Gaussian 09 GINC-KIMIK2020 CBGUSER 000213227 EM64L-G09RevD.01 17-Nov-2017 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 316.1875999999998 0 1 AuxInfo=1/0/N:22,23,24,15,20,17,21,14,18,13,11,19,16,12,8,7,6,9,10,5,4,3,2,1/E:(2,3)/CRV:5.3,6.3,7.3,9.3,12.3,13.3,15.2,16.2,17.2,18.2/rA:44OOOONN2N2N2N2NCCCCCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s1s5s11;s3s11;s1s13;s4s14;s5s7;s5s6;s6s16;s8s9s18;s7s8;s9s10;s21;s10;s10;s11;s12;s13;s14;s15;s15;s2;s3;s17;s4;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27689.inp" -scrdir="/scratch/" chk=000213227.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 000213227 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 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 17 18 20 21 22 22 22 23 23 23 24 24 24 12 14 11 31 13 32 15 34 12 16 17 17 18 16 20 19 20 19 21 21 23 24 12 13 25 26 14 27 15 28 29 30 18 33 19 35 22 36 37 38 39 40 41 42 43 44 1.4333 1.456 1.4153 0.9963 1.43 0.9816 1.428 0.9805 1.4795 1.3983 1.4372 1.3349 1.4046 1.3763 1.359 1.3817 1.3694 1.3772 1.3334 1.3928 1.4851 1.4817 1.5646 1.5529 1.1132 1.1201 1.5395 1.1144 1.537 1.1142 1.1043 1.1101 1.444 1.0818 1.4316 1.1026 1.4983 1.107 1.1002 1.0979 1.1097 1.0992 1.1042 1.1041 1.1032 1.1039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 12 11 13 15 12 12 16 17 16 19 19 21 21 23 2 2 2 12 12 13 1 1 1 5 5 11 3 3 3 11 11 14 1 1 1 13 13 15 4 4 4 14 14 29 5 5 7 5 5 6 6 6 16 8 8 9 7 7 8 9 9 10 21 21 21 36 36 37 10 10 10 39 39 40 10 10 10 42 42 43 1 2 3 4 5 5 5 6 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 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 14 31 32 34 16 17 17 18 20 20 21 23 24 24 12 13 25 13 25 25 5 11 26 11 26 26 11 14 27 14 27 27 13 15 28 15 28 28 14 29 30 29 30 30 7 18 18 6 33 33 16 19 19 9 18 18 8 35 35 10 22 22 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 111.6339 110.7628 110.2743 110.7121 126.9297 126.9583 105.9083 106.3012 113.2906 120.0914 128.1026 119.4 119.896 115.1525 115.3576 104.496 109.8745 105.3802 109.7833 111.7966 106.7501 107.1359 104.5559 115.6684 108.9368 112.9931 109.5149 105.691 110.5335 105.9095 111.5058 113.4083 107.4806 107.7337 103.6015 112.931 111.5782 112.8588 109.7476 110.6121 103.2281 111.2683 112.3423 109.3713 129.1582 106.0977 124.7439 112.1684 120.909 126.9079 109.5228 133.4419 117.0316 121.853 117.7966 120.1541 127.0258 116.8625 116.1114 116.2421 126.4296 117.3184 111.5804 112.2223 112.1387 105.0622 106.9015 108.5471 109.704 110.342 112.1615 108.1295 106.5913 109.7675 110.4672 112.5534 110.1059 108.7681 106.8732 107.876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 14 14 14 12 12 12 31 31 31 32 32 32 34 34 34 16 16 16 17 17 17 12 12 17 17 12 12 16 16 18 18 17 17 20 20 16 16 20 20 19 19 21 21 19 19 23 23 24 24 21 21 21 24 24 24 21 21 21 23 23 23 2 2 2 13 13 13 25 25 25 2 2 2 12 12 12 25 25 25 3 3 3 11 11 11 27 27 27 1 1 1 13 13 13 28 28 28 5 5 7 7 6 6 16 16 9 9 9 10 10 10 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 21 21 21 21 21 21 12 12 12 14 14 14 11 11 11 13 13 13 15 15 15 12 12 12 12 12 12 16 16 16 16 17 17 17 17 17 17 18 18 16 16 20 20 19 19 20 20 19 19 21 21 21 21 21 21 23 23 23 23 23 23 24 24 24 24 24 24 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 22 22 22 22 22 22 5 11 26 13 15 28 12 13 25 11 14 27 14 29 30 1 11 26 1 11 26 7 18 7 18 6 33 6 33 5 33 16 19 5 18 8 35 9 18 7 35 8 18 10 22 9 22 9 22 39 40 41 39 40 41 42 43 44 42 43 44 1 5 26 1 5 26 1 5 26 3 14 27 3 14 27 3 14 27 1 15 28 1 15 28 1 15 28 4 29 30 4 29 30 4 29 30 6 19 6 19 8 9 8 9 36 37 38 36 37 38 -108.2342 16.2491 136.4067 -15.5031 106.4737 -133.7258 -68.6894 176.1167 56.0325 87.9315 -158.3876 -35.3032 -67.93 55.2165 172.1171 -177.678 63.2423 -65.2986 -3.6069 -122.6865 108.7726 -4.9495 175.2351 179.9741 0.1586 -175.4482 3.2456 -0.3736 178.3202 0.4215 -178.1769 -0.3102 178.9537 -179.9758 -0.1916 0.2503 -179.9458 -173.2886 1.6256 -1.0191 179.1756 -29.0677 156.1357 161.2759 -19.8996 3.5403 -175.3951 156.0017 -22.9338 -46.0368 -165.0675 72.2162 160.2466 41.2159 -81.5004 57.8785 -63.915 175.6888 -148.5447 89.6617 -30.7344 -125.0039 -6.1364 120.3804 -10.3172 108.5502 -124.9329 110.2268 -130.9057 -4.3889 -123.1786 123.2819 -0.5204 114.8228 1.2833 -122.519 -4.3907 -117.9302 118.2675 -108.1156 133.2007 4.8193 8.0441 -110.6395 120.979 130.6447 11.961 -116.4204 176.9886 54.2294 -68.7813 -64.475 172.7658 49.7551 63.2381 -59.5211 177.4681 0.0847 -179.3154 -179.7412 0.8588 179.2475 -5.7483 -1.5314 173.4729 13.3647 130.9761 -106.5327 -167.8221 -50.2107 72.2806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 247 264 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 44 44 44 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= 17020 NPrTT= 87300 LenC2= 13742 LenP2D= 42663. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 1.20D-03 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 48 out of a maximum of 247 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00069 0.00160 0.00224 0.00350 0.00419 0.00849 0.00886 0.00963 0.01114 0.01229 0.01629 0.01666 0.01704 0.01763 0.01884 0.02000 0.02150 0.02592 0.02691 0.03070 0.03180 0.03476 0.03888 0.04274 0.04302 0.04720 0.04914 0.05006 0.05232 0.05455 0.05860 0.05897 0.06151 0.06271 0.06728 0.07022 0.07111 0.07212 0.07266 0.07375 0.07448 0.07521 0.07761 0.08757 0.10724 0.11795 0.12901 0.14411 0.15241 0.15489 0.15889 0.15958 0.15980 0.15996 0.16007 0.16045 0.16064 0.16138 0.16246 0.16388 0.16775 0.17532 0.19699 0.20530 0.21507 0.22403 0.23219 0.23366 0.24583 0.24679 0.24932 0.25000 0.25140 0.25239 0.26033 0.26974 0.27737 0.28071 0.30393 0.30981 0.31392 0.31876 0.32127 0.32182 0.32367 0.32404 0.32579 0.32720 0.33075 0.33165 0.33220 0.33240 0.33341 0.33381 0.33480 0.33651 0.33785 0.33931 0.33978 0.34590 0.34909 0.35676 0.35887 0.36643 0.37886 0.38094 0.39683 0.39751 0.42111 0.42336 0.43079 0.44705 0.46379 0.47065 0.48153 0.49399 0.49550 0.51057 0.51781 0.52344 0.53484 0.55309 0.60144 0.62109 1.52464 RFO step: Lambda=-4.87279715D-08. 1 2 3 0.00147235 0.00000268 0.00000000 0.00000260 0.00000020 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 2.78044 2.85948 2.70345 1.98062 2.75759 1.87730 2.77597 1.88022 2.82941 2.64291 2.67170 2.53448 2.66197 2.58233 2.58451 2.64113 2.56441 2.57225 2.50995 2.60657 2.78944 2.77932 2.95251 2.93117 2.09283 2.08229 2.90367 2.10179 2.89558 2.09003 2.08259 2.09971 2.69769 2.05423 2.70957 2.06756 2.87671 2.07470 2.08806 2.08738 2.07929 2.09163 2.08841 2.07632 2.09467 2.08833 1.90634 1.91393 1.88083 1.91030 2.31570 2.12717 1.84015 1.81891 1.97921 2.08312 2.23577 2.10073 2.16164 2.02017 2.11984 2.01051 1.85009 1.75631 1.83404 1.87568 1.88700 1.81034 1.86360 2.03460 1.88714 1.97092 1.97979 1.91354 1.91823 1.79743 1.90932 1.94316 1.83102 1.93775 1.87621 1.99363 1.90386 1.91638 1.90845 1.85154 1.94385 1.93805 1.92126 1.89989 2.25092 1.85164 2.18063 1.98592 2.11026 2.18660 1.92814 2.30612 2.04892 2.11781 2.05253 2.11030 2.22189 2.02624 2.03505 2.04849 2.17116 2.06159 1.91176 1.93718 1.94501 1.86296 1.90976 1.89519 1.89121 1.93519 1.91197 1.90077 1.92451 1.90028 1.94729 1.94086 1.90736 1.89633 1.88388 1.88627 -1.76423 0.40631 2.49199 0.05145 2.21334 -1.97349 0.88226 -1.24333 2.96837 0.85943 2.85782 -1.28407 0.64137 2.73264 -1.48587 2.35204 0.32255 -1.91957 -0.81219 -2.84167 1.19939 -0.01960 3.12166 -3.14126 0.00001 -3.12711 0.04359 -0.00278 -3.11526 0.00426 3.11525 -0.00414 3.13986 -3.13570 0.00628 -0.00332 -3.14119 -3.05270 0.01287 -0.00641 3.13145 -0.57678 2.64335 2.87871 -0.33120 -0.01142 -3.08910 3.08987 0.01219 0.26194 -1.82321 2.36223 -2.84250 1.35554 -0.74221 0.31579 -1.80449 2.39775 -2.86441 1.29850 -0.78244 -2.93701 -0.86548 1.33542 -0.69422 1.37731 -2.70497 1.25226 -2.95940 -0.75849 -1.18271 3.03375 0.96570 2.78859 0.72187 -1.34619 0.87446 -1.19225 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0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00002 0.00002 0.00004 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00004 -0.00005 0.00001 -0.00003 0.00001 -0.00001 -0.00002 0.00005 0.00000 -0.00002 -0.00003 0.00004 0.00009 -0.00006 -0.00003 0.00002 -0.00010 0.00009 -0.00002 0.00004 -0.00002 0.00007 0.00000 0.00008 -0.00008 -0.00023 -0.00012 -0.00020 -0.00024 -0.00021 -0.00028 -0.00030 -0.00031 -0.00057 -0.00053 -0.00050 0.00001 0.00006 -0.00001 0.00004 0.00010 0.00003 0.00006 0.00002 0.00003 -0.00002 -0.00003 -0.00002 0.00000 0.00001 0.00002 0.00001 -0.00003 -0.00007 -0.00007 -0.00002 0.00006 -0.00009 -0.00008 0.00009 -0.00010 0.00005 0.00016 -0.00001 0.00002 -0.00004 -0.00008 -0.00002 -0.00008 -0.00002 -0.00082 -0.00090 -0.00088 -0.00082 -0.00091 -0.00088 -0.00162 -0.00154 -0.00150 -0.00162 -0.00154 -0.00150 0.00009 0.00007 0.00009 0.00008 0.00005 0.00007 0.00010 0.00008 0.00010 -0.00009 -0.00009 -0.00005 -0.00011 -0.00012 -0.00007 -0.00013 -0.00013 -0.00008 0.00017 0.00024 0.00019 0.00013 0.00020 0.00015 0.00013 0.00020 0.00015 0.00018 0.00018 0.00015 0.00010 0.00010 0.00007 0.00013 0.00013 0.00010 0.00003 0.00006 -0.00001 0.00002 -0.00001 0.00016 -0.00005 0.00012 0.00078 0.00075 0.00075 0.00072 0.00069 0.00069 -0.00001 -0.00029 -0.00012 -0.00015 0.00004 -0.00003 0.00007 0.00002 0.00010 0.00000 -0.00004 -0.00001 0.00002 0.00001 0.00002 0.00005 0.00000 0.00000 -0.00003 0.00012 -0.00002 -0.00004 0.00002 0.00006 0.00002 0.00001 0.00000 0.00000 0.00001 0.00005 0.00001 -0.00003 0.00003 0.00000 -0.00003 0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00004 -0.00002 0.00006 -0.00006 -0.00002 0.00007 0.00002 0.00006 0.00011 -0.00006 -0.00010 0.00008 0.00002 0.00001 -0.00003 -0.00001 0.00020 0.00012 0.00017 -0.00029 -0.00004 0.00015 0.00002 -0.00003 -0.00007 -0.00006 -0.00011 0.00003 0.00005 0.00006 -0.00002 -0.00002 0.00013 -0.00024 -0.00003 -0.00002 0.00002 0.00014 0.00009 0.00017 0.00012 0.00002 -0.00015 -0.00024 -0.00011 0.00000 -0.00001 -0.00009 0.00020 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00006 -0.00001 -0.00004 0.00003 -0.00002 -0.00001 0.00004 -0.00009 0.00003 -0.00007 0.00006 -0.00009 0.00008 0.00008 -0.00005 -0.00005 -0.00014 0.00013 0.00031 -0.00022 -0.00003 0.00002 -0.00026 0.00019 -0.00004 0.00013 -0.00003 -0.00009 -0.00005 -0.00004 0.00001 0.00019 0.00008 0.00002 -0.00006 -0.00009 0.00073 0.00063 0.00063 0.00005 -0.00012 -0.00012 0.00022 0.00022 0.00021 0.00013 0.00012 0.00012 -0.00001 0.00001 0.00007 0.00010 -0.00001 0.00002 -0.00009 -0.00006 0.00004 0.00001 0.00003 0.00007 -0.00001 -0.00003 0.00016 -0.00004 -0.00017 -0.00002 -0.00013 0.00007 0.00003 -0.00013 -0.00003 -0.00027 -0.00057 -0.00035 -0.00059 -0.00036 -0.00315 -0.00341 -0.00337 -0.00315 -0.00341 -0.00337 -0.00432 -0.00409 -0.00402 -0.00432 -0.00410 -0.00402 -0.00005 -0.00012 -0.00011 0.00011 0.00003 0.00004 0.00001 -0.00006 -0.00005 -0.00034 -0.00010 -0.00027 -0.00036 -0.00013 -0.00029 -0.00026 -0.00002 -0.00018 0.00002 -0.00026 0.00014 0.00005 -0.00023 0.00017 0.00013 -0.00016 0.00025 -0.00023 -0.00011 -0.00019 0.00002 0.00014 0.00006 -0.00033 -0.00022 -0.00029 -0.00008 -0.00012 -0.00006 -0.00010 0.00008 0.00023 0.00012 0.00028 0.00278 0.00288 0.00279 0.00254 0.00264 0.00255 2.78042 2.85919 2.70332 1.98047 2.75763 1.87727 2.77604 1.88024 2.82950 2.64291 2.67166 2.53448 2.66199 2.58234 2.58454 2.64118 2.56441 2.57225 2.50992 2.60669 2.78943 2.77928 2.95253 2.93123 2.09286 2.08231 2.90366 2.10178 2.89559 2.09008 2.08260 2.09969 2.69772 2.05423 2.70954 2.06757 2.87673 2.07468 2.08805 2.08739 2.07926 2.09161 2.08847 2.07626 2.09465 2.08840 1.90636 1.91399 1.88094 1.91024 2.31559 2.12725 1.84018 1.81892 1.97918 2.08311 2.23597 2.10085 2.16181 2.01988 2.11980 2.01066 1.85011 1.75629 1.83397 1.87563 1.88689 1.81037 1.86364 2.03466 1.88712 1.97090 1.97993 1.91330 1.91820 1.79741 1.90934 1.94331 1.83111 1.93791 1.87633 1.99365 1.90371 1.91614 1.90834 1.85154 1.94384 1.93796 1.92146 1.89989 2.25092 1.85163 2.18064 1.98592 2.11024 2.18661 1.92812 2.30612 2.04893 2.11787 2.05252 2.11026 2.22192 2.02622 2.03503 2.04853 2.17108 2.06162 1.91170 1.93724 1.94492 1.86304 1.90984 1.89514 1.89117 1.93504 1.91210 1.90109 1.92428 1.90025 1.94730 1.94060 1.90755 1.89629 1.88401 1.88624 -1.76432 0.40626 2.49196 0.05146 2.21353 -1.97341 0.88228 -1.24339 2.96828 0.86015 2.85844 -1.28344 0.64142 2.73252 -1.48598 2.35226 0.32277 -1.91935 -0.81206 -2.84155 1.19951 -0.01961 3.12167 -3.14118 0.00010 -3.12713 0.04361 -0.00287 -3.11532 0.00430 3.11526 -0.00411 3.13994 -3.13571 0.00624 -0.00316 -3.14123 -3.05287 0.01284 -0.00654 3.13152 -0.57675 2.64322 2.87868 -0.33147 -0.01200 -3.08945 3.08929 0.01183 0.25879 -1.82662 2.35886 -2.84565 1.35213 -0.74558 0.31147 -1.80858 2.39374 -2.86872 1.29441 -0.78646 -2.93706 -0.86560 1.33531 -0.69411 1.37734 -2.70493 1.25227 -2.95946 -0.75855 -1.18305 3.03365 0.96543 2.78822 0.72174 -1.34648 0.87421 -1.19227 3.02269 -2.60310 1.55401 -0.59723 -0.49056 -2.61663 1.51532 1.55376 -0.57232 -2.72356 3.01226 0.97516 -1.13011 -1.20466 3.04142 0.93616 0.93984 -1.09726 3.08066 0.00249 -3.14115 -3.13939 0.00016 3.12917 -0.08796 -0.00984 3.05622 -0.03953 2.01330 -2.15530 3.03303 -1.19733 0.91726 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000012 0.009225 0.001472 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.427339e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 