006628050 -0.004196832 0.003226832 0.008115044 0.002776890 0.010154880 0.001717643 0.007619510 -0.000125515 0.006145815 0.000227045 -0.003238160 -0.000293598 -0.001976680 -0.001238516 -0.002067218 0.000033169 -0.004465123 -0.004666097 -0.006971766 -0.007322346 0.004377294 -0.001033459 -0.003759592 -0.004328381 0.004948235 0.004046577 -0.000670982 -0.006509520 0.002955905 0.000323763 -0.000437954 -0.004411150 -0.006500193 -0.005423766 0.003070286 0.000081124 0.001250655 -0.003728401 0.007105645 -0.003368567 -0.002906016 0.000492273 -0.000441419 0.000223621 -0.003239801 0.003560408 0.006376161 -0.005720744 0.009098613 0.003302633 -0.000406692 0.000678862 -0.003574776 -0.004357895 -0.000985564 -0.002946463 0.002177792 0.002363427 0.002132465 -0.002472058 -0.001141794 0.001633268 0.003548566 0.001414561 0.004598658 0.001009121 0.068441026 0.014931781 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -880.522462045382 -880.522476569380 -0.000014523998 -880.522475824747 0.000000744632 -880.522476673824 -0.000000849077 -880.522476686517 -0.000000012693 -880.522476690065 -0.000000003548 -880.522476690275 -0.000000000210 -880.522476690313 -0.000000000038 -880.522476690320 -0.000000000008 -880.522476690 9 8.760879820440e+02 -5.111477212806e+03 1.824598369202e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194310 IEndB= 194310 NGot= 402653184 MDV= 402533355 LenX= 402533355 LenY= 402475314 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. Fock matrices will be formed incrementally for 20 cycles. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.737409 -18.722176 -14.061759 -14.014140 -9.993395 -9.985049 -9.973211 -9.960783 -9.941078 -9.914863 -9.913296 -9.911830 -9.911258 -9.908592 -9.908296 -9.907885 -9.900004 -9.896144 -9.888296 -9.882433 -0.937778 -0.927682 -0.898515 -0.849845 -0.782331 -0.735383 -0.731086 -0.687495 -0.683451 -0.668686 -0.656013 -0.616655 -0.602138 -0.585449 -0.565154 -0.555362 -0.510825 -0.507310 -0.495904 -0.491154 -0.453626 -0.448049 -0.431057 -0.420204 -0.405153 -0.401253 -0.398996 -0.392895 -0.384301 -0.381691 -0.380388 -0.371684 -0.362281 -0.354100 -0.348328 -0.346440 -0.338494 -0.331470 -0.330843 -0.325605 -0.320415 -0.313326 -0.311992 -0.297579 -0.288560 -0.284206 -0.279514 -0.233979 -0.229655 -0.206495 -0.203122 -0.192784 -0.183214 -0.089829 -0.042703 -0.033508 -0.022509 0.040017 0.062706 0.064594 0.081818 0.088691 0.095692 0.098311 0.103391 0.114101 0.117618 0.124058 0.127304 0.131149 0.133489 0.140574 0.142970 0.146022 0.147345 0.153074 0.164017 0.168220 0.172750 0.178866 0.183945 0.189866 0.190578 0.195795 0.201984 0.210792 0.212468 0.225472 0.228134 0.235115 0.242570 0.245045 0.256734 0.261204 0.270991 0.272949 0.280090 0.285394 0.288836 0.293826 0.298437 0.307397 0.309099 0.323568 0.328354 0.334719 0.337741 0.341382 0.343972 0.350485 0.354422 0.361550 0.366641 0.371934 0.377877 0.382888 0.386386 0.394481 0.398163 0.410996 0.415896 0.429490 0.430749 0.434954 0.439444 0.446385 0.449580 0.465775 0.473353 0.478435 0.481659 0.489656 0.492878 0.499537 0.518414 0.535978 0.540491 0.557597 0.571494 0.573955 0.589792 0.604705 0.618339 0.624057 0.626354 0.653563 0.671050 0.672091 0.692636 0.705187 0.742434 0.742831 0.785332 0.797279 0.819560 0.839777 0.849197 0.854900 0.868150 0.879037 0.898384 0.903158 0.908938 0.920862 0.933607 0.943545 0.953291 0.975635 0.981190 0.992140 1.008673 1.032499 1.040886 1.051596 1.066148 1.073773 1.091428 1.105003 1.115449 1.125723 1.131081 1.142225 1.164866 1.173660 1.180761 1.190089 1.206678 1.220867 1.257881 1.264864 1.284572 1.295011 1.324780 1.353447 1.405159 1.471553 1.493141 1.529194 1.706741 1.787994 22.295223 22.364455 22.495630 22.534768 22.549469 22.558353 22.582220 22.619643 22.627166 22.629696 22.648151 22.663661 22.675922 22.683395 22.731026 22.767858 31.502494 31.512833 41.571449 41.605467 29.116789 29.117793 22.044673 