Gaussian 09 GINC-KIMIK2029 CBGUSER 000228427 EM64L-G09RevD.01 6-Jan-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 360.3045999999997 0 1 AuxInfo=1/0/N:26,27,22,24,23,25,18,20,19,21,10,11,8,9,16,17,14,15,12,13,6,7,4,5,2,3,1/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,25.1,26.1/rA:49SO1O1NNN2N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s1;s1;s8;s9;s2s4s10;s3s5s11;;;s6s14;s7s15;s14;s15;s14;s15;s18;s19;s20;s21;s22s24;s23s25;s8;s8;s9;s9;s10;s10;s11;s11;s4;s5;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16464.inp" -scrdir="/scratch/" chk=000228427.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 000228427 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 32 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 3 4 4 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 14 14 14 15 15 15 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 8 9 12 13 6 12 36 7 13 37 16 17 10 28 29 11 30 31 12 32 33 13 34 35 16 18 20 17 19 21 38 39 22 40 23 41 24 42 25 43 26 44 27 45 26 46 27 47 48 49 1.8197 1.8232 1.2102 1.2145 1.3701 1.4199 1.0424 1.3761 1.4211 1.0287 1.3054 1.3039 1.5158 1.1176 1.1051 1.5193 1.1066 1.1071 1.5254 1.114 1.115 1.5214 1.1092 1.1154 1.478 1.4064 1.4052 1.479 1.405 1.4034 1.102 1.1007 1.3965 1.0883 1.3963 1.0888 1.3968 1.0926 1.3976 1.09 1.3989 1.088 1.3997 1.0894 1.3984 1.0886 1.3981 1.0888 1.0875 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A81 8 6 6 12 7 7 13 4 5 1 1 1 10 10 28 1 1 1 11 11 30 8 8 8 12 12 32 9 9 9 13 13 34 2 2 4 3 3 5 16 16 18 17 17 19 6 6 14 7 7 15 14 14 22 15 15 23 14 14 24 15 15 25 18 18 26 19 19 27 20 20 26 21 21 27 22 22 24 23 23 25 1 4 4 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 9 12 36 36 13 37 37 16 17 10 28 29 28 29 29 11 30 31 30 31 31 12 32 33 32 33 33 13 34 35 34 35 35 4 10 10 5 11 11 18 20 20 19 21 21 14 38 38 15 39 39 22 40 40 23 41 41 24 42 42 25 43 43 26 44 44 27 45 45 26 46 46 27 47 47 24 48 48 25 49 49 103.692 117.6868 121.6951 120.444 118.2983 121.2487 119.5589 119.2933 118.8122 111.6082 105.7771 110.3447 110.8716 111.5737 106.3847 106.7825 109.2061 111.1018 111.4543 111.3704 106.9548 110.6401 111.9145 110.0896 112.821 106.7018 104.3424 109.9311 110.9502 110.2541 112.9913 107.7411 104.8003 124.2849 122.6841 113.0044 123.253 123.413 113.2855 118.6581 121.7424 119.5995 118.946 120.929 120.1038 118.2361 126.1973 115.5657 118.7407 126.5283 114.7296 120.0077 120.1197 119.8727 119.7073 120.3063 119.9787 120.0189 119.6377 120.3401 119.76 119.9287 120.3113 120.2495 119.8088 119.9415 120.2289 119.8394 119.9293 120.2636 119.7242 120.0115 120.1875 119.7966 120.0158 119.8605 120.0655 120.0736 120.0077 119.8985 120.0911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 9 9 9 8 8 8 12 36 6 6 36 36 13 37 7 7 37 37 4 4 5 5 1 1 1 28 28 28 29 29 29 1 1 1 30 30 30 31 31 31 8 8 32 32 33 33 9 9 34 34 35 35 18 18 20 20 16 16 20 20 16 16 18 18 19 19 21 21 17 17 21 21 17 17 19 19 14 14 40 40 15 15 41 41 14 14 42 42 15 15 43 43 18 18 44 44 19 19 45 45 20 20 46 46 21 21 47 47 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 8 8 8 9 9 9 6 6 12 12 12 12 7 7 13 13 13 13 16 16 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 18 18 18 18 20 20 20 20 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 10 28 29 11 30 31 16 16 2 10 2 10 17 17 3 11 3 11 14 38 15 39 12 32 33 12 32 33 12 32 33 13 34 35 13 34 35 13 34 35 2 4 2 4 2 4 3 5 3 5 3 5 6 38 6 38 22 40 22 40 24 42 24 42 7 39 7 39 23 41 23 41 25 43 25 43 26 44 26 44 27 45 27 45 26 46 26 46 27 47 27 47 24 48 24 48 25 49 25 49 22 48 22 48 23 49 23 49 75.2891 -164.039 -49.3687 -128.8334 110.529 -7.2092 -175.0949 0.1288 9.8338 -168.3275 -165.4525 16.3862 -171.5007 -2.3734 9.123 -168.4168 -160.193 22.2672 -176.8162 2.8254 -175.0327 4.4917 82.2437 -44.5023 -160.0614 -35.4027 -162.1487 82.2922 -153.7881 79.4658 -36.0932 49.2828 -76.4297 167.9223 168.4725 42.76 -72.888 -72.1713 162.1162 46.4682 49.4785 -132.3265 175.7203 -6.0847 -70.2727 107.9223 66.5337 -115.9311 -168.9244 8.6109 -53.641 123.8942 157.2303 -22.4491 -22.6664 157.6541 -179.805 0.2214 0.094 -179.8796 179.9722 0.6354 0.0763 -179.2604 -139.1205 41.3003 42.5537 -137.0256 -178.03 2.9805 0.31 -178.6795 177.6175 -2.4684 -0.6891 179.225 -0.2128 179.6319 179.7609 -0.3944 0.3342 -179.102 179.3271 -0.1091 -0.129 -179.8108 179.2031 -0.4787 0.4255 -179.6897 -179.4882 0.3966 0.1605 179.92 -179.684 0.0755 -0.5988 179.9977 178.837 -0.5666 0.0109 -179.7486 179.6918 -0.0677 0.2164 179.6188 -179.6682 -0.2658 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 249 294 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 49 49 49 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= 22155 NPrTT= 112260 LenC2= 18650 LenP2D= 56831. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 9.25D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 249 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00303 0.00491 0.00605 0.00653 0.00869 0.01078 0.01427 0.01538 0.01573 0.01608 0.01631 0.01727 0.01747 0.01856 0.01965 0.02024 0.02059 0.02072 0.02074 0.02084 0.02095 0.02103 0.02105 0.02106 0.02110 0.02111 0.02114 0.02119 0.02122 0.02128 0.02234 0.02281 0.02625 0.03134 0.03325 0.03598 0.03984 0.04318 0.04880 0.05212 0.05363 0.05487 0.05746 0.05830 0.07446 0.08245 0.09146 0.09611 0.10835 0.11727 0.12832 0.13354 0.14553 0.15600 0.15676 0.15889 0.15996 0.15998 0.15999 0.16000 0.16000 0.16000 0.16001 0.16004 0.16005 0.16100 0.16153 0.16602 0.19014 0.21816 0.21975 0.21997 0.22001 0.22019 0.22046 0.22197 0.22493 0.22842 0.23292 0.23487 0.23546 0.24503 0.24612 0.24784 0.24946 0.25044 0.25130 0.25950 0.26901 0.28087 0.29584 0.30315 0.30723 0.31643 0.31982 0.32099 0.32176 0.32522 0.32729 0.32938 0.32995 0.33114 0.33447 0.33565 0.34159 0.34513 0.34649 0.34886 0.34901 0.34952 0.34971 0.34974 0.34996 0.35031 0.35054 0.35110 0.36645 0.40879 0.41344 0.41452 0.41603 0.41654 0.41834 0.42689 0.42938 0.44899 0.45050 0.45333 0.45453 0.45815 0.45904 0.46176 0.48343 0.50653 0.51109 0.65579 0.65938 0.87789 0.97643 1.01254 4.31630 RFO step: Lambda=-3.09678776D-07. 