17 18 20 21 22 22 22 23 23 23 24 24 24 12 14 11 31 13 32 15 34 12 16 17 17 18 16 20 19 20 19 21 21 23 24 12 13 25 26 14 27 15 28 29 30 18 33 19 35 22 36 37 38 39 40 41 42 43 44 1.4713 1.5132 1.4306 1.0481 1.4593 0.9934 1.469 0.995 1.4973 1.3986 1.4138 1.3412 1.4087 1.3665 1.3677 1.3976 1.357 1.3612 1.3282 1.3793 1.4761 1.4708 1.5624 1.5511 1.1075 1.1019 1.5366 1.1122 1.5323 1.106 1.1021 1.1111 1.4276 1.0871 1.4338 1.0941 1.5223 1.0979 1.105 1.1046 1.1003 1.1068 1.1051 1.0987 1.1085 1.1051 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 12 11 13 15 12 12 16 17 16 19 19 21 21 23 2 2 2 12 12 13 1 1 1 5 5 11 3 3 3 11 11 14 1 1 1 13 13 15 4 4 4 14 14 29 5 5 7 5 5 6 6 6 16 8 8 9 7 7 8 9 9 10 21 21 21 36 36 37 10 10 10 39 39 40 10 10 10 42 42 43 1 2 3 4 5 5 5 6 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 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 14 31 32 34 16 17 17 18 20 20 21 23 24 24 12 13 25 13 25 25 5 11 26 11 26 26 11 14 27 14 27 27 13 15 28 15 28 28 14 29 30 29 30 30 7 18 18 6 33 33 16 19 19 9 18 18 8 35 35 10 22 22 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 109.2252 109.66 107.7638 109.4519 132.6797 121.8778 105.433 104.2157 113.4006 119.354 128.1002 120.3628 123.8527 115.7475 121.4579 115.1935 106.0023 100.6294 105.083 107.4688 108.117 103.7248 106.7763 116.5739 108.1254 112.9257 113.4338 109.6376 109.9066 102.9852 109.3957 111.3351 104.9097 111.0247 107.4989 114.2267 109.0832 109.8004 109.3459 106.0852 111.3745 111.0421 110.0801 108.8555 128.968 106.0912 124.9407 113.7851 120.9087 125.2828 110.4745 132.1311 117.3943 121.3416 117.6012 120.9111 127.3049 116.0951 116.5998 117.3697 124.3985 118.1207 109.5359 110.992 111.4408 106.7399 109.4214 108.5863 108.3585 110.8781 109.5478 108.9064 110.266 108.878 111.5713 111.2031 109.2834 108.6518 107.9385 108.0753 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 14 14 14 12 12 12 31 31 31 32 32 32 34 34 34 16 16 16 17 17 17 12 12 17 17 12 12 16 16 18 18 17 17 20 20 16 16 20 20 19 19 21 21 19 19 23 23 24 24 21 21 21 24 24 24 21 21 21 23 23 23 2 2 2 13 13 13 25 25 25 2 2 2 12 12 12 25 25 25 3 3 3 11 11 11 27 27 27 1 1 1 13 13 13 28 28 28 5 5 7 7 6 6 16 16 9 9 9 10 10 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 21 21 21 21 21 12 12 12 14 14 14 11 11 11 13 13 13 15 15 15 12 12 12 12 12 12 16 16 16 16 17 17 17 17 17 17 18 18 16 16 20 20 19 19 20 20 19 19 21 21 21 21 21 21 23 23 23 23 23 23 24 24 24 24 24 24 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 22 22 22 22 22 5 11 26 13 15 28 12 13 25 11 14 27 14 29 30 1 11 26 1 11 26 7 18 7 18 6 33 6 33 5 33 16 19 5 18 8 35 9 18 7 35 8 18 10 22 9 22 9 22 39 40 41 39 40 41 42 43 44 42 43 44 1 5 26 1 5 26 1 5 26 3 14 27 3 14 27 3 14 27 1 15 28 1 15 28 1 15 28 4 29 30 4 29 30 4 29 30 6 19 6 19 8 9 8 9 36 37 38 36 37 -101.0829 23.2798 142.7808 2.948 126.8153 -113.0725 50.5499 -71.2376 170.075 49.2415 163.7409 -73.5718 36.748 156.5686 -85.1339 134.7619 18.4809 -109.9831 -46.5348 -162.8159 68.7201 -1.1231 178.858 -179.9808 0.0004 -179.1704 2.4976 -0.1594 -178.4914 0.2442 178.4909 -0.2369 179.9009 -179.6626 0.3596 -0.19 -179.977 -174.9065 0.7371 -0.3671 179.419 -33.0469 151.4531 164.938 -18.9763 -0.6544 -176.9926 177.0367 0.6985 15.0079 -104.462 135.346 -162.8635 77.6667 -42.5253 18.0933 -103.3896 137.3812 -164.1184 74.3987 -44.8305 -168.2785 -49.5884 76.514 -39.7758 78.9143 -154.9833 71.7489 -169.561 -43.4585 -67.7645 173.8213 55.3303 159.7743 41.3602 -77.1309 50.1031 -68.3111 173.1978 -149.148 89.0532 -34.2268 -28.1097 -149.9084 86.8115 89.0163 -32.7824 -156.0625 172.603 55.8788 -64.7394 -69.0232 174.2526 53.6344 53.8683 -62.8559 176.5258 0.1476 -179.9675 -179.8703 0.0146 179.2836 -5.0529 -0.5709 175.0925 -2.4244 115.1884 -123.6495 173.6341 -68.7531 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.1875999999998 AuxInfo=1/0/N:22,23,24,15,20,17,21,14,18,13,11,19,16,12,8,7,6,9,10,5,4,3,2,1/E:(2,3)/CRV:5.3,6.3,7.3,9.3,12.3,13.3,15.2,16.2,17.2,18.2/rA:44OOOONN2N2N2N2NCCCCCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s1s5s11;s3s11;s1s13;s4s14;s5s7;s5s6;s6s16;s8s9s18;s7s8;s9s10;s21;s10;s10;s11;s12;s13;s14;s15;s15;s2;s3;s17;s4;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.499344 0.000000 3.255708 3.376872 0.000000 3.676803 4.649188 3.736782 0.000000 2.337910 2.815601 4.689507 4.903049 0.000000 4.087041 4.635071 6.734699 