Gaussian 09 GINC-KIMIK2035 CBGUSER 000294560 EM64L-G09RevD.01 17-Apr-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 284.1821999999998 0 1 AuxInfo=1/0/N:22,21,9,10,20,19,18,16,17,14,15,8,11,13,12,7,6,5,4,3,2,1/E:(3,4)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,19.1,20.1/rA:46OOO1O1NNCCCCC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s7;s7;s7;s5;s1s3s5;s2s4s6;s11;s11;s14;s15;s16s17;s1;s2;s19;s20;s8;s8;s9;s9;s9;s10;s10;s10;s6;s14;s15;s16;s17;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15493.inp" -scrdir="/scratch/" chk=000294560.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000294560 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 16 16 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 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 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 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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 14 14 15 15 16 16 17 17 18 19 19 19 20 20 20 21 21 21 22 22 22 12 19 13 20 12 13 8 11 12 7 13 31 8 9 10 23 24 25 26 27 28 29 30 14 15 16 32 17 33 18 34 18 35 36 21 37 38 22 39 40 41 42 43 44 45 46 1.3921 1.4698 1.3951 1.4621 1.2121 1.2155 1.4877 1.4459 1.402 1.499 1.3813 1.0311 1.5657 1.5296 1.5375 1.1179 1.1162 1.0971 1.1024 1.0948 1.1041 1.0935 1.0946 1.4067 1.4087 1.3957 1.0938 1.3955 1.0894 1.3984 1.0905 1.398 1.0899 1.0875 1.5117 1.1057 1.1054 1.5143 1.1052 1.105 1.0969 1.1037 1.1 1.097 1.1016 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A80 12 13 8 8 11 7 7 13 6 6 6 8 8 9 5 5 5 7 7 23 7 7 7 25 25 26 7 7 7 28 28 29 5 5 14 1 1 3 2 2 4 11 11 16 11 11 17 14 14 18 15 15 18 16 16 17 1 1 1 21 21 37 2 2 2 22 22 39 19 19 19 41 41 42 20 20 20 44 44 45 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 19 20 11 12 12 13 31 31 8 9 10 9 10 10 7 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 14 15 15 3 5 5 4 6 6 16 32 32 17 33 33 18 34 34 18 35 35 17 36 36 21 37 38 37 38 38 22 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 116.1869 116.395 119.1352 119.6022 120.991 122.4706 118.4711 118.9932 107.3859 109.8214 108.7758 112.2736 107.9809 110.4878 114.5804 108.8278 108.8042 110.0264 108.5246 105.6973 112.3209 110.837 111.8669 106.6398 107.3712 107.5237 110.2697 112.0639 112.5027 106.7016 106.5656 108.4246 120.9314 119.014 120.0536 122.2256 109.6446 128.0904 123.1364 107.4615 129.3899 119.4637 120.8294 119.6947 119.5814 120.5974 119.8192 120.7234 119.3412 119.9355 120.5754 119.4991 119.9251 119.6013 120.1928 120.2054 109.4552 100.2368 108.7008 113.6103 112.9579 111.036 109.987 100.5475 108.5569 113.403 112.591 111.0091 111.3814 112.5156 111.4929 107.0728 107.2223 106.8516 111.6794 110.8951 111.5799 107.0657 107.9552 107.4469 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 12 12 12 20 20 13 13 13 11 11 11 12 12 12 8 8 12 12 8 8 11 11 13 13 13 31 31 31 7 7 31 31 6 6 6 9 9 9 10 10 10 6 6 6 8 8 8 10 10 10 6 6 6 8 8 8 9 9 9 5 5 15 15 5 5 14 14 11 11 32 32 11 11 33 33 14 14 34 34 15 15 35 35 1 1 1 37 37 37 38 38 38 2 2 2 39 39 39 40 40 40 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 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 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 12 12 19 19 19 13 13 20 20 20 8 8 8 8 8 8 11 11 11 11 12 12 12 12 7 7 7 7 7 7 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 3 5 21 37 38 4 6 22 39 40 7 23 24 7 23 24 14 15 14 15 1 3 1 3 8 9 10 8 9 10 2 4 2 4 5 23 24 5 23 24 5 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 16 32 16 32 17 33 17 33 18 34 18 34 18 35 18 35 17 36 17 36 16 36 16 36 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 6.6448 -175.467 81.6013 -158.7006 -42.1991 -3.0332 178.13 -76.8244 163.3317 46.7685 -85.532 150.8376 36.1247 88.5425 -35.088 -149.8009 149.5382 -30.8354 -24.4514 155.1751 6.3159 -175.9541 -179.7222 -1.9922 179.4121 57.065 -63.9657 2.3765 -119.9706 118.9986 -177.7414 3.5189 -0.7207 -179.4603 -73.3011 49.686 164.8895 47.5107 170.4979 -74.2986 169.5557 -67.4571 47.7464 54.8352 -64.3391 175.6679 -64.5625 176.2631 56.2701 174.8297 55.6553 -64.3376 59.4959 178.1983 -59.3186 175.7365 -65.5612 56.9219 -61.1249 57.5774 -179.9395 179.7019 0.9764 0.0793 -178.6462 -179.9007 -0.4232 -0.2709 179.2066 0.2524 -179.7634 178.9925 -1.0232 0.1339 179.8965 -179.3476 0.4149 -0.3895 179.8503 179.6264 -0.1338 0.1937 179.9539 -179.5678 0.1924 171.9468 51.7083 -68.3244 60.8405 -59.398 -179.4307 -66.7929 172.9687 52.9359 -50.7567 68.5708 -171.6859 60.9378 -179.7347 -59.9913 -171.9629 -52.6354 67.1079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 239 276 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 46 46 46 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= 16290 NPrTT= 82344 LenC2= 14450 LenP2D= 45080. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 7.83D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00264 0.00316 0.00373 0.00523 0.00571 0.00615 0.00769 0.00870 0.00894 0.01082 0.01163 0.01198 0.01703 0.01778 0.01926 0.02009 0.02031 0.02074 0.02088 0.02109 0.02113 0.02128 0.02132 0.02135 0.03208 0.04514 0.05045 0.05083 0.05209 0.05456 0.05475 0.05518 0.05580 0.05607 0.05624 0.05669 0.05670 0.05695 0.05726 0.05810 0.05931 0.06349 0.07176 0.08754 0.10067 0.11556 0.11632 0.13587 0.13739 0.13794 0.14769 0.15116 0.15256 0.15822 0.15997 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16007 0.16011 0.16014 0.16033 0.16084 0.16179 0.16301 0.17443 0.21105 0.21749 0.21994 0.22087 0.22473 0.22803 0.24065 0.24756 0.24831 0.24863 0.25035 0.25394 0.25818 0.26676 0.27382 0.28693 0.29410 0.30831 0.31214 0.31487 0.31851 0.32181 0.32563 0.33063 0.33106 0.33123 0.33166 0.33255 0.33293 0.33399 0.33512 0.33640 0.33959 0.34003 0.34054 0.34134 0.34210 0.34298 0.34378 0.34434 0.34734 0.34785 0.34833 0.35107 0.35710 0.36268 0.36892 0.38867 0.40670 0.41795 0.42409 0.43900 0.45067 0.45340 0.45930 0.46100 0.46771 0.47996 0.49129 0.80283 0.91030 0.99354 RFO step: Lambda=-1.58130272D-07. 1 2 3 0.00183670 0.00000213 0.00000000 0.00000148 0.00000017 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 A80 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 2.68292 2.82997 2.68861 2.81149 2.37140 2.38533 2.81647 2.74436 2.63359 2.81326 2.58436 1.94327 2.95490 2.92680 2.93561 2.08502 2.08140 2.08410 2.08343 2.08816 2.08332 2.08910 2.08942 2.67665 2.67634 2.66488 2.06596 2.66897 2.06996 2.67282 2.07011 2.67028 2.07033 2.06969 2.89300 2.08259 2.08466 2.89516 2.08371 2.08691 2.09048 2.08683 2.08442 2.08664 2.08441 2.09066 2.01408 2.00982 2.08466 2.12877 2.06760 2.17214 2.04621 2.06482 1.86721 1.93146 1.91791 1.95064 1.87080 1.92406 2.03403 1.89567 1.88158 1.90130 1.86064 1.88561 1.93659 1.91200 1.92942 1.89606 1.88994 1.89906 1.91033 1.93170 1.93691 1.89293 1.89320 1.89781 2.09971 2.09595 2.08751 2.14117 1.93143 2.21051 2.15256 1.89947 2.23112 2.09399 2.08927 2.09980 2.09636 2.10050 2.08604 2.10417 2.08360 2.09540 2.10062 2.08511 2.09735 2.08355 2.09997 2.09965 1.93664 1.80204 1.88551 1.95972 1.94844 1.92497 1.93908 1.81230 1.89603 1.95472 1.93703 1.92024 1.90829 1.94274 1.93011 1.89135 1.88516 1.90488 1.93614 1.92749 1.91906 1.90171 1.88964 1.88873 0.01739 -3.13643 1.50411 -2.67615 -0.63708 -0.04492 3.10542 -1.49743 2.68147 0.63811 -1.61674 2.51208 0.47301 1.59644 -0.55793 -2.59700 2.33731 -0.80180 -0.87335 2.27072 -0.07630 3.05246 3.13620 -0.01822 -3.11140 1.04295 -1.08602 0.03548 -2.09336 2.06086 3.14101 0.00868 -0.00592 -3.13825 -1.21063 0.94083 2.97160 0.90612 3.05758 -1.19484 3.01609 -1.11564 