1 2 3 0.00236193 0.00000285 0.00000000 0.00000093 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 3.58943 3.59217 2.38181 2.39191 2.61298 2.64571 1.96741 2.63184 2.62662 1.94994 2.49266 2.49281 2.90817 2.08494 2.08475 2.91005 2.08294 2.08169 2.90452 2.08763 2.09608 2.90066 2.09169 2.09531 2.77780 2.68890 2.69355 2.76861 2.68963 2.68993 2.09333 2.09997 2.66852 2.07452 2.66534 2.07428 2.66021 2.06871 2.65928 2.06567 2.67297 2.07104 2.67327 2.07001 2.68064 2.07103 2.67899 2.06970 2.07086 2.07046 1.74227 2.10204 2.10511 2.06970 2.13867 2.08759 2.05464 2.03732 2.01159 1.99294 1.82681 1.87260 1.92460 1.94211 1.89931 1.92378 1.90491 1.88089 1.93255 1.91268 1.90822 1.97881 1.94510 1.87982 1.94515 1.84103 1.86603 1.94067 1.92409 1.89946 1.94202 1.88576 1.86955 2.18034 2.12514 1.97644 2.16599 2.13591 1.98124 2.08276 2.12473 2.07567 2.07304 2.12916 2.08091 2.10240 2.13607 2.04446 2.13911 2.12046 2.02360 2.10543 2.08543 2.09228 2.10179 2.08875 2.09265 2.09891 2.06537 2.11890 2.09798 2.07735 2.10767 2.09556 2.09158 2.09603 2.09350 2.09344 2.09623 2.10300 2.08924 2.09094 2.09864 2.08394 2.10057 2.08779 2.09776 2.09762 2.09352 2.09492 2.09473 1.15603 -3.02098 -1.00483 -2.45597 1.70120 -0.36936 3.13036 -0.13365 0.14539 -2.94279 -2.87624 0.31876 3.13964 -0.07609 -0.04513 3.10727 -3.11391 0.03848 -3.08865 0.02807 3.10592 -0.02878 1.34992 -0.86165 -2.90320 -0.70090 -2.91248 1.32916 -2.81026 1.26135 -0.78020 1.04798 -1.11438 3.12316 -3.12565 0.99518 -1.05047 -1.01924 3.10159 1.05594 1.00594 -2.18715 -3.06570 0.02439 -1.04685 2.04324 0.80869 -2.34349 2.96082 -0.19137 -1.27468 1.85632 3.04793 -0.07005 -0.08543 3.07977 -3.12978 0.00164 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0.00016 0.00015 0.00005 0.00004 -0.00013 -0.00013 -0.00002 -0.00002 -0.00030 -0.00022 -0.00035 -0.00027 0.00000 -0.00004 0.00005 0.00001 0.00004 -0.00006 -0.00001 -0.00011 -0.00003 -0.00010 -0.00002 -0.00010 -0.00004 0.00003 -0.00001 0.00006 -0.00003 -0.00004 -0.00003 -0.00003 -0.00004 -0.00011 0.00007 0.00000 -0.00002 -0.00001 0.00005 0.00006 0.00000 0.00006 -0.00007 -0.00001 0.00005 0.00005 0.00005 0.00005 0.00004 -0.00002 0.00011 0.00005 0.00027 0.00004 0.00004 0.00000 0.00031 -0.00003 0.00009 -0.00020 0.00015 0.00004 0.00006 -0.00003 -0.00005 0.00001 0.00002 0.00003 0.00007 -0.00003 0.00019 -0.00004 0.00004 0.00004 0.00003 -0.00004 0.00005 0.00011 -0.00001 0.00005 0.00003 0.00006 0.00001 0.00005 0.00005 -0.00002 0.00009 0.00001 0.00008 0.00000 0.00002 -0.00002 0.00005 -0.00001 -0.00002 0.00001 0.00004 0.00000 0.00012 0.00001 0.00001 0.00001 -0.00025 -0.00005 -0.00016 0.00007 0.00004 0.00000 -0.00001 0.00011 -0.00012 -0.00004 -0.00033 0.00005 -0.00013 0.00037 0.00005 0.00068 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-0.00014 -0.00001 0.00086 -0.00022 0.00064 -0.00031 -0.00034 -0.00010 -0.00014 0.00027 0.00014 0.00006 -0.00007 -0.00092 -0.00081 -0.00093 -0.00082 0.00002 0.00003 0.00003 0.00003 0.00000 -0.00021 -0.00001 -0.00022 0.00006 0.00011 0.00010 0.00015 -0.00002 -0.00003 -0.00002 -0.00004 0.00002 0.00004 0.00016 0.00018 -0.00003 -0.00007 0.00019 0.00015 0.00002 0.00005 -0.00003 0.00000 -0.00001 0.00009 0.00000 0.00010 -0.00006 -0.00009 -0.00008 -0.00011 0.00004 -0.00006 0.00008 -0.00002 0.00008 -0.00011 0.00001 -0.00003 0.00018 0.00002 0.00006 -0.00016 0.00016 0.00001 0.00006 -0.00002 -0.00002 0.00002 0.00001 0.00005 0.00006 -0.00004 0.00012 -0.00003 0.00004 0.00002 0.00002 -0.00001 0.00008 0.00008 0.00000 0.00008 0.00002 0.00005 -0.00001 0.00001 0.00004 -0.00001 0.00007 0.00000 0.00006 0.00000 0.00005 0.00001 0.00004 0.00000 -0.00001 0.00001 0.00003 0.00000 0.00008 0.00000 0.00000 0.00000 -0.00002 -0.00010 -0.00007 0.00006 0.00006 -0.00004 0.00000 0.00017 -0.00013 0.00007 -0.00040 0.00014 -0.00011 0.00024 0.00004 0.00033 -0.00004 -0.00032 0.00011 -0.00004 -0.00004 -0.00007 0.00001 0.00017 -0.00014 0.00019 -0.00015 0.00027 0.00005 -0.00020 -0.00006 -0.00013 0.00003 0.00003 0.00004 -0.00013 0.00022 -0.00003 -0.00022 -0.00003 0.00006 -0.00002 0.00004 -0.00001 -0.00004 0.00004 0.00006 -0.00012 0.00010 0.00005 -0.00015 0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00001 0.00005 -0.00006 0.00004 0.00004 -0.00008 -0.00001 0.00001 0.00000 0.00003 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00003 -0.00005 0.00007 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00089 0.00051 0.00043 0.00080 0.00049 0.00075 0.00039 -0.00061 -0.00185 -0.00073 -0.00086 0.00026 -0.00042 -0.00003 -0.00155 0.00106 -0.00192 0.00069 0.00048 -0.00052 -0.00022 -0.00042 -0.00209 -0.00185 -0.00178 -0.00154 -0.00131 -0.00123 -0.00167 -0.00144 -0.00137 -0.00080 -0.00095 -0.00091 -0.00057 -0.00072 -0.00068 -0.00058 -0.00074 -0.00070 0.00003 -0.00105 -0.00013 -0.00121 -0.00027 -0.00135 0.00165 -0.00090 0.00188 -0.00068 0.00181 -0.00075 -0.00052 0.00043 -0.00062 0.00033 -0.00015 -0.00019 -0.00006 -0.00010 0.00014 0.00000 0.00004 -0.00009 -0.00122 -0.00103 -0.00128 -0.00109 0.00002 -0.00001 0.00008 0.00005 0.00005 -0.00027 -0.00001 -0.00033 0.00003 0.00001 0.00008 0.00005 -0.00006 -0.00001 -0.00003 0.00003 -0.00001 0.00001 0.00013 0.00015 -0.00007 -0.00018 0.00026 0.00015 0.00000 0.00004 0.00002 0.00006 -0.00002 0.00015 -0.00007 0.00009 -0.00001 -0.00005 -0.00003 -0.00007 0.00008 -0.00008 0.00019 0.00003 3.58951 3.59206 2.38183 2.39188 2.61316 2.64573 1.96748 2.63168 2.62679 1.94996 2.49272 2.49280 2.90815 2.08496 2.08476 2.91010 2.08300 2.08165 2.90464 2.08760 2.09612 2.90069 2.09172 2.09529 2.77788 2.68898 2.69355 2.76869 2.68965 2.68998 2.09333 2.09998 2.66857 2.07451 2.66541 2.07428 2.66028 2.06871 2.65932 2.06569 2.67301 2.07104 2.67326 2.07001 2.68067 2.07103 2.67907 2.06970 2.07087 2.07047 1.74226 2.10194 2.10504 2.06976 2.13873 2.08755 2.05465 2.03749 2.01146 1.99300 1.82640 1.87274 1.92448 1.94235 1.89935 1.92410 1.90487 1.88058 1.93266 1.91264 1.90818 1.97874 1.94511 1.88000 1.94502 1.84122 1.86588 1.94094 1.92414 1.89926 1.94196 1.88563 1.86959 2.18037 2.12519 1.97631 2.16621 2.13588 1.98102 2.08272 2.12479 2.07565 2.07309 2.12915 2.08088 2.10244 2.13613 2.04434 2.13921 2.12051 2.02345 2.10544 2.08545 2.09225 2.10180 2.08876 2.09263 2.09892 2.06542 2.11884 2.09802 2.07739 2.10759 2.09556 2.09159 2.09602 2.09353 2.09342 2.09623 2.10301 2.08925 2.09093 2.09861 2.08389 2.10064 2.08779 2.09777 2.09762 2.09350 2.09493 2.09472 1.15691 -3.02047 -1.00440 -2.45517 1.70169 -0.36862 3.13075 -0.13426 0.14354 -2.94352 -2.87710 0.31902 3.13922 -0.07612 -0.04667 3.10833 -3.11584 0.03917 -3.08816 0.02755 3.10570 -0.02920 1.34784 -0.86350 -2.90498 -0.70245 -2.91378 1.32793 -2.81194 1.25991 -0.78157 1.04718 -1.11533 3.12224 -3.12622 0.99445 -1.05116 -1.01982 3.10085 1.05524 1.00597 -2.18821 -3.06583 0.02318 -1.04712 2.04190 0.81034 -2.34440 2.96270 -0.19204 -1.27287 1.85558 3.04742 -0.06963 -0.08605 3.08009 -3.12993 0.00144 0.00377 3.13514 3.13324 -0.00635 -0.00026 -3.13984 3.04442 -0.10352 -0.11026 3.02499 3.13609 -0.00632 0.00721 -3.13520 -3.13144 -0.01049 -0.00299 3.11796 -0.00498 3.13090 -3.13631 -0.00042 -0.00570 3.14072 3.13672 -0.00005 -0.00205 -3.14150 3.13748 -0.00198 -0.00273 3.12935 -3.12332 0.00877 0.00263 3.13999 -3.13324 0.00412 -0.00008 -3.13353 3.13668 0.00322 0.00087 -3.13649 3.14032 0.00297 0.00430 3.13775 -3.12769 0.00576 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000022 0.008396 0.002361 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.609131e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 3 4 4 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 14 14 14 15 15 15 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 8 9 12 13 6 12 36 7 13 37 16 17 10 28 29 11 30 31 12 32 33 13 34 35 16 18 20 17 19 21 38 39 22 40 23 41 24 42 25 43 26 44 27 45 26 46 27 47 48 49 1.8994 1.9009 1.2604 1.2657 1.3827 1.4 1.0411 1.3927 1.3899 1.0319 1.3191 1.3191 1.5389 1.1033 1.1032 1.5399 1.1022 1.1016 1.537 1.1047 1.1092 1.535 1.1069 1.1088 1.4699 1.4229 1.4254 1.4651 