5.805515 2.301205 0.000000 4.518728 2.996502 5.863029 6.906972 2.505980 3.647482 0.000000 6.428677 5.015640 8.126095 8.455169 4.110166 3.778731 2.442003 0.000000 6.921755 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0.85950 0.94040 0.91371 1.14787 1.22786 1.09197 0.34143 0.42452 0.36429 1.13229 0.85950 0.94218 0.90668 1.08242 1.25033 1.13075 0.33471 0.45154 0.35841 1.13229 0.85953 0.94379 0.89449 1.01972 1.29415 1.14735 0.23221 0.49327 0.40471 1.15925 0.83090 0.82966 0.72641 0.98256 0.98926 1.09984 0.11606 0.11952 0.35438 1.15982 0.83025 0.89041 0.76586 0.97285 1.05426 0.87902 0.01589 0.23154 0.23345 1.15969 0.83041 0.87600 0.74574 1.05333 0.99016 0.90130 0.15657 0.12646 0.25641 1.15972 0.83036 0.88089 0.74286 1.09618 0.93377 0.90876 0.21289 0.00401 0.30294 1.15947 0.83061 0.86086 0.71193 0.91658 1.02268 1.06465 -0.06849 0.28027 0.29752 1.15925 0.83107 0.82745 0.69539 0.99559 1.09561 0.96201 0.12189 0.31561 0.09658 1.17443 0.81402 0.74693 0.57496 0.85129 0.94615 0.76563 0.07375 0.21547 -0.01609 1.17449 0.81398 0.75412 0.56828 0.76172 0.83406 0.92696 0.02233 0.05556 0.14625 1.17442 0.81403 0.74816 0.57723 0.75488 0.85180 0.95681 0.03465 0.00803 0.21711 1.17448 0.81390 0.75407 0.55141 0.83878 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0.16606 0.51256 0.24993 0.49957 0.19765 0.50691 0.25278 0.50874 0.25550 0.50341 0.22621 0.51439 0.27629 0.50858 0.24447 0.51196 0.24608 0.51174 0.25101 0.51119 0.25929 -2.5166 -0.5414 1.1171 2.8061 -93.1205 -138.9830 -140.0957 10.6010 -9.1631 5.3886 30.9459 -14.9166 -16.0293 10.6010 -9.1631 5.3886 -211.3167 57.9447 -56.4836 0.0256 -82.2238 34.4335 -45.6590 21.9432 -31.7027 41.8905 -9779.7755 -1725.4484 -957.3143 123.6950 365.4060 -161.7807 -60.2640 416.5668 -144.1474 -2035.9711 -2038.7345 -435.1697 148.6493 61.0363 -11.2902 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.1875999999998 AuxInfo=1/0/N:22,23,24,15,20,17,21,14,18,13,11,19,16,12,8,7,6,9,10,5,4,3,2,1/E:(2,3)/CRV:5.3,6.3,7.3,9.3,12.3,13.3,15.2,16.2,17.2,18.2/rA:44OOOONN2N2N2N2NCCCCCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s1s5s11;s3s11;s1s13;s4s14;s5s7;s5s6;s6s16;s8s9s18;s7s8;s9s10;s21;s10;s10;s11;s12;s13;s14;s15;s15;s2;s3;s17;s4;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.743446 0.000000 3.649121 3.109103 0.000000 3.789669 5.596032 3.141489 0.000000 2.403476 3.168097 4.542733 5.199188 0.000000 4.159694 5.305817 6.544782 6.436918 2.308056 0.000000 4.425033 2.584390 4.633587 6.124705 2.495425 3.641254 0.000000 6.348925 5.004008 6.780301 7.700204 4.116986 3.791013 2.441649 0.000000 6.896994 6.724587 8.274612 8.445615 4.688186 3.082059 4.232640 2.405243 0.000000 9.128951 8.977474 10.466323 10.425156 6.978945 5.151593 6.433278 4.246938 2.313268 0.000000 2.386793 1.430602 2.517076 4.534526 2.603050 4.891896 3.157416 5.546416 6.883054 9.187886 0.000000 1.471343 2.611640 3.723405 4.759339 1.497257 3.712227 3.273231 5.358532 6.171896 8.470149 1.562401 0.000000 2.418088 2.518278 1.459255 3.084389 3.110319 5.116723 3.621084 5.776594 7.047907 9.285606 1.551108 2.396053 0.000000 1.513171 3.748100 2.448981 2.448892 3.283025 5.059024 4.660005 6.646777 7.470517 9.678802 2.416199 2.433261 1.536554 0.000000 2.510225 4.970999 3.291030 1.468981 3.944309 5.131388 5.302655 6.886311 7.426338 9.474454 3.769762 3.584189 2.577038 1.532274 0.000000 3.669356 3.182069 4.906053 5.802605 1.398567 2.330029 1.366511 2.738400 3.701836 6.011364 3.189206 2.652703 3.610432 4.215366 4.730441 0.000000 2.895643 4.578818 5.676018 5.658318 1.413804 1.341191 3.580627 4.525118 4.329223 6.473558 3.906368 2.544888 4.217116 3.976164 4.266046 2.237676 0.000000 4.516111 4.606949 6.138036 6.512517 2.258464 1.408654 2.477862 2.422025 2.431857 4.731256 4.543059 3.742145 4.807124 5.172429 5.372270 1.427557 2.170486 0.000000 5.871514 5.381147 7.006734 7.474971 3.601809 2.598092 2.873994 1.397625 1.361176 3.610312 5.601455 5.034755 5.808133 6.371519 6.483089 2.444877 3.588225 1.433843 0.000000 5.708316 3.772608 5.705218 7.073659 3.642435 4.114538 1.367665 1.357025 3.628689 5.596813 4.495558 4.608344 4.816078 5.886177 6.341385 2.285253 4.455561 2.728625 2.377883 0.000000 8.061025 7.740020 9.151681 9.227286 5.906591 4.321039 5.175452 2.979998 1.328208 1.379339 7.976284 7.377748 8.017084 8.502634 8.331179 4.842109 5.579110 3.657251 2.418275 4.321681 0.000000 8.479557 7.868688 8.989251 9.072429 6.448223 5.204843 5.326234 