0.91513 1.00249 -1.09092 3.09964 -1.07662 3.11315 1.02053 3.12785 1.03444 -1.05818 1.02342 3.10882 -1.06557 3.04652 -1.15126 0.95754 -1.10996 0.97545 3.08424 -3.13188 0.02587 0.00725 -3.11819 3.12151 -0.04596 -0.01762 3.09809 0.00789 -3.13952 3.13323 -0.01419 0.01297 3.13950 -3.10296 0.02357 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-0.00009 -0.00014 -0.00019 0.00009 0.00000 0.00004 0.00003 -0.00006 -0.00006 -0.00005 0.00005 0.00000 0.00012 0.00007 -0.00007 -0.00005 -0.00001 0.00002 -0.00005 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00003 0.00005 -0.00003 0.00005 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00003 -0.00001 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00010 0.00005 -0.00012 0.00002 0.00007 -0.00005 -0.00001 -0.00026 0.00006 0.00007 0.00013 0.00000 0.00000 0.00013 -0.00003 0.00006 -0.00014 0.00007 -0.00012 0.00015 -0.00006 0.00006 -0.00007 -0.00001 -0.00007 0.00004 0.00004 0.00011 -0.00008 -0.00009 -0.00003 0.00002 -0.00004 0.00003 0.00004 0.00001 -0.00004 -0.00003 0.00000 0.00003 -0.00002 0.00000 0.00002 -0.00002 -0.00006 0.00008 0.00000 0.00005 -0.00005 0.00000 0.00005 -0.00004 0.00002 -0.00002 0.00000 0.00009 0.00002 -0.00008 0.00005 -0.00007 0.00000 -0.00002 -0.00012 0.00001 0.00002 0.00004 0.00006 0.00013 0.00017 -0.00002 -0.00006 -0.00006 -0.00017 0.00002 -0.00003 0.00010 -0.00006 0.00002 -0.00005 -0.00121 -0.00088 -0.00172 -0.00161 -0.00163 0.00016 0.00054 0.00004 0.00010 0.00008 -0.00092 -0.00081 -0.00069 -0.00003 0.00008 0.00020 0.00063 0.00064 -0.00024 -0.00023 -0.00082 -0.00048 0.00006 0.00041 0.00075 0.00072 0.00064 0.00039 0.00037 0.00029 -0.00045 -0.00005 -0.00009 0.00031 0.00073 0.00068 0.00051 0.00071 0.00066 0.00049 0.00078 0.00073 0.00056 -0.00029 -0.00026 -0.00017 -0.00009 -0.00006 0.00003 -0.00017 -0.00014 -0.00005 -0.00002 -0.00007 -0.00001 -0.00029 -0.00033 -0.00027 -0.00013 -0.00018 -0.00012 -0.00010 0.00002 -0.00011 0.00001 0.00002 0.00009 0.00003 0.00009 0.00013 0.00008 0.00001 -0.00005 0.00004 0.00007 -0.00002 0.00000 -0.00007 -0.00012 -0.00001 -0.00006 -0.00002 0.00003 -0.00005 0.00001 -0.00007 -0.00019 -0.00008 -0.00018 -0.00031 -0.00019 -0.00016 -0.00028 -0.00017 -0.00002 -0.00011 -0.00013 -0.00017 -0.00026 -0.00028 -0.00005 -0.00014 -0.00016 2.68301 2.82997 2.68865 2.81153 2.37134 2.38527 2.81641 2.74442 2.63359 2.81338 2.58443 1.94320 2.95485 2.92679 2.93564 2.08497 2.08142 2.08409 2.08342 2.08815 2.08331 2.08909 2.08944 2.67668 2.67637 2.66493 2.06593 2.66902 2.06993 2.67283 2.07011 2.67029 2.07034 2.06970 2.89302 2.08262 2.08465 2.89514 2.08372 2.08691 2.09048 2.08682 2.08443 2.08663 2.08442 2.09067 2.01408 2.00992 2.08471 2.12865 2.06762 2.17221 2.04616 2.06481 1.86695 1.93152 1.91798 1.95077 1.87080 1.92405 2.03417 1.89565 1.88164 1.90117 1.86071 1.88549 1.93674 1.91194 1.92948 1.89599 1.88993 1.89899 1.91038 1.93174 1.93702 1.89285 1.89311 1.89778 2.09973 2.09591 2.08754 2.14121 1.93144 2.21047 2.15252 1.89947 2.23115 2.09397 2.08927 2.09983 2.09635 2.10044 2.08612 2.10417 2.08365 2.09535 2.10062 2.08516 2.09731 2.08357 2.09995 2.09965 1.93673 1.80206 1.88543 1.95977 1.94837 1.92497 1.93906 1.81218 1.89604 1.95474 1.93707 1.92030 1.90841 1.94292 1.93010 1.89129 1.88510 1.90471 1.93616 1.92746 1.91916 1.90165 1.88966 1.88868 0.01619 -3.13731 1.50239 -2.67776 -0.63871 -0.04476 3.10596 -1.49739 2.68157 0.63819 -1.61766 2.51127 0.47232 1.59641 -0.55785 -2.59680 2.33794 -0.80116 -0.87359 2.27049 -0.07712 3.05199 3.13627 -0.01781 -3.11065 1.04367 -1.08538 0.03588 -2.09299 2.06115 3.14056 0.00863 -0.00601 -3.13794 -1.20990 0.94151 2.97211 0.90683 3.05824 -1.19434 3.01687 -1.11490 0.91570 1.00220 -1.09118 3.09947 -1.07672 3.11309 1.02056 3.12768 1.03430 -1.05823 1.02340 3.10876 -1.06557 3.04624 -1.15159 0.95726 -1.11009 0.97527 3.08412 -3.13198 0.02589 0.00714 -3.11818 3.12152 -0.04588 -0.01760 3.09819 0.00802 -3.13945 3.13324 -0.01423 0.01301 3.13956 -3.10299 0.02357 -0.01265 3.13538 3.13486 -0.00029 0.00211 3.13727 -3.12434 0.01082 3.04950 0.96037 -1.16011 1.04270 -1.04643 3.11627 -1.12945 3.06460 0.94412 -0.97092 1.13937 -3.06072 1.04685 -3.12605 -1.04295 -3.08254 -0.97226 1.11084 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000017 0.009715 0.001837 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.770682e-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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 14 14 15 15 16 16 17 17 18 19 19 19 20 20 20 21 21 21 22 22 22 12 19 13 20 12 13 8 11 12 7 13 31 8 9 10 23 24 25 26 27 28 29 30 14 15 16 32 17 33 18 34 18 35 36 21 37 38 22 39 40 41 42 43 44 45 46 1.4197 1.4976 1.4228 1.4878 1.2549 1.2623 1.4904 1.4523 1.3936 1.4887 1.3676 1.0283 1.5637 1.5488 1.5535 1.1033 1.1014 1.1029 1.1025 1.105 1.1024 1.1055 1.1057 1.4164 1.4163 1.4102 1.0933 1.4124 1.0954 1.4144 1.0955 1.413 1.0956 1.0952 1.5309 1.1021 1.1032 1.5321 1.1027 1.1043 1.1062 1.1043 1.103 1.1042 1.103 1.1063 -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 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 A80 12 13 8 8 11 7 7 13 6 6 6 8 8 9 5 5 5 7 7 23 7 7 7 25 25 26 7 7 7 28 28 29 5 5 14 1 1 3 2 2 4 11 11 16 11 11 17 14 14 18 15 15 18 16 16 17 1 1 1 21 21 37 2 2 2 22 22 39 19 19 19 41 41 42 20 20 20 44 44 45 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 19 20 11 12 12 13 31 31 8 9 10 9 10 10 7 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 14 15 15 3 5 5 4 6 6 16 32 32 17 33 33 18 34 34 18 35 35 17 36 36 21 37 38 37 38 38 22 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 115.398 115.1541 119.4425 121.9694 118.4648 124.4544 117.2392 118.3057 106.983 110.6647 109.8879 111.7634 107.1892 110.2403 116.5415 108.614 107.8065 108.9366 106.6066 108.0372 110.9586 109.5495 110.5478 108.6362 108.2857 108.8079 109.454 110.6784 110.977 108.4568 108.4724 108.7366 120.3047 120.0894 119.6057 122.68 110.6626 126.6531 123.3324 108.8315 127.8338 119.9771 119.7066 120.3098 120.1128 120.3496 119.5211 120.5599 119.3817 120.0576 120.3567 119.4681 120.1695 119.3786 120.3193 120.3011 110.961 103.2491 108.0317 112.2837 111.6375 110.2926 111.1011 103.8373 108.6343 111.9974 110.9835 110.0219 109.3367 111.3111 110.5873 108.3663 108.0119 109.1416 110.9326 110.4371 109.9541 108.9597 108.2683 108.2165 -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 = -0.0001|-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|-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 19 19 12 12 12 20 20 13 13 13 11 11 11 12 12 12 8 8 12 12 8 8 11 11 13 13 13 31 31 31 7 7 31 31 6 6 6 9 9 9 10 10 10 6 6 6 8 8 8 10 10 10 6 6 6 8 8 8 9 9 9 5 5 15 15 5 5 14 14 11 11 32 32 11 11 33 33 14 14 34 34 15 15 35 35 1 1 1 37 37 37 38 38 38 2 2 2 39 39 39 40 40 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 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 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 12 12 19 19 19 13 13 20 20 20 8 8 8 8 8 8 11 11 11 11 12 12 12 12 7 7 7 7 7 7 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 3 5 21 37 38 4 6 22 39 40 7 23 24 7 23 24 14 15 14 15 1 3 1 3 8 9 10 8 9 10 2 4 2 4 5 23 24 5 23 24 5 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 16 32 16 32 17 33 17 33 18 34 18 34 18 35 18 35 17 36 17 36 16 36 16 36 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 0.9966 -179.704 86.1791 -153.3323 -36.5021 -2.574 177.9276 -85.7964 153.6372 36.5608 -92.6323 143.9316 27.1016 91.4692 -31.9669 -148.7969 133.9183 -45.9397 -50.0394 130.1026 -4.3717 174.8933 179.6912 -1.0438 -178.2699 59.7566 -62.2244 2.033 -119.9405 118.0785 179.9667 0.4974 -0.3392 -179.8085 -69.364 53.9055 170.26 51.917 175.1865 -68.459 172.8093 -63.9212 52.4332 57.4384 -62.5051 177.5965 -61.686 178.3706 58.4721 179.2125 59.2691 -60.6294 58.6375 178.1225 -61.0525 174.5529 -65.9621 54.8629 -63.5958 55.8892 176.7142 -179.4433 1.4824 0.4153 -178.6589 178.8492 -2.6334 -1.0098 177.5076 0.452 -179.8814 179.5206 -0.8128 0.7429 179.8798 -177.7868 1.3502 -0.7209 179.6511 179.6148 -0.0132 0.1223 179.7504 -179.0085 0.6195 174.7279 55.0364 -66.4647 59.753 -59.9386 178.5603 -64.7034 175.6051 54.104 -55.6281 65.2869 -175.3591 59.9902 -179.0948 -59.7408 -176.6136 -55.6985 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.1821999999998 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AuxInfo=1/0/N:22,21,9,10,20,19,18,16,17,14,15,8,11,13,12,7,6,5,4,3,2,1/E:(3,4)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,19.1,20.1/rA:46OOO1O1NNCCCCC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s7;s7;s7;s5;s1s3s5;s2s4s6;s11;s11;s14;s15;s16s17;s1;s2;s19;s20;s8;s8;s9;s9;s9;s10;s10;s10;s6;s14;s15;s16;s17;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.983151 0.000000 2.348270 5.643606 0.000000 5.151276 2.364570 6.599425 0.000000 2.313924 5.040019 2.367486 5.218577 0.000000 2.850999 2.269498 4.463565 2.362470 3.092954 0.000000 3.384979 3.708124 4.624797 2.992977 2.597910 1.488712 0.000000 2.686317 4.662535 3.707264 4.481525 1.490410 2.453813 1.563667 0.000000 4.397306 4.362911 4.998076 3.167061 3.056595 2.498479 1.548796 2.576763 0.000000 4.511892 4.357418 6.019676 3.187744 3.890503 2.490572 1.553461 2.508790 2.544947 0.000000 3.671238 6.201293 2.847833 6.083456 1.452255 4.247093 3.485129 2.541307 3.349317 4.712580 0.000000 1.419741 4.821277 1.254889 5.614618 1.393635 3.366887 3.465083 2.522506 4.066841 4.802547 2.445513 0.000000 3.970641 1.422752 5.550144 1.262262 4.387961 1.367584 2.527888 3.777989 3.100958 3.107943 5.436569 4.568529 0.000000 4.345702 6.501583 2.951117 6.439210 2.488219 4.846541 4.308730 3.713425 3.784843 5.682020 1.416425 3.014584 5.842386 0.000000 4.704271 7.316202 4.008594 6.943020 2.485388 5.193268 4.133706 3.058533 4.001873 5.012437 1.416258 3.595286 6.415314 2.448288 0.000000 5.730197 7.807584 4.152298 7.543738 3.777783 6.140832 5.456953 4.888703 4.702334 6.714634 2.447643 4.367649 7.079579 1.410194 2.820737 0.000000 6.010128 8.494548 4.964760 7.972122 3.778966 6.415598 5.317318 4.413630 4.872625 6.156001 2.451046 4.790886 7.555090 2.824698 1.412359 2.440937 0.000000 6.448108 8.717586 5.031493 8.246525 4.289266 6.828423 5.890530 5.179613 5.181870 6.925284 2.837081 5.109982 7.852839 2.453040 2.451261 1.414396 1.413049 0.000000 1.497555 4.334567 2.755707 6.030183 3.685177 3.941221 4.768412 4.181819 5.738056 5.849057 4.907737 2.466202 4.777021 5.355596 5.991254 6.706762 7.228442 7.544116 0.000000 5.431736 1.487778 6.984147 2.764738 6.466828 3.633986 4.969701 6.078187 5.411063 5.436406 7.550763 6.247248 2.457064 7.726163 8.678598 8.969473 9.797182 9.934019 5.617005 0.000000 2.495324 3.739978 3.335172 5.717499 4.417132 4.037808 5.154295 4.967428 5.888799 6.338576 5.534736 3.238633 4.497890 5.662041 6.798739 6.997588 7.946937 8.040576 1.530909 4.786138 0.000000 6.063911 2.490358 7.169825 3.348479 6.863805 4.357539 5.592585 6.723146 5.647937 6.289406 7.746874 6.622226 3.228440 7.643475 8.963555 8.773218 9.938399 9.859398 6.208488 1.532054 5.128275 0.000000 2.327012 4.615398 3.876466 4.785725 2.118601 2.630395 2.186824 1.103345 3.518497 2.756482 3.371355 2.655641 3.942375 4.571319 3.828139 5.794563 5.231844 6.076437 3.718361 6.063722 4.712574 6.904999 0.000000 3.688314 5.640974 4.416944 5.130654 2.106767 3.384495 2.154679 1.101428 2.843230 2.621183 2.606727 3.346361 4.622789 3.913899 2.578505 4.856313 3.864496 4.844142 5.171340 7.009732 6.036807 7.647389 1.784120 0.000000 4.153400 4.405811 4.322399 3.637046 2.758011 2.747900 2.199323 2.848967 1.102858 3.512968 2.879176 3.594556 3.374477 2.961562 3.814566 3.927814 4.598849 4.652558 5.387582 5.465950 5.404862 5.479662 3.823153 3.274642 0.000000 5.143637 4.184157 5.891384 2.504691 4.091926 2.766238 2.181068 3.527337 1.102506 2.771992 4.419838 4.975369 2.855270 4.705517 5.072164 5.549875 5.856388 6.074362 6.385582 4.975809 6.344267 5.132772 4.346008 3.815046 1.791347 0.000000 5.064096 5.434762 5.454105 4.096395 3.330839 3.457218 2.195723 2.817868 1.105007 2.799416 3.261965 4.562305 4.137781 3.797733 3.531629 4.464578 4.233978 4.658709 6.484447 6.481605 6.789425 6.722869 3.839861 2.644306 1.789431 1.795020 0.000000 5.207715 4.125257 6.766309 2.503096 4.747246 2.723279 2.183894 3.475800 2.807647 1.102446 5.543068 5.577033 2.819765 6.353204 5.930686 7.364276 6.998910 7.655102 6.442473 4.951875 6.719578 5.794525 3.734268 3.668203 3.810202 2.581701 3.189371 0.000000 5.207347 5.421618 6.455874 4.071167 4.158303 3.453644 2.201876 2.798414 2.764849 1.105505 4.699517 5.278515 4.124304 5.732597 4.696899 6.590442 5.710083 6.584839 6.625776 6.482606 7.216297 7.251145 3.200640 2.450748 3.791790 3.078510 2.562661 1.791430 0.000000 4.354565 4.451565 6.148934 3.726454 4.162394 2.767150 2.205797 2.708682 3.514080 1.105671 5.177602 4.895235 3.439131 6.269940 5.446164 7.379510 6.693338 7.569265 5.592345 5.572329 6.235961 6.629595 2.495497 2.886139 4.372199 3.802694 3.800440 1.791740 1.797196 0.000000 1.919809 2.356130 3.769251 3.245406 2.826058 1.028333 2.162206 2.485380 3.246281 3.227472 4.151084 2.702861 2.064329 4.760690 5.191128 6.136932 6.475961 6.884751 2.918379 3.840592 3.122164 4.589462 2.391769 3.556757 3.260324 3.684826 4.149358 3.627145 4.153230 3.250277 0.000000 4.057356 5.919400 2.601257 6.107555 2.708295 4.580036 4.375227 3.985410 3.878141 5.870987 2.176290 2.823070 5.441180 1.093260 3.438041 2.177152 3.917894 3.444016 4.876656 7.071727 4.925646 6.868801 4.761282 4.446301 2.885516 4.671656 4.175096 6.434854 6.109349 6.443955 4.416323 0.000000 4.722809 7.433934 4.453872 7.039718 2.716174 5.229584 4.086230 2.850698 4.268653 4.687830 2.184795 3.851164 6.505143 3.444157 1.095374 3.915605 2.172375 3.438998 6.053988 8.834046 7.035549 9.294575 3.420961 2.118280 4.328928 5.330505 3.760055 5.697164 4.284697 4.960486 5.222006 4.347435 0.000000 6.419042 8.249661 4.681469 8.033823 4.654839 6.791300 6.242776 5.814451 5.363204 7.557422 3.436554 5.068752 7.605252 2.168988 3.916163 1.095455 3.435971 2.180055 7.259019 9.308676 7.362628 8.936906 6.720919 5.868370 4.477163 6.087672 5.208798 8.118676 7.485231 8.267421 6.785896 2.499453 5.010961 0.000000 6.856989 9.381759 5.920797 8.742961 4.655176 7.230767 6.026785 5.093266 5.631697 6.659978 3.439961 5.706121 8.382536 3.920211 2.171966 3.437002 1.095573 2.180141 8.097986 10.693238 8.911807 10.896525 5.840437 4.364171 5.501989 6.584239 4.859538 7.525242 6.066121 7.154354 7.325342 5.013364 2.491155 4.346411 0.000000 7.532209 9.735499 6.022344 9.179185 5.384485 7.871520 6.906699 6.244769 6.097609 7.886560 3.932313 6.179977 8.851796 3.445269 3.444359 2.182676 2.181268 1.095233 8.596323 10.911326 9.060234 10.763257 7.148219 5.848718 5.576445 6.920229 5.501754 8.582190 7.474697 8.565233 7.959036 4.348987 4.342993 2.515971 2.516256 0.000000 2.052728 4.455229 3.744403 6.225666 4.336537 4.209424 5.079958 4.520683 6.253597 5.915646 5.661271 3.289327 4.976908 6.275316 6.618983 7.637405 7.926675 8.380028 1.102058 5.688599 2.199483 6.506519 3.817833 5.473599 6.070178 6.850925 6.994257 6.492234 6.734304 5.463279 3.202212 5.875188 6.516498 8.254937 8.723216 9.448475 0.000000 2.117163 