22.044942 15.956821 15.957209 15.954499 15.956838 15.957315 15.954650 15.956161 15.954471 15.955833 15.956214 15.952401 15.960156 15.954474 15.957226 15.957162 15.957150 2.391379 2.605033 1.924647 2.071699 1.533228 1.490790 1.527162 1.670871 1.609551 1.607545 1.564623 1.344559 1.460267 1.569861 1.535394 1.488415 1.548609 1.516070 1.444595 1.348878 1.415543 1.272161 1.196730 1.359004 1.120881 1.261063 1.524263 1.171066 1.234740 1.196405 1.198839 1.112214 1.320854 1.782457 1.569002 1.287919 1.173683 1.706078 1.716440 1.410219 1.354225 1.339370 1.330704 1.337881 1.277978 1.310548 1.317939 1.275322 1.317513 1.989276 2.322360 1.656660 2.308699 1.772548 1.385570 1.824948 1.900301 1.309006 1.330063 1.827937 1.255940 1.042331 1.132595 1.572541 1.545793 1.315056 1.227392 1.190410 1.311981 1.245878 1.163808 1.229986 1.241224 1.117573 1.171139 0.999904 1.394494 1.323368 1.441507 1.294269 1.403238 1.479172 1.448119 1.619584 1.545714 1.150490 1.394191 1.453178 1.514580 1.668017 1.406150 1.428166 1.368839 1.583010 1.502318 1.500667 1.595055 1.603159 1.904065 1.550449 1.604886 1.462532 1.613933 1.560313 1.292676 1.709170 1.777493 1.576531 1.689763 1.835455 1.800523 1.864934 1.706867 1.961825 1.469889 1.771899 2.113099 1.990543 2.051180 1.652339 2.093699 1.834420 2.105044 2.048308 2.195840 2.360086 1.806916 2.392587 2.206789 2.178889 2.101547 2.117450 2.131991 2.371550 2.475828 2.029850 1.969606 2.176148 2.094829 2.210335 2.370436 2.274935 2.311022 2.101958 3.232193 1.945126 1.989381 2.051879 2.221943 2.698853 2.501974 2.398472 2.682829 2.740165 2.800074 2.811439 2.658252 2.643486 2.708280 2.759454 2.715062 2.955541 2.818004 2.933563 2.871743 2.988048 2.992734 2.906178 2.829211 2.812347 2.834909 2.809658 2.889621 2.827242 2.836843 2.906451 2.736738 2.830963 2.725387 2.645412 2.817298 2.852173 2.703826 2.627773 2.730608 2.646521 2.793749 2.823139 2.659196 2.799356 2.643480 2.723702 2.718146 3.166174 2.870357 3.485559 3.291656 3.634115 5.177463 5.277133 57.408961 57.413299 57.417713 57.407735 57.406529 57.401078 57.412143 57.396737 57.396545 57.393072 57.395577 57.391777 57.386087 57.382031 57.390460 57.382057 80.071135 80.071924 105.843596 105.841139 8.760879820440D+02 PT7853.200S Mon Mar 5 20:12:19 2018 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 O O N 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 -0.159805 -0.259658 -0.412242 -0.487579 -0.154777 -0.432922 -0.031693 0.065582 -0.103876 0.086166 -0.715633 -0.734866 0.325777 -0.851931 0.485914 -0.425132 -0.357648 -0.195687 -0.209336 -0.247891 0.235760 0.218078 0.233901 0.200027 0.321148 0.210682 0.229967 0.215566 0.217871 0.224193 0.216646 0.307406 0.253562 0.319534 0.214058 0.244887 0.265589 0.228847 0.229108 0.230407 0.00000 -9.98505 -9.97321 -9.96078 -9.94108 -9.91486 -9.91330 -9.91183 -9.91126 -9.90859 -9.90830 -9.90789 -9.90000 -9.89614 -9.88830 -9.88243 -0.93778 -0.92768 -0.89852 -0.84985 -0.78233 -0.73538 -0.73109 -0.68749 -0.68345 -0.66869 -0.65601 -0.61665 -0.60214 -0.58545 -0.56515 -0.55536 -0.51082 -0.50731 -0.49590 -0.49115 -0.45363 -0.44805 -0.43106 -0.42020 -0.40515 -0.40125 -0.39900 -0.39290 -0.38430 -0.38169 -0.38039 -0.37168 -0.36228 -0.35410 -0.34833 -0.34644 -0.33849 -0.33147 -0.33084 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6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13253 0.85912 0.97616 0.86189 1.23929 1.12588 1.00258 0.36456 0.31230 0.33412 1.13250 0.85922 0.96847 0.86425 1.28204 1.03337 1.06780 0.45579 0.25041 0.38307 1.15915 0.83115 0.82055 0.72863 0.99332 0.97867 1.14230 0.20927 0.13127 0.41473 1.15914 0.83109 0.82375 0.76269 0.99303 1.00181 1.12033 0.17137 0.16781 0.42267 1.17433 0.81400 0.73024 0.60349 0.89766 0.80195 0.90383 0.07669 0.00152 0.14652 1.17431 0.81418 0.72470 0.64090 0.88509 0.87795 0.89274 0.10516 0.12670 0.17229 1.17436 0.81417 0.72506 0.55747 0.84628 0.87613 0.87650 0.03104 0.07003 