3.083100 2.523104 2.489840 8.189443 7.838660 8.029322 8.660277 8.391346 5.274185 6.339555 4.341496 3.057766 4.304441 1.522291 0.000000 9.148493 9.282845 10.942858 10.875152 7.018435 5.008268 6.859408 4.937847 2.737744 1.476108 9.405360 8.494294 9.656606 9.906131 9.778211 6.240070 6.320984 4.889892 4.053223 6.213798 2.477865 3.862968 0.000000 10.468038 10.234842 11.606451 11.473500 8.357595 6.551566 7.659513 5.350357 3.694942 1.470753 10.489875 9.844305 10.495250 10.923615 10.620988 7.344560 7.873478 6.105494 4.916128 6.702770 2.515128 2.918697 2.495635 0.000000 2.658510 2.036339 2.676741 4.843093 3.479281 5.778654 4.192950 6.605121 7.920332 10.231494 1.107480 2.137319 2.159579 2.675132 4.185190 4.221016 4.672873 5.551792 6.653815 5.523695 9.044156 9.290966 10.383130 11.554898 0.000000 2.077247 3.072360 4.565772 5.696984 2.117188 4.079181 3.900424 5.916568 6.610579 8.877840 2.235296 1.101903 3.368405 3.284590 4.494825 3.265497 2.883829 4.241976 5.543071 5.200861 7.879693 8.491795 8.740767 10.299613 2.407388 0.000000 2.931003 2.762131 2.114635 3.191917 2.904951 4.601953 3.012886 4.916522 6.207812 8.386157 2.188330 2.760290 1.112217 2.200353 2.682614 3.049249 3.953683 4.130723 4.984581 4.045988 7.087081 7.000064 8.866581 9.538815 3.081096 3.835422 0.000000 2.125879 4.209556 2.512196 2.651822 4.213305 6.070784 5.561316 7.666116 8.551208 10.772542 2.872070 3.101818 2.166899 1.105998 2.172379 5.203534 4.910906 6.220581 7.435634 6.825309 9.598568 9.751231 10.970826 12.026081 2.692454 3.723889 3.073768 0.000000 2.743750 5.824676 4.240927 2.066282 4.447689 5.394535 6.145325 7.644470 7.909672 9.894688 4.523088 4.067287 3.526373 2.185183 1.102057 5.400517 4.482009 5.892307 7.080053 7.199370 8.842642 9.015277 10.081649 11.053157 4.808874 4.813925 3.723533 2.542883 0.000000 2.803763 4.951475 3.723419 2.140621 3.511711 4.350687 4.732314 6.024490 6.443160 8.430936 3.921464 3.591046 2.791374 2.179800 1.111120 4.087290 3.710913 4.541532 5.563466 5.629013 7.291391 7.330464 8.789360 9.545380 4.586231 4.580353 2.454788 3.094619 1.800167 0.000000 4.011805 1.048100 3.611846 5.774519 2.816539 4.687437 1.568354 3.963948 5.773522 7.994581 2.038150 2.798474 2.832606 4.084914 5.084897 2.410446 4.194101 3.795386 4.419259 2.725160 6.743451 6.848036 8.363505 9.226865 2.922231 3.369851 2.656151 4.759170 5.973393 4.832604 0.000000 4.292763 2.716607 0.993426 4.065241 4.796282 6.843474 4.409364 6.579122 8.307711 10.484946 2.612086 4.045249 2.000222 3.287967 4.193916 4.947343 6.057169 6.254152 6.991873 5.394923 9.147774 8.928326 11.011356 11.603307 2.794182 4.823276 2.452161 3.396961 5.177512 4.487158 3.240044 0.000000 2.695038 5.189157 5.988892 5.652001 2.181610 2.159797 4.574673 5.608103 5.241083 7.269482 4.287930 2.784002 4.558375 3.952814 4.190795 3.270670 1.087051 3.230163 4.623896 5.523140 6.473632 7.281974 6.989613 8.659657 4.861972 2.931761 4.488443 4.753629 4.144477 3.817450 4.980720 6.493293 0.000000 3.951499 5.041416 2.332186 0.994970 5.187663 6.643466 5.760006 7.453919 8.474973 10.500310 4.135932 4.677579 2.617497 2.474514 2.030108 5.656719 5.874201 6.519821 7.406875 6.695774 9.239862 9.000262 11.021340 11.542201 4.440231 5.646235 2.754781 2.638814 2.873735 2.578635 5.262621 3.199539 6.006075 0.000000 6.466123 3.967563 5.905000 7.580463 4.560927 5.207122 2.093793 2.090018 4.491363 6.239025 4.936780 5.333752 5.250667 6.493881 7.007812 3.274561 5.491984 3.822630 3.351960 1.094106 4.986087 4.739013 6.965684 7.208784 5.895424 5.915890 4.516390 7.358375 7.940247 6.358159 2.984079 5.427611 6.543143 7.080840 0.000000 7.696338 6.974341 7.954435 8.122386 5.754193 4.826640 4.500247 2.483610 2.640880 3.391409 7.295579 7.069086 7.055936 7.758826 7.510221 4.556251 5.814847 3.831079 2.665962 3.521526 2.154175 1.097883 4.627298 3.998392 8.401873 7.801495 6.004523 8.835694 8.207457 6.472269 5.967420 7.882129 6.789790 7.994115 3.947572 0.000000 9.254254 8.243490 9.538824 9.880738 7.142943 6.051339 5.716385 3.354204 3.216913 2.868882 8.731269 8.496030 8.653167 9.416867 9.245500 5.873189 7.157867 5.060494 3.675202 4.524291 2.177946 1.104955 4.266718 3.000602 9.823098 9.115154 7.631786 10.489647 9.930148 8.213026 7.201107 9.372405 8.145198 9.725107 4.737704 1.767793 0.000000 9.016541 8.696435 9.535173 9.295988 7.134681 5.756327 6.203048 4.096070 3.266526 2.765460 8.909897 8.523198 8.601110 9.129675 8.683529 6.059122 6.909158 5.071331 3.924311 5.264168 