5.387630 2.411338 7.005298 3.901818 4.842758 5.484046 4.659819 6.356572 6.619982 4.922718 2.564152 5.769167 5.299819 5.943219 6.554125 7.090128 7.362278 1.103157 6.660644 2.192281 7.146178 4.243221 5.542220 5.909467 7.106056 7.000211 7.305312 7.290655 6.381081 3.846855 4.868091 6.046263 7.078259 7.940163 8.371792 1.809630 0.000000 5.660350 2.052812 7.319220 3.755712 7.027164 4.297555 5.714017 6.667240 6.326433 6.146046 8.205766 6.635500 3.290521 8.419076 9.353251 9.712551 10.528965 10.697353 5.586091 1.102654 4.705248 2.197399 6.493755 7.644735 6.359650 5.981112 7.398488 5.730683 7.229919 6.111343 4.291625 7.729988 9.461514 10.058865 11.429196 11.700544 5.511757 6.631496 0.000000 6.052755 2.117318 7.715011 2.417220 6.894981 3.873879 5.030599 6.295862 5.452102 5.201351 7.955884 6.864370 2.562923 8.221768 8.973315 9.427040 10.083949 10.295265 6.407056 1.104343 5.735438 2.185980 6.297133 7.122675 5.701960 4.864982 6.454568 4.531402 6.211220 5.353258 4.297163 7.667463 9.058877 9.814771 10.918090 11.258697 6.402969 7.476285 1.808108 0.000000 3.445509 4.456203 4.135945 6.605374 5.457669 5.057980 6.225010 6.016013 6.984907 7.348180 6.549671 4.210211 5.401231 6.631090 7.797371 7.926901 8.927412 8.991977 2.165401 5.296840 1.106234 5.612181 5.674189 7.076354 6.494167 7.405054 7.894510 7.700048 8.251532 7.170065 4.142275 5.861929 8.019804 8.233038 9.886461 9.990746 2.533132 2.556292 5.006116 6.296699 0.000000 2.730574 2.694274 4.023321 4.814896 4.580269 3.416315 4.725682 4.856174 5.485414 5.802426 5.778707 3.644202 3.617519 5.956569 7.041508 7.322494 8.229266 8.358694 2.189062 3.695465 1.104304 4.151060 4.617369 5.956723 5.119327 5.779588 6.472859 6.032234 6.766581 5.717657 2.619554 5.221839 7.241664 7.705091 9.189463 9.394099 2.563280 3.112010 3.619870 4.643856 1.792507 0.000000 2.809487 4.110155 2.870316 5.859353 4.231156 4.238292 5.224921 5.039625 5.686691 6.575097 5.123276 3.057015 4.715631 4.996356 6.467262 6.259614 7.487009 7.405847 2.178972 5.116693 1.103029 5.160943 5.010517 6.071684 5.020937 6.166392 6.559861 6.959771 7.377870 6.642188 3.434929 4.144025 6.868907 6.507057 8.505277 8.377962 3.109893 2.506840 5.200158 6.089614 1.787466 1.798607 0.000000 5.729381 2.726938 6.609916 4.045160 6.658099 4.519141 5.807989 6.743595 5.868719 6.716994 7.518051 6.229727 3.639982 7.301474 8.819352 8.437897 9.775613 9.612257 5.688386 2.185232 4.443118 1.104203 6.915753 7.728898 5.512074 5.522057 6.957498 6.379760 7.678490 7.032318 4.539803 6.427184 9.219500 8.534666 10.781966 10.513266 6.088504 6.541006 2.554948 3.105106 4.840708 3.579058 4.370235 0.000000 6.155793 2.794943 7.099447 2.878907 6.573227 4.159507 5.183369 6.422817 4.974574 5.897014 7.306886 6.523864 3.033757 7.142842 8.475198 8.179874 9.358682 9.232217 6.526845 2.178073 5.552710 1.103025 6.768108 7.259517 4.808756 4.348133 6.003218 5.355259 6.763366 6.407437 4.582734 6.423370 8.859548 8.320459 10.300618 10.089933 6.925882 7.430059 3.107526 2.505744 6.187730 4.637669 5.440220 1.796488 0.000000 7.123757 3.444494 8.237529 4.142246 7.968855 5.401595 6.618418 7.795883 6.640492 7.204403 8.840043 7.716620 4.199946 8.702505 10.050237 9.796293 11.004417 10.895397 7.185054 2.174402 6.042361 1.106330 7.956318 8.703934 6.505104 6.033084 7.693284 6.611683 8.161041 7.527282 5.651375 7.909975 10.380888 9.910299 11.958885 11.774819 7.425969 8.123189 2.539638 2.550743 6.402169 5.065102 6.099141 1.791396 1.789858 0.000000 0.4010310 0.1726532 0.1483054 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= 256 256 256 256 256 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 16290 NPrTT= 82344 LenC2= 14329 LenP2D= 44449. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 8.81D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 254 255 256 257 258 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1032.66464668133 -1032.58126347606 0.083383205274 -1032.99807567579 -0.416812199732 -1032.98915964811 0.008916027681 -1033.14142884614 -0.152269198030 -1033.20348609692 -0.062057250776 -1033.20386115828 -0.000375061361 -1033.20421596241 -0.000354804135 -1033.20424032571 -0.000024363293 -1033.20439831587 -0.000157990168 -1033.20439830068 0.000000015194 -1033.20439890889 -0.000000608206 -1033.20439913326 -0.000000224373 -1033.20439918587 -0.000000052614 -1033.20439918913 -0.000000003258 -1033.20439918925 -0.000000000120 -1033.20439918931 -0.000000000062 -1033.20439918933 -0.000000000020 -1033.20439919 18 1.029057365455e+03 -6.312383428382e+03 2.299818958762e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644831. IVT= 237330 IEndB= 237330 NGot= 939524096 MDV= 289611686 LenX= 289611686 LenY= 289539421 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.83859565e-01 -2.30800777e-01 -4.72493091e-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 46 8 8 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 1 1 1 1 -0.004985374 0.008546654 -0.011544695 0.001247870 -0.015772374 -0.004596543 0.019798715 -0.041678771 0.045441526 -0.008073913 0.063695992 0.010800328 -0.003731971 0.001172352 0.000979391 0.002604367 0.005683496 0.001167612 -0.005375461 -0.008249038 -0.005075253 0.002185295 -0.001028896 -0.011369492 -0.000375441 0.007367170 0.009588519 -0.007222627 0.008578050 -0.000759583 -0.010380830 -0.007595505 -0.009940787 -0.003154483 0.041882445 -0.037713044 0.021836794 -0.056604990 -0.017992580 -0.006764731 -0.007230034 0.007184536 -0.001822917 -0.000304106 -0.003821146 0.002455780 -0.002036148 0.008468807 0.006448937 0.007016563 -0.004975856 0.009085346 0.003395646 0.005994512 -0.000302417 -0.006534616 -0.010173599 -0.005560674 -0.005871152 -0.005241240 -0.008263479 0.002884898 0.008758478 0.001664160 0.006427158 0.008976634 0.002644550 0.005912164 0.008250595 -0.009090705 -0.003363781 0.005941063 0.001135526 -0.004492717 0.001485777 -0.001833104 -0.000052635 -0.002340003 0.005325615 0.002380728 -0.002711171 0.000252483 -0.001122201 0.002006500 0.007954355 0.002947687 -0.001295665 -0.000509234 -0.005899877 -0.005267480 0.001029614 0.006780219 -0.000023997 0.001378270 0.002182993 -0.002024461 0.002322911 0.000994267 -0.001489293 0.000335743 -0.000990846 0.003296829 0.002461409 0.002531009 -0.002005967 0.004380236 0.001910369 0.002487478 -0.002646215 -0.006121625 0.004344760 -0.002277518 -0.000137369 -0.000353840 -0.005439063 0.004724539 0.003502980 -0.002461598 -0.000032756 0.002007798 -0.002644591 -0.005640178 -0.000476154 -0.000952286 -0.001306859 -0.002042342 0.003153986 -0.001230872 0.001609153 0.000655226 -0.005901632 0.000400660 -0.000047754 0.001716474 -0.001532507 -0.006440803 0.000468108 0.002072761 0.063695992 0.011690109 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1033.22169578670 -1033.22172472124 -0.000028934548 -1033.22172399477 0.000000726477 -1033.22172497781 -0.000000983041 -1033.22172498446 -0.000000006655 -1033.22172500043 -0.000000015965 -1033.22172500156 -0.000000001133 -1033.22172500156 -0.000000000001 -1033.22172500152 0.000000000043 -1033.22172500 9 1.028158051973e+03 -6.244357939790e+03 2.266442762089e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644831. IVT= 237330 IEndB= 237330 NGot= 939524096 MDV= 289611686 LenX= 289611686 LenY= 289539421 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.809738 -18.784282 -18.751017 -18.732334 -14.053307 -14.010218 -10.050462 -10.029577 -9.959947 -9.958732 -9.957351 -9.947144 -9.945049 -9.916255 -9.914939 -9.912430 -9.911378 -9.910979 -9.890410 -9.884447 -9.884082 -9.877629 -1.012232 -0.988169 -0.931385 -0.908806 -0.881405 -0.842855 -0.779435 -0.728451 -0.704944 -0.684826 -0.681518 -0.676876 -0.641715 -0.619293 -0.600925 -0.587008 -0.561494 -0.553389 -0.538743 -0.511596 -0.503004 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22.646337 22.666358 22.673385 22.765571 31.526692 31.552219 41.512703 41.533838 41.562521 41.573033 29.116431 29.116458 29.117067 29.117642 22.045945 22.044249 15.958729 15.959178 15.959930 15.961630 15.956632 15.956773 15.959894 15.954553 15.955898 15.955734 15.956113 15.954474 15.956438 15.956889 15.955844 15.955500 2.401610 2.405502 2.757195 2.756019 1.976898 2.000416 1.538418 1.562628 1.564029 1.592432 1.597203 1.621214 1.561556 1.342675 1.610631 1.622768 1.501758 1.534221 1.586988 1.534398 1.411094 1.564319 1.482721 1.442224 1.365282 1.354087 1.290235 1.422446 1.306068 1.462115 1.313638 1.493867 1.558430 1.445403 1.319522 1.712822 1.424221 1.438777 1.328637 1.371265 1.231259 1.230275 1.155138 1.336600 1.330322 1.290304 1.414935 1.405417 1.358718 1.333527 1.315810 1.572745 1.819575 2.014848 1.772505 1.740145 2.328906 1.857098 2.403058 1.968835 1.751273 1.610400 1.394953 2.274809 2.351125 2.310101 2.087910 1.631862 1.449064 1.334598 1.484512 1.285440 1.386283 1.110592 1.382655 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2.984473 3.104731 2.999284 2.932318 2.813421 2.776059 3.041971 2.701517 2.584169 2.585831 2.612238 2.705053 2.664529 2.672214 2.680236 2.732704 2.733182 2.699446 2.753714 2.751233 2.693035 2.800321 2.926268 2.836984 2.757704 2.845731 2.868001 3.051669 3.214987 2.875934 3.696776 2.944533 3.942884 3.850600 5.081273 5.069496 5.323712 5.321507 57.404449 57.396343 57.397190 57.405671 57.407460 57.414795 57.407065 57.405821 57.380963 57.385446 57.387010 57.395722 57.400841 57.389409 57.387093 57.381829 80.071969 80.071058 105.847420 105.848175 105.841339 105.841499 1.028158051973D+03 PT6758.200S 2018-04-17T12:17:35.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O 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 H H H H -0.338854 -0.320528 -0.235262 -0.268415 -0.257728 -0.469519 0.409162 -0.518233 -0.762004 -0.749605 0.482756 0.258402 0.299185 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0.95760 0.96381 0.96628 0.98325 1.00168 1.01272 1.02313 1.03309 1.04413 1.05476 1.07469 1.08001 1.08106 1.09660 1.10099 1.11171 1.11727 1.12279 1.14180 1.15570 1.17724 1.19878 1.20202 1.21120 1.23551 1.25536 1.26625 1.27750 1.29307 1.31131 1.32013 1.33370 1.38140 1.42988 1.50118 1.53827 1.58726 1.69516 1.69932 1.76242 1.77525 22.29805 22.38275 22.39794 22.49097 22.49914 22.52525 22.53680 22.55524 22.62041 22.62370 22.62619 22.63657 22.64634 22.66636 22.67339 22.76557 31.52669 31.55222 41.51270 41.53384 41.56252 41.57303 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 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6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 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 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13236 0.85938 0.94058 0.90931 1.07849 1.11331 1.23295 0.30148 0.34327 0.44349 1.13238 0.85934 0.94508 0.90311 1.01506 1.14815 1.25449 0.22611 0.38011 0.46062 1.13251 0.85917 0.97287 0.85798 1.19376 1.12304 1.06823 0.39615 0.31322 0.34092 1.13250 0.85922 0.96923 0.85826 1.24774 1.03663 1.10432 0.43202 0.25317 0.41735 1.15913 0.83109 0.80981 0.74952 1.02185 0.97797 1.09180 0.21795 0.12821 0.28648 1.15910 0.83114 0.81617 0.74851 0.96807 1.00614 1.15475 0.12762 0.19103 0.44390 1.17447 0.81399 0.73928 0.45301 0.78413 0.84850 0.88741 0.01083 -0.06018 -0.01590 1.17433 0.81405 0.72898 0.70347 0.91705 0.87009 0.84578 0.17738 0.12331 0.14168 1.17422 0.81425 0.72256 0.72161 0.92520 0.91355 0.87906 0.19959 0.21749 0.15954 1.17424 0.81427 0.72347 0.70944 0.93090 0.90038 0.88103 0.22477 0.19119 0.16631 1.17439 0.81404 0.76312 0.32788 0.81935 0.83144 0.91441 -0.11629 0.15816 -0.17424 1.17450 0.81429 0.79544 0.15849 0.79994 0.86111 0.80920 0.09780 0.11351 0.11393 1.17452 0.81433 0.80098 0.14525 0.83907 0.83733 0.79161 0.07605 0.08471 0.14271 1.17438 0.81404 0.75605 0.52993 0.92041 0.79286 0.90329 0.15467 0.20714 0.08787 1.17436 0.81407 0.75111 0.53853 0.88787 0.80342 0.93124 0.06908 0.22518 0.18859 1.17442 0.81414 0.75598 0.53060 0.88843 0.77742 0.93875 -0.00730 0.20298 0.14696 1.17441 0.81413 0.75533 0.52704 0.90335 0.78284 0.91823 0.11207 0.23027 -0.00016 1.17441 0.81417 0.75504 0.53656 0.91006 0.78269 0.91159 0.13415 0.21324 0.01450 1.17447 0.81418 0.75212 0.60194 0.89982 0.72252 0.94352 0.10593 0.09416 0.13426 1.17444 0.81421 0.74982 0.59873 0.72086 0.96931 0.88284 0.08829 0.17666 0.08061 1.17421 0.81438 0.72528 0.69041 0.90684 0.93187 0.88432 0.18234 0.21930 0.15549 1.17424 0.81439 0.72840 0.67079 0.92533 0.93334 0.85650 0.22228 0.23149 0.10707 0.51055 0.23193 0.51498 0.26674 0.51173 0.25301 0.50649 0.22741 0.51034 0.28094 0.50553 0.22396 0.51060 0.28263 0.51041 0.27903 0.47538 0.14110 0.51310 0.22561 0.51606 0.25093 0.51553 0.25524 0.51580 0.25651 0.51548 0.25341 0.51604 0.26192 0.51028 0.24676 0.51681 0.26939 0.51014 0.25395 0.50692 0.27661 0.50608 0.23675 0.50808 0.24477 0.50904 0.27056 0.50812 0.24206 0.50755 0.28098 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 46 O O 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 H H H H -0.354614 -0.324444 -0.257880 -0.310437 -0.273801 -0.446444 0.364461 -0.496129 -0.727071 -0.716001 0.487735 0.261805 0.293435 -0.340637 -0.383443 -0.222365 -0.217530 -0.246420 -0.242923 -0.255777 -0.684450 -0.663823 0.257522 0.218272 0.235262 0.266104 0.208727 0.270510 0.206766 0.210557 0.383516 0.261290 0.233010 0.229225 0.227693 0.231110 0.222041 0.242965 0.213802 0.235907 0.216471 0.257169 0.247147 0.220406 0.249818 0.211465 0.00000 1.30500959e-01 -2.74715195e-01 -4.95633638e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3317 -0.6983 -1.2598 1.4780 -120.1307 -139.4409 -122.7200 18.9178 -3.1317 1.1815 7.2999 -12.0104 4.7105 18.9178 -3.1317 1.1815 39.2916 -21.6927 48.5869 2.6870 11.3324 37.1334 32.3573 4.7124 -6.0897 -5.4474 -6017.9987 -2388.9770 -1201.7985 240.4439 -103.3567 222.5760 102.5185 -16.4823 49.1114 -1638.2003 -1241.4751 -604.1273 32.6717 -29.3413 21.9788 0 -1033.221725 5.253E-9 1.877E-5 5.4272609,-8.9294018,3.5021409,14.0649265,-2.3283583,0.878449 C01 [X(C16H24N2O4)] 0.130501 -0.2747152 -0.4956336 @ -0.000058095 0.000019099 -0.000019211 -0.000000620 -0.000013358 -0.000024775 0.000000513 0.000031937 0.000002662 -0.000011519 -0.000022190 -0.000023844 -0.000003759 0.000002075 0.000011223 0.000012197 -0.000106998 -0.000025474 0.000031843 0.000049122 -0.000016095 -0.000027141 -0.000041263 0.000029892 0.000008976 -0.000011495 -0.000000726 0.000004212 0.000003606 -0.000000192 0.000002993 -0.000019585 -0.000017615 0.000042280 -0.000007330 -0.000003775 0.000008804 0.000020631 0.000075201 -0.000032704 0.000002183 0.000010622 -0.000016973 -0.000002868 -0.000035899 0.000017523 0.000000699 0.000008270 0.000015275 0.000007536 -0.000004135 0.000012545 -0.000001269 0.000005573 0.000010653 -0.000000204 -0.000012220 -0.000016312 0.000012260 0.000015344 0.000005181 -0.000013110 -0.000029561 -0.000000581 -0.000009377 -0.000004071 0.000011527 0.000015764 0.000015590 0.000011088 0.000009916 -0.000004205 -0.000000007 0.000016298 0.000009602 -0.000000422 -0.000003068 -0.000005810 -0.000004004 -0.000001305 0.000004246 0.000002828 -0.000000938 -0.000008107 -0.000011620 0.000000213 0.000000339 -0.000010159 0.000003999 -0.000022336 0.000007496 0.000048059 0.000011941 0.000010311 0.000003260 -0.000006197 -0.000015697 0.000000754 -0.000000350 0.000008231 0.000000203 0.000002065 0.000003386 0.000005998 -0.000003085 0.000001267 0.000006225 -0.000000408 -0.000012493 -0.000012414 -0.000005796 -0.000003204 0.000008713 -0.000001400 0.000012864 -0.000008200 0.000003654 -0.000003604 0.000003387 0.000003439 -0.000005391 0.000003989 0.000011051 -0.000000977 -0.000005725 0.000031090 -0.000002898 0.000003954 0.000007491 0.000001279 0.000001735 0.000002597 -0.000001678 -0.000004125 -0.000000178 -0.000003414 0.000003203 0.000013576 284.1821999999998 AuxInfo=1/0/N:22,21,9,10,20,19,18,16,17,14,15,8,11,13,12,7,6,5,4,3,2,1/E:(3,4)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,19.1,20.1/rA:46OOO1O1NNCCCCC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s7;s7;s7;s5;s1s3s5;s2s4s6;s11;s11;s14;s15;s16s17;s1;s2;s19;s20;s8;s8;s9;s9;s9;s10;s10;s10;s6;s14;s15;s16;s17;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000294560 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C16H24N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.1821999999998 0 1 AuxInfo=1/0/N:22,21,9,10,20,19,18,16,17,14,15,8,11,13,12,7,6,5,4,3,2,1/E:(3,4)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,19.1,20.1/rA:46OOO1O1NNCCCCC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s7;s7;s7;s5;s1s3s5;s2s4s6;s11;s11;s14;s15;s16s17;s1;s2;s19;s20;s8;s8;s9;s9;s9;s10;s10;s10;s6;s14;s15;s16;s17;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16368.inp" -scrdir="/scratch/" chk=000294560-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000294560 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 16 16 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 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 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 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| 0.000377 0.000054 0.096751 0.025517 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.326891e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1916.5353555404 268 624 268 83 83 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 46 46 46 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 0 284.1821999999998 AuxInfo=1/0/N:22,21,9,10,20,19,18,16,17,14,15,8,11,13,12,7,6,5,4,3,2,1/E:(3,4)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,19.1,20.1/rA:46OOO1O1NNCCCCC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s7;s7;s7;s5;s1s3s5;s2s4s6;s11;s11;s14;s15;s16s17;s1;s2;s19;s20;s8;s8;s9;s9;s9;s10;s10;s10;s6;s14;s15;s16;s17;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.983151 0.000000 2.348270 5.643606 0.000000 5.151277 2.364570 6.599426 0.000000 2.313924 5.040019 2.367487 5.218577 0.000000 2.850999 2.269498 4.463565 2.362471 3.092954 0.000000 3.384979 3.708125 4.624797 2.992977 2.597909 1.488713 0.000000 2.686318 4.662535 3.707265 4.481525 1.490410 2.453812 1.563667 0.000000 4.397307 4.362911 4.998076 3.167061 3.056595 2.498479 1.548796 2.576762 0.000000 4.511892 4.357418 6.019676 3.187744 3.890503 2.490572 1.553461 2.508790 2.544947 0.000000 3.671237 6.201293 2.847833 6.083456 1.452255 4.247092 3.485128 2.541307 3.349317 4.712580 0.000000 1.419741 4.821276 1.254890 5.614618 1.393635 3.366886 3.465082 2.522505 4.066841 4.802546 2.445512 0.000000 3.970642 1.422752 5.550144 1.262262 4.387961 1.367584 2.527888 3.777989 3.100957 3.107943 5.436569 4.568529 0.000000 4.345702 6.501583 2.951117 6.439210 2.488220 4.846540 4.308730 3.713425 3.784843 5.682020 1.416425 3.014585 5.842385 0.000000 4.704271 7.316203 4.008594 6.943021 2.485389 5.193268 4.133706 3.058533 4.001873 5.012438 1.416259 3.595287 6.415314 2.448288 0.000000 5.730197 7.807583 4.152298 7.543738 3.777784 6.140832 5.456953 4.888703 4.702335 6.714634 2.447644 4.367650 7.079579 1.410194 2.820737 0.000000 6.010129 8.494549 4.964760 7.972122 3.778967 6.415598 5.317318 4.413630 4.872626 6.156002 2.451047 4.790887 7.555090 2.824699 1.412359 2.440938 0.000000 6.448108 8.717585 5.031493 8.246525 4.289267 6.828423 5.890530 5.179613 5.181870 6.925285 2.837081 5.109982 7.852839 2.453040 2.451261 1.414396 1.413049 0.000000 1.497554 4.334566 2.755706 6.030183 3.685176 3.941220 4.768412 4.181819 5.738056 5.849056 4.907736 2.466202 4.777021 5.355595 5.991254 6.706762 7.228442 7.544115 0.000000 5.431736 1.487779 6.984147 2.764739 6.466829 3.633987 4.969702 6.078187 5.411064 5.436406 7.550764 6.247248 2.457065 7.726164 8.678598 8.969474 9.797183 9.934019 5.617005 0.000000 2.495324 3.739977 3.335171 5.717499 4.417131 4.037808 5.154295 4.967428 5.888798 6.338576 5.534736 3.238632 4.497890 5.662041 6.798739 6.997587 7.946937 8.040575 1.530910 4.786138 0.000000 6.063911 2.490357 7.169825 3.348479 6.863806 4.357540 5.592586 6.723146 5.647937 6.289406 7.746874 6.622226 3.228440 7.643475 8.963555 8.773218 9.938399 9.859398 6.208488 1.532054 5.128275 0.000000 2.327012 4.615398 3.876467 4.785725 2.118601 2.630395 2.186824 1.103345 3.518496 2.756481 3.371355 2.655641 3.942375 4.571319 3.828139 5.794563 5.231845 6.076437 3.718361 6.063722 4.712574 6.904999 0.000000 3.688314 5.640975 4.416945 5.130654 2.106767 3.384495 2.154679 1.101428 2.843230 2.621183 2.606728 3.346361 4.622789 3.913899 2.578505 4.856314 3.864497 4.844142 5.171340 7.009733 6.036806 7.647389 1.784120 0.000000 4.153400 4.405811 4.322399 3.637046 2.758011 2.747899 2.199322 2.848967 1.102858 3.512969 2.879176 3.594556 3.374476 2.961562 3.814566 3.927814 4.598850 4.652558 5.387581 5.465951 5.404861 5.479662 3.823153 3.274643 0.000000 5.143638 4.184158 5.891385 2.504691 4.091927 2.766239 2.181068 3.527336 1.102506 2.771993 4.419838 4.975369 2.855270 4.705517 5.072164 5.549875 5.856389 6.074362 6.385582 4.975810 6.344267 5.132772 4.346008 3.815047 1.791347 0.000000 5.064096 5.434762 5.454106 4.096395 3.330839 3.457218 2.195722 2.817868 1.105007 2.799416 3.261966 4.562306 4.137781 3.797734 3.531629 4.464579 4.233979 4.658710 6.484447 6.481606 6.789425 6.722869 3.839860 2.644306 1.789432 1.795020 0.000000 5.207716 4.125257 6.766310 2.503096 4.747247 2.723279 2.183895 3.475800 2.807647 1.102447 5.543069 5.577033 2.819765 6.353205 5.930687 7.364276 6.998911 7.655103 6.442473 4.951875 6.719578 5.794524 3.734269 3.668204 3.810203 2.581701 3.189371 0.000000 5.207348 5.421618 6.455875 4.071167 4.158303 3.453644 2.201876 2.798415 2.764849 1.105506 4.699518 5.278515 4.124304 5.732597 4.696900 6.590443 5.710084 6.584839 6.625776 6.482606 7.216297 7.251145 3.200640 2.450748 3.791791 3.078510 2.562660 1.791431 0.000000 4.354564 4.451565 6.148934 3.726455 4.162393 2.767150 2.205796 2.708682 3.514079 1.105670 5.177602 4.895234 3.439130 6.269939 5.446164 7.379509 6.693338 7.569264 5.592344 5.572330 6.235960 6.629595 2.495496 2.886138 4.372199 3.802694 3.800439 1.791741 1.797196 0.000000 1.919810 2.356130 3.769252 3.245406 2.826058 1.028333 2.162206 2.485380 3.246281 3.227471 4.151084 2.702860 2.064329 4.760690 5.191128 6.136932 6.475961 6.884751 2.918379 3.840593 3.122164 4.589462 2.391768 3.556757 3.260324 3.684827 4.149358 3.627146 4.153230 3.250276 0.000000 4.057356 5.919400 2.601257 6.107555 2.708296 4.580036 4.375227 3.985410 3.878141 5.870987 2.176291 2.823071 5.441179 1.093260 3.438041 2.177152 3.917894 3.444016 4.876656 7.071728 4.925645 6.868801 4.761282 4.446301 2.885515 4.671656 4.175097 6.434855 6.109349 6.443955 4.416324 0.000000 4.722809 7.433935 4.453873 7.039719 2.716175 5.229584 4.086230 2.850699 4.268653 4.687831 2.184796 3.851164 6.505143 3.444158 1.095374 3.915606 2.172376 3.438999 6.053987 8.834047 7.035549 9.294575 