0.06164 1.17456 0.81371 0.77958 0.38187 0.88201 0.86185 0.73943 0.06564 0.09199 0.15884 1.17418 0.81401 0.73346 0.45199 0.88169 0.89666 0.88127 0.00825 -0.01490 0.23714 1.17454 0.81394 0.78679 0.23090 0.87192 0.84894 0.76776 0.19449 0.05711 0.16765 1.17426 0.81434 0.72504 0.69395 0.91657 0.90911 0.87661 0.22558 0.22463 0.14911 1.17426 0.81434 0.72456 0.69980 0.89865 0.89190 0.91111 0.19588 0.18570 0.22375 1.17449 0.81392 0.77085 0.34459 0.87165 0.91457 0.72957 0.01823 -0.07537 0.15120 1.17415 0.81428 0.72129 0.74744 0.95257 0.85335 0.94388 0.22609 0.14051 0.25008 1.17440 0.81408 0.76810 0.30755 0.87824 0.80566 0.88200 -0.00303 -0.04664 -0.08494 1.17435 0.81410 0.74892 0.55346 0.86354 0.89529 0.86761 0.15783 0.16898 0.19953 1.17436 0.81404 0.75518 0.52435 0.87902 0.88921 0.85173 0.18595 0.09444 0.14653 1.17442 0.81416 0.75692 0.51866 0.86651 0.87768 0.85904 0.17618 0.04301 0.11091 1.17442 0.81414 0.75688 0.52473 0.85251 0.88041 0.87111 0.09281 0.08021 0.17221 1.17441 0.81419 0.75471 0.53184 0.85279 0.89932 0.85358 0.10802 0.16766 0.09306 0.51100 0.24071 0.51216 0.27624 0.50945 0.25589 0.51674 0.27925 0.49137 0.17781 0.51181 0.28035 0.51086 0.26379 0.51077 0.27608 0.51297 0.28298 0.51065 0.26980 0.51108 0.27085 0.49726 0.19610 0.50303 0.24793 0.49147 0.18217 0.51026 0.28260 0.51490 0.25503 0.51507 0.22522 0.51586 0.25675 0.51592 0.25788 0.51557 0.25521 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 O O N 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 -0.208437 -0.296915 -0.409048 -0.453674 -0.150228 -0.414028 -0.032679 0.050527 -0.063750 0.085965 -0.709195 -0.719961 0.286302 -0.823656 0.504586 -0.443610 -0.314800 -0.197504 -0.219422 -0.249585 0.248288 0.211594 0.234655 0.204005 0.330820 0.207839 0.225348 0.213153 0.204043 0.219543 0.218063 0.306639 0.249047 0.326361 0.207138 0.230066 0.259702 0.227385 0.226206 0.229220 0.00000 6.74730368e-01 4.72275512e-01 -7.28162329e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7150 1.2004 -0.1851 2.1015 -98.5271 -124.0952 -119.5544 -11.7515 -5.1907 12.6569 15.5318 -10.0363 -5.4955 -11.7515 -5.1907 12.6569 44.8345 57.5886 -18.4362 73.5273 19.7886 -34.4526 19.5920 4.4498 -22.7413 1.9950 -5589.6890 -2699.6259 -563.1473 69.5228 28.5779 -67.4812 55.0039 201.8944 -39.8711 -1311.8098 -1059.3484 -529.1067 9.1000 94.0687 9.5075 0 -880.5224767 4.065E-9 1.744E-5 11.5475308,-7.4617489,-4.0857819,-8.7369761,-3.8591341,9.4100833 C01 [X(C16H20N2O2)] 0.6747304 0.4722755 -0.0728162 @ -0.000010057 -0.000036845 0.000004856 0.000015981 0.000016315 -0.000009565 0.000058228 0.000039099 0.000036076 0.000021616 0.000060769 0.000033479 -0.000060656 -0.000002552 0.000006393 0.000029432 -0.000027511 -0.000012480 0.000004299 0.000021745 -0.000010351 0.000038885 0.000047011 0.000005141 0.000027542 0.000000888 -0.000016231 -0.000015239 -0.000035058 0.000004708 -0.000005197 -0.000006448 -0.000000630 -0.000010350 0.000009797 0.000010627 -0.000045367 -0.000006186 -0.000029483 -0.000001161 -0.000020150 0.000018532 -0.000010351 -0.000027053 -0.000023358 -0.000001641 0.000022711 0.000009660 0.000004751 -0.000011978 -0.000004528 0.000005005 -0.000003756 -0.000003246 0.000000251 0.000017746 -0.000002348 -0.000009068 -0.000001462 0.000002232 -0.000000142 -0.000008629 -0.000004863 -0.000009525 -0.000005969 0.000004362 -0.000009860 0.000006034 0.000011232 -0.000004638 -0.000008382 -0.000006851 -0.000019462 -0.000015994 -0.000023492 0.000002383 -0.000007942 -0.000003904 -0.000000777 -0.000004907 0.000003826 -0.000009633 -0.000005222 0.000003975 0.000006997 -0.000015654 -0.000007805 -0.000000184 -0.000010145 -0.000002482 0.000004569 -0.000009821 0.000004347 0.000005597 -0.000011399 0.000001658 0.000000840 0.000005956 0.000003709 0.000004637 0.000003237 -0.000013401 0.000012368 0.000014368 0.000004442 -0.000000238 0.000005726 -0.000001316 -0.000007504 -0.000005689 0.000001006 -0.000004282 