Gaussian 09 GINC-KIMIK2035 CBGUSER 000247242 EM64L-G09RevD.01 28-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 372.27729999999974 0 1 AuxInfo=1/0/N:27,22,23,24,25,17,18,14,15,26,16,13,19,20,21,9,11,10,12,6,5,7,8,4,2,3,1/E:(2,3,4,5)(6,7)(8,9)(14,15)(17,18)(22,23)(25,26)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,19.2,24.1,25.1,26.1/rA:49SO1O1O1NNNNNN2N2N2C3C3C3C3C3C3C3C3C3CCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s5;;;;;;;s1;s13;s13;s9;s14s16;s15s16;s6s10s11;s7s11s12;s8s10s12;s7;s7;s8;s8;s4s9;s26;s14;s15;s5;s17;s18;s6;s9;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23477.inp" -scrdir="/scratch/" chk=000247242.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 000247242 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 16 14 14 14 14 14 14 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 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 2 2 2 2 2 2 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 1 1 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 22 22 22 23 23 23 24 24 24 25 25 25 26 27 27 27 2 3 5 13 26 6 30 19 33 20 22 23 21 24 25 16 26 34 19 21 19 20 20 21 14 15 17 28 18 29 17 18 31 32 35 36 37 38 39 40 41 42 43 44 45 46 27 47 48 49 1.4506 1.443 1.7672 1.7168 1.2122 1.412 1.0421 1.4229 1.0394 1.3911 1.4838 1.4839 1.3865 1.4839 1.4831 1.425 1.4214 1.0239 1.375 1.3973 1.3755 1.3944 1.3858 1.3876 1.4008 1.4005 1.3915 1.0973 1.3929 1.0969 1.4152 1.4066 1.0864 1.0943 1.1083 1.1014 1.1023 1.1022 1.1012 1.1091 1.1018 1.1034 1.1076 1.1032 1.1026 1.1077 1.5016 1.0988 1.1044 1.0988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A82 A83 A84 2 2 2 3 3 5 1 1 6 5 5 19 20 20 22 21 21 24 16 16 26 19 19 20 1 1 14 13 13 17 13 13 18 9 9 17 14 14 16 15 15 16 6 6 10 7 7 11 8 8 10 7 7 7 35 35 36 7 7 7 38 38 39 8 8 8 41 41 42 8 8 8 44 44 45 4 4 9 26 26 26 47 47 48 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 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 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 27 27 27 3 5 13 5 13 13 6 30 30 19 33 33 22 23 23 24 25 25 26 34 34 21 20 21 14 15 15 17 28 28 18 29 29 17 18 18 16 31 31 16 32 32 10 11 11 11 12 12 10 12 12 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 9 27 27 47 48 49 48 49 49 120.5572 101.7415 109.7836 107.1398 109.405 107.2147 110.9516 115.1973 114.3881 119.2736 110.3217 114.2596 118.5966 118.6075 115.041 118.9527 119.4451 114.8492 126.2348 115.6643 118.0596 115.1323 115.0576 116.4312 120.4093 119.8358 119.7417 120.5709 119.8259 119.6032 120.7462 119.8058 119.4479 117.2244 122.3763 120.3982 119.2763 119.6964 121.0236 119.2475 120.3241 120.427 118.6442 115.3493 125.8796 117.8841 118.223 123.7293 118.1381 118.1098 123.5411 109.9968 109.457 112.597 107.8445 107.6557 109.1638 112.6443 109.4679 110.0212 109.2467 107.5286 107.8007 109.4303 112.2518 110.2769 109.0582 107.8307 107.8791 112.3179 109.2825 110.5434 108.9281 108.1491 107.4874 122.3747 124.1452 113.4801 112.636 109.7827 112.7505 106.667 108.02 106.6339 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 13 13 2 2 3 3 5 5 1 1 30 30 5 5 33 33 22 22 23 23 20 20 20 23 23 23 20 20 20 22 22 22 24 24 25 25 21 21 21 25 25 25 21 21 21 24 24 24 26 26 34 34 16 16 34 34 21 21 19 19 20 20 19 19 21 21 20 20 1 1 15 15 1 1 14 14 13 13 28 28 13 13 29 29 9 9 18 18 9 9 17 17 4 4 4 9 9 9 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 26 26 26 26 26 26 5 5 5 5 5 5 13 13 13 13 13 13 6 6 6 6 19 19 19 19 20 20 20 20 22 22 22 22 22 22 23 23 23 23 23 23 21 21 21 21 24 24 24 24 24 24 25 25 25 25 25 25 16 16 16 16 26 26 26 26 19 19 21 21 19 19 20 20 20 20 21 21 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 27 27 27 27 27 27 6 30 6 30 6 30 14 15 14 15 14 15 19 33 19 33 10 11 10 11 11 12 11 12 35 36 37 35 36 37 38 39 40 38 39 40 10 12 10 12 41 42 43 41 42 43 44 45 46 44 45 46 17 18 17 18 4 27 4 27 6 11 8 12 6 10 7 12 7 11 8 10 17 28 17 28 18 29 18 29 16 31 16 31 16 32 16 32 14 31 14 31 15 32 15 32 47 48 49 47 48 49 152.544 20.5696 -80.0474 147.9782 37.3103 -94.6642 157.5878 -23.7382 23.1984 -158.1276 -92.6663 86.0077 -106.2917 118.4822 26.0952 -109.1309 21.999 -161.8552 155.5761 -28.2781 165.2368 -19.2371 17.4121 -167.0617 44.221 162.5416 -75.8485 -166.8437 -48.5231 73.0869 76.0107 -162.2341 -43.9457 -72.9211 48.8342 167.1225 166.2358 -18.8524 16.4904 -168.5978 160.2943 -78.4784 41.8389 -48.6218 72.6056 -167.0771 81.0775 -157.9184 -39.8139 -69.854 51.1501 169.2546 173.8012 -6.595 -3.801 175.8028 0.27 -179.6708 177.8208 -2.12 173.5253 -2.175 172.5964 -2.0182 -170.5479 5.2769 170.6942 -4.5653 -174.2953 0.9493 -172.0601 2.5559 177.925 -2.0921 -0.7503 179.2326 -177.9465 2.1421 0.7365 -179.175 -0.313 -179.621 179.704 0.396 0.3461 179.9259 -179.7422 -0.1623 -178.9811 0.3174 1.4068 -179.2947 178.9874 -0.5921 -1.4211 178.9995 -117.3379 1.362 120.0934 62.6016 -178.6985 -59.967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 294 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= 18924 LenP2D= 57049. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 4.90D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Using GEDIIS/GDIIS optimizer. local minimum Step number 57 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00059 0.00101 0.00234 0.00273 0.00512 0.00742 0.00805 0.00872 0.01093 0.01185 0.01310 0.01378 0.01576 0.01702 0.01748 0.01800 0.01833 0.01896 0.01937 0.02004 0.02086 0.02118 0.02143 0.02177 0.02284 0.02326 0.02385 0.03178 0.03617 0.03912 0.04399 0.04516 0.05133 0.06225 0.06748 0.07271 0.07309 0.07315 0.07346 0.07379 0.07420 0.07495 0.07533 0.07635 0.07989 0.09404 0.10866 0.11730 0.14120 0.15525 0.15553 0.15753 0.15864 0.15886 0.15894 0.15952 0.15974 0.16000 0.16002 0.16006 0.16031 0.16047 0.16076 0.16145 0.16193 0.16353 0.16437 0.16458 0.16736 0.16981 0.19645 0.21704 0.21982 0.22228 0.22986 0.23335 0.23737 0.24358 0.24711 0.24943 0.25006 0.25077 0.25148 0.25529 0.25864 0.26024 0.26852 0.27755 0.29496 0.31056 0.32177 0.32644 0.32782 0.32865 0.33032 0.33206 0.33281 0.33334 0.33371 0.33403 0.33460 0.33485 0.33533 0.33553 0.33630 0.33846 0.33975 0.33998 0.34127 0.34198 0.34324 0.35124 0.35230 0.35834 0.37285 0.39515 0.40708 0.40804 0.41473 0.41792 0.42906 0.43785 0.44397 0.44513 0.44950 0.45081 0.45709 0.46284 0.47182 0.47355 0.47745 0.49137 0.49868 0.50688 0.52851 0.56055 0.59721 0.61220 0.86436 0.97349 RFO step: Lambda=-1.95875595D-09. 1 2 3 0.00309334 0.00000377 0.00000000 0.00000216 0.00000009 0.00000009 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 A82 A83 A84 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 3.11860 3.09808 4.31448 3.58411 2.39076 2.57512 1.99192 2.67455 1.93239 2.59845 2.77673 2.77724 2.58996 2.77794 2.79009 2.68765 2.64589 1.93210 2.55696 2.61748 2.55839 2.62854 2.59437 2.59670 2.65756 2.65348 2.65879 2.06921 2.66490 2.06906 2.69059 2.68878 2.07398 2.06163 2.07547 2.09249 2.09212 2.09233 2.09271 2.07562 2.09171 2.09152 2.07604 2.08786 2.09312 2.07941 2.88578 2.08605 2.08431 2.08654 2.09552 1.91933 1.86744 1.92505 1.83753 1.79121 1.94336 1.54782 1.83439 2.17385 2.04823 2.05828 2.12078 2.12490 2.03726 2.11916 2.11853 2.04532 2.24756 2.01089 2.02471 1.98650 1.97024 2.03165 2.05782 2.08690 2.13772 2.06415 2.09424 2.12407 2.08270 2.09398 2.10608 2.04329 2.14462 2.09518 2.10325 2.08567 2.09424 2.08332 2.11604 2.08382 1.99987 2.03454 2.24869 2.04700 2.06581 2.17035 2.04470 2.08082 2.15756 1.89983 1.92483 1.92429 1.90857 1.91237 1.89389 1.92398 1.92415 1.90280 1.89225 1.91046 1.91012 1.92210 1.92684 1.90143 1.89254 1.91389 1.90698 1.89868 1.93747 1.92822 1.89473 1.90294 1.90121 2.15705 2.12723 1.99887 1.99226 1.90062 1.90059 1.90064 1.89599 1.86997 1.80250 -0.04256 -2.13070 2.30743 -0.17997 -2.02502 2.63518 -0.46610 0.38723 -2.71405 -1.62778 1.55413 -1.37807 1.68092 0.27273 -2.95147 0.03442 -3.09499 -3.02413 0.12965 -3.12109 0.01349 -0.00408 3.13050 -0.02815 2.06571 -2.12633 3.13685 -1.05248 1.03867 2.11489 -2.07981 0.01739 -1.05017 1.03832 3.13551 -3.07608 0.07992 0.04463 -3.08256 2.12783 -2.06601 0.02811 -0.99372 1.09562 -3.09344 2.46050 -1.73890 0.37223 -0.70112 1.38266 -2.78940 3.11539 -0.04140 -0.03419 3.09221 -0.01772 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0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00003 0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00004 0.00000 -0.00003 -0.00001 0.00003 0.00000 -0.00006 0.00004 0.00037 0.00006 0.00000 -0.00002 0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00005 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00004 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00004 0.00000 0.00004 0.00000 0.00000 -0.00001 0.00001 -0.00009 0.00036 0.00000 0.00006 0.00003 -0.00046 -0.00019 0.00003 -0.00002 -0.00004 0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00019 0.00016 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00004 0.00004 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00006 0.00005 0.00001 -0.00002 0.00001 0.00001 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-0.00002 -0.00003 -0.00007 -0.00004 -0.00007 0.00001 -0.00001 0.00003 0.00001 0.00002 0.00005 0.00000 0.00003 0.00034 0.00037 0.00037 0.00037 0.00041 0.00040 3.11853 3.09812 4.31485 3.58417 2.39075 2.57510 1.99193 2.67459 1.93239 2.59845 2.77674 2.77724 2.58992 2.77794 2.79014 2.68766 2.64590 1.93210 2.55695 2.61748 2.55837 2.62858 2.59437 2.59672 2.65755 2.65348 2.65879 2.06921 2.66491 2.06907 2.69059 2.68877 2.07398 2.06163 2.07547 2.09249 2.09213 2.09233 2.09271 2.07562 2.09170 2.09152 2.07605 2.08783 2.09311 2.07945 2.88579 2.08605 2.08430 2.08655 2.09543 1.91969 1.86744 1.92511 1.83756 1.79076 1.94317 1.54785 1.83437 2.17381 2.04825 2.05828 2.12077 2.12491 2.03726 2.11919 2.11834 2.04547 2.24756 2.01089 2.02471 1.98650 1.97023 2.03163 2.05778 2.08694 2.13773 2.06416 2.09425 2.12406 2.08269 2.09400 2.10608 2.04328 2.14462 2.09519 2.10324 2.08567 2.09425 2.08333 2.11604 2.08382 1.99982 2.03459 2.24870 2.04698 2.06582 2.17036 2.04462 2.08091 2.15756 1.89983 1.92481 1.92431 1.90859 1.91236 1.89389 1.92398 1.92415 1.90280 1.89226 1.91046 1.91011 1.92210 1.92687 1.90142 1.89255 1.91388 1.90696 1.89855 1.93755 1.92828 1.89478 1.90298 1.90111 2.15705 2.12724 1.99887 1.99225 1.90064 1.90058 1.90067 1.89597 1.86996 1.80090 -0.04413 -2.13205 2.30610 -0.18148 -2.02651 2.63550 -0.46594 0.38764 -2.71380 -1.62726 1.55449 -1.37801 1.68072 0.27276 -2.95169 0.03416 -3.09532 -3.02413 0.12957 -3.12102 0.01350 -0.00417 3.13035 -0.02789 2.06596 -2.12608 3.13726 -1.05207 1.03907 2.11526 -2.07943 0.01775 -1.04995 1.03855 3.13573 -3.07584 0.08017 0.04471 -3.08247 2.12804 -2.06576 0.02835 -0.99335 1.09603 -3.09305 2.46376 -1.73561 0.37548 -0.69802 1.38580 -2.78631 3.11514 -0.04167 -0.03438 3.09200 -0.01769 3.11610 3.13188 -0.01752 3.11191 -0.04358 -3.07110 0.05539 3.13210 0.00464 -3.12174 0.02739 3.13354 -0.01567 3.09704 -0.02915 -3.10421 -0.00277 -0.00401 3.09743 3.10450 -0.00627 0.00497 -3.10580 -0.00271 3.13073 -3.10342 0.03001 0.00081 -3.13904 3.11137 -0.02848 3.13519 0.00179 0.00836 -3.12504 -3.13328 0.00661 -0.00734 3.13254 -3.04861 -0.92076 1.11281 0.10063 2.22849 -2.02113 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000002 0.012436 0.003093 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.527594e-08 Optimization completed on the basis of negligible forces. -- 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 1 1 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 22 22 22 23 23 23 24 24 24 25 25 25 26 27 27 27 2 3 5 13 26 6 30 19 33 20 22 23 21 24 25 16 26 34 19 21 19 20 20 21 14 15 17 28 18 29 17 18 31 32 35 36 37 38 39 40 41 42 43 44 45 46 27 47 48 49 1.6503 1.6394 2.2831 1.8966 1.2651 1.3627 1.0541 1.4153 1.0226 1.375 1.4694 1.4697 1.3705 1.47 1.4765 1.4222 1.4001 1.0224 1.3531 1.3851 1.3538 1.391 1.3729 1.3741 1.4063 1.4042 1.407 1.095 1.4102 1.0949 1.4238 1.4228 1.0975 1.091 1.0983 1.1073 1.1071 1.1072 1.1074 1.0984 1.1069 1.1068 1.0986 1.1049 1.1076 1.1004 1.5271 1.1039 1.103 1.1041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A82 A83 A84 2 2 2 3 3 5 1 1 6 5 5 19 20 20 22 21 21 24 16 16 26 19 19 20 1 1 14 13 13 17 13 13 18 9 9 17 14 14 16 15 15 16 6 6 10 7 7 11 8 8 10 7 7 7 35 35 36 7 7 7 38 38 39 8 8 8 41 41 42 8 8 8 44 44 45 4 4 9 26 26 26 47 47 48 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 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 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 27 27 27 3 5 13 5 13 13 6 30 30 19 33 33 22 23 23 24 25 25 26 34 34 21 20 21 14 15 15 17 28 28 18 29 29 17 18 18 16 31 31 16 32 32 10 11 11 11 12 12 10 12 12 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 9 27 27 47 48 49 48 49 49 120.0643 109.9694 106.9964 110.2974 105.2825 102.6289 111.3461 88.6833 105.1028 124.5525 117.3548 117.9309 121.5116 121.748 116.7263 121.419 121.3827 117.188 128.7759 115.2156 116.0072 113.8178 112.8865 116.4047 117.9045 119.5706 122.4824 118.2673 119.9911 121.7001 119.3301 119.9765 120.6695 117.0717 122.8774 120.0452 120.5072 119.5 119.9911 119.3657 121.2401 119.3942 114.5844 116.5707 128.8405 117.2845 118.3622 124.3519 117.1529 119.2224 123.6191 108.8524 110.2849 110.2536 109.3531 109.5707 108.5118 110.2362 110.2456 109.0226 108.4178 109.461 109.4419 110.128 110.4 108.944 108.4344 109.6579 109.2619 108.7861 111.0091 110.4791 108.5599 109.0303 108.9315 123.5901 121.8815 114.5269 114.1481 108.8976 108.8957 108.8988 108.6322 107.1411 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 13 13 2 2 3 3 5 5 1 1 30 30 5 5 33 33 22 22 23 23 20 20 20 23 23 23 20 20 20 22 22 22 24 24 25 25 21 21 21 25 25 25 21 21 21 24 24 24 26 26 34 34 16 16 34 34 21 21 19 19 20 20 19 19 21 21 20 20 1 1 15 15 1 1 14 14 13 13 28 28 13 13 29 29 9 9 18 18 9 9 17 17 4 4 4 9 9 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 26 26 26 26 26 5 5 5 5 5 5 13 13 13 13 13 13 6 6 6 6 19 19 19 19 20 20 20 20 22 22 22 22 22 22 23 23 23 23 23 23 21 21 21 21 24 24 24 24 24 24 25 25 25 25 25 25 16 16 16 16 26 26 26 26 19 19 21 21 19 19 20 20 20 20 21 21 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 27 27 27 27 27 6 30 6 30 6 30 14 15 14 15 14 15 19 33 19 33 10 11 10 11 11 12 11 12 35 36 37 35 36 37 38 39 40 38 39 40 10 12 10 12 41 42 43 41 42 43 44 45 46 44 45 46 17 18 17 18 4 27 4 27 6 11 8 12 6 10 7 12 7 11 8 10 17 28 17 28 18 29 18 29 16 31 16 31 16 32 16 32 14 31 14 31 15 32 15 32 47 48 49 47 48 103.2754 -2.4385 -122.0804 132.2057 -10.3113 -116.0252 150.9845 -26.7055 22.1866 -155.5034 -93.2648 89.0452 -78.9574 96.3096 15.6263 -169.1067 1.9721 -177.3298 -173.2698 7.4282 -178.8251 0.7732 -0.2338 179.3644 -1.6127 118.3563 -121.8297 179.7285 -60.3025 59.5115 121.1744 -119.1643 0.9962 -60.1702 59.4911 179.6515 -176.2462 4.5788 2.5574 -176.6176 121.9155 -118.3737 1.6108 -56.9362 62.7747 -177.2409 140.9764 -99.6314 21.327 -40.1715 79.2207 -159.8208 178.4984 -2.3722 -1.9589 177.1705 -1.0154 178.5397 179.4449 -1.0 178.3103 -2.4913 -175.9642 3.1712 179.4469 0.2618 -178.8602 1.5681 179.5392 -0.8933 177.4457 -1.6727 -177.8476 -0.1491 -0.2293 177.4692 177.8628 -0.3719 0.2828 -177.9518 -0.1535 179.3779 -177.8106 1.7208 0.0484 -179.8497 178.2706 -1.6276 179.6322 0.1031 0.4769 -179.0522 -179.5247 0.3753 -0.4203 179.4797 -174.6918 -52.777 63.7385 5.7446 127.6595 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 372.27729999999974 