1.4233 1.4235 1.1077 1.1113 1.4121 1.0978 1.4104 1.0977 1.4077 1.0947 1.4072 1.0931 1.4145 1.0959 1.4146 1.0954 1.4185 1.0959 1.4177 1.0952 1.0959 1.0956 -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 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 A81 8 6 6 12 7 7 13 4 5 1 1 1 10 10 28 1 1 1 11 11 30 8 8 8 12 12 32 9 9 9 13 13 34 2 2 4 3 3 5 16 16 18 17 17 19 6 6 14 7 7 15 14 14 22 15 15 23 14 14 24 15 15 25 18 18 26 19 19 27 20 20 26 21 21 27 22 22 24 23 23 25 1 4 4 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 9 12 36 36 13 37 37 16 17 10 28 29 28 29 29 11 30 31 30 31 31 12 32 33 32 33 33 13 34 35 34 35 35 4 10 10 5 11 11 18 20 20 19 21 21 14 38 38 15 39 39 22 40 40 23 41 41 24 42 42 25 43 43 26 44 44 27 45 45 26 46 46 27 47 47 24 48 48 25 49 49 99.825 120.438 120.614 118.5851 122.5369 119.6103 117.7224 116.7299 115.2557 114.1869 104.6683 107.2923 110.2712 111.2744 108.8225 110.2242 109.1433 107.7672 110.7272 109.5886 109.3329 113.3773 111.4463 107.7059 111.449 105.483 106.9154 111.1922 110.2423 108.8309 111.2697 108.0462 107.1175 124.9241 121.7617 113.2418 124.102 122.3786 113.5165 119.3331 121.738 118.9272 118.7766 121.9917 119.2276 120.4588 122.3879 117.1388 122.5617 121.4934 115.9438 120.6321 119.4866 119.8788 120.4238 119.6764 119.8998 120.2584 118.3372 121.4042 120.2056 119.0233 120.7607 120.0668 119.839 120.0934 119.9489 119.9452 120.1053 120.4931 119.7049 119.8019 120.2431 119.4009 120.3537 119.6218 120.193 120.1848 119.9496 120.0299 120.019 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 9 9 9 8 8 8 12 36 6 6 36 36 13 37 7 7 37 37 4 4 5 5 1 1 1 28 28 28 29 29 29 1 1 1 30 30 30 31 31 31 8 8 32 32 33 33 9 9 34 34 35 35 18 18 20 20 16 16 20 20 16 16 18 18 19 19 21 21 17 17 21 21 17 17 19 19 14 14 40 40 15 15 41 41 14 14 42 42 15 15 43 43 18 18 44 44 19 19 45 45 20 20 46 46 21 21 47 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 8 8 8 9 9 9 6 6 12 12 12 12 7 7 13 13 13 13 16 16 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 18 18 18 18 20 20 20 20 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 10 28 29 11 30 31 16 16 2 10 2 10 17 17 3 11 3 11 14 38 15 39 12 32 33 12 32 33 12 32 33 13 34 35 13 34 35 13 34 35 2 4 2 4 2 4 3 5 3 5 3 5 6 38 6 38 22 40 22 40 24 42 24 42 7 39 7 39 23 41 23 41 25 43 25 43 26 44 26 44 27 45 27 45 26 46 26 46 27 47 27 47 24 48 24 48 25 49 25 49 22 48 22 48 23 49 23 66.2354 -173.0896 -57.5724 -140.7165 97.4714 -21.163 179.3562 -7.6574 8.3304 -168.6095 -164.7963 18.2638 179.888 -4.3595 -2.5855 178.0334 -178.414 2.2049 -176.9664 1.6083 177.9561 -1.6488 77.3449 -49.3689 -166.3411 -40.1588 -166.8726 76.1552 -161.0162 72.2701 -44.7022 60.0447 -63.8492 178.9436 -179.0865 57.0195 -60.1876 -58.3979 177.7082 60.501 57.6362 -125.3147 -175.6515 1.3976 -59.98 117.0692 46.3345 -134.2723 169.6424 -10.9644 -73.0338 106.3594 174.6338 -4.0137 -4.8949 176.4576 -179.323 0.0937 0.219 179.6357 179.5134 -0.3639 -0.0172 -179.8944 174.5024 -5.8722 -6.2439 173.3815 179.6836 -0.3616 0.4089 -179.6363 -179.4208 -0.5854 -0.1703 178.665 -0.2871 179.387 -179.7015 -0.0274 -0.3229 179.9504 179.7223 -0.0043 -0.1168 -179.9954 179.7566 -0.122 -0.1527 179.3087 -178.9676 0.4938 0.1506 179.9059 -179.5226 0.2327 -0.0035 -179.5466 179.7227 0.1796 0.0506 -179.7047 179.929 0.1737 0.2416 179.7847 -179.2147 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 360.3045999999997 AuxInfo=1/0/N:26,27,22,24,23,25,18,20,19,21,10,11,8,9,16,17,14,15,12,13,6,7,4,5,2,3,1/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,25.1,26.1/rA:49SO1O1NNN2N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s1;s1;s8;s9;s2s4s10;s3s5s11;;;s6s14;s7s15;s14;s15;s14;s15;s18;s19;s20;s21;s22s24;s23s25;s8;s8;s9;s9;s10;s10;s11;s11;s4;s5;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.954019 0.000000 3.466547 4.718288 0.000000 4.061538 2.327373 2.990070 0.000000 3.354626 5.151736 2.321062 3.724541 0.000000 5.210034 2.753018 4.127160 1.370123 4.481362 0.000000 4.398122 5.147121 2.752038 3.388524 1.376055 3.770669 0.000000 1.819720 2.921249 3.870600 3.612968 4.554770 4.797503 5.288358 0.000000 1.823191 5.316109 3.041135 4.854995 3.484260 6.143110 4.708870 2.864614 0.000000 2.764186 2.405211 3.129207 2.456797 4.350150 3.717052 4.773347 1.515833 3.427722 0.000000 2.689246 5.853962 2.413437 4.830904 2.458309 6.006135 3.727307 3.964501 1.519336 4.138383 0.000000 3.415610 1.210186 3.552274 1.419920 4.293659 2.387736 4.334210 2.500928 4.486017 1.525382 4.897749 0.000000 2.900246 5.003302 1.214541 3.561904 1.421065 4.640840 2.401453 3.868913 2.489749 3.572339 1.521367 3.964940 0.000000 7.376368 4.968726 5.829482 3.658742 5.834647 2.390457 4.678151 7.164721 8.229638 6.083177 7.798304 4.775242 6.312641 0.000000 6.461053 6.213506 4.983919 4.584778 3.663882 4.188221 2.396323 7.209970 7.048521 6.600913 6.095524 5.706753 4.796000 3.805265 0.000000 6.050702 4.048894 4.366650 2.309016 4.563638 1.305410 3.527495 5.877049 6.793413 4.762209 6.376357 3.584803 4.893656 1.478021 3.409600 0.000000 5.143037 5.609375 4.038551 4.105140 2.307198 4.126254 1.303913 6.108316 5.709282 5.706032 4.763917 5.023527 3.587612 4.564294 1.479029 3.744149 0.000000 8.494678 6.298576 6.512130 4.759236 6.576735 3.624416 5.305279 8.349338 9.165385 7.186293 8.575760 5.992406 7.057230 1.406371 4.119992 2.481166 5.164389 0.000000 7.132741 6.371562 6.104594 5.114702 4.735934 4.420667 3.564564 7.781156 7.988573 7.230291 7.184959 6.120239 5.910202 3.630167 1.404998 3.697490 2.484556 4.011736 0.000000 7.742457 4.892491 6.769467 4.236697 6.598047 2.872451 5.538587 7.436604 8.845562 6.501519 8.569164 5.042959 7.151538 1.405208 4.551503 2.518830 5.249891 2.429971 3.981592 0.000000 7.299650 7.047521 5.177793 5.112295 4.266935 4.722726 2.953388 7.976389 7.614754 7.188441 6.526586 6.398202 5.185788 3.999492 1.403444 3.683929 2.508173 3.863167 2.433454 5.027818 0.000000 9.753878 7.327759 7.902040 6.025136 7.857636 4.792551 6.560183 9.578844 10.510187 8.442740 9.929294 7.171412 8.414764 2.427454 5.062484 3.767994 6.253552 1.396497 4.651893 2.798890 4.804167 0.000000 8.453856 7.324687 7.181414 6.032627 6.010194 5.128968 4.751156 8.983153 9.281278 8.309165 8.450234 7.120426 7.116775 3.662281 2.422429 4.202163 3.767669 3.630684 1.396318 3.949522 2.800901 3.891649 0.000000 9.108564 6.166790 8.114667 5.623644 7.874444 4.255149 6.748427 8.798188 10.233422 7.871123 9.923181 6.403151 8.493304 2.426849 5.416089 3.792971 6.322324 2.798696 4.623306 1.396804 5.777156 2.420859 4.186528 0.000000 8.598054 7.923199 6.420049 6.036904 5.651801 5.397212 4.316245 9.156917 8.966163 8.278610 7.902960 7.365699 6.533479 4.034560 2.422855 4.197584 3.784470 3.474226 2.801919 5.004846 1.397619 4.078044 2.423063 5.434958 0.000000 10.029936 7.275084 8.614223 6.389885 8.435294 5.048487 7.194487 9.780941 10.994690 8.746072 10.540571 7.350181 9.056299 2.804596 5.640953 4.282265 6.765954 2.423942 4.928387 2.423938 5.684382 1.398922 4.161402 1.398413 5.036115 0.000000 9.112840 8.050570 7.321660 6.449719 