0.000006964 0.000000831 -0.000003473 0.000003735 0.000001235 -0.000004578 0.000006653 0.000004008 252.18339999999984 AuxInfo=1/0/N:11,12,14,20,18,19,16,17,6,7,13,15,5,9,8,10,4,3,1,2/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,19.1,20.1/rA:40O1O1NNCCCC3C3C3CCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s1s5;s8;s2s3s9;s7;s7;s4s9;s13;s4;s15;s15;s16;s17;s18s19;s5;s6;s6;s7;s3;s11;s11;s11;s12;s12;s12;s4;s14;s14;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000264926 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C16H20N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.18339999999984 0 1 AuxInfo=1/0/N:11,12,14,20,18,19,16,17,6,7,13,15,5,9,8,10,4,3,1,2/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,19.1,20.1/rA:40O1O1NNCCCC3C3C3CCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s1s5;s8;s2s3s9;s7;s7;s4s9;s13;s4;s15;s15;s16;s17;s18s19;s5;s6;s6;s7;s3;s11;s11;s11;s12;s12;s12;s4;s14;s14;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16378.inp" -scrdir="/scratch/" chk=000264926-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000264926 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 16 16 14 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 15.9949146 15.9949146 14.0030740 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 0 0 2 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 (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| 0.000174 0.000050 0.100990 0.025990 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.737921e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1530.2683848867 240 560 240 73 73 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 40 40 40 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 0 252.18339999999984 AuxInfo=1/0/N:11,12,14,20,18,19,16,17,6,7,13,15,5,9,8,10,4,3,1,2/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,19.1,20.1/rA:40O1O1NNCCCC3C3C3CCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s1s5;s8;s2s3s9;s7;s7;s4s9;s13;s4;s15;s15;s16;s17;s18s19;s5;s6;s6;s7;s3;s11;s11;s11;s12;s12;s12;s4;s14;s14;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.854228 0.000000 3.569354 2.352722 0.000000 3.152970 4.445159 4.784117 0.000000 2.477024 3.622823 1.470004 4.612494 0.000000 3.082039 4.708010 2.556317 5.482753 1.551292 0.000000 4.424892 5.684847 3.403682 6.994795 2.638936 1.555755 0.000000 1.268915 3.640316 2.351146 3.132252 1.554686 2.566831 3.965490 0.000000 2.470857 2.507472 2.319298 2.472846 2.446148 3.591242 4.973070 1.463101 0.000000 3.637932 1.272992 1.393247 3.837733 2.415026 3.589879 4.692406 2.395775 1.497368 0.000000 4.619327 6.592555 4.240384 7.532831 3.224987 2.573746 1.548103 4.435515 5.639288 5.522711 0.000000 5.448622 5.359166 3.282654 7.651129 3.178118 2.593426 1.548480 4.691072 5.359758 4.637827 2.549817 0.000000 3.132721 3.096083 3.664654 1.378562 3.819293 4.899456 6.337019 2.576762 1.405779 2.560703 6.959979 6.759480 0.000000 4.570501 2.959199 4.366328 2.431605 4.901793 6.109331 7.449974 3.899093 2.538504 3.035454 8.098501 7.628468 1.517134 0.000000 2.925178 5.408747 5.300086 1.432666 4.811289 5.319147 6.852993 3.316409 3.190050 4.620950 7.378354 7.741210 2.570825 3.813841 0.000000 3.759439 6.744163 6.596494 2.436499 5.969326 6.430735 7.916411 4.454583 4.483116 5.954432 8.272244 8.928116 3.758961 4.828672 1.417719 0.000000 2.909794 5.389720 4.995307 2.495817 4.445547 4.568052 6.092394 3.194785 3.296608 4.536211 6.799716 7.030297 3.158966 4.511364 1.416111 2.453147 0.000000 4.416654 7.835339 7.459856 3.735247 6.676793 6.844855 8.267690 5.270371 5.532701 6.975675 8.602405 9.423443 4.994773 6.149887 2.449730 1.410053 2.830470 0.000000 3.719498 6.707492 6.094051 3.768835 5.361856 5.140847 6.549162 4.260319 4.624324 5.814698 7.203072 7.656606 4.558050 5.901437 2.441344 2.818388 1.409242 2.441896 0.000000 4.404428 7.826665 7.248521 4.261030 6.418419 6.278920 7.648291 