2.183304 1.104594 4.168752 2.793746 10.014758 9.225625 7.543242 10.223908 9.248740 7.590566 7.700484 9.544341 7.774947 9.293882 5.705671 1.797766 1.794184 0.000000 8.154071 8.490572 10.148163 10.069096 6.065166 4.001917 6.169265 4.532475 2.246546 2.100642 8.521614 7.524887 8.814288 8.985986 8.904979 5.407746 5.293647 4.037024 3.445688 5.708179 2.540842 4.046228 1.100313 3.398362 9.468480 7.734096 8.087703 10.032297 9.169663 7.957009 7.621627 10.261668 5.926105 10.242779 6.570013 4.586152 4.613895 4.456192 0.000000 9.710707 9.567218 11.478720 11.651255 7.489088 5.624125 7.180834 5.238210 3.331275 2.137408 9.806564 8.929282 10.200299 10.528726 10.530605 6.665987 6.881355 5.407851 4.523992 6.476291 3.113558 4.448204 1.106841 2.921744 10.755040 9.082523 9.448336 11.573958 10.866623 9.574973 8.648740 11.476438 7.572568 11.744128 7.143644 5.227856 4.617516 4.887651 1.795835 0.000000 9.782108 10.208752 11.716300 11.401457 7.776977 5.630996 7.808452 5.930102 3.634170 2.119403 10.235218 9.249079 10.412566 10.547790 10.304028 7.101177 6.942329 5.704827 4.972881 7.210670 3.275949 4.521983 1.105137 2.641996 11.205284 9.497695 9.620009 11.610767 10.520602 9.303474 9.308401 11.847328 7.500953 11.624024 7.986676 5.346514 4.979526 4.582176 1.809533 1.799437 0.000000 10.654036 10.152696 11.442377 11.405879 8.546836 6.940061 7.571656 5.190832 3.979596 2.135088 10.495336 10.002962 10.430350 10.976562 10.665561 7.430494 8.217944 6.311705 5.016606 6.500384 2.667767 2.476340 3.428567 1.098740 11.581714 10.534496 9.425893 12.077693 11.184305 9.583263 9.122101 11.381564 9.074127 11.403213 6.870006 3.563773 2.288248 2.288575 4.225768 3.789873 3.712400 0.000000 10.752663 10.848590 12.005842 11.583753 8.776256 6.838671 8.298224 6.090229 4.252998 2.137997 10.982006 10.265972 10.881302 11.188728 10.748511 7.866844 8.165958 6.568920 5.509029 7.431249 3.146128 3.482499 2.900207 1.108451 12.046932 10.751791 9.916717 12.292231 11.101829 9.657556 9.862801 12.081434 8.864863 11.733154 8.001796 4.510637 3.767971 3.032756 3.745425 3.529562 2.639298 1.793014 0.000000 11.233112 10.880413 12.449436 12.445620 9.048874 7.236889 8.316870 5.983966 4.368783 2.111362 11.200175 10.532398 11.318240 11.769366 11.546817 8.029285 8.559989 6.798116 5.599295 7.328879 3.307565 3.833645 2.650255 1.105095 12.244849 10.905116 10.393369 12.864512 11.972569 10.488413 9.871903 12.407909 9.337855 12.499325 7.788552 4.909176 3.704810 3.833367 3.707104 2.675542 2.727219 1.782248 1.791652 0.000000 0.4975212 0.1057051 0.1030652 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= 266 266 266 266 266 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 17020 NPrTT= 87300 LenC2= 13937 LenP2D= 43281. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 1.48D-03 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 263 263 264 265 265 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1172.99431040932 -1173.10888061160 -0.114570202282 -1173.18853145199 -0.079650840392 -1172.30137355096 0.887157901036 -1173.26952653362 -0.968152982659 -1173.34252959187 -0.073003058255 -1173.36203802597 -0.019508434103 -1173.36288730125 -0.000849275278 -1173.36295598178 -0.000068680532 -1173.36297951856 -0.000023536776 -1173.36288896808 0.000090550477 -1173.36288870080 0.000000267284 -1173.36288948652 -0.000000785717 -1173.36288981485 -0.000000328335 -1173.36288986942 -0.000000054564 -1173.36288987132 -0.000000001904 -1173.36288987187 -0.000000000548 -1173.36288987187 0.000000000000 -1173.36288987192 -0.000000000047 -1173.36288987 19 1.168436259051e+03 -6.959887080477e+03 2.509325475366e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188548. IVT= 257198 IEndB= 257198 NGot= 939524096 MDV= 165429429 LenX= 165429429 LenY= 165350588 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.90123363e-01 -2.13004193e-01 4.39489999e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001893670 0.002139162 -0.017525877 -0.018387053 0.004031149 0.023161729 0.027451980 0.007190467 -0.003416908 0.013915044 -0.011817503 0.020366886 -0.011870817 -0.003291970 0.004053415 -0.007636967 -0.007121421 -0.000809395 0.015948085 -0.004474861 -0.002583989 -0.000089661 0.010172303 0.001363297 -0.002714244 0.002222079 0.003204440 -0.001165440 -0.012622588 0.001961525 -0.001641202 -0.001639609 0.000697476 -0.004139558 0.007563464 -0.017496320 0.001576563 -0.002090879 -0.008831292 -0.001644242 -0.009204164 