6.395889 5.582058 5.055837 9.613591 9.720402 8.789257 8.767412 7.692176 7.387252 3.874207 2.797297 4.436677 4.275672 3.348979 2.424190 4.499041 2.423471 3.561138 1.399676 4.652928 1.398127 4.230028 0.000000 2.380385 2.510619 4.759656 3.890063 5.138430 4.857622 5.763006 1.117571 3.806098 2.180324 4.868723 2.590149 4.698194 7.187990 7.439309 6.040166 6.396104 8.468633 7.817488 7.245767 8.337144 9.607514 9.000889 8.553793 9.458702 9.648548 9.760296 0.000000 2.435373 3.820362 4.459413 4.546121 5.369357 5.769893 6.206124 1.105133 2.960878 2.179678 4.305478 3.431795 4.499691 8.151929 8.231279 6.845992 7.098923 9.304655 8.856459 8.447679 8.937220 10.548248 10.058808 9.804179 10.134578 10.775424 10.648882 1.779626 0.000000 2.424030 6.176777 4.100751 5.921043 4.322061 7.197229 5.626658 3.516718 1.106578 4.345244 2.182377 5.450650 3.458272 9.291195 7.941846 7.868247 6.546756 10.241274 8.863389 9.864737 8.541830 11.578249 10.188560 11.247626 9.914064 12.038836 10.664227 4.346220 3.371722 0.000000 2.450098 5.264262 2.963781 4.769272 4.097335 6.124890 5.165391 2.757732 1.107071 3.055827 2.181702 4.356997 2.857589 8.276780 7.515412 6.814857 6.283371 9.180167 8.485505 8.942408 7.963261 10.543551 9.713335 10.338236 9.266523 11.069387 10.067394 3.836253 2.612909 1.778937 0.000000 2.864487 3.315849 2.173167 2.530927 3.820790 3.892468 4.292027 2.190721 2.963132 1.114012 3.422400 2.210422 2.803782 6.122071 6.310377 4.698888 5.392752 7.075922 7.131364 6.763210 6.734269 8.405605 8.207324 8.145795 7.871722 8.879851 8.543536 3.104991 2.683661 3.982918 2.473437 0.000000 3.726850 2.773158 3.901475 3.077578 5.397219 4.206375 5.750521 2.168448 4.206158 1.115030 5.023471 2.132532 4.520641 6.519135 7.496819 5.278821 6.705300 7.583293 8.097541 6.905817 7.996596 8.799441 9.091193 8.226274 9.007990 9.087104 9.514792 2.677666 2.393199 5.038315 3.601227 1.760601 0.000000 3.039150 6.458338 3.314264 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0.000000 9.855906 6.714925 8.475683 6.334929 8.953833 4.961731 7.853676 9.504173 10.723173 8.521772 10.579424 7.032238 9.172701 3.448150 7.343624 4.696829 8.114245 3.919072 8.145455 2.170665 6.030662 3.441400 7.837383 1.095943 5.608533 2.181432 6.630675 9.290108 10.512413 11.796731 10.445313 8.800696 8.826576 11.053806 11.254495 7.005262 9.750723 5.629062 9.117349 5.016846 9.174850 2.521288 5.569857 4.349596 8.683018 0.000000 9.008315 7.852663 6.925733 6.409542 6.391232 5.394656 5.004813 9.530556 9.454568 8.767840 8.659921 7.569760 7.177311 3.589955 3.442736 4.430764 4.689506 3.064517 3.921695 3.988952 2.166357 3.004886 3.446824 3.935573 1.095239 3.474942 2.185991 9.645905 10.563327 10.507091 9.469357 8.624470 9.527832 8.876594 9.186594 6.453980 6.996620 4.567302 5.609578 3.370800 5.019327 4.781692 2.504033 3.273690 4.354172 4.706287 0.000000 11.167081 8.542637 9.084222 7.542816 9.433418 6.200595 8.174202 11.024967 11.716283 9.930067 11.291285 8.555324 9.779763 3.941644 7.285420 5.411288 8.291971 3.442559 7.923270 3.445265 5.879718 2.181909 7.363870 2.185478 5.104637 1.095854 5.987040 11.009186 12.018647 12.817811 11.419706 9.954251 10.310609 11.775720 11.798767 7.936035 10.246009 5.984165 9.325463 4.348516 9.018936 4.361049 5.604928 2.515119 8.131298 2.514210 4.013905 0.000000 10.491245 9.888541 8.694508 8.567948 7.560495 7.674373 6.228554 11.323843 10.967381 10.782418 9.992311 9.645297 8.641225 6.086428 3.933047 6.807588 5.397651 5.546494 3.438757 6.352009 3.440617 5.288946 2.180128 6.121993 2.182734 5.595469 1.095643 11.398978 12.359952 11.938534 11.179160 10.637762 11.644513 9.961876 10.514641 8.539708 7.878077 6.847529 5.948507 5.703009 4.345205 7.032835 4.349934 5.251232 2.512395 6.661601 2.519268 5.785396 0.000000 0.2114334 0.1114543 0.0803985 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= 306 306 308 308 308 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 22155 NPrTT= 112260 LenC2= 18173 LenP2D= 54336. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 9.46D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 303 303 304 304 304 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1540.70013492069 -1540.49511832842 0.205016592266 -1541.02841951339 -0.533301184963 -1541.11187473154 -0.083455218152 -1541.19614916934 -0.084274437796 -1541.20051524191 -0.004366072570 -1541.20163543745 -0.001120195546 -1541.20173094353 -0.000095506080 -1541.20175031920 -0.000019375671 -1541.20174331764 0.000007001559 -1541.20174945760 -0.000006139958 -1541.20174417122 0.000005286386 -1541.20175460846 -0.000010437243 -1541.20175481654 -0.000000208081 -1541.20175482112 -0.000000004582 -1541.20175482185 -0.000000000730 -1541.20175482197 -0.000000000114 -1541.20175482199 -0.000000000020 -1541.20175482 18 1.535769386406e+03 -8.813631961427e+03 3.135169021460e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333564 IEndB= 333564 NGot= 939524096 MDV= 939311179 LenX= 939311179 LenY= 939207054 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. 8.08416949e-01 2.34165310e+00 -1.11521162e-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 47 48 49 16 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001342676 0.000374493 -0.038334862 -0.014187026 -0.051474114 -0.046248909 -0.023314945 -0.030945958 0.056814635 0.009223978 -0.001742486 -0.000722948 0.007426992 -0.002601574 0.010242207 0.000341328 -0.003081385 -0.004503375 0.001943009 0.000857849 0.004231201 0.008183110 -0.026671493 0.000497056 0.020916468 0.002389393 0.013400958 -0.000225465 -0.001721767 0.018794165 0.007082198 0.019109393 0.008903370 0.004980280 0.056153117 0.049959825 0.012542629 0.044133062 -0.061946164 0.015555582 0.006662578 0.005091460 0.015965845 -0.000338963 -0.006653153 -0.014021484 -0.000622613 0.000276696 -0.015911584 -0.000954193 0.000479068 -0.000015313 0.003124470 0.002554709 -0.000759779 0.000910790 -0.006291051 0.004526037 -0.008465411 -0.007575582 0.002535392 0.002746513 0.009017320 -0.006540718 0.004028971 0.006139882 -0.006790773 -0.003938289 -0.007754727 0.001291125 -0.006775285 -0.007111099 -0.001949680 0.004856068 0.008374703 -0.011300502 -0.000692283 -0.000039195 -0.010263835 0.000932252 -0.000368265 0.000048023 0.005074661 0.006730898 0.000738899 0.002737525 -0.000727655 -0.001960363 0.000550797 0.001626482 -0.004035805 -0.000368317 -0.002446703 -0.001322702 -0.004868648 -0.005350287 -0.001164069 -0.000532475 -0.004612156 -0.003944937 -0.003664608 -0.001059671 -0.002259583 -0.002753277 -0.002465883 0.001891599 -0.003932632 -0.000908497 0.002406118 0.001578884 -0.000028336 0.005497184 -0.000444817 0.003651749 0.007854883 -0.001722182 -0.003299502 0.002288339 0.003316001 0.003715505 0.002315444 -0.001941120 -0.003975098 0.002550011 0.000500883 0.000404128 0.003423585 0.001473778 0.001025379 -0.004066703 0.002371251 0.003151340 -0.002570088 -0.001962252 -0.002326113 -0.001459327 -0.003280278 -0.003663478 -0.001727398 0.002460324 0.003730306 -0.005829375 -0.001099659 -0.000828199 -0.004563929 0.000253029 0.000427869 0.061946164 