5.194958 5.597445 6.923118 8.108850 8.849160 5.324991 6.609590 2.832364 2.448583 2.455228 1.413956 1.414254 0.000000 2.773810 4.258396 2.134863 5.188246 1.109601 2.185435 2.768252 2.159618 3.140214 3.113997 2.805780 3.298131 4.425110 5.428240 5.435480 6.455258 5.241740 7.179167 6.113895 7.032424 0.000000 3.568517 4.468774 2.667388 5.436443 2.167965 1.108439 2.194240 2.921875 3.607173 3.497870 3.521817 2.873577 4.840203 5.998757 5.245357 6.453476 4.308867 6.835715 4.870277 6.148160 3.075840 0.000000 2.627660 5.451034 3.419209 5.329955 2.147570 1.108139 2.177773 2.600973 3.865127 4.252723 2.746360 3.530971 5.018736 6.381861 4.916207 5.863450 4.134537 6.114776 4.489492 5.504488 2.606762 1.786073 0.000000 5.026360 6.464511 4.290086 7.571376 3.537385 2.141765 1.110904 4.692777 5.710243 5.500513 2.156776 2.157041 7.023655 8.200559 7.257954 8.281388 6.326060 8.465749 6.573498 7.681046 3.797275 2.425350 2.472767 0.000000 4.527792 2.630391 1.019131 5.756300 2.209554 2.951818 3.371777 3.343811 3.290536 2.106036 4.284581 2.788629 4.583841 5.114380 6.288249 7.601508 5.911758 8.441855 6.964108 8.167530 2.664657 2.992726 3.971617 4.247432 0.000000 4.436824 6.206695 3.914291 7.272427 2.973649 2.894440 2.209468 4.183383 5.317765 5.160511 1.106587 2.832481 6.617362 7.650657 7.293866 8.183697 6.912529 8.665645 7.480999 8.344446 2.223980 3.926322 3.167787 3.096399 3.977560 0.000000 4.308571 7.111792 4.792141 7.384015 3.539148 2.796317 2.204336 4.431349 5.785912 5.946765 1.105405 3.519320 7.007956 8.268637 7.054901 7.802971 6.476884 7.998630 6.716047 7.489872 3.151304 3.771029 2.508407 2.515241 5.029170 1.785864 0.000000 5.721558 7.447536 5.113842 8.632232 4.248734 3.533804 2.198565 5.525467 6.686912 6.452468 1.105805 2.788190 8.028195 9.125329 8.473366 9.358372 7.854149 9.644217 8.198473 9.102119 3.801316 4.360088 3.747679 2.493948 4.989201 1.781326 1.790324 0.000000 5.372010 4.896608 2.873265 7.469510 2.974132 2.954375 2.207618 4.521636 5.080125 4.235573 2.785575 1.108025 6.470768 7.206165 7.740814 8.931725 7.215224 9.568440 7.995894 9.148789 2.867513 3.390794 3.924609 3.093195 2.272385 2.615287 3.819092 3.095367 0.000000 6.429001 6.378800 4.359607 8.741714 4.230332 3.543293 2.197622 5.747137 6.460263 5.716460 2.824074 1.105609 7.861746 8.718502 8.791899 9.948382 8.043177 10.383763 8.583327 9.758007 4.217957 3.825378 4.355772 2.462954 3.785367 3.222064 3.827562 2.609890 1.776322 0.000000 5.691661 4.951743 3.181898 7.532139 3.410663 2.801221 2.209430 4.808015 5.245403 4.390867 3.522561 1.106474 6.597832 7.391059 7.646508 8.914549 6.848772 9.420217 7.502913 8.786790 3.833659 2.641289 3.824302 2.549737 2.591513 3.839222 4.382935 3.821885 1.798011 1.787047 0.000000 4.050833 5.016237 5.639485 1.024745 5.550332 6.489620 7.988829 4.080125 3.324941 4.585522 8.481502 8.609499 2.024829 2.470886 2.064626 2.565016 3.306056 3.940685 4.451842 4.714665 6.056548 6.450482 6.334755 8.588008 6.588453 8.163792 8.324439 9.581478 8.371840 9.703396 8.486946 0.000000 4.818053 3.372711 4.654576 2.992053 5.152987 6.516575 7.767755 4.209445 3.006965 3.433118 8.240523 7.916685 2.165508 1.107176 4.412439 5.266874 5.266269 6.646198 6.642416 7.244481 5.465362 6.570979 6.788910 8.613951 5.372764 7.658610 8.424589 9.249536 7.362873 8.980787 7.800014 2.886129 0.000000 5.037459 2.119492 3.993099 3.298231 4.833809 6.010297 7.254516 4.133487 2.679883 2.605920 8.034008 7.224955 2.148583 1.104467 4.568245 5.720919 5.001417 6.975426 6.397805 7.271599 5.428947 5.795356 6.460122 8.005272 4.576808 7.604398 8.338635 9.005236 6.786653 8.293338 6.879896 3.488264 1.770899 0.000000 5.274573 3.857196 5.372414 2.561660 5.863740 6.969978 8.371911 4.748570 3.433262 4.025952 9.062156 8.599218 2.187101 1.104504 3.878137 4.722973 4.678751 6.031862 5.993632 6.580598 6.441979 6.774322 7.165593 9.056354 6.119327 8.663166 9.172409 10.106022 8.235708 9.696244 8.303716 