3.420961 2.118281 4.328928 5.330506 3.760055 5.697165 4.284697 4.960486 5.222006 4.347436 0.000000 6.419043 8.249661 4.681469 8.033823 4.654839 6.791300 6.242776 5.814451 5.363205 7.557422 3.436554 5.068752 7.605252 2.168988 3.916163 1.095455 3.435970 2.180055 7.259018 9.308677 7.362628 8.936907 6.720919 5.868371 4.477163 6.087672 5.208799 8.118676 7.485231 8.267421 6.785896 2.499453 5.010961 0.000000 6.856989 9.381759 5.920797 8.742960 4.655176 7.230767 6.026784 5.093266 5.631697 6.659978 3.439961 5.706121 8.382535 3.920211 2.171965 3.437002 1.095573 2.180141 8.097985 10.693238 8.911807 10.896525 5.840437 4.364170 5.501989 6.584239 4.859538 7.525242 6.066121 7.154353 7.325342 5.013363 2.491155 4.346411 0.000000 7.532209 9.735499 6.022345 9.179185 5.384486 7.871520 6.906699 6.244770 6.097609 7.886561 3.932313 6.179978 8.851796 3.445269 3.444359 2.182676 2.181268 1.095234 8.596323 10.911327 9.060233 10.763258 7.148219 5.848718 5.576445 6.920229 5.501755 8.582191 7.474697 8.565233 7.959037 4.348987 4.342993 2.515971 2.516256 0.000000 2.052728 4.455229 3.744403 6.225666 4.336536 4.209423 5.079958 4.520683 6.253596 5.915645 5.661270 3.289326 4.976908 6.275316 6.618983 7.637405 7.926675 8.380027 1.102058 5.688599 2.199483 6.506519 3.817833 5.473599 6.070177 6.850925 6.994257 6.492234 6.734305 5.463279 3.202211 5.875188 6.516498 8.254937 8.723215 9.448475 0.000000 2.117162 5.387630 2.411339 7.005299 3.901818 4.842758 5.484046 4.659819 6.356572 6.619982 4.922718 2.564152 5.769168 5.299820 5.943219 6.554125 7.090128 7.362277 1.103157 6.660645 2.192282 7.146178 4.243222 5.542220 5.909467 7.106057 7.000212 7.305313 7.290655 6.381081 3.846855 4.868092 6.046264 7.078259 7.940162 8.371792 1.809630 0.000000 5.660351 2.052812 7.319220 3.755712 7.027164 4.297556 5.714017 6.667240 6.326434 6.146045 8.205766 6.635500 3.290521 8.419076 9.353252 9.712552 10.528966 10.697353 5.586091 1.102654 4.705248 2.197398 6.493755 7.644735 6.359650 5.981112 7.398488 5.730683 7.229919 6.111343 4.291626 7.729989 9.461514 10.058866 11.429196 11.700544 5.511757 6.631497 0.000000 6.052755 2.117318 7.715011 2.417220 6.894980 3.873879 5.030599 6.295862 5.452102 5.201350 7.955883 6.864369 2.562923 8.221767 8.973315 9.427040 10.083949 10.295264 6.407056 1.104343 5.735437 2.185980 6.297132 7.122675 5.701959 4.864982 6.454568 4.531402 6.211220 5.353257 4.297163 7.667463 9.058877 9.814772 10.918090 11.258697 6.402968 7.476286 1.808108 0.000000 3.445509 4.456203 4.135945 6.605375 5.457669 5.057980 6.225011 6.016013 6.984907 7.348180 6.549672 4.210211 5.401232 6.631091 7.797371 7.926902 8.927413 8.991977 2.165402 5.296840 1.106235 5.612181 5.674190 7.076354 6.494167 7.405055 7.894511 7.700049 8.251533 7.170064 4.142276 5.861929 8.019804 8.233038 9.886461 9.990746 2.533132 2.556292 5.006117 6.296699 0.000000 2.730574 2.694274 4.023321 4.814897 4.580269 3.416315 4.725683 4.856174 5.485414 5.802426 5.778707 3.644202 3.617519 5.956569 7.041509 7.322494 8.229267 8.358694 2.189062 3.695465 1.104304 4.151059 4.617369 5.956724 5.119327 5.779589 6.472859 6.032235 6.766581 5.717657 2.619555 5.221840 7.241665 7.705091 9.189463 9.394099 2.563279 3.112010 3.619871 4.643856 1.792507 0.000000 2.809487 4.110155 2.870316 5.859354 4.231156 4.238292 5.224921 5.039626 5.686691 6.575097 5.123276 3.057015 4.715632 4.996356 6.467262 6.259614 7.487010 7.405847 2.178972 5.116694 1.103029 5.160943 5.010517 6.071685 5.020937 6.166393 6.559862 6.959772 7.377871 6.642187 3.434929 4.144025 6.868907 6.507058 8.505277 8.377962 3.109893 2.506841 5.200159 6.089614 1.787467 1.798607 0.000000 5.729381 2.726938 6.609915 4.045160 6.658099 4.519141 5.807989 6.743595 5.868718 6.716994 7.518050 6.229726 3.639983 7.301473 8.819352 8.437897 9.775613 9.612256 5.688386 2.185233 4.443118 1.104203 6.915753 7.728898 5.512073 5.522057 6.957498 6.379760 7.678491 7.032318 4.539803 6.427183 9.219500 8.534666 10.781966 10.513266 6.088504 6.541006 2.554948 3.105106 4.840708 3.579058 4.370235 0.000000 6.155794 2.794942 7.099447 2.878907 6.573228 4.159508 5.183369 6.422817 4.974574 5.897014 7.306886 6.523864 3.033757 7.142842 8.475199 8.179874 9.358683 9.232217 6.526845 2.178073 5.552710 1.103026 6.768108 7.259517 4.808756 4.348133 6.003218 5.355258 6.763366 6.407437 4.582734 6.423370 8.859549 8.320459 10.300618 10.089933 6.925882 7.430060 3.107526 2.505743 6.187730 4.637670 5.440220 1.796488 0.000000 7.123757 3.444494 8.237529 4.142246 7.968855 5.401595 6.618418 7.795883 6.640492 7.204403 8.840044 7.716620 4.199946 8.702505 10.050237 9.796293 11.004418 10.895397 7.185054 2.174402 6.042361 1.106330 7.956318 8.703934 6.505104 6.033085 7.693285 6.611683 8.161042 7.527283 5.651376 7.909975 10.380889 9.910299 11.958885 11.774819 7.425969 8.123190 2.539638 2.550743 6.402169 5.065102 6.099142 1.791396 1.789858 0.000000 C16H24N2O4 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 0 284.1821999999998 AuxInfo=1/0/N:22,21,9,10,20,19,18,16,17,14,15,8,11,13,12,7,6,5,4,3,2,1/E:(3,4)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,19.1,20.1/rA:46OOO1O1NNCCCCC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s7;s7;s7;s5;s1s3s5;s2s4s6;s11;s11;s14;s15;s16s17;s1;s2;s19;s20;s8;s8;s9;s9;s9;s10;s10;s10;s6;s14;s15;s16;s17;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4010310 0.1726532 0.1483054 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= 16290 NPrTT= 82344 LenC2= 14329 LenP2D= 44449. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 8.81D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 261 261 261 261 261 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1032.68519711299 -1032.48442129876 0.200775814237 -1032.97447977981 -0.490058481050 -1033.02835770265 -0.053877922840 -1033.20277056317 -0.174412860523 -1033.22009828153 -0.017327718361 -1033.22130930634 -0.001211024805 -1033.22158085987 -0.000271553530 -1033.22161101376 -0.000030153895 -1033.22168233436 -0.000071320596 -1033.22168233613 -0.000000001773 -1033.22168280673 -0.000000470595 -1033.22168303597 -0.000000229241 -1033.22168307430 -0.000000038333 -1033.22168307840 -0.000000004103 -1033.22168307854 -0.000000000136 -1033.22168307861 -0.000000000074 -1033.22168308 17 1.028158210209e+03 -6.244357727293e+03 2.266442478465e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645279. IVT= 237778 IEndB= 237778 NGot= 939524096 MDV= 289611238 LenX= 289611238 LenY= 289538973 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= 36046 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523364 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659420977. 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.54D-14 1.00D-09 XBig12= 3.10D+02 8.34D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.54D-14 1.00D-09 XBig12= 1.23D+02 2.87D+00. 138 vectors produced by pass 2 Test12= 1.54D-14 1.00D-09 XBig12= 2.75D-01 4.46D-02. 138 vectors produced by pass 3 Test12= 1.54D-14 1.00D-09 XBig12= 7.96D-05 5.20D-04. 79 vectors produced by pass 4 Test12= 1.54D-14 1.00D-09 XBig12= 9.70D-09 1.29D-05. 5 vectors produced by pass 5 Test12= 1.54D-14 1.00D-09 XBig12= 7.61D-13 5.88D-08. 