AuxInfo=1/0/N:27,22,23,24,25,17,18,14,15,26,16,13,19,20,21,9,11,10,12,6,5,7,8,4,2,3,1/E:(2,3,4,5)(6,7)(8,9)(14,15)(17,18)(22,23)(25,26)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,19.2,24.1,25.1,26.1/rA:49SO1O1O1NNNNNN2N2N2C3C3C3C3C3C3C3C3C3CCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s5;;;;;;;s1;s13;s13;s9;s14s16;s15s16;s6s10s11;s7s11s12;s8s10s12;s7;s7;s8;s8;s4s9;s26;s14;s15;s5;s17;s18;s6;s9;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.450627 0.000000 1.442978 2.512943 0.000000 6.790994 7.030263 7.768490 0.000000 1.767161 2.504096 2.589985 7.352141 0.000000 2.626960 3.697339 3.207334 7.036345 1.411959 0.000000 7.032716 7.981635 7.676373 7.049561 6.002911 4.732749 0.000000 5.690700 5.768449 7.011451 4.855411 5.054677 4.792533 4.761335 0.000000 5.935969 6.589778 6.564158 2.309732 6.635582 6.113334 6.430721 5.641160 0.000000 3.690549 4.156970 4.871064 5.532278 2.811330 2.406475 4.163894 2.387934 5.365652 0.000000 4.800304 5.778866 5.440264 6.788643 3.643314 2.364834 2.386151 4.157903 6.001798 2.449414 0.000000 5.969636 6.574847 6.988436 5.540030 5.053360 4.166052 2.383055 2.379277 5.544722 2.453652 2.451711 0.000000 1.716788 2.595677 2.583732 5.202563 2.804634 2.952519 6.359718 5.025165 4.220104 3.319477 4.469312 5.234742 0.000000 2.709996 3.857391 2.954610 5.263577 3.632364 3.316146 6.128910 5.754177 3.701865 4.025649 4.474869 5.463645 1.400779 0.000000 2.702042 2.956259 3.842680 4.136552 3.558497 3.758941 6.477530 4.200180 3.738116 3.138517 4.848921 4.925396 1.400466 2.422786 0.000000 4.512348 5.190819 5.188376 2.915474 5.280289 4.882840 6.106536 5.043269 1.424992 4.332751 5.176442 5.064683 2.796192 2.421826 2.415163 0.000000 4.004847 4.999603 4.335174 4.307844 4.816429 4.307113 6.003068 5.774474 2.424575 4.488951 4.843254 5.392010 2.425142 1.391532 2.803377 1.415208 0.000000 4.001926 4.337244 4.991562 2.802443 4.762730 4.662410 6.363390 4.210093 2.481044 3.707403 5.196130 4.841114 2.428165 2.807584 1.392890 1.406563 2.448617 0.000000 3.594284 4.448688 4.447333 6.325958 2.446025 1.422892 3.604456 3.606576 5.679785 1.375031 1.375484 2.749710 3.402944 3.764893 3.746588 4.623957 4.370828 4.357043 0.000000 5.829510 6.679578 6.616009 6.353114 4.778114 3.617370 1.391067 3.620188 5.860532 2.778085 1.394390 1.385841 5.226669 5.225244 5.284620 5.303509 5.269293 5.330255 2.336858 0.000000 5.012749 5.409197 6.197417 5.107229 4.203686 3.650237 3.627652 1.386545 5.301689 1.397277 2.779064 1.387603 4.366091 4.910919 3.890800 4.583198 5.019041 4.016401 2.339890 2.357527 0.000000 8.272260 9.103897 9.026527 7.317031 7.244555 6.060328 1.483778 4.989525 7.044100 5.069070 3.728641 2.789865 7.509811 7.340703 7.416289 6.936295 7.059217 7.139485 4.807714 2.472352 4.175180 0.000000 7.441091 8.523864 7.848106 8.296703 6.315798 4.963704 1.483938 6.059984 7.385339 5.060795 2.781201 3.726919 6.966541 6.596498 7.345265 6.991307 6.610455 7.366457 4.155931 2.472631 4.827346 2.503516 0.000000 7.049851 7.151036 8.344123 4.690782 6.485362 6.093867 4.999170 1.483870 5.841543 3.735041 5.070208 2.790381 6.186211 6.753324 5.255220 5.596321 6.504644 4.913229 4.810910 4.175632 2.473126 4.808740 6.431819 0.000000 5.239589 4.981477 6.655699 4.730607 4.911812 5.042648 6.077776 1.483065 5.719242 2.798680 5.074029 3.732892 4.677299 5.667521 3.635070 4.979223 5.807464 3.825287 4.172612 4.835575 2.478656 6.434116 7.305880 2.500187 0.000000 6.902038 7.354675 7.699869 1.212174 7.520947 7.056369 6.898993 5.546275 1.421390 5.867756 6.742067 5.764051 5.215504 4.951785 4.410466 2.538789 3.774920 3.021621 6.424862 6.355102 5.522811 7.244361 8.031101 5.431399 5.593813 0.000000 8.297335 8.816784 8.997460 2.401567 8.901427 8.327331 7.585406 6.755998 2.444578 7.192316 7.790005 6.746005 6.590061 6.144541 5.881910 3.817716 4.841925 4.500042 7.656725 7.279029 6.725710 7.766778 8.676087 6.411810 6.937475 1.501606 0.000000 2.865051 4.192432 2.579306 6.306599 3.708912 3.330750 6.387051 6.590707 4.579105 4.633675 4.651190 6.058364 2.166820 1.097266 3.417013 3.418099 2.156127 3.904824 4.075098 5.587630 5.617740 7.708335 6.610261 7.637317 6.576012 5.903706 6.995190 0.000000 2.851291 2.573098 4.173493 4.568798 3.579087 4.084762 6.974516 3.981000 4.631178 3.183965 5.278393 5.170709 2.166032 3.416594 1.096915 3.409438 3.900263 2.155384 4.045461 5.687066 3.943070 7.837077 7.894802 5.122855 3.085397 5.080565 6.580069 4.321857 0.000000 2.403502 2.584320 3.456017 7.401383 1.042088 2.072363 6.136925 4.550737 7.004822 2.567023 3.870142 4.891115 3.349962 4.376498 3.736102 5.681204 5.450132 4.947366 2.601348 4.830291 3.894501 7.244390 6.582222 6.025435 4.311069 7.727627 9.148626 4.619656 3.475012 0.000000 4.857842 5.955950 4.950530 4.839499 5.607787 4.943552 6.161824 6.609501 2.648469 5.325151 5.256791 5.931368 3.406301 2.148167 3.889783 2.183581 1.086437 3.437567 5.026349 5.650172 5.772677 7.216461 6.627788 7.230926 6.777187 4.066002 4.841610 2.471826 4.986653 6.322852 0.000000 4.864413 4.960366 5.957107 2.095499 5.537655 5.497026 6.779679 4.003930 2.736221 4.133169 5.833587 5.025196 3.420212 3.901915 2.162620 2.176024 3.442306 1.094339 5.015931 5.758744 4.162284 7.360435 7.923998 4.481330 3.479545 2.721516 4.207635 4.999145 2.484715 5.553104 4.347044 0.000000 3.315278 4.432356 3.528106 7.961026 2.023205 1.039405 4.812996 5.620348 6.898096 3.276004 2.513247 4.702306 3.825854 3.978107 4.756349 5.716908 4.981509 5.630963 2.078536 3.895242 4.406953 6.208336 4.730122 6.879569 5.982177 7.903042 9.106741 3.730784 5.103751 2.703965 5.461046 6.495808 0.000000 6.418770 7.217882 6.858785 3.197858 7.124696 6.486214 6.582276 6.458172 1.023895 6.013563 6.292879 6.054437 4.729287 3.926375 4.498546 2.083933 2.539146 3.364889 6.128201 6.184374 5.979114 7.227446 7.398334 6.634989 6.646903 2.106627 2.546103 4.619498 5.471485 7.602569 2.318185 3.741744 7.165114 0.000000 8.213994 8.945688 9.083915 6.466281 7.329469 6.240856 2.134135 4.376916 6.455306 4.882920 4.052164 2.453808 7.304257 7.201856 7.017230 6.460489 6.795199 6.597879 4.901864 2.673382 3.784099 1.108267 3.438530 3.956909 5.819762 6.474969 6.974587 7.714426 7.405408 7.268325 7.017945 6.679656 6.562427 6.722811 0.000000 9.068027 9.983755 9.724165 7.831436 8.102788 6.846467 2.122092 6.004980 7.417224 6.039653 4.506613 3.803093 8.235332 7.908495 8.199378 7.457596 7.518136 7.827429 5.677502 3.364904 5.187709 1.101360 2.679685 5.726998 7.437104 7.624693 7.960517 8.213028 8.707727 8.187747 7.524986 8.069460 6.920823 7.465275 1.785867 0.000000 8.705688 9.449901 9.506685 8.079988 7.512559 6.406670 2.161844 5.147381 7.967936 5.355662 4.106205 3.138929 8.105825 8.072861 7.992125 7.772953 7.913916 7.831574 5.141750 2.922455 4.442918 1.102296 2.911280 4.966131 6.614500 8.122669 8.705559 8.430133 8.292564 7.395632 8.148096 8.011514 6.500173 8.220139 1.784474 1.795858 0.000000 7.791212 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5.820804 3.611436 7.475572 8.789780 6.570951 8.554509 9.263284 7.195756 5.449712 4.955856 3.211615 5.527861 7.196418 1.106884 2.773789 9.349994 10.742217 9.547660 5.581708 6.058070 10.330289 6.825817 7.517170 10.398203 4.503516 6.221363 6.004218 7.621957 7.804421 7.480265 0.000000 6.881665 5.892698 8.482016 6.929417 6.954141 6.633349 5.638050 2.126075 8.199178 4.361227 5.751857 3.527937 6.702882 7.987213 5.588683 7.418497 8.290070 6.017639 5.426329 4.864894 3.194304 5.383453 7.074741 1.106786 2.820892 7.991801 9.363140 8.859022 4.601518 6.217890 9.359628 5.491683 7.465137 9.196218 4.365570 5.801490 6.116504 7.701514 7.464195 7.376994 1.795816 0.000000 7.127161 6.482979 8.766446 6.950623 6.672802 6.079381 4.202343 2.101534 8.165246 3.920598 4.729171 2.296716 6.855522 8.038190 5.808314 7.441472 8.287481 6.152305 4.721608 