2.240982 1.799234 1.809279 0.000000 4.295554 7.065398 7.084329 2.646377 6.518292 7.165127 8.631580 4.970785 4.882064 6.349924 8.886296 9.594271 3.976287 4.808318 2.181929 1.097197 3.446185 2.178065 3.915505 3.442917 6.890945 7.268362 6.640262 9.088374 8.097958 8.680158 8.433761 9.978734 9.490140 10.626519 9.625467 2.393087 5.062306 5.815517 4.617584 0.000000 2.931815 4.568813 4.181088 2.745657 3.819520 3.904270 5.432100 2.792992 2.753532 3.751655 6.326190 6.218532 2.916023 4.229302 2.180584 3.444772 1.093220 3.923572 2.176186 3.445238 4.757230 3.473461 3.697607 5.678353 5.031473 6.461655 6.160560 7.357139 6.424115 7.246720 5.929839 3.664530 5.068752 4.489783 4.531951 4.350408 0.000000 5.295593 8.840932 8.472603 4.605213 7.644809 7.822241 9.204325 6.232032 6.520049 7.986463 9.434348 10.407161 5.916051 6.987795 3.439645 2.170816 3.925882 1.095433 3.437894 2.181146 8.068361 7.868782 7.037686 9.391983 9.464339 9.481903 8.761761 10.459090 10.540035 11.348278 10.450375 4.644400 7.400267 7.877563 6.800436 2.500857 5.018990 0.000000 4.243436 7.001342 6.237563 4.655932 5.508454 4.990353 6.283752 4.665188 5.112438 6.116348 7.053498 7.395329 5.254295 6.597858 3.430727 3.913888 2.166332 3.436400 1.095517 2.179056 6.323706 4.584498 4.349366 6.134791 7.009361 7.482115 6.578981 7.975106 7.876328 8.252759 7.178917 5.405709 7.397463 6.952642 6.741091 5.011008 2.495563 4.346598 0.000000 5.277843 8.826517 8.139304 5.355834 7.240317 6.926051 8.196230 6.118323 6.617275 7.904141 8.621971 9.467487 6.407602 7.697869 3.927430 3.441503 3.446410 2.181613 2.182518 1.095078 7.835294 6.784278 6.075592 8.103259 9.025448 8.955109 7.921967 9.556085 9.854634 10.312793 9.417024 5.786755 8.339425 8.339751 7.651756 4.348370 4.348543 2.516933 2.514521 0.000000 C16H20N2O2 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 0 252.18339999999984 AuxInfo=1/0/N:11,12,14,20,18,19,16,17,6,7,13,15,5,9,8,10,4,3,1,2/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,19.1,20.1/rA:40O1O1NNCCCC3C3C3CCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s1s5;s8;s2s3s9;s7;s7;s4s9;s13;s4;s15;s15;s16;s17;s18s19;s5;s6;s6;s7;s3;s11;s11;s11;s12;s12;s12;s4;s14;s14;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4700498 0.2228684 0.1655157 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= 12880 NPrTT= 65460 LenC2= 11396 LenP2D= 36297. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 9.31D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 233 233 233 234 234 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -880.062964665432 -880.144368283416 -0.081403617985 -880.146146195803 -0.001777912386 -879.836321304813 0.309824890990 -880.504341117998 -0.668019813185 -880.505526708138 -0.001185590140 -880.521023367131 -0.015496658993 -880.522212760501 -0.001189393370 -880.522339903392 -0.000127142891 -880.522393035702 -0.000053132310 -880.522398258672 -0.000005222970 -880.522490861003 -0.000092602331 -880.522493784607 -0.000002923604 -880.522491972035 0.000001812572 -880.522494295670 -0.000002323634 -880.522494407582 -0.000000111912 -880.522494409896 -0.000000002315 -880.522494410012 -0.000000000116 -880.522494410043 -0.000000000031 -880.522494410070 -0.000000000027 -880.522494410 20 8.760878803705e+02 -5.111476839227e+03 1.824598079560e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 194710 IEndB= 194710 NGot= 402653184 MDV= 402532955 LenX= 402532955 LenY= 402474914 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652540 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 5.59D+02 1.64D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 1.65D+02 1.62D+00. 120 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 4.57D-01 5.89D-02. 120 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 2.03D-04 8.60D-04. 72 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 2.70D-08 2.05D-05. 9 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 3.61D-12 1.71D-07. 