2 vectors produced by pass 6 Test12= 1.54D-14 1.00D-09 XBig12= 3.07D-16 1.32D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 638 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 246.341 28.483 181.148 -8.175 8.705 174.920 376.011 48.558 318.414 -18.475 25.178 323.018 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5135.200S 2018-04-17T12:39:10.000+02:00 -18.80975 -18.78428 -18.75102 -18.73234 -14.05330 -14.01023 -10.05047 -10.02959 -9.95995 -9.95873 -9.95734 -9.94714 -9.94505 -9.91625 -9.91494 -9.91243 -9.91137 -9.91097 -9.89041 -9.88445 -9.88409 -9.87763 -1.01224 -0.98817 -0.93139 -0.90881 -0.88140 -0.84286 -0.77943 -0.72846 -0.70494 -0.68482 -0.68152 -0.67688 -0.64171 -0.61930 -0.60093 -0.58701 -0.56149 -0.55339 -0.53875 -0.51160 -0.50301 -0.48440 -0.47633 -0.46625 -0.44525 -0.43463 -0.42216 -0.41537 -0.41097 -0.40322 -0.39993 -0.39552 -0.39190 -0.38931 -0.38138 -0.37344 -0.36937 -0.36184 -0.35478 -0.34716 -0.34353 -0.33854 -0.33412 -0.33314 -0.32749 -0.32639 -0.32169 -0.31687 -0.31436 -0.30674 -0.30420 -0.29929 -0.28348 -0.26064 -0.25362 -0.23754 -0.23469 -0.22811 -0.21482 -0.20890 -0.20344 -0.05086 -0.04427 -0.01072 0.00443 0.03966 0.05702 0.07503 0.07711 0.08362 0.08991 0.09470 0.10160 0.10735 0.11074 0.11640 0.11817 0.12511 0.12700 0.13275 0.13522 0.13898 0.14058 0.14631 0.14880 0.15429 0.16133 0.16480 0.16633 0.17050 0.17549 0.17891 0.18053 0.18830 0.19100 0.19638 0.20027 0.20366 0.20653 0.20972 0.21266 0.21737 0.22356 0.23459 0.24154 0.25030 0.25487 0.25861 0.26027 0.26613 0.27240 0.27455 0.27649 0.28639 0.28719 0.29559 0.29889 0.30591 0.31349 0.31689 0.32019 0.32990 0.33700 0.34519 0.34738 0.35472 0.35642 0.35850 0.37124 0.37390 0.37769 0.38934 0.39266 0.39766 0.40177 0.40657 0.41341 0.41938 0.42161 0.43469 0.43851 0.44561 0.44904 0.46417 0.47313 0.48112 0.48299 0.49307 0.50387 0.51974 0.53005 0.53685 0.54223 0.56070 0.58407 0.60288 0.61610 0.61985 0.62871 0.65045 0.65163 0.66679 0.67415 0.70533 0.71288 0.73608 0.75636 0.77419 0.79533 0.81613 0.82111 0.82566 0.84211 0.85702 0.86707 0.87862 0.88146 0.89617 0.90209 0.90735 0.91654 0.93562 0.94495 0.95758 0.96381 0.96629 0.98326 1.00167 1.01272 1.02313 1.03308 1.04413 1.05477 1.07470 1.08001 1.08105 1.09660 1.10099 1.11169 1.11726 1.12278 1.14179 1.15569 1.17723 1.19878 1.20202 1.21120 1.23550 1.25537 1.26624 1.27750 1.29306 1.31132 1.32011 1.33370 1.38138 1.42986 1.50118 1.53822 1.58726 1.69514 1.69930 1.76238 1.77524 22.29805 22.38274 22.39793 22.49097 22.49914 22.52525 22.53680 22.55524 22.62041 22.62370 22.62619 22.63657 22.64634 22.66636 22.67338 22.76557 31.52669 31.55221 41.51269 41.53384 41.56252 41.57303 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 46 O O 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 H H H H -0.354603 -0.324412 -0.257853 -0.310425 -0.273783 -0.446439 0.364691 -0.496159 -0.727231 -0.716016 0.487836 0.261693 0.293247 -0.340643 -0.383481 -0.222363 -0.217554 -0.246394 -0.242879 -0.255700 -0.684410 -0.663788 0.257551 0.218226 0.235269 0.266116 0.208744 0.270500 0.206778 0.210584 0.383574 0.261274 0.233029 0.229214 0.227694 0.231098 0.222044 0.242942 0.213776 0.235885 0.216455 0.257144 0.247132 0.220394 0.249792 0.211453 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 O O O O N N C C C C C C C C C C C C C C C C -0.354603 -0.324412 -0.257853 -0.310425 -0.273783 -0.062866 0.364691 -0.020383 -0.017103 -0.028154 0.487836 0.261693 0.293247 -0.079369 -0.150453 0.006851 0.010140 -0.015297 0.222107 0.193962 0.036321 0.017852 0.00000 -1.31665511e-01 2.30548732e-01 -5.17194257e-01 2.46340638e+02 2.84825745e+01 1.81148115e+02 -8.17528591e+00 8.70466886e+00 1.74920217e+02 -5.6685 -3.3292 -0.0004 0.0002 0.0007 6.1376 19.4083 33.4320 42.8960 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.3852 33.3263 42.8803 53.9577 56.6821 62.1331 68.7138 84.2810 97.2630 108.1379 121.9020 134.3013 155.1902 185.8111 200.2579 222.1874 229.2367 243.4079 260.7736 274.2105 284.0778 288.2788 308.4423 327.0629 346.9416 378.9864 401.0607 405.4428 409.5761 438.7998 444.3062 467.4798 508.8399 519.0981 607.5583 614.5906 640.4363 660.9296 684.2269 695.7868 707.5918 723.6296 747.0952 765.5746 770.2390 793.3587 799.6879 819.9454 835.4714 841.1195 878.8723 897.6460 910.1408 933.1208 936.3186 967.2762 971.9811 988.4806 991.3611 1002.7060 1016.9483 1021.9072 1032.1683 1046.1983 1080.3801 1094.3254 1099.0407 1104.4507 1152.5480 1154.1577 1169.1906 1173.9989 1176.8447 1189.3832 1206.5482 1223.3386 1252.7391 1277.3218 1279.3286 1282.0872 1320.0299 1347.6883 1357.0227 1360.1554 1372.5220 1373.3793 1383.3156 1386.0162 1393.7909 1397.9648 1440.8415 1446.9190 1454.1319 1454.9844 1458.1801 1460.1810 1467.6081 1471.7585 1481.1051 1483.5908 1485.2139 1490.4866 1498.8149 1516.0128 1594.3222 1608.1426 1648.3414 1664.6976 2981.3570 2987.6132 2988.6073 2994.1764 3023.7310 3034.1291 3037.6494 3075.5288 3082.2861 3082.9376 3086.7714 3092.1541 3092.2537 3101.1528 3104.7230 3107.7869 3112.6530 3118.2184 3128.7559 3137.4188 3149.6577 3163.9954 3177.3659 3420.9301 4.2928 3.1603 3.6304 3.2944 3.8237 3.4813 3.6656 5.7493 5.3136 4.6061 3.5749 4.3640 4.1162 2.2299 2.6629 1.6239 1.0587 1.4111 2.3483 1.1969 4.5416 3.1085 2.4211 3.4565 3.5054 3.0627 3.7750 3.0423 2.7508 3.4137 3.2115 3.4140 3.3253 3.0026 5.2180 6.2362 4.2681 4.4058 3.4742 1.9157 11.1029 1.5226 2.2665 3.8004 2.5096 1.9188 1.2257 1.7288 1.2650 3.2629 2.3146 2.5768 1.4945 1.5296 2.7097 1.3809 2.5455 2.7341 1.7827 1.5471 2.2624 2.2294 2.2184 4.5466 1.9713 2.1499 2.2607 2.7958 1.6658 1.6563 1.8589 1.1164 2.7661 1.1619 2.8560 3.3820 3.1652 2.4958 1.2242 1.1150 1.3490 1.2684 1.2701 1.2762 1.4803 1.4571 5.6219 1.2430 1.2168 1.2236 2.1990 1.1048 1.0802 1.0768 1.1003 1.0486 1.0946 1.0453 1.0599 1.0506 2.2778 1.0530 1.0632 1.4789 6.3657 6.2241 9.6201 8.4127 1.0357 1.0362 1.0359 1.0360 1.0589 1.0590 1.0598 1.1001 1.0989 1.0979 1.1021 1.1011 1.1007 1.1003 1.1028 1.1003 1.1051 1.1073 1.0849 1.0885 1.0939 1.0977 1.0985 1.0799 0.0010 0.0021 0.0039 0.0057 0.0072 0.0079 0.0102 0.0241 0.0296 0.0317 0.0313 0.0464 0.0584 0.0454 0.0629 0.0472 0.0328 0.0493 0.0941 0.0530 0.2159 0.1522 0.1357 0.2178 0.2486 0.2592 0.3578 0.2947 0.2719 0.3873 0.3735 0.4396 0.5073 0.4767 1.1348 1.3878 1.0314 1.1339 0.9583 0.5464 3.2753 0.4697 0.7453 1.3124 0.8772 0.7116 0.4618 0.6848 0.5202 1.3601 1.0534 1.2233 0.7294 0.7847 1.3997 0.7612 1.4169 1.5740 1.0323 0.9165 1.3785 1.3717 1.3925 2.9320 1.3557 1.5169 1.6089 2.0093 1.3037 1.2999 1.4972 0.9065 2.2571 0.9685 2.4496 2.9821 2.9266 2.3992 1.1805 1.0798 1.3850 1.3573 1.3780 1.3911 1.6431 1.6192 6.3384 1.4069 1.3928 1.4089 2.6898 1.3627 1.3457 1.3431 1.3785 1.3173 1.3890 1.3340 1.3699 1.3624 2.9604 1.3783 1.4072 2.0026 9.5335 9.4836 15.4001 13.7358 5.4241 5.4491 5.4512 5.4723 5.7043 5.7440 5.7615 6.1310 6.1512 6.1479 6.1871 6.2027 6.2014 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5.7162 19.3150 16.6083 35.3081 22.2057 3.4362 4.6172 30.4187 27.0726 3.0376 350.1268 8 8 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 1 1 1 1 0.00 0.02 -0.07 -0.06 0.01 0.09 0.02 0.02 -0.05 -0.04 0.00 -0.01 0.01 0.01 -0.03 -0.02 0.01 -0.02 0.00 0.01 -0.08 -0.01 0.02 -0.06 -0.02 -0.07 -0.13 0.03 0.06 -0.12 0.05 0.00 0.02 0.01 0.02 -0.05 -0.04 0.00 0.02 0.10 0.01 0.02 0.03 -0.03 0.07 0.13 0.00 0.07 0.06 -0.04 0.12 0.11 -0.03 0.12 -0.01 0.02 -0.10 -0.09 0.00 0.15 -0.01 0.05 -0.10 -0.18 -0.10 0.15 -0.01 0.03 -0.05 -0.01 0.03 -0.06 -0.06 -0.11 -0.10 -0.02 -0.07 -0.14 0.00 -0.08 -0.18 0.02 0.05 -0.13 0.04 0.07 -0.18 0.06 0.11 -0.09 -0.02 0.01 -0.01 0.11 0.03 -0.01 -0.01 -0.04 0.07 0.17 0.01 0.08 0.05 -0.06 0.16 0.14 -0.04 0.16 -0.01 0.01 -0.10 -0.02 0.02 -0.11 -0.09 0.04 0.24 -0.04 0.03 0.11 -0.01 0.05 -0.12 -0.01 0.05 -0.08 -0.01 0.08 -0.10 -0.23 -0.13 0.19 -0.17 -0.15 0.06 -0.20 -0.09 0.20 0.02 -0.02 0.00 -0.01 -0.02 -0.06 0.07 -0.04 0.07 -0.04 -0.01 0.05 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