3.615951 2.544669 3.836853 5.671015 1.098594 3.433234 7.958862 9.280812 8.896505 4.977795 6.029597 9.306634 5.666638 6.809185 9.125382 2.789790 4.445924 4.437909 6.149993 6.164040 6.088394 1.802844 1.798363 0.000000 5.298577 3.974838 6.776240 7.711260 5.659783 5.834502 6.737261 2.109801 8.375082 3.720743 5.909691 4.407208 5.721141 7.122053 4.979827 7.281108 7.796640 5.910249 5.037338 5.570547 3.293432 6.981526 8.031608 2.642600 1.104851 8.546816 10.039875 7.793818 3.890016 4.777739 8.891889 5.780617 6.805093 9.287209 6.118592 7.524633 7.749727 8.740183 8.555278 7.994313 2.887488 2.510283 3.679338 0.000000 5.356452 4.263021 6.806158 8.779946 5.055293 5.315047 6.595711 2.139946 9.223152 3.283214 5.575193 4.304576 6.139417 7.515403 5.672583 8.037377 8.359835 6.757088 4.610186 5.368264 3.088201 6.972835 7.831061 2.958279 1.107631 9.528209 11.038377 8.040175 4.676177 4.043297 9.427099 6.789035 6.326452 10.078648 6.174254 7.733010 7.562147 8.384919 8.553446 7.713425 2.803224 3.441899 3.877628 1.796269 0.000000 3.707307 2.607826 5.222513 7.456143 3.879607 4.188048 6.130114 2.127807 7.648029 2.356494 4.749753 3.961410 4.393821 5.786314 3.977671 6.398008 6.651669 5.163379 3.637956 4.805259 2.610746 6.740868 7.235850 3.423365 1.100375 8.080925 9.607013 6.335943 3.011051 2.996352 7.720461 5.344039 5.182714 8.465320 6.086758 7.358721 7.513345 7.972479 7.841994 6.977240 3.822453 3.686591 4.213121 1.795649 1.796810 0.000000 8.655526 9.353595 9.104025 3.365958 9.476256 8.684505 8.004399 9.932184 2.576257 9.093961 7.973304 8.734685 6.766669 6.103926 6.326812 3.988955 4.706413 4.995470 8.472851 8.139553 9.156225 8.500939 7.708187 10.414393 10.596795 2.220326 1.103892 6.826439 7.174379 9.983314 4.415564 4.934578 8.348496 2.186620 8.904676 7.805015 9.386722 8.649854 6.900829 7.587317 11.518454 10.199122 10.075111 10.714076 11.633201 10.130600 0.000000 9.149791 9.672949 9.877293 2.720677 9.763320 8.829526 7.197105 9.422604 3.227178 8.890912 7.670152 8.064219 7.269165 6.898784 6.534420 4.540790 5.593658 5.139802 8.340514 7.540392 8.692581 7.419870 6.991876 9.677463 10.275486 2.153969 1.102969 7.770314 7.193699 10.145561 5.582179 4.737248 8.581040 3.353608 7.827039 6.581730 8.266563 7.875156 6.079298 7.124454 10.772424 9.445613 9.205841 10.364301 11.308206 9.985940 1.795507 0.000000 9.049903 9.445646 9.651797 2.787356 10.061423 9.322007 8.311884 9.725488 3.154972 9.301593 8.486051 8.756228 7.183995 6.802512 6.464891 4.464443 5.498967 5.078115 8.915597 8.415897 9.161889 8.565707 8.293895 10.017249 10.375700 2.154819 1.104148 7.658471 7.126192 10.406464 5.478213 4.696796 9.167242 3.248693 8.798014 7.796551 9.511110 9.262302 7.491409 8.338925 11.119437 9.628820 9.716026 10.318198 11.457759 10.027510 1.793476 1.775822 0.000000 0.1659821 0.1486089 0.1014054 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= 301 303 303 303 303 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 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 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= 18548 LenP2D= 55445. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 6.02D-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= 308 308 308 308 309 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1643.86972862123 -1643.71032747303 0.159401148196 -1644.39498950781 -0.684662034773 -1644.46644007414 -0.071450566329 -1644.63353657845 -0.167096504314 -1644.64237001414 -0.008833435691 -1644.64391312529 -0.001543111145 -1644.64424796180 -0.000334836517 -1644.64426727692 -0.000019315117 -1644.64426997545 -0.000002698534 -1644.64442441746 -0.000154442006 -1644.64442902640 -0.000004608936 -1644.64442789359 0.000001132807 -1644.64442920085 -0.000001307263 -1644.64442922220 -0.000000021344 -1644.64442922300 -0.000000000806 -1644.64442922334 -0.000000000340 -1644.64442922333 0.000000000013 -1644.64442922 18 1.639288701452e+03 -9.526160106044e+03 3.406476568749e+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. 2.56428303e-01 3.77824703e+00 1.58022141e+00 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 8 7 7 7 7 7 7 7 7 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 0.047643435 0.097049635 -0.001690422 -0.061643346 -0.044528236 -0.168112064 0.002273239 -0.124920387 0.139141120 0.002094691 0.006196245 -0.073217508 0.032318909 0.016204679 -0.000765628 0.032230728 0.000321945 -0.008081367 0.014226956 -0.001891138 -0.009312271 -0.013973134 0.001948183 0.007684788 0.000334243 -0.000218588 -0.005061544 0.003492331 -0.001782133 0.003982421 -0.002308038 0.001482630 -0.001269949 -0.002034592 -0.004637532 0.000374596 -0.026780644 0.052261587 0.020289344 0.006828872 -0.011596625 0.012087250 0.001409714 -0.005266287 -0.012734507 -0.007355606 0.014344167 0.012610496 -0.001359451 0.001354516 -0.004214690 -0.004519379 0.003669281 -0.010723407 -0.004627131 0.019889307 0.003175823 -0.016580683 -0.009612903 -0.004843854 0.020453507 -0.007418513 0.007614652 -0.013653665 0.003339030 0.000358085 -0.010600184 -0.006979446 0.006885679 0.012187719 0.002346366 -0.000433019 0.008184525 -0.007926081 -0.004562216 0.002915598 -0.015706039 0.068732654 -0.008719826 0.017401372 0.002751127 -0.000235157 -0.000018483 -0.002068208 0.000335588 -0.001086211 0.002204699 -0.009306859 -0.001122120 0.004963766 -0.000671692 0.002034193 0.006101534 0.001370632 -0.002209626 0.003687052 -0.009799284 0.009891356 0.002163963 -0.000823526 0.001709377 -0.001562071 0.003384170 -0.004708206 0.001447130 0.001380542 -0.001326728 0.002272825 0.003985293 -0.001444358 -0.001848658 0.003387883 0.000474838 -0.003027326 0.000106541 0.003149217 -0.000612377 0.000857865 0.004393036 -0.004707488 -0.001384821 -0.002010203 -0.001644692 -0.003543419 -0.000935753 0.001516671 -0.003386594 -0.004948335 0.000042360 -0.002034341 0.002239139 0.001497177 0.000208659 0.002690624 0.000091461 0.000121509 0.005318909 0.003146822 0.004042682 -0.000623826 0.003518281 0.001616040 -0.003018051 -0.001029218 -0.002050498 -0.003773823 0.003180709 0.168112064 0.026377137 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1644.74677518733 -1644.74678637442 -0.000011187092 -1644.74678319614 0.000003178281 -1644.74678640514 -0.000003208996 -1644.74678649577 -0.000000090629 -1644.74678651005 -0.000000014285 -1644.74678651743 -0.000000007376 -1644.74678651760 -0.000000000175 -1644.74678651774 -0.000000000140 -1644.74678652 9 1.637965350617e+03 -9.342088297107e+03 3.315773713352e+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. (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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0.687535 0.702038 0.712305 0.722690 0.730049 0.733118 0.748169 0.755306 0.764729 0.775998 0.786744 0.795316 0.800935 0.809109 0.824929 0.831612 0.832012 0.842009 0.850889 0.859182 0.871461 0.882033 0.896141 0.904932 0.918233 0.925390 0.928554 0.935069 0.937417 0.942780 0.951691 0.980544 0.991558 1.012768 1.021074 1.039528 1.040604 1.046990 1.055886 1.059793 1.074910 1.081578 1.096560 1.109462 1.120616 1.127918 1.129539 1.136302 1.165433 1.185829 1.187912 1.202180 1.220142 1.252176 1.265810 1.300531 1.309266 1.334000 1.353420 1.369795 1.385786 1.404180 1.416427 1.444148 1.463059 1.477614 1.515934 1.548467 1.611521 1.670098 5.105638 5.136163 5.145647 7.394929 22.279353 22.388301 22.393130 22.452372 22.459029 22.533165 22.538909 22.552107 22.564154 22.573926 22.593246 22.594857 22.620519 22.701558 22.772934 31.385276 31.470831 31.479035 31.486799 31.497293 31.526624 31.567208 31.573316 41.427314 41.460878 41.527237 191.632916 121.097556 29.117403 29.119730 29.119436 22.044674 22.044700 22.049145 22.046839 22.046697 22.045311 22.044703 22.045219 15.958897 15.955525 