3 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 1.53D-15 2.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 564 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.075 17.939 222.576 14.302 -3.768 133.403 440.708 36.539 435.603 44.079 4.569 252.686 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4778.600S Mon Mar 5 20:32:23 2018 -18.73741 -18.72218 -14.06176 -14.01413 -9.99341 -9.98505 -9.97322 -9.96079 -9.94107 -9.91487 -9.91330 -9.91183 -9.91126 -9.90860 -9.90832 -9.90788 -9.90000 -9.89614 -9.88829 -9.88244 -0.93778 -0.92769 -0.89852 -0.84985 -0.78235 -0.73539 -0.73109 -0.68750 -0.68345 -0.66869 -0.65601 -0.61666 -0.60214 -0.58545 -0.56515 -0.55536 -0.51083 -0.50731 -0.49591 -0.49117 -0.45363 -0.44806 -0.43105 -0.42021 -0.40515 -0.40125 -0.39900 -0.39289 -0.38430 -0.38169 -0.38039 -0.37169 -0.36228 -0.35410 -0.34833 -0.34644 -0.33850 -0.33147 -0.33085 -0.32561 -0.32042 -0.31333 -0.31199 -0.29758 -0.28856 -0.28421 -0.27952 -0.23398 -0.22965 -0.20649 -0.20313 -0.19279 -0.18322 -0.08984 -0.04270 -0.03351 -0.02251 0.04001 0.06271 0.06459 0.08180 0.08870 0.09569 0.09831 0.10339 0.11410 0.11762 0.12405 0.12730 0.13115 0.13349 0.14058 0.14297 0.14603 0.14734 0.15308 0.16402 0.16822 0.17274 0.17887 0.18395 0.18987 0.19057 0.19580 0.20197 0.21082 0.21247 0.22547 0.22813 0.23512 0.24256 0.24501 0.25674 0.26120 0.27099 0.27296 0.28008 0.28540 0.28884 0.29383 0.29845 0.30740 0.30906 0.32356 0.32836 0.33471 0.33775 0.34137 0.34398 0.35047 0.35443 0.36158 0.36662 0.37192 0.37786 0.38291 0.38639 0.39447 0.39815 0.41097 0.41586 0.42951 0.43075 0.43492 0.43944 0.44638 0.44960 0.46578 0.47335 0.47844 0.48163 0.48965 0.49288 0.49954 0.51845 0.53594 0.54049 0.55756 0.57149 0.57395 0.58980 0.60469 0.61835 0.62407 0.62635 0.65357 0.67105 0.67210 0.69264 0.70518 0.74244 0.74283 0.78534 0.79726 0.81956 0.83977 0.84918 0.85490 0.86815 0.87903 0.89837 0.90317 0.90893 0.92086 0.93361 0.94355 0.95330 0.97563 0.98120 0.99216 1.00868 1.03251 1.04089 1.05161 1.06617 1.07379 1.09145 1.10501 1.11544 1.12573 1.13106 1.14222 1.16486 1.17365 1.18076 1.19009 1.20669 1.22087 1.25788 1.26488 1.28458 1.29502 1.32478 1.35345 1.40517 1.47156 1.49313 1.52919 1.70673 1.78799 22.29522 22.36445 22.49563 22.53476 22.54946 22.55834 22.58222 22.61964 22.62717 22.62969 22.64815 22.66366 22.67592 22.68339 22.73101 22.76785 31.50250 31.51284 41.57144 41.60546 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 O O N 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 -0.208440 -0.296851 -0.409076 -0.453749 -0.149820 -0.414239 -0.032538 0.050617 -0.063956 0.085871 -0.709325 -0.719874 0.286365 -0.823566 0.504563 -0.443599 -0.314721 -0.197504 -0.219409 -0.249598 0.248222 0.211603 0.234656 0.203983 0.330807 0.207851 0.225370 0.213171 0.203982 0.219531 0.218027 0.306639 0.249025 0.326351 0.207113 0.230087 0.259629 0.227392 0.226181 0.229230 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N C C C C C C C C C C C C C C C C -0.208440 -0.296851 -0.078269 -0.147110 0.098402 0.032019 0.171445 0.050617 -0.063956 0.085871 -0.062933 -0.078334 0.286365 -0.041078 0.504563 -0.213513 -0.055092 0.029887 0.006773 -0.020368 0.00000 -6.61494872e-01 -4.94451685e-01 -4.16227761e-02 2.58075215e+02 1.79393715e+01 2.22576173e+02 1.43023089e+01 -3.76820377e+00 1.33403087e+02 -7.7545 -2.6109 -0.0006 -0.0005 0.0008 6.9759 24.5019 30.1941 34.5172 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.4650 30.1530 34.4686 50.9024 68.5071 94.2430 112.1554 131.9772 137.8880 156.1757 163.5631 203.7714 219.9248 230.5818 257.8605 266.0098 291.6307 320.0162 338.5224 363.9173 384.8671 404.2646 411.8985 457.6912 483.5334 502.2972 530.3529 542.7456 563.6201 610.0790 613.7119 632.0040 645.0870 652.4097 667.6731 690.2722 726.1366 756.5658 761.8985 810.4199 826.6047 838.5736 862.3799 906.6332 911.8077 935.8550 955.0074 964.1484 