0.013799748 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1541.23467106909 -1541.23480204901 -0.000130979926 -1541.23480222978 -0.000000180770 -1541.23532407692 -0.000521847137 -1541.23533161935 -0.000007542429 -1541.23532594070 0.000005678653 -1541.23533587414 -0.000009933444 -1541.23533617736 -0.000000303214 -1541.23533618223 -0.000000004873 -1541.23533618310 -0.000000000870 -1541.23533618314 -0.000000000041 -1541.23533618318 -0.000000000044 -1541.23533618 12 1.534550115644e+03 -8.565614137583e+03 3.011711908298e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333564 IEndB= 333564 NGot= 939524096 MDV= 939311179 LenX= 939311179 LenY= 939207054 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. (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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 0.74105 1.22735 0.97779 1.00862 1.07060 0.86940 1.81016 1.78889 1.79585 0.20954 0.21261 0.21205 0.84395 0.57445 0.65748 0.91480 0.35480 0.58014 1.13253 0.85917 0.97728 0.84661 1.30579 1.05023 1.01745 0.43985 0.28706 0.31482 1.13245 0.85927 0.96454 0.86374 1.28836 1.04855 1.06057 0.43475 0.31802 0.32008 1.15924 0.83099 0.83693 0.74053 0.90571 1.04799 1.12762 0.10040 0.25635 0.39686 1.15925 0.83101 0.84052 0.71411 0.91027 1.09534 1.07476 0.11518 0.33716 0.28960 1.15990 0.83011 0.90100 0.77971 0.84333 1.09359 0.92567 -0.04291 0.22648 0.24997 1.15992 0.83007 0.90257 0.78790 0.83738 1.00806 1.00953 -0.01905 0.23174 0.21344 1.17437 0.81422 0.71989 0.77764 0.92006 0.81117 0.89548 0.20602 0.16350 0.18665 1.17434 0.81425 0.71580 0.77255 0.91529 0.85016 0.86960 0.24478 0.10297 0.17508 1.17426 0.81417 0.72585 0.64451 0.85925 0.93641 0.88558 0.09111 0.21082 0.13569 1.17426 0.81418 0.72540 0.64743 0.85341 0.89175 0.93365 0.09604 0.13775 0.23262 1.17456 0.81417 0.79390 0.23376 0.89243 0.80425 0.77518 0.09382 0.06965 0.10696 1.17457 0.81416 0.79479 0.23421 0.90708 0.77534 0.78400 0.06485 0.05898 0.06410 1.17438 0.81397 0.75971 0.40829 0.90424 0.87610 0.81985 -0.13051 -0.12092 0.04902 1.17436 0.81396 0.75825 0.41152 0.89229 0.87127 0.84448 -0.12879 -0.09116 0.01807 1.17435 0.81409 0.76475 0.53618 0.91027 0.87925 0.81487 0.05198 0.21149 0.23545 1.17440 0.81404 0.77020 0.52201 0.93413 0.83076 0.82730 0.09113 0.21253 0.18850 1.17439 0.81405 0.75129 0.55195 0.92142 0.87644 0.81280 0.08035 0.18433 0.22109 1.17440 0.81405 0.75336 0.55494 0.92711 0.85609 0.82309 0.11067 0.17770 0.18840 1.17439 0.81402 0.75391 0.57219 0.93242 0.87094 0.80394 0.08297 0.17057 0.20307 1.17439 0.81392 0.75600 0.57019 0.92205 0.86210 0.82336 0.06297 0.15119 0.19458 1.17441 0.81415 0.75424 0.52419 0.92116 0.87334 0.81229 0.04433 0.13191 0.20159 1.17441 0.81416 0.75587 0.52181 0.91331 0.86238 0.83081 -0.00121 0.15531 0.19779 1.17442 0.81413 0.75509 0.52883 0.91982 0.87568 0.80780 -0.01111 0.15792 0.19727 1.17442 0.81408 0.75712 0.53541 0.92397 0.86232 0.81846 0.03451 0.14384 0.14582 1.17443 0.81417 0.75596 0.52708 0.93672 0.85917 0.80286 0.14897 0.06302 0.16040 1.17444 0.81414 0.75827 0.53212 0.93914 0.84324 0.81204 0.15174 0.07950 0.13539 0.50479 0.20153 0.51108 0.23099 0.51150 0.21958 0.50862 0.22478 0.51207 0.25262 0.50552 0.25466 0.51234 0.26990 0.50562 0.24442 0.47012 0.16246 0.49305 0.21868 0.51077 0.26224 0.51340 0.28646 0.51512 0.25238 0.51543 0.26162 0.51046 0.20536 0.51265 0.21319 0.51617 0.25514 0.51564 0.25367 0.51576 0.25675 0.51280 0.23295 0.51590 0.25549 0.51529 0.25149 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 47 48 49 S O O N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.150487 -0.230783 -0.290335 -0.402620 -0.367195 0.033143 0.038450 -0.668998 -0.634820 -0.477652 -0.506506 0.241313 0.327920 0.445881 0.435747 -0.392671 -0.364996 -0.388097 -0.379813 -0.378426 -0.330751 -0.251600 -0.224651 -0.219855 -0.209934 -0.242794 -0.240022 0.293678 0.257934 0.268919 0.266605 0.235312 0.239827 0.217760 0.249957 0.367425 0.288272 0.226999 0.200145 0.232501 0.222954 0.284179 0.274164 0.228685 0.230683 0.227492 0.254258 0.228612 0.233215 0.00000 6.43700900e-01 3.17089040e+00 6.61349024e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6361 8.0596 0.1681 8.2257 -127.3453 -168.3836 -165.6842 9.6983 9.5445 -12.0634 26.4591 -14.5793 -11.8798 9.6983 9.5445 -12.0634 -82.5107 223.3105 -77.3677 -23.8337 50.5838 17.2549 -37.1252 63.8032 -62.4191 -19.9501 -10008.6645 -5405.0518 -1733.5137 573.0413 285.4864 707.6340 658.7851 17.3772 830.2645 -2436.7960 -2165.7546 -1055.9781 174.7157 147.1244 84.2324 0 -1541.2353362 7.394E-9 2.914E-5 19.6716849,-10.8393443,-8.8323406,7.2104429,7.0960792,-8.9688648 C01 [X(C20H22N4O2S1)] 0.6437009 3.1708904 0.0661349 @ 0.000015783 0.000007028 0.000016932 0.000004013 -0.000017606 0.000038197 0.000017136 0.000085882 0.000045369 0.000023744 0.000022662 0.000039830 -0.000045673 0.000046808 -0.000022904 0.000000284 -0.000037532 -0.000017571 0.000034812 0.000034133 0.000017281 0.000007595 0.000000064 0.000067477 -0.000004622 -0.000003425 -0.000017802 0.000021635 -0.000013758 0.000002175 -0.000050030 0.000042752 0.000029560 -0.000009418 0.000011339 -0.000120174 -0.000000542 -0.000191979 -0.000090722 -0.000012445 -0.000021231 -0.000001191 -0.000035495 0.000016354 -0.000031032 0.000011169 0.000063897 -0.000043568 0.000055306 -0.000031753 0.000004732 -0.000003292 0.000003460 0.000004946 0.000020199 -0.000002741 -0.000000145 0.000025239 -0.000000711 0.000010250 0.000026279 0.000017438 0.000012586 -0.000005346 0.000004016 -0.000008437 -0.000016377 -0.000007770 0.000008296 -0.000014411 -0.000006807 -0.000009733 -0.000041427 -0.000011365 0.000002562 -0.000009144 -0.000007104 0.000000881 -0.000009406 0.000015661 -0.000006385 0.000001457 0.000015288 -0.000021657 0.000000511 0.000005261 -0.000006172 0.000013217 0.000003509 -0.000004021 -0.000002936 0.000004653 -0.000025810 -0.000014118 -0.000018221 0.000009677 0.000000158 -0.000001950 0.000023459 0.000001988 0.000006130 0.000006392 0.000001427 -0.000010217 0.000018477 0.000026246 0.000026246 0.000059313 -0.000006066 0.000012735 0.000012242 -0.000011896 -0.000016606 0.000018679 -0.000019825 0.000006163 0.000004732 -0.000000894 0.000001532 0.000002764 -0.000005285 -0.000000998 -0.000000973 -0.000004159 0.000000977 -0.000007983 0.000004404 -0.000033192 0.000001314 -0.000005082 -0.000002829 0.000002573 0.000000665 -0.000002819 -0.000007022 0.000003716 -0.000003828 -0.000001461 0.000009066 -0.000003354 -0.000004602 0.000000105 -0.000000841 -0.000004115 0.000001734 -0.000005348 -0.000007217 360.3045999999997 AuxInfo=1/0/N:26,27,22,24,23,25,18,20,19,21,10,11,8,9,16,17,14,15,12,13,6,7,4,5,2,3,1/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,25.1,26.1/rA:49SO1O1NNN2N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s1;s1;s8;s9;s2s4s10;s3s5s11;;;s6s14;s7s15;s14;s15;s14;s15;s18;s19;s20;s21;s22s24;s23s25;s8;s8;s9;s9;s10;s10;s11;s11;s4;s5;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000228427 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C20H22N4O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 