15.958033 15.957855 15.957131 15.953319 15.954591 15.957210 15.954728 15.957168 15.957218 15.954047 15.955132 15.957138 15.954174 18.404250 17.466121 17.471362 17.477314 1.897267 2.452717 1.958699 2.572251 1.899443 2.110159 1.947122 2.859496 2.066838 2.090739 1.586245 1.997991 1.689153 1.618492 1.661612 1.564441 1.526327 1.623161 1.641031 2.231681 1.645256 1.580876 2.052603 1.759725 1.643068 1.633073 1.595982 1.297982 1.608637 1.555645 1.579449 1.516249 1.193822 1.809950 1.063933 1.168427 1.426759 1.371104 1.563123 1.317755 1.578986 1.214350 1.417996 1.415891 1.125424 1.231868 2.456109 1.028342 1.969342 1.200599 1.124770 1.865424 1.180074 1.518962 1.234138 1.375836 1.412046 1.832114 1.438446 1.657764 1.757787 1.902458 1.164150 2.086318 1.989815 2.331017 2.233347 1.959202 1.909204 2.154654 1.830195 1.784032 2.241110 2.590490 1.890078 1.422804 1.976920 2.133302 2.392611 2.626442 2.580294 2.348768 1.686841 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2.461550 2.363905 2.460923 2.632190 2.484691 2.585866 2.514008 2.513293 2.746443 2.963488 2.700750 2.802802 2.701465 2.615674 2.620516 2.651205 2.695078 2.826040 2.781111 2.567218 2.841854 2.999258 2.962863 2.999987 2.907459 2.796050 2.839194 2.961011 2.818941 2.587553 2.909299 2.738598 2.562621 2.634270 2.794530 2.781842 2.614984 2.706699 2.635073 2.592066 2.839634 2.770502 2.656252 2.697643 2.717532 2.622623 2.627665 2.548803 2.755188 2.898199 3.043829 3.058930 3.004641 3.574179 3.052413 3.731855 3.822309 4.038151 4.053616 4.140247 3.574881 4.112028 4.313265 4.071200 4.482205 4.912829 13.875295 13.861431 13.830005 29.729556 57.407504 57.394108 57.404192 57.399543 57.400399 57.404713 57.395389 57.391765 57.405751 57.395829 57.390298 57.391557 57.394254 57.397264 57.385224 80.093966 80.069554 80.068934 80.052253 80.071361 80.075055 80.070197 80.069803 105.857885 105.854028 105.846781 495.339411 1.637965350617D+03 PT52440.400S 2018-01-28T18:56:44.000+01:00 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 47 48 49 S O O O N N N N N N N N 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 1.151807 -0.582527 -0.537479 -0.218425 -0.496582 -0.324428 -0.125590 -0.123073 -0.471816 -0.158732 -0.135009 -0.149930 -0.198867 -0.175849 -0.175912 0.510142 -0.451993 -0.317120 0.046593 0.125462 0.171678 -0.623327 -0.623189 -0.623324 -0.624735 0.238213 -0.817617 0.274766 0.269095 0.338561 0.236099 0.303861 0.333640 0.311615 0.269526 0.217401 0.228924 0.228950 0.216258 0.273762 0.218487 0.239762 0.267852 0.235616 0.222493 0.265744 0.245909 0.266868 0.246437 0.00000 -14.06286 -14.05943 -14.04545 -14.04332 -14.00503 -14.00313 -13.99714 -10.02603 -10.01775 -10.01641 -10.01512 -9.97668 -9.94434 -9.93147 -9.93112 -9.93085 -9.93053 -9.92894 -9.92711 -9.92056 -9.91981 -9.91866 -7.83424 -5.85475 -5.85290 -5.84932 -0.97532 -0.96841 -0.94310 -0.92893 -0.90031 -0.88239 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0.23311 0.24149 0.24304 0.24457 0.25152 0.25331 0.25679 0.27417 0.27830 0.28137 0.28387 0.28506 0.29202 0.29884 0.30115 0.30333 0.31011 0.31606 0.31663 0.32082 0.32815 0.33089 0.33516 0.33577 0.34186 0.34966 0.35503 0.36157 0.36664 0.37648 0.38270 0.38616 0.38855 0.39818 0.40196 0.41011 0.42143 0.42294 0.43319 0.43590 0.44466 0.45061 0.45335 0.45792 0.47814 0.48522 0.48848 0.49171 0.50425 0.50788 0.52062 0.53920 0.54277 0.55134 0.56279 0.58350 0.59203 0.59568 0.60250 0.61037 0.61181 0.62011 0.63012 0.63579 0.64215 0.65622 0.65724 0.67182 0.67807 0.68753 0.70204 0.71231 0.72269 0.73005 0.73312 0.74817 0.75531 0.76473 0.77600 0.78674 0.79532 0.80094 0.80911 0.82493 0.83161 0.83201 0.84201 0.85089 0.85918 0.87146 0.88203 0.89614 0.90493 0.91823 0.92539 0.92855 0.93507 0.93742 0.94278 0.95169 0.98054 0.99156 1.01277 1.02107 1.03953 1.04060 1.04699 1.05589 1.05979 1.07491 1.08158 1.09656 1.10946 1.12062 1.12792 1.12954 1.13630 1.16543 1.18583 1.18791 1.20218 1.22014 1.25218 1.26581 1.30053 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 N 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 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 0.74114 1.22721 0.97957 1.00393 1.15717 0.63407 1.79998 1.79486 1.79469 0.21016 0.20925 0.20909 0.71884 0.67503 0.67453 0.61710 0.34250 0.31668 1.13286 0.85895 0.97740 1.01491 1.18901 1.18386 0.88071 0.49583 0.49759 0.32865 1.13287 0.85892 0.98051 1.01552 1.12759 0.95572 1.16991 0.45421 0.36428 0.48463 1.13252 0.85920 0.97343 0.86261 1.05914 1.23706 1.08262 0.37477 0.39089 0.27835 1.16023 0.82991 0.91733 0.91468 0.79719 1.01010 0.96373 0.28305 0.29132 0.11625 1.15922 0.83101 0.83870 0.71927 1.12275 0.95111 1.00427 0.40654 0.13838 0.17617 1.15913 0.83119 0.81759 0.68917 1.16472 0.96114 0.96399 0.38843 0.07696 0.07462 1.15914 0.83116 0.81851 0.69014 1.14995 0.97231 0.96430 0.37572 0.07611 0.08546 1.15917 0.83109 0.82661 0.74274 1.12112 0.98116 1.01248 0.42204 0.11609 0.24167 1.15960 0.83043 0.86929 0.74770 0.97181 1.02625 0.97721 0.34852 0.20548 0.06495 1.15964 0.83042 0.87498 0.73808 0.95425 0.90480 1.10245 0.31127 -0.04164 0.30624 1.15958 0.83049 0.86963 0.72576 0.95843 1.09166 0.92731 0.30906 0.29317 0.00875 1.17444 0.81389 0.74338 0.62793 0.82274 0.87218 0.87612 0.22670 0.01281 0.03288 1.17439 0.81405 0.75468 0.53945 0.77303 0.95928 0.88026 0.17173 0.16243 -0.01479 1.17439 0.81395 0.75589 0.55011 0.77663 0.89741 0.93725 0.18755 -0.08786 0.17280 1.17442 0.81409 0.76833 0.31368 0.80278 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0.18017 0.48621 0.16481 0.49657 0.19705 0.50476 0.21189 0.51014 0.26219 0.51067 0.26709 0.51071 0.26641 0.51053 0.26609 0.50458 0.20810 0.51065 0.26315 0.51049 0.25873 0.50555 0.21634 0.51115 0.26918 0.51023 0.26069 0.50102 0.18490 0.51093 0.27428 0.50345 0.23652 0.50280 0.23518 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 O N N N N N N N N 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 0.894193 -0.559783 -0.544154 -0.250581 -0.283782 -0.347432 -0.126940 -0.122803 -0.454163 -0.201238 -0.140483 -0.173838 -0.203069 -0.214508 -0.178115 0.498275 -0.432129 -0.341582 0.095919 0.183038 0.183138 -0.624053 -0.625132 -0.630384 -0.633885 0.224585 -0.778975 0.290522 0.282686 0.312882 0.228552 0.316282 0.348975 0.306379 0.283345 0.227667 0.222240 0.222885 0.223381 0.287324 0.226199 0.230787 0.278111 0.219665 0.229088 0.314078 0.214784 0.260027 0.262020 0.00000 8.22916229e-01 3.11368049e+00 2.29844923e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0916 7.9142 5.8421 10.0568 -154.3737 -194.4917 -132.6893 -2.4334 -22.3386 -8.3539 6.1445 -33.9734 27.8289 -2.4334 -22.3386 -8.3539 -16.1267 180.2252 62.8025 88.5288 53.1946 99.9202 -34.7700 62.0416 68.3954 5.3127 -5064.9544 -6182.7177 -3857.2441 -420.7674 851.4449 -429.8172 -660.4827 664.2061 -636.6819 -1744.7633 -1279.2968 -1519.8254 -79.6588 256.1465 -233.7631 0 -1644.7467865 8.977E-9 3.654E-6 4.5682867,-25.2584182,20.6901314,-1.8091842,-16.6082334,-6.2109085 C01 [X(C15H22N8O3S1)] 0.8229162 3.1136805 2.2984492 @ -0.000001999 0.000005620 -0.000020299 0.000007956 -0.000007741 0.000020837 -0.000003908 -0.000004714 0.000000222 -0.000001371 -0.000002246 0.000004950 0.000004283 0.000004715 -0.000002344 0.000002046 -0.000006028 0.000001512 0.000000045 0.000000046 -0.000003756 0.000000625 -0.000003571 -0.000001749 0.000000995 -0.000003824 0.000001665 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-0.000001431 -0.000001078 0.000001606 -0.000003484 0.000001247 0.000002293 -0.000003336 0.000001133 0.000000207 -0.000001091 0.000001855 0.000001207 -0.000002151 -0.000004965 0.000000144 -0.000001345 -0.000004410 0.000001270 -0.000000458 -0.000003285 0.000000770 -0.000002099 -0.000003671 -0.000000367 -0.000000857 -0.000003397 