966.0722 986.8578 989.1766 1006.4971 1024.0081 1037.9180 1042.9386 1052.2757 1079.7121 1098.3566 1120.3394 1133.1795 1172.4657 1176.5456 1187.2314 1193.5985 1197.5948 1230.8311 1232.5310 1259.8423 1301.0401 1315.4769 1322.1194 1343.2033 1349.9936 1357.4658 1365.9627 1374.7527 1393.8487 1394.3388 1402.4437 1435.1581 1443.3614 1452.3305 1465.4786 1479.3006 1482.9419 1484.1346 1485.6167 1493.7387 1519.5164 1577.8171 1599.4091 1608.7364 1615.9897 1641.7452 2957.9688 2961.5332 2967.4794 2972.4708 2975.5743 2981.2980 3038.3871 3051.5083 3053.5997 3064.8481 3068.1290 3075.1652 3081.2968 3119.2688 3133.4538 3145.9239 3162.9379 3174.5462 3493.2345 3588.2525 3.3635 4.3882 3.4369 5.0667 3.6758 3.6420 1.3942 2.6350 4.2509 3.5516 4.3894 5.2535 1.1781 3.6435 2.0814 1.5721 3.7810 3.1226 3.2410 2.2211 5.0154 2.8806 2.6075 4.4399 2.9543 2.6662 1.1921 5.4431 3.8543 4.2387 5.0013 2.5213 2.9232 2.5647 6.0318 2.0821 5.9667 2.2043 3.0717 3.9888 1.6185 2.2137 1.9118 1.4288 1.2740 2.3888 1.9046 1.8690 1.3902 2.2633 2.0543 2.0137 2.2599 1.7891 1.6984 1.8599 2.0924 2.1772 1.9111 1.8759 1.0502 3.3390 1.2450 1.8796 1.8145 1.2728 3.6829 1.9666 1.6598 1.4422 1.5101 1.5169 1.4427 2.0873 2.0585 1.2606 1.7873 2.2624 1.2702 1.9425 1.2258 1.0834 1.0466 1.0553 1.1526 1.0689 2.0428 1.0575 2.2239 5.9500 6.8601 4.3572 6.0491 6.7630 1.0674 1.0458 1.0366 1.0495 1.0635 1.0698 1.1023 1.0983 1.0967 1.0987 1.0992 1.0997 1.1009 1.0879 1.0867 1.0929 1.0966 1.0995 1.0750 1.0786 0.0011 0.0024 0.0024 0.0077 0.0102 0.0191 0.0103 0.0270 0.0476 0.0510 0.0692 0.1285 0.0336 0.1141 0.0815 0.0655 0.1895 0.1884 0.2188 0.1733 0.4377 0.2774 0.2607 0.5480 0.4070 0.3963 0.1976 0.9447 0.7214 0.9295 1.1098 0.5934 0.7167 0.6432 1.5843 0.5845 1.8536 0.7434 1.0506 1.5435 0.6516 0.9172 0.8377 0.6920 0.6241 1.2327 1.0235 1.0237 0.7645 1.2987 1.1843 1.2019 1.3962 1.1356 1.0885 1.2134 1.4372 1.5475 1.4133 1.4193 0.8506 2.7233 1.0339 1.5777 1.5333 1.1360 3.2964 1.8390 1.6553 1.4704 1.5552 1.6125 1.5491 2.2662 2.2629 1.4037 2.0459 2.5915 1.4720 2.3572 1.5046 1.3464 1.3243 1.3607 1.4934 1.3872 2.6564 1.3902 3.0254 8.7273 10.3396 6.6439 9.3072 10.7399 5.5025 5.4042 5.3782 5.4634 5.5479 5.6020 5.9954 6.0256 6.0249 6.0807 6.0962 6.1272 6.1582 6.2368 6.2865 6.3726 6.4638 6.5282 7.7291 8.1827 0.7761 0.3629 1.2786 0.0307 0.0880 0.9447 1.1316 3.8010 3.9906 3.0430 4.6347 2.1840 0.0380 1.0097 1.6644 0.4822 3.9153 5.2221 15.7353 1.0089 5.0364 0.2392 0.9707 6.4957 27.1031 22.6917 61.3646 21.3088 7.0780 6.8820 1.8282 9.7363 24.5294 26.1340 8.3509 49.5144 8.7398 62.3088 43.1633 2.6797 1.4306 9.5767 11.3997 5.9593 2.8405 6.5896 0.7270 0.1151 0.1042 0.1526 0.4420 3.9604 7.6085 13.0312 11.7006 39.3455 5.1876 43.7889 4.6942 10.2902 0.3884 28.0982 4.4458 8.2858 83.1377 1.7822 4.1485 52.6357 10.0249 12.6881 42.6331 9.8435 35.1158 15.2833 76.4584 13.6982 15.9981 31.2469 52.2550 94.0632 29.1679 3.0693 3.4495 2.0691 64.7634 33.7251 33.5415 17.8905 202.7682 286.4161 532.2576 2.7345 18.9817 310.2839 10.1952 28.3905 44.8683 14.2858 22.6104 34.7730 20.7293 37.7460 20.3083 58.8249 65.8852 46.1457 13.0612 8.6653 0.1990 23.0337 31.5938 8.2277 36.7309 47.6729 8 8 7 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 -0.04 0.04 -0.11 0.03 -0.01 -0.05 0.00 -0.02 -0.09 -0.01 0.01 0.05 -0.02 -0.01 -0.09 -0.07 -0.02 -0.08 -0.06 -0.02 0.04 -0.02 0.02 -0.09 0.00 0.01 -0.05 0.01 -0.01 -0.06 0.09 0.10 0.02 -0.09 -0.08 0.26 0.00 0.01 0.01 -0.01 0.01 0.05 0.01 0.00 0.03 -0.02 0.01 0.07 0.06 -0.02 -0.01 0.01 0.00 0.07 0.08 -0.03 -0.02 0.06 -0.02 0.02 -0.02 -0.02 -0.09 -0.16 -0.04 -0.10 -0.05 -0.01 -0.15 -0.16 -0.09 -0.03 0.01 -0.03 -0.10 0.22 0.17 0.09 0.11 0.15 -0.14 0.09 0.07 0.11 0.06 -0.04 0.32 -0.12 -0.12 0.39 -0.24 -0.13 0.25 -0.02 0.01 0.09 -0.04 0.03 0.05 0.02 0.00 0.03 0.01 0.00 0.09 -0.06 0.03 0.11 0.08 -0.03 -0.04 -0.02 0.01 0.10 0.12 -0.04 -0.06 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