360.3045999999997 0 1 AuxInfo=1/0/N:26,27,22,24,23,25,18,20,19,21,10,11,8,9,16,17,14,15,12,13,6,7,4,5,2,3,1/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,25.1,26.1/rA:49SO1O1NNN2N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s1;s1;s8;s9;s2s4s10;s3s5s11;;;s6s14;s7s15;s14;s15;s14;s15;s18;s19;s20;s21;s22s24;s23s25;s8;s8;s9;s9;s10;s10;s11;s11;s4;s5;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17821.inp" -scrdir="/scratch/" chk=000228427-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 000228427 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 32 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000516 0.000091 0.064947 0.024708 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.228255e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2478.1167329248 322 748 322 101 101 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 49 49 49 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 0 0 0 360.3045999999997 AuxInfo=1/0/N:26,27,22,24,23,25,18,20,19,21,10,11,8,9,16,17,14,15,12,13,6,7,4,5,2,3,1/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,25.1,26.1/rA:49SO1O1NNN2N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s1;s1;s8;s9;s2s4s10;s3s5s11;;;s6s14;s7s15;s14;s15;s14;s15;s18;s19;s20;s21;s22s24;s23s25;s8;s8;s9;s9;s10;s10;s11;s11;s4;s5;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.162016 0.000000 3.574719 4.816958 0.000000 4.076338 2.359916 2.869371 0.000000 3.904538 5.994514 2.346667 4.371742 0.000000 5.243562 2.831171 3.826256 1.382728 4.974138 0.000000 4.837824 5.996846 2.851892 4.224055 1.392708 4.432764 0.000000 1.899446 3.070089 4.119944 3.611359 5.258463 4.853436 5.966305 0.000000 1.900896 5.361306 2.958835 4.587220 3.639142 5.869499 4.834471 2.907496 0.000000 2.893358 2.447544 3.474763 2.453740 5.150188 3.747661 5.626889 1.538938 3.392197 0.000000 2.829959 6.085205 2.457453 4.823886 2.447587 5.926994 3.772707 4.168987 1.539932 4.382889 0.000000 3.533989 1.260401 3.630621 1.400049 5.070048 2.415273 5.175022 2.570561 4.392285 1.537004 5.041495 0.000000 3.202141 5.418141 1.265742 3.762152 1.389949 4.677423 2.440061 4.312851 2.537022 4.107472 1.534966 4.338114 0.000000 7.373109 5.135549 5.239257 3.670312 5.953926 2.422074 4.924501 7.228667 7.816494 6.105625 7.503309 4.836093 6.035189 0.000000 6.926300 7.459587 5.210569 5.894907 3.676959 5.564239 2.442732 8.044684 7.199110 7.698296 6.123816 6.912293 4.876585 5.113653 0.000000 6.019848 4.142413 3.847954 2.300559 4.839293 1.319057 4.038515 5.876616 6.377769 4.739654 6.138280 3.591623 4.717750 1.469949 4.905278 0.000000 5.734905 6.944547 4.157604 5.350920 2.290734 5.371377 1.319141 7.017660 5.866536 6.806050 4.723491 6.261347 3.591549 5.514537 1.465084 4.905202 0.000000 8.367316 6.492610 5.792387 4.792936 6.361854 3.698795 5.212234 8.365110 8.590329 7.213525 8.073978 6.069756 6.556618 1.422904 5.062792 2.496937 5.661409 0.000000 8.017856 8.715531 6.540135 7.277834 4.769858 6.908610 3.706003 9.262995 8.324664 9.026426 7.181695 8.240420 6.073249 6.303364 1.423293 6.253343 2.485939 6.136727 0.000000 7.928936 5.102240 6.318613 4.273037 6.958991 2.891118 5.942022 7.635869 8.643691 6.586472 8.479256 5.153459 7.067615 1.425368 5.906934 2.529179 6.417713 2.453235 6.971336 0.000000 7.263495 7.007654 5.258053 5.390158 4.318923 4.773452 2.933465 8.077164 7.602212 7.501980 6.681038 6.525411 5.262571 3.863792 1.423451 3.943448 2.526348 3.723665 2.455702 4.641764 0.000000 9.679695 7.571643 7.194318 6.083195 7.624796 4.881633 6.395348 9.658227 9.978142 8.513647 9.443258 7.291300 7.917384 2.462991 5.810891 3.798233 6.654044 1.412122 6.663852 2.832048 4.403093 0.000000 9.222590 9.464971 7.656222 8.082182 6.072610 7.499249 4.897045 10.348281 9.609082 10.020699 8.509398 9.090354 7.321735 6.490016 2.459313 6.750970 3.785949 6.161823 1.410436 7.003495 2.832702 6.387268 0.000000 9.297825 6.416190 7.617810 5.677420 8.122229 4.296708 6.995081 9.029580 10.018177 7.985063 9.785356 6.544051 8.338530 2.456734 6.551362 3.812832 7.300343 2.823130 7.431768 1.407724 5.194350 2.448771 7.195280 0.000000 8.570469 7.917329 6.592637 6.432851 5.721418 5.592667 4.338125 9.298179 8.986916 8.670082 8.087897 7.567672 6.661600 4.162171 2.453990 4.692308 3.807828 3.767839 2.826521 4.690220 1.407230 3.976293 2.452216 4.851393 0.000000 10.100650 7.544193 8.005254 6.458151 8.423917 5.125947 7.200074 9.958537 10.628575 8.857064 10.225678 7.499165 8.720374 2.845797 6.514598 4.315464 7.412565 2.448730 7.294630 2.453676 5.095712 1.414476 6.906509 1.418535 4.525899 0.000000 9.470291 9.109305 7.680998 7.717338 6.472836 6.930544 5.152064 10.366429 9.905498 9.864369 8.909241 8.794964 7.575656 5.560601 2.837414 6.086568 4.302058 5.122086 2.445954 5.978993 2.449422 5.146749 1.414635 5.992941 1.417659 5.596572 0.000000 2.426213 2.705635 4.935644 3.927509 5.857255 4.980046 6.438920 1.103303 3.857804 2.182233 5.041651 2.689971 5.092000 7.370604 8.309918 6.130481 7.385415 8.608662 9.477911 7.577535 8.301669 9.826034 10.496769 8.932579 9.444194 9.974951 10.483819 0.000000 2.463880 3.989494 4.744695 4.534150 5.969130 5.823120 6.813220 1.103203 3.002196 2.194858 4.469046 3.505433 4.907418 8.195768 8.989037 6.816659 7.887191 9.297881 10.199943 8.636986 9.070344 10.612009 11.329323 10.033810 10.320507 10.947792 11.386283 1.794364 0.000000 2.490493 6.204110 4.004521 5.634665 4.503299 6.938056 5.782969 3.432758 1.102244 4.166472 2.188104 5.312638 3.498030 8.916986 8.113286 7.475709 6.731562 9.687024 9.165530 9.729280 8.608284 11.076691 10.488078 11.107823 10.001101 11.730180 10.865833 4.331581 3.203013 0.000000 2.470802 5.048445 2.699436 4.154718 4.075417 5.498591 5.115760 2.738791 1.101583 2.806133 2.173092 3.975561 2.764170 7.482040 7.531961 6.014563 6.284534 8.254056 8.757638 8.337329 7.754123 9.657649 9.982497 9.723323 9.111988 10.324528 10.142432 3.817915 2.752587 1.797881 0.000000 3.023821 3.344570 2.678820 2.506942 4.635034 3.874642 5.193051 2.198172 2.888669 1.104724 3.719433 2.196497 3.434962 6.046905 7.414846 4.607796 6.450253 6.990978 8.767846 6.750032 7.263292 8.351459 9.809543 8.146056 8.489308 8.865273 9.688595 3.099569 2.638292 3.733671 2.083787 0.000000 3.837105 2.716191 4.384741 3.120915 6.217296 4.277052 6.662362 2.153357 4.227435 1.109198 5.328171 2.122010 5.120683 6.598440 8.701944 5.309453 7.860970 7.724622 10.049780 6.985725 8.409926 8.979473 10.998571 8.348942 9.521190 9.260477 10.763071 2.601014 2.410789 4.858004 3.501715 1.778706 0.000000 3.046936 6.659887 3.348212 5.566909 2.512497 6.585865 3.898814 4.708713 2.185419 5.167498 1.106877 5.733274 2.194074 8.093164 6.038311 6.795194 4.584026 8.654419 6.931575 9.016940 6.800337 9.979784 8.308953 10.288872 8.195728 10.732384 8.868259 5.444918 5.019199 2.515091 3.092531 4.649486 6.154738 0.000000 3.814949 6.925113 2.851474 5.493562 3.067974 6.596958 4.337158 4.951795 2.168653 5.030929 1.108788 5.802896 2.154066 8.037579 6.666606 6.681073 5.279987 8.473648 7.699700 9.118848 7.224929 9.849331 9.025503 10.402902 