0.000001343 0.000000725 -0.000003495 0.000000240 0.000000763 0.000001063 0.000000003 0.000000745 -0.000001035 -0.000000120 0.000001318 -0.000000541 -0.000000170 0.000002417 372.27729999999974 AuxInfo=1/0/N:27,17,18,14,15,26,16,13,9,4,2,3,1;22,23,24,25,19,20,21,5,11,10,12,6,7,8/E:(2,3)(4,5)(11,12);(1,2,3,4)(6,7)(9,10)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1,13.3;5.3,6.3,7.3,8.2,9.2,10.2,11.2/rA:49S3O1O1O1N2NNNNN2N2N2C3C3C3C3C3C3C3C3C3CCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s5;;;;;;;s1;s13;s13;s9;s14s16;s15s16;s6s10s11;s7s11s12;s8s10s12;s7;s7;s8;s8;s4s9;s26;s14;s15;s5;s17;s18;s6;s9;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000247242 EM64L-G09RevD.01 28-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C15H22N8O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 372.27729999999974 0 1 AuxInfo=1/0/N:27,17,18,14,15,26,16,13,9,4,2,3,1;22,23,24,25,19,20,21,5,11,10,12,6,7,8/E:(2,3)(4,5)(11,12);(1,2,3,4)(6,7)(9,10)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1,13.3;5.3,6.3,7.3,8.2,9.2,10.2,11.2/rA:49S3O1O1O1N2NNNNN2N2N2C3C3C3C3C3C3C3C3C3CCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s5;;;;;;;s1;s13;s13;s9;s14s16;s15s16;s6s10s11;s7s11s12;s8s10s12;s7;s7;s8;s8;s4s9;s26;s14;s15;s5;s17;s18;s6;s9;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30975.inp" -scrdir="/scratch/" chk=000247242-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 000247242 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 16 14 14 14 14 14 14 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 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 2 2 2 2 2 2 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| 0.000226 0.000047 0.096987 0.024611 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.045580e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2743.6024303151 322 748 322 104 104 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 0 372.27729999999974 AuxInfo=1/0/N:27,17,18,14,15,26,16,13,9,4,2,3,1;22,23,24,25,19,20,21,5,11,10,12,6,7,8/E:(2,3)(4,5)(11,12);(1,2,3,4)(6,7)(9,10)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1,13.3;5.3,6.3,7.3,8.2,9.2,10.2,11.2/rA:49S3O1O1O1N2NNNNN2N2N2C3C3C3C3C3C3C3C3C3CCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s5;;;;;;;s1;s13;s13;s9;s14s16;s15s16;s6s10s11;s7s11s12;s8s10s12;s7;s7;s8;s8;s4s9;s26;s14;s15;s5;s17;s18;s6;s9;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.650290 0.000000 1.639431 2.849910 0.000000 7.085857 7.306550 8.052761 0.000000 2.283122 3.241860 3.239944 7.882746 0.000000 3.055248 4.011831 4.154071 7.090816 1.362694 0.000000 7.001090 7.337461 8.390887 5.880682 5.967441 4.715587 0.000000 5.271346 4.502605 6.897095 6.969159 4.951357 4.679174 4.726213 0.000000 6.111862 6.789617 6.692175 2.349680 7.023763 6.338167 6.461160 7.673869 0.000000 3.628894 3.576420 5.196614 6.698265 2.753527 2.329676 4.127672 2.351520 6.699888 0.000000 4.870598 5.454083 6.185429 6.060747 3.639484 2.355878 2.362004 4.139562 5.919386 2.441611 0.000000 5.780359 5.654726 7.360578 6.022153 4.996825 4.109852 2.359891 2.367585 6.726174 2.431942 2.444318 0.000000 1.896629 2.854913 2.814973 5.308404 3.271596 3.257991 6.170344 5.376174 4.216560 3.820590 4.330035 5.335409 0.000000 2.841039 4.085373 3.054069 5.391057 4.018717 3.907814 6.755722 6.689393 3.728466 4.992311 4.966072 6.346842 1.406320 0.000000 2.863107 3.158423 4.078993 4.265896 3.988062 3.700237 5.463466 4.556520 3.768891 3.486595 4.033939 4.489423 1.404159 2.463815 0.000000 4.691789 5.404598 5.344097 2.991362 5.684381 5.115516 6.011016 6.654191 1.422245 5.514185 5.034463 5.928083 2.795799 2.457773 2.445619 0.000000 4.154413 5.214312 4.432536 4.390889 5.191434 4.798358 6.675415 7.235532 2.427582 5.725027 5.281506 6.597286 2.414834 1.406970 2.827266 1.423799 0.000000 4.179998 4.534417 5.201474 2.906731 5.176044 4.639085 5.367576 5.331702 2.498855 4.480805 4.423022 4.842162 2.429045 2.850519 1.410205 1.422839 2.465821 0.000000 3.729608 4.231005 5.124697 6.450147 2.459215 1.415312 3.548001 3.545329 6.168755 1.353086 1.353843 2.694766 3.605435 4.481901 3.486534 5.042719 5.123830 4.288253 0.000000 5.765596 6.026144 7.219051 5.832318 4.745341 3.588689 1.375042 3.594978 6.230871 2.752819 1.390964 1.372880 5.136069 5.903897 4.478858 5.503418 6.059742 4.687655 2.287446 0.000000 4.791964 4.463290 6.411073 6.424966 4.137283 3.574716 3.593299 1.370550 6.906352 1.385114 2.770135 1.374117 4.702665 5.894047 3.977779 5.888003 6.398412 4.699155 2.294140 2.334712 0.000000 8.125554 8.246876 9.592143 6.135577 7.227425 6.046270 1.469383 4.996542 7.183552 5.057776 3.731779 2.795630 7.262622 7.924423 6.359839 6.889786 7.747510 6.140475 4.769694 2.482318 4.169593 0.000000 7.484525 8.101269 8.695955 6.183415 6.333943 4.985897 1.469651 6.056593 6.423065 5.053661 2.786019 3.726084 6.539691 6.840828 6.038369 6.123252 6.637551 5.810420 4.137389 2.485413 4.820100 2.502263 0.000000 6.674368 5.823572 8.302609 7.252060 6.396767 6.020660 5.005415 1.470022 8.353645 3.720958 5.078734 2.809960 6.612519 7.893764 5.615651 7.506634 8.277446 6.147468 4.772008 4.182403 2.477884 4.834962 6.451673 0.000000 4.787376 3.676551 6.320201 7.712636 4.774355 4.916083 6.054811 1.476453 8.202529 2.772236 5.052523 3.733952 5.315427 6.707851 4.702944 7.047132 7.458942 5.729612 4.121030 4.815730 2.483115 6.445584 7.300145 2.514808 0.000000 7.116184 7.577790 7.866626 1.265135 7.961910 7.183372 6.419838 7.801404 1.400147 7.190916 6.367167 6.770948 5.241213 4.990674 4.479402 2.545086 3.775055 3.073605 6.763594 6.380847 7.129191 6.868562 6.470679 8.243938 8.473209 0.000000 8.520290 9.051752 9.142875 2.444048 9.345600 8.528189 7.489302 9.269012 2.463249 8.659150 7.640759 8.113890 6.627934 6.187385 5.971648 3.846271 4.851331 4.576308 8.151281 7.639040 8.576506 7.845336 7.354348 9.636167 9.983685 1.527090 0.000000 2.933005 4.383639 2.576038 6.435450 4.043078 4.154970 7.531879 7.428163 4.616245 5.573227 5.579894 7.151426 2.171680 1.094980 3.446563 3.460411 2.190352 3.944674 5.013519 6.656764 6.624290 8.778545 7.520393 8.711152 7.328201 5.943878 7.036722 0.000000 2.971126 2.723568 4.417405 4.721599 3.985392 3.800071 5.372774 3.598207 4.673486 2.925989 4.038821 3.959165 2.169514 3.446838 1.094900 3.445127 3.921600 2.182353 3.336461 4.267837 3.249213 6.136524 6.187073 4.658752 3.665911 5.177634 6.700542 4.335094 0.000000 2.492615 2.866489 3.694220 8.069583 1.054080 1.927830 5.968178 4.183058 7.481000 2.228012 3.785957 4.624702 3.659946 4.664884 4.111802 6.125450 5.815232 5.389632 2.462401 4.653226 3.570186 7.096426 6.558005 5.640964 3.856945 8.302283 9.747882 4.814387 3.822188 0.000000 5.009602 6.178221 5.012433 4.897923 5.967783 5.571034 7.395372 8.304642 2.638650 6.719479 6.067174 7.548606 3.412143 2.169062 3.924718 2.189502 1.097503 3.459741 6.009546 6.898607 7.420209 8.487734 7.172430 9.339209 8.542774 4.035358 4.807529 2.523058 5.018935 6.689678 0.000000 5.047884 5.146867 6.182993 2.187529 5.942786 5.323657 5.173771 5.166122 2.741242 4.763783 4.692804 4.632171 3.427583 3.941346 2.185104 2.176794 3.449720 1.090966 4.709113 4.633087 4.659915 5.701618 5.756216 5.738241 5.718692 2.778500 4.293713 5.035506 2.534655 6.026793 4.354677 0.000000 3.586959 4.789105 4.403584 7.123084 2.045282 1.022574 4.807565 5.576049 6.139916 3.252089 2.522339 4.687991 3.507941 3.788322 4.085166 5.017513 4.556839 4.814276 2.098709 3.896587 4.383242 6.229955 4.769851 6.857870 5.906381 7.061152 8.301464 3.929274 4.415864 2.848879 5.171745 5.563701 0.000000 6.572128 7.407374 6.936537 3.222740 7.479290 6.820475 7.162745 8.586641 1.022423 7.451653 6.546033 7.584846 4.712371 3.933612 4.520551 2.075362 2.529413 3.377787 6.813574 6.981175 7.762954 7.952182 6.951203 9.320294 9.080230 2.064262 2.526642 4.642068 5.502586 8.042208 2.290036 3.744631 6.496437 0.000000 7.921925 7.827926 9.467694 6.218251 7.139113 6.086605 2.099591 4.184919 7.424762 4.698624 3.930432 2.276340 7.182272 8.009883 6.183644 7.024747 7.931205 6.084050 4.712307 2.546632 3.592687 1.098294 3.421735 3.828390 5.659128 7.088265 8.172437 8.894485 5.782001 6.857352 8.768294 5.573237 6.442615 8.276638 0.000000 8.548154 8.697486 9.974479 5.519430 7.862437 6.656007 2.124464 5.664068 6.756042 5.758683 4.348138 3.542662 7.468983 8.023499 6.485345 6.674296 7.655215 6.025757 5.426030 3.197580 4.883650 1.107297 2.787864 5.437676 7.097357 6.265850 7.105098 8.934118 6.361841 7.798573 8.332513 5.471229 6.765333 7.511032 1.799551 0.000000 8.975029 9.124409 10.426440 7.171314 7.870114 6.676419 2.123925 5.712686 8.176030 5.774898 4.371384 3.570249 8.208303 8.846167 7.378571 7.903228 8.698497 7.202767 5.447770 3.216995 4.912934 1.107104 2.781448 5.472862 7.162420 7.865065 8.764430 9.648061 7.147662 7.734245 9.399220 6.797769 6.816170 8.898425 1.801811 1.797284 0.000000 8.368819 8.981966 9.567442 7.218016 7.015496 5.684533 2.124023 6.691132 7.490641 5.764807 3.556812 4.362732 7.545380 7.845468 7.089329 7.216721 7.682770 6.911470 4.873482 3.215692 5.492727 2.786160 1.107212 6.993148 7.965096 7.509563 8.314738 8.466001 7.189872 7.214717 8.178792 6.846329 5.446534 7.980611 3.766903 3.175912 2.607170 0.000000 7.924754 8.563973 9.088036 5.583526 7.021389 5.673856 2.124295 6.662194 5.913751 5.762441 3.538591 4.349599 6.747615 6.917021 6.167667 5.854327 6.488029 5.685287 4.862180 3.204471 5.478903 2.781375 1.107414 6.976016 7.920813 5.816401 6.542007 7.654972 6.423243 7.298627 6.935143 5.540979 5.394648 6.401747 3.766212 2.608822 3.158130 1.796405 0.000000 6.779244 7.568189 7.881655 6.287866 5.537895 4.176482 2.102043 6.099301 6.135701 4.694169 2.263058 3.922048 5.899225 6.103555 5.612575 5.702466 6.002406 5.506641 3.574716 2.554610 4.769130 3.423260 1.098373 6.730600 7.195020 6.419362 7.355817 6.682103 5.868687 5.893170 6.497955 5.659532 3.818026 6.583500 4.199076 3.769001 3.767574 1.800747 1.800699 0.000000 7.321045 6.380104 8.923527 8.357152 6.907995 6.639137 5.756261 2.122738 9.439186 4.337804 5.820803 3.611436 7.475571 8.789780 6.570950 8.554509 9.263283 7.195756 5.449712 4.955856 3.211614 5.527861 7.196417 1.106883 2.773789 9.349994 10.742216 9.547660 5.581707 6.058070 10.330289 6.825817 7.517169 10.398203 4.503516 6.221363 6.004218 7.621957 7.804421 7.480264 0.000000 6.881665 5.892698 8.482016 6.929417 6.954142 6.633350 5.638051 2.126076 8.199178 4.361228 5.751857 3.527937 6.702882 7.987214 5.588683 7.418497 8.290069 6.017640 5.426330 4.864895 3.194305 5.383453 7.074741 1.106787 2.820892 7.991802 9.363140 8.859023 4.601518 6.217890 9.359628 5.491683 7.465137 9.196218 4.365571 5.801490 6.116504 7.701515 7.464195 7.376994 1.795816 0.000000 7.127161 6.482979 8.766447 6.950623 6.672802 6.079382 4.202343 2.101535 8.165247 3.920598 4.729171 2.296716 6.855522 8.038191 5.808314 7.441473 8.287481 6.152306 4.721608 3.615951 2.544669 3.836853 5.671015 1.098595 3.433235 7.958862 9.280812 8.896506 4.977795 6.029597 9.306634 5.666638 6.809185 9.125382 2.789790 4.445924 4.437909 6.149994 6.164040 6.088394 1.802844 1.798364 0.000000 5.298576 3.974838 6.776240 7.711260 5.659783 5.834502 6.737261 2.109801 8.375082 3.720743 5.909690 4.407208 5.721140 7.122053 4.979826 7.281108 7.796640 5.910249 5.037338 5.570547 3.293432 6.981526 8.031608 2.642601 1.104850 8.546816 10.039875 7.793818 3.890016 4.777739 8.891889 5.780617 6.805092 9.287209 6.118592 7.524633 7.749727 8.740183 8.555278 7.994313 2.887488 2.510283 3.679339 0.000000 5.356451 4.263022 6.806158 8.779947 5.055293 5.315047 6.595710 2.139946 9.223152 3.283213 5.575192 4.304576 6.139417 7.515403 5.672582 8.037377 8.359835 6.757088 4.610185 5.368264 3.088201 6.972834 7.831060 2.958279 1.107631 9.528209 11.038376 8.040175 4.676177 4.043296 9.427099 6.789035 6.326451 10.078649 6.174254 7.733010 7.562147 8.384919 8.553446 7.713425 2.803223 3.441900 3.877628 1.796269 0.000000 3.707307 2.607826 5.222513 7.456143 3.879607 4.188049 6.130114 2.127806 7.648029 2.356494 4.749753 3.961410 4.393822 5.786314 3.977671 6.398008 6.651669 5.163379 3.637956 4.805259 2.610746 6.740868 7.235850 3.423365 1.100375 8.080925 9.607013 6.335943 3.011052 2.996352 7.720461 5.344039 5.182714 8.465320 6.086758 7.358721 7.513345 7.972480 7.841994 6.977240 3.822453 3.686591 4.213122 1.795649 1.796810 0.000000 8.655526 9.353595 9.104026 3.365958 9.476256 8.684505 8.004399 9.932184 2.576257 9.093962 7.973304 8.734685 6.766669 6.103926 6.326812 3.988955 4.706413 4.995470 8.472851 8.139553 9.156225 8.500939 7.708187 10.414394 10.596795 2.220326 1.103892 6.826439 7.174379 9.983314 4.415564 4.934578 8.348496 2.186620 8.904676 7.805015 9.386723 8.649854 6.900829 7.587317 11.518453 10.199122 10.075111 10.714076 11.633201 10.130600 0.000000 9.149790 9.672949 9.877293 2.720677 9.763320 8.829526 7.197105 9.422605 3.227178 8.890913 7.670151 8.064219 7.269165 6.898783 6.534421 4.540790 5.593657 5.139802 8.340513 7.540392 8.692581 7.419870 6.991875 9.677464 10.275486 2.153969 1.102969 7.770314 7.193699 10.145561 5.582178 4.737248 8.581040 3.353607 7.827039 6.581730 8.266563 7.875156 6.079298 7.124454 10.772424 9.445613 9.205841 10.364301 11.308206 9.985940 1.795506 0.000000 9.049903 9.445646 9.651797 2.787356 10.061423 9.322006 8.311884 9.725487 3.154972 9.301593 8.486050 8.756228 7.183995 6.802512 6.464892 4.464443 5.498967 5.078115 8.915597 8.415896 9.161888 8.565707 8.293894 10.017249 10.375700 2.154818 1.104148 7.658471 7.126192 10.406464 5.478213 4.696796 9.167242 3.248693 8.798014 7.796550 9.511110 9.262302 7.491408 8.338924 11.119437 9.628820 9.716026 10.318198 11.457758 10.027510 1.793476 1.775822 0.000000 C15H22N8O3S 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 0 372.27729999999974 AuxInfo=1/0/N:27,17,18,14,15,26,16,13,9,4,2,3,1;22,23,24,25,19,20,21,5,11,10,12,6,7,8/E:(2,3)(4,5)(11,12);(1,2,3,4)(6,7)(9,10)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1,13.3;5.3,6.3,7.3,8.2,9.2,10.2,11.2/rA:49S3O1O1O1N2NNNNN2N2N2C3C3C3C3C3C3C3C3C3CCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s5;;;;;;;s1;s13;s13;s9;s14s16;s15s16;s6s10s11;s7s11s12;s8s10s12;s7;s7;s8;s8;s4s9;s26;s14;s15;s5;s17;s18;s6;s9;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1659821 0.1486089 0.1014054 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= 18548 LenP2D= 55445. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 6.02D-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= 308 308 308 308 308 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1643.94273045227 -1644.04228923808 -0.099558785802 -1643.51072554532 0.531563692753 -1643.48181266326 0.028912882060 -1644.63184396707 -1.150031303810 -1644.59342323185 0.038420735222 -1644.62677558574 -0.033352353885 -1644.73236422561 -0.105588639868 -1644.74270792538 -0.010343699779 -1644.74647810744 -0.003770182052 -1644.74681441287 -0.000336305437 -1644.74682898218 -0.000014569308 -1644.74683587997 -0.000006897786 -1644.74684687007 -0.000010990105 -1644.74683815553 0.000008714544 -1644.74684013176 -0.000001976230 -1644.74685148356 -0.000011351797 -1644.74685314332 -0.000001659761 -1644.74685315436 -0.000000011049 -1644.74685316012 -0.000000005752 -1644.74685316088 -0.000000000764 -1644.74685316102 -0.000000000144 -1644.74685316101 0.000000000017 -1644.74685316 23 1.637964837334e+03 -9.342087208287e+03 3.315773087476e+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= 720000000 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= 2.27D-14 1.00D-09 XBig12= 1.48D+03 2.48D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.27D-14 1.00D-09 XBig12= 6.56D+02 4.95D+00. 