8.621245 10.739258 9.435528 5.913644 5.096192 2.514551 2.499149 4.202366 5.867213 1.782429 0.000000 3.851659 3.254256 1.870831 1.041109 3.641608 2.112357 3.631420 3.685802 3.966387 2.579087 4.016002 2.106861 2.893362 3.994573 5.573356 2.525763 4.871621 4.884410 6.979047 4.865448 5.207545 6.259366 7.886854 6.238784 6.370979 6.840243 7.627202 4.249255 4.514108 5.043096 3.507843 2.190672 3.367339 4.838190 4.583671 0.000000 4.049272 6.663450 3.240558 5.258575 1.031866 5.884525 2.103452 5.655114 3.805609 5.795663 2.531495 5.809865 2.081127 6.875701 3.947854 5.806172 2.484319 7.274309 4.797251 7.820581 4.854029 8.489697 6.177239 8.954711 6.217058 9.262314 6.782966 6.212716 6.298128 4.484040 4.469036 5.333795 6.880635 2.137593 3.152088 4.576175 0.000000 5.905282 4.756007 3.159639 2.552168 4.226351 2.128936 3.467487 5.944054 5.949507 4.810210 5.529209 3.950945 4.067728 2.207570 4.590627 1.107745 4.443669 2.685531 5.979642 3.500359 3.771512 4.095063 6.594310 4.663191 4.685337 4.907820 6.049769 6.378085 6.812526 7.040648 5.572538 4.427855 5.450325 6.230385 5.939276 2.302932 5.236167 0.000000 5.852034 7.612276 4.731640 6.168883 2.513511 6.318401 2.122875 7.351574 5.950819 7.346973 4.728588 6.942287 3.903388 6.606637 2.192236 5.954792 1.111256 6.768718 2.650546 7.464479 3.488813 7.734567 4.058046 8.342360 4.643991 8.471495 4.873931 7.717243 8.156501 6.683808 6.532948 6.994531 8.435542 4.338659 5.270004 5.658390 2.227693 5.487561 0.000000 8.242442 6.843246 5.323534 4.864801 5.907185 4.014938 4.800302 8.353273 8.232399 7.194522 7.591166 6.229551 6.081872 2.183468 4.823658 2.703083 5.305182 1.097786 5.933124 3.448266 3.621070 2.178015 6.081163 3.920903 3.862166 3.442597 5.180738 8.729218 9.230838 9.309171 7.883902 6.808831 7.748592 8.197194 7.871381 4.721925 6.830656 2.421215 6.397922 0.000000 8.061397 9.239491 6.840846 7.857524 4.813347 7.641633 4.007153 9.476403 8.313950 9.390794 7.105579 8.734793 6.185895 7.261358 2.185773 7.073116 2.692398 7.146819 1.097659 7.950657 3.450667 7.734441 2.176620 8.475044 3.924172 8.379808 3.440433 9.711968 10.359932 9.058614 8.860773 9.111171 10.453380 6.701090 7.598598 7.492777 4.607917 6.738990 2.382787 6.884278 0.000000 7.413174 4.253321 6.273633 3.889548 6.978456 2.560085 6.101372 6.986176 8.308847 6.014309 8.315727 4.514817 7.001464 2.170567 6.284419 2.733308 6.640749 3.437037 7.376207 1.094714 5.156132 3.926571 7.515646 2.187714 5.352859 3.454026 6.603898 6.808207 7.992364 9.365272 8.015939 6.341951 6.366444 8.841152 9.038030 4.664169 7.807103 3.826368 7.629885 4.341295 8.287524 0.000000 6.658990 6.131781 4.462009 4.388245 3.975582 3.755908 2.625781 7.290076 6.968327 6.585441 6.168688 5.591625 4.677188 2.959405 2.175067 2.871943 2.745024 2.991115 3.441822 3.903091 1.093107 3.942798 3.925628 4.664154 2.179144 4.688153 3.444829 7.550907 8.277737 8.019348 6.999823 6.335091 7.447023 6.446144 6.713361 4.218212 4.699333 2.689771 3.834773 2.880991 4.347775 4.393523 0.000000 10.484742 8.586376 7.786053 6.967152 8.137494 5.840101 6.884418 10.540143 10.652019 9.381305 10.007969 8.230257 8.480223 3.453394 6.139479 4.671750 7.058605 2.176066 6.868012 3.927972 4.785596 1.095948 6.480698 3.444015 4.216292 2.180919 5.223899 10.769468 11.471424 11.739891 10.331173 9.130481 9.858896 10.535158 10.327579 7.032790 8.979652 4.775470 8.110239 2.504307 7.931196 5.022458 4.472014 0.000000 10.091770 10.465391 8.654744 9.145692 6.945044 8.571428 5.851063 11.294394 10.488075 11.035316 9.352155 10.120073 8.242538 7.545323 3.450883 7.841257 4.659976 7.182649 2.175238 7.998343 3.928099 7.305905 1.095400 8.102201 3.445803 7.771523 2.180738 11.420486 12.266612 11.322147 10.919865 10.832384 12.028826 9.064506 9.853599 8.948298 6.936369 7.687978 4.736807 7.107620 2.504395 8.504827 5.021002 7.327239 0.000000 9.855905 6.714925 8.475683 6.334929 8.953834 4.961731 7.853676 9.504173 10.723173 8.521772 10.579425 7.032239 9.172701 3.448149 7.343624 4.696829 8.114246 3.919073 8.145455 2.170664 6.030663 3.441400 7.837383 1.095944 5.608533 2.181432 6.630674 9.290108 10.512412 11.796731 10.445313 8.800696 8.826576 11.053806 11.254496 7.005262 9.750723 5.629062 9.117350 5.016846 9.174851 2.521289 5.569857 4.349597 8.683019 0.000000 9.008315 7.852664 6.925733 6.409542 6.391232 5.394657 5.004814 9.530557 9.454568 8.767841 8.659921 7.569761 7.177311 3.589956 3.442737 4.430765 4.689507 3.064518 3.921695 3.988953 2.166357 3.004886 3.446824 3.935573 1.095239 3.474942 2.185990 9.645905 10.563327 10.507091 9.469358 8.624470 9.527832 8.876594 9.186595 6.453981 6.996620 4.567302 5.609579 3.370801 5.019327 4.781693 2.504034 3.273690 4.354173 4.706288 0.000000 11.167080 8.542637 9.084221 7.542815 9.433418 6.200595 8.174201 11.024966 11.716283 9.930067 11.291285 8.555324 9.779762 3.941643 7.285420 5.411287 8.291971 3.442559 7.923270 3.445264 5.879718 2.181909 7.363869 2.185478 5.104637 1.095853 5.987039 11.009186 12.018646 12.817811 11.419706 9.954250 10.310608 11.775720 11.798767 7.936034 10.246008 5.984164 9.325463 4.348515 9.018936 4.361049 5.604927 2.515118 8.131298 2.514209 4.013904 0.000000 10.491245 9.888541 8.694508 8.567948 7.560495 7.674374 6.228554 11.323844 10.967381 10.782418 9.992311 9.645297 8.641225 6.086429 3.933048 6.807588 5.397651 5.546494 3.438757 6.352009 3.440617 5.288946 2.180127 6.121993 2.182735 5.595469 1.095643 11.398978 12.359952 11.938534 11.179161 10.637762 11.644513 9.961877 10.514641 8.539709 7.878077 6.847529 5.948508 5.703009 4.345206 7.032836 4.349935 5.251232 2.512395 6.661601 2.519268 5.785396 0.000000 C20H22N4O2S 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 0 0 0 360.3045999999997 AuxInfo=1/0/N:26,27,22,24,23,25,18,20,19,21,10,11,8,9,16,17,14,15,12,13,6,7,4,5,2,3,1/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,25.1,26.1/rA:49SO1O1NNN2N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s1;s1;s8;s9;s2s4s10;s3s5s11;;;s6s14;s7s15;s14;s15;s14;s15;s18;s19;s20;s21;s22s24;s23s25;s8;s8;s9;s9;s10;s10;s11;s11;s4;s5;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2114334 0.1114543 0.0803985 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= 22155 NPrTT= 112260 LenC2= 18173 LenP2D= 54336. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 9.46D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 303 303 304 304 304 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1540.74234364887 -1539.98011156298 0.762232085893 -1540.83362645701 -0.853514894026 -1541.15855397551 -0.324927518498 -1541.18140486746 -0.022850891955 -1541.23259718730 -0.051192319840 -1541.23480443688 -0.002207249584 -1541.23492015178 -0.000115714899 -1541.23504581255 -0.000125660762 -1541.23505564168 -0.000009829133 -1541.23515773830 -0.000102096617 -1541.23516840002 -0.000010661728 -1541.23516059819 0.000007801836 -1541.23517082317 -0.000010224980 -1541.23517118470 -0.000000361532 -1541.23517119036 -0.000000005664 -1541.23517119071 -0.000000000348 -1541.23517119076 -0.000000000050 -1541.23517119075 0.000000000008 -1541.23517119 19 1.534551184199e+03 -8.565615910866e+03 3.011712822551e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 334096 IEndB= 334096 NGot= 939524096 MDV= 939310647 LenX= 939310647 LenY= 939206522 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523280 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= 700000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.23D-14 1.00D-09 XBig12= 1.37D+03 2.32D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.23D-14 1.00D-09 XBig12= 3.87D+02 2.62D+00. 