147 vectors produced by pass 2 Test12= 2.27D-14 1.00D-09 XBig12= 4.93D+00 2.82D-01. 147 vectors produced by pass 3 Test12= 2.27D-14 1.00D-09 XBig12= 4.30D-03 4.88D-03. 110 vectors produced by pass 4 Test12= 2.27D-14 1.00D-09 XBig12= 5.27D-07 3.89D-05. 17 vectors produced by pass 5 Test12= 2.27D-14 1.00D-09 XBig12= 6.08D-11 8.62D-07. 3 vectors produced by pass 6 Test12= 2.27D-14 1.00D-09 XBig12= 8.95D-15 7.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-13 Solved reduced A of dimension 718 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 293.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 295.977 20.548 348.506 -28.023 0.486 236.911 534.963 -9.478 821.653 -62.304 -67.328 616.471 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9459.800S 2018-01-28T19:36:24.000+01:00 -88.24120 -18.75368 -18.74263 -18.74259 -14.08678 -14.06285 -14.05944 -14.04547 -14.04333 -14.00505 -14.00315 -13.99716 -10.02603 -10.01777 -10.01643 -10.01515 -9.97668 -9.94432 -9.93146 -9.93113 -9.93085 -9.93053 -9.92895 -9.92710 -9.92056 -9.91981 -9.91867 -7.83424 -5.85475 -5.85290 -5.84932 -0.97533 -0.96841 -0.94311 -0.92894 -0.90032 -0.88239 -0.87033 -0.84701 -0.81855 -0.81239 -0.79648 -0.72780 -0.71885 -0.69964 -0.67967 -0.67282 -0.66451 -0.65942 -0.63985 -0.61923 -0.59761 -0.58859 -0.56150 -0.54240 -0.53195 -0.51984 -0.50736 -0.50611 -0.47197 -0.46540 -0.45113 -0.44793 -0.44291 -0.43982 -0.42681 -0.42208 -0.42054 -0.41841 -0.41262 -0.41023 -0.40146 -0.39478 -0.38717 -0.38176 -0.37087 -0.37040 -0.36651 -0.36480 -0.36276 -0.35936 -0.35862 -0.35446 -0.34860 -0.34349 -0.33920 -0.33081 -0.32577 -0.32105 -0.31313 -0.29040 -0.27826 -0.27090 -0.24735 -0.22844 -0.22550 -0.21993 -0.21872 -0.21838 -0.21627 -0.21419 -0.20399 -0.20097 -0.18788 -0.12186 -0.07455 -0.05765 -0.04296 -0.03909 -0.03146 -0.00041 0.00812 0.02956 0.03209 0.05825 0.07122 0.07272 0.07716 0.08151 0.08380 0.08440 0.08969 0.09150 0.09338 0.10118 0.10995 0.11616 0.12062 0.12506 0.13166 0.13872 0.14400 0.14910 0.15114 0.15546 0.15824 0.15962 0.16395 0.16699 0.17081 0.17593 0.17759 0.18206 0.18584 0.18809 0.19455 0.19810 0.20529 0.21668 0.21792 0.22788 0.23174 0.23309 0.24145 0.24301 0.24455 0.25148 0.25329 0.25672 0.27411 0.27824 0.28136 0.28384 0.28504 0.29200 0.29882 0.30113 0.30331 0.31007 0.31603 0.31662 0.32083 0.32812 0.33086 0.33513 0.33576 0.34187 0.34965 0.35503 0.36153 0.36662 0.37647 0.38270 0.38615 0.38854 0.39815 0.40195 0.41007 0.42144 0.42293 0.43318 0.43580 0.44467 0.45059 0.45332 0.45785 0.47813 0.48521 0.48847 0.49171 0.50425 0.50783 0.52055 0.53920 0.54271 0.55132 0.56278 0.58348 0.59201 0.59565 0.60248 0.61035 0.61181 0.62010 0.63011 0.63579 0.64218 0.65623 0.65723 0.67183 0.67804 0.68754 0.70201 0.71233 0.72266 0.73004 0.73308 0.74812 0.75529 0.76471 0.77597 0.78670 0.79529 0.80093 0.80909 0.82496 0.83161 0.83203 0.84199 0.85087 0.85917 0.87143 0.88203 0.89611 0.90483 0.91822 0.92538 0.92853 0.93507 0.93740 0.94277 0.95171 0.98054 0.99155 1.01274 1.02105 1.03953 1.04061 1.04698 1.05590 1.05980 1.07491 1.08157 1.09651 1.10945 1.12055 1.12787 1.12953 1.13630 1.16541 1.18582 1.18791 1.20214 1.22014 1.25218 1.26581 1.30047 1.30924 1.33399 1.35341 1.36975 1.38574 1.40416 1.41641 1.44412 1.46305 1.47749 1.51587 1.54849 1.61154 1.67008 5.10562 5.13616 5.14566 7.39493 22.27936 22.38828 22.39313 22.45235 22.45901 22.53317 22.53890 22.55210 22.56415 22.57392 22.59325 22.59486 22.62052 22.70156 22.77294 31.38526 31.47083 31.47902 31.48679 31.49728 31.52660 31.56719 31.57330 41.42732 41.46088 41.52723 191.63292 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 O N N N N N N N N 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 0.894360 -0.559833 -0.544171 -0.250481 -0.283805 -0.347415 -0.126974 -0.122615 -0.454098 -0.201001 -0.140294 -0.173425 -0.203213 -0.214487 -0.177886 0.498099 -0.432274 -0.341305 0.095422 0.182966 0.182515 -0.624130 -0.625183 -0.630539 -0.633793 0.224403 -0.778964 0.290522 0.282665 0.312913 0.228581 0.316238 0.348981 0.306366 0.283365 0.227718 0.222258 0.222915 0.223431 0.287312 0.226244 0.230820 0.278180 0.219647 0.229081 0.314050 0.214787 0.260024 0.262024 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 O N N N N N N N N C C C C C C C C C C C C C C C 0.894360 -0.559833 -0.544171 -0.250481 0.029109 0.001566 -0.126974 -0.122615 -0.147732 -0.201001 -0.140294 -0.173425 -0.203213 0.076035 0.104779 0.498099 -0.203694 -0.025067 0.095422 0.182966 0.182515 0.109211 0.108475 0.104706 0.128985 0.224403 -0.042129 0.00000 1.55413138e+00 3.51888819e+00 -9.24897265e-01 2.95977246e+02 2.05480751e+01 3.48505699e+02 -2.80229573e+01 4.86471146e-01 2.36910787e+02 -6.3190 -0.8102 -0.0018 0.0006 0.0011 4.7153 11.3124 13.8211 30.0749 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 10.6111 13.6233 29.9905 38.0739 41.2223 61.0985 68.8719 77.6247 80.5820 83.3308 90.3006 102.1497 109.7102 118.0064 124.9938 127.8288 135.7550 147.8632 154.5271 165.8206 171.0413 182.5236 191.0907 207.5582 222.1445 260.4791 278.6614 290.0176 299.2517 308.2995 331.2454 333.1122 352.5591 372.9830 384.8365 403.6037 412.2653 425.9695 470.4853 486.7539 529.6070 531.3814 544.3625 546.7722 581.4329 597.7261 619.8850 651.6328 654.9511 672.6067 689.0026 700.7965 710.6818 731.0838 780.2666 785.1637 822.3653 828.3537 836.3339 868.1382 884.7607 894.6489 915.0116 931.2969 964.2668 980.4679 987.8233 994.8207 1000.7836 1018.3052 1040.2470 1046.2003 1051.6500 1055.7268 1058.6591 1098.1547 1098.6429 1116.9547 1146.1776 1150.8561 1155.5621 1181.7268 1198.1091 1203.0486 1214.3756 1252.3691 1256.4100 1262.5246 1292.7867 1295.8397 1338.2386 1368.2986 1371.6975 1391.2044 1403.8420 1410.2122 1412.0253 1417.4313 1424.0599 1435.8319 1448.9081 1449.0386 1465.4398 1468.7314 1468.9170 1471.5412 1473.5680 1476.2429 1479.4117 1483.7555 1492.0703 1498.0078 1501.6732 1536.8017 1568.3144 1594.3295 1598.7831 1603.4104 1628.9206 2964.6631 2968.8699 2970.1979 2974.3692 2996.4820 3037.5837 3040.1531 3044.0434 3057.3270 3094.6224 3104.0106 3114.6834 3118.8139 3132.2248 3133.6461 3135.0136 3155.3081 3157.7081 3189.6668 3197.2034 3532.8792 3553.2423 5.1791 5.1165 4.7743 6.5670 5.0747 1.2410 2.6856 3.4191 2.7184 2.9979 5.6127 1.7530 2.7498 1.5990 2.0585 1.3700 1.6128 5.0778 2.6876 2.4812 6.5784 3.8905 5.4525 7.2342 8.1886 3.1921 3.9824 3.7111 6.5192 5.3868 6.1591 3.0056 3.3053 5.0654 4.4740 5.6637 2.9828 4.4051 4.4776 4.7704 4.1164 3.4363 4.5197 4.6884 5.6818 3.1475 6.9575 1.1952 1.4795 5.8673 5.6864 9.4034 4.9373 3.2886 12.2279 16.9001 4.6415 5.7282 1.4540 1.4615 5.1475 10.4215 5.2117 6.1607 1.3633 1.5020 3.8769 1.7475 1.3382 2.7266 1.6362 2.1293 2.3780 1.4751 1.4070 1.2186 1.2180 1.3099 1.4336 1.3724 2.9879 1.1568 3.2070 3.1077 3.4742 5.3411 3.7339 1.8645 1.4368 6.3124 5.0784 2.8149 2.4873 1.2358 4.6315 1.2298 1.3788 1.2519 1.8209 2.0200 1.4180 1.0643 1.0481 1.0694 1.2057 1.1998 1.9222 1.2128 1.0504 1.0541 1.0463 1.0847 2.1864 2.2664 3.2355 6.8654 5.6592 4.4470 4.8121 1.0370 1.0368 1.0374 1.0377 1.0365 1.1012 1.1016 1.1015 1.0984 1.0994 1.0991 1.1007 1.0899 1.0965 1.0960 1.0958 1.0907 1.0948 1.0724 1.0948 1.0766 1.0787 0.0003 0.0006 0.0025 0.0056 0.0051 0.0027 0.0075 0.0121 0.0104 0.0123 0.0270 0.0108 0.0195 0.0131 0.0189 0.0132 0.0175 0.0654 0.0378 0.0402 0.1134 0.0764 0.1173 0.1836 0.2381 0.1276 0.1822 0.1839 0.3440 0.3017 0.3982 0.1965 0.2421 0.4152 0.3904 0.5436 0.2987 0.4709 0.5840 0.6659 0.6803 0.5717 0.7891 0.8258 1.1317 0.6626 1.5752 0.2990 0.3739 1.5639 1.5905 2.7209 1.4692 1.0356 4.3862 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