147 vectors produced by pass 2 Test12= 2.23D-14 1.00D-09 XBig12= 1.57D+00 8.45D-02. 147 vectors produced by pass 3 Test12= 2.23D-14 1.00D-09 XBig12= 7.40D-04 1.46D-03. 111 vectors produced by pass 4 Test12= 2.23D-14 1.00D-09 XBig12= 8.58D-08 2.22D-05. 12 vectors produced by pass 5 Test12= 2.23D-14 1.00D-09 XBig12= 9.40D-12 2.53D-07. 3 vectors produced by pass 6 Test12= 2.23D-14 1.00D-09 XBig12= 3.12D-15 5.13D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 714 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 304.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 463.110 -6.133 261.032 13.150 10.131 187.871 865.765 -35.869 477.465 24.553 21.564 399.906 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8492.900S Sat Jan 6 19:47:02 2018 -88.07602 -18.76365 -18.72219 -14.08758 -14.06102 -14.03942 -14.02634 -10.03203 -9.98885 -9.96443 -9.93963 -9.93932 -9.93314 -9.92866 -9.92786 -9.92288 -9.91891 -9.91860 -9.91403 -9.91317 -9.91282 -9.90751 -9.90557 -9.90506 -9.90481 -9.90256 -9.89699 -7.67675 -5.70025 -5.69552 -5.68549 -0.98683 -0.94635 -0.94015 -0.90144 -0.81286 -0.78390 -0.78179 -0.75864 -0.74991 -0.71808 -0.70017 -0.68615 -0.68121 -0.67091 -0.65359 -0.61861 -0.59542 -0.57866 -0.56824 -0.55914 -0.54864 -0.54263 -0.52990 -0.52369 -0.51094 -0.49483 -0.47214 -0.46990 -0.46378 -0.44806 -0.43946 -0.43624 -0.42529 -0.41106 -0.40629 -0.40307 -0.39497 -0.39205 -0.38788 -0.38478 -0.38330 -0.37616 -0.37169 -0.36829 -0.36754 -0.35935 -0.35263 -0.34609 -0.34355 -0.33037 -0.32638 -0.31929 -0.31889 -0.31157 -0.30661 -0.30469 -0.29546 -0.28983 -0.26921 -0.26676 -0.25777 -0.24040 -0.23775 -0.23459 -0.22366 -0.21812 -0.21189 -0.19181 -0.18872 -0.18267 -0.10208 -0.07449 -0.04834 -0.04296 -0.03444 -0.01347 -0.00797 0.00413 0.01552 0.01685 0.02588 0.06295 0.07894 0.08878 0.09415 0.09775 0.09939 0.10406 0.10954 0.11228 0.11539 0.12391 0.12518 0.12991 0.13187 0.13483 0.13651 0.13938 0.14521 0.14833 0.15142 0.15370 0.16415 0.16845 0.17091 0.17624 0.18121 0.18848 0.19197 0.20373 0.21038 0.21623 0.22102 0.22288 0.22654 0.23273 0.23728 0.24373 0.24771 0.25247 0.25712 0.26396 0.27392 0.27628 0.27901 0.28038 0.28911 0.29373 0.29682 0.29852 0.30075 0.31476 0.31692 0.31832 0.32843 0.33230 0.33755 0.34109 0.34422 0.35188 0.35368 0.35818 0.36080 0.36393 0.36593 0.36972 0.37176 0.37550 0.38239 0.38594 0.38905 0.38980 0.39327 0.39667 0.40288 0.40323 0.40857 0.41311 0.41474 0.42046 0.42278 0.42747 0.43636 0.44281 0.45031 0.45175 0.45819 0.46287 0.46908 0.47802 0.48472 0.49360 0.49517 0.50781 0.51899 0.52530 0.53383 0.53762 0.54928 0.56063 0.56578 0.56757 0.59455 0.60073 0.60478 0.60952 0.61973 0.62236 0.63517 0.63792 0.64346 0.64703 0.65469 0.65687 0.66253 0.67424 0.68640 0.68781 0.69896 0.70904 0.71461 0.71647 0.73863 0.75916 0.77273 0.78849 0.79549 0.80757 0.81234 0.85186 0.86230 0.87337 0.89886 0.90393 0.90740 0.91921 0.92648 0.93277 0.94411 0.95497 0.96493 0.98134 0.98802 1.00009 1.00462 1.01781 1.03163 1.03857 1.04882 1.05632 1.06834 1.08217 1.08658 1.09991 1.11443 1.12478 1.12881 1.15039 1.15792 1.16960 1.18149 1.18302 1.21203 1.22439 1.23697 1.27312 1.28184 1.29484 1.30310 1.32951 1.34867 1.38107 1.40708 1.41620 1.49613 1.49888 1.50573 1.55736 1.68986 1.73189 5.15596 5.18229 5.25807 7.41580 22.27691 22.30546 22.38988 22.41355 22.50140 22.52044 22.52827 22.55260 22.56204 22.57024 22.60117 22.60844 22.62322 22.64981 22.66068 22.67346 22.68170 22.69501 22.77635 22.78026 31.41351 31.45978 31.50649 31.55592 41.54372 41.57076 191.65118 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 47 48 49 S O O N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.150403 -0.230788 -0.290394 -0.402673 -0.367190 0.033014 0.038395 -0.669118 -0.634661 -0.477037 -0.506673 0.241238 0.328078 0.445956 0.435941 -0.392357 -0.365006 -0.388156 -0.379847 -0.378424 -0.330794 -0.251558 -0.224642 -0.219937 -0.209966 -0.242735 -0.240044 0.293645 0.257903 0.268913 0.266527 0.235133 0.239776 0.217789 0.249968 0.367382 0.288275 0.226896 0.200115 0.232519 0.222964 0.284135 0.274130 0.228663 0.230667 0.227528 0.254252 0.228565 0.233227 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 S O O N N N N C C C C C C C C C C C C C C C C C C C C 0.150403 -0.230788 -0.290394 -0.035291 -0.078915 0.033014 0.038395 -0.117570 -0.099221 -0.002128 -0.038916 0.241238 0.328078 0.445956 0.435941 -0.165461 -0.164891 -0.155637 -0.156883 -0.094288 -0.056663 -0.022895 0.006025 0.007592 0.044286 -0.014170 -0.006817 0.00000 8.07729533e-02 2.98332313e+00 1.25182749e+00 4.63109649e+02 -6.13311686e+00 2.61032478e+02 1.31501368e+01 1.01312482e+01 1.87870800e+02 -10.5616 -3.3795 -2.4987 -0.0016 -0.0016 -0.0014 8.2937 20.0169 24.5681 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.4932 19.8323 24.5657 34.0736 42.3718 54.8212 62.6445 68.1062 69.6306 73.7978 102.6934 136.9236 142.7727 153.2080 156.4433 196.5097 214.0122 227.3906 238.5676 245.5606 252.3619 259.3842 277.6811 307.2942 317.2457 352.5072 372.3732 403.3925 405.8724 411.7913 420.6530 468.2835 478.4112 511.5209 517.6598 564.0795 577.4846 607.9898 614.2030 614.7632 629.9781 637.1162 638.2194 645.8547 666.7453 691.9681 696.9538 701.2904 770.1821 774.0940 799.2411 832.3705 835.9121 853.9404 861.4590 873.2596 883.8769 921.3391 922.6637 923.8303 946.8427 956.9049 957.8280 967.1922 981.5160 983.5906 985.4729 987.2644 989.3875 1005.5476 1007.7070 1011.6452 1022.2103 1023.1540 1025.8087 1068.7606 1076.1583 1088.3449 1097.7838 1135.4065 1141.8333 1170.7975 1174.8351 1176.9030 1183.5498 1184.7506 1191.4387 1221.9560 1229.0950 1246.1755 1251.3808 1279.6000 1290.7142 1316.0967 1317.5100 1344.7846 1348.3649 1353.2487 1356.1214 1387.9639 1392.1354 1433.4791 1435.3921 1435.9709 1438.1662 1445.3078 1451.6267 1481.6477 1482.1362 1517.7034 1544.0464 1566.0172 1568.5996 1592.0192 1594.9048 1611.3735 1611.9624 1624.3088 1644.1008 2954.7318 2981.8497 2984.3299 2995.6064 3025.7355 3032.6241 3042.6087 3049.9049 3100.8251 3109.8058 3113.0309 3116.4105 3127.1495 3134.9257 3139.9967 3150.2319 3155.6961 3164.1260 3167.5402 3181.6797 3237.1476 3380.8062 6.4703 5.9914 4.4697 4.2702 6.9755 5.4405 4.7380 5.9470 5.4866 6.0457 7.3707 5.1715 8.6436 5.9221 5.0906 4.3014 4.5059 2.8751 2.7828 2.8999 3.6488 5.6574 2.9907 4.4019 4.4854 3.4072 3.0953 2.8269 2.8746 5.4461 5.5152 4.8878 4.8176 3.0340 3.1476 4.2816 4.0894 4.9773 6.4102 6.3369 5.5094 4.1872 2.0118 2.4991 2.6904 3.1675 1.7516 1.8188 1.6686 1.7297 1.4969 3.8592 2.6146 1.2551 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