0.000007371 -0.007102943 0.001359699 0.001337545 -0.010667911 -0.002442567 0.002553511 0.002786025 0.020891835 0.006706910 0.014218496 0.005345861 -0.002217822 -0.003340035 -0.006471388 -0.000750719 -0.008270648 -0.003550925 0.001867673 0.003926853 -0.001273813 -0.019605322 0.008355331 0.011966915 0.013576403 0.008286582 0.010796089 -0.005943769 -0.004624948 0.007854475 -0.000651480 0.003467387 -0.006049273 -0.006058267 -0.003443665 -0.001647902 0.010852585 -0.006772884 0.001362956 -0.006810333 -0.000188451 -0.002893860 0.010552117 -0.003540075 0.001523784 -0.005127306 0.000756158 0.003869923 -0.006725808 -0.003608613 -0.000671433 -0.001973486 0.002217515 0.003960836 0.004481273 0.000120635 -0.001351306 -0.001392242 0.006960965 -0.001223701 -0.003709869 0.001261171 -0.004889480 -0.001776352 -0.001145557 -0.004018998 -0.006042023 -0.004303477 -0.000725430 -0.001055958 -0.003362892 -0.005369753 0.002570718 -0.001759681 -0.002892655 0.005242359 -0.003625700 -0.000137270 0.002403914 0.000832338 -0.001780950 0.001809847 0.000647888 -0.001254269 0.001126015 0.001668769 -0.002452185 0.001987463 0.002542551 0.001109156 -0.001379936 0.027451980 0.007399081 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1173.39084817150 -1173.39087623897 -0.000028067471 -1173.39087583246 0.000000406505 -1173.39087639613 -0.000000563670 -1173.39087641343 -0.000000017298 -1173.39087642152 -0.000000008090 -1173.39087642173 -0.000000000212 -1173.39087642190 -0.000000000167 -1173.39087642187 0.000000000033 -1173.39087642 9 1.168183949945e+03 -6.983470485228e+03 2.520613285278e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188548. IVT= 257198 IEndB= 257198 NGot= 939524096 MDV= 165429429 LenX= 165429429 LenY= 165350588 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13246 0.85926 0.95084 0.91876 1.17198 1.10690 1.11082 0.33857 0.32306 0.34415 1.13230 0.85946 0.93911 0.91371 1.13099 1.08129 1.23816 0.29652 0.38046 0.46523 1.13233 0.85948 0.94239 0.92008 1.14437 1.09613 1.20305 0.41573 0.32785 0.42215 1.13235 0.85950 0.94669 0.90490 1.21941 1.12803 1.08805 0.45270 0.38092 0.33600 1.15925 0.83089 0.83156 0.71037 0.99132 1.04056 1.04313 0.12420 0.23599 0.22650 1.15987 0.83019 0.89479 0.77760 0.99878 0.98999 0.90204 0.07679 0.24761 0.15620 1.15958 0.83051 0.86108 0.77576 1.06985 0.97994 0.93236 0.26100 0.20934 0.14687 1.15974 0.83032 0.88388 0.74902 1.05447 0.91113 0.96590 0.15208 0.10583 0.25077 1.15940 0.83070 0.85644 0.68866 0.93470 0.98453 1.10720 -0.02732 0.28743 0.27125 1.15918 0.83117 0.82298 0.67824 0.97191 1.14802 0.95631 0.08107 0.38505 0.06354 1.17441 0.81398 0.73496 0.58605 0.89757 0.81032 0.85495 0.19392 0.09392 0.08195 1.17452 0.81400 0.74954 0.59786 0.73445 0.79241 0.98125 0.04228 0.03817 0.19125 1.17440 0.81405 0.73938 0.56018 0.82506 0.88433 0.85324 0.10950 0.06067 0.12927 1.17448 0.81397 0.74921 0.55120 0.90312 0.90886 0.73114 0.14838 0.02556 0.07307 1.17442 0.81420 0.74849 0.60981 0.87457 0.91325 0.79898 0.13886 0.13043 0.11872 1.17427 0.81403 0.76407 0.25915 0.87757 0.87580 0.84093 0.04951 0.06576 0.05533 1.17443 0.81412 0.78264 0.44117 0.86322 0.82536 0.87173 0.09342 0.15816 0.17056 1.17425 0.81389 0.75427 0.42294 0.91345 0.84930 0.86030 0.00142 0.18300 0.12997 1.17441 0.81402 0.77588 0.34962 0.88312 0.83725 0.83165 0.08045 0.09351 0.16417 1.17444 0.81420 0.78110 0.46437 0.83320 0.87719 0.85196 0.19388 0.16614 0.18719 1.17450 0.81427 0.78018 0.28182 0.83186 0.76434 0.91247 -0.04905 0.14244 0.07052 1.17417 0.81430 0.72672 0.70364 0.95974 0.93135 0.85087 0.28380 0.18881 0.13496 1.17424 0.81438 0.73432 0.70885 0.98626 0.94469 0.76162 0.23101 0.19630 0.08051 1.17424 0.81439 0.73311 0.71274 0.84259 0.94617 0.90560 0.12667 0.21780 0.16305 0.51261 0.22786 0.51598 0.20839 0.51470 0.24712 0.51139 0.22695 0.51514 0.25532 0.51355 0.29817 0.43773 0.16122 0.47706 0.15629 0.50941 0.20535 0.47840 0.15232 0.51553 0.23357 0.50592 0.20878 0.50408 0.24674 0.50743 0.25695 0.50050 0.19106 0.50954 0.25486 0.51165 0.26667 0.51357 0.22654 0.50909 0.24916 0.51065 0.24839 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 O O O O N N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.256807 -0.437238 -0.463559 -0.448563 -0.193775 -0.033869 -0.226290 -0.063145 -0.092993 -0.097462 -0.242026 -0.115734 -0.150091 -0.078996 -0.321734 0.223569 -0.194815 -0.102789 -0.004086 -0.343662 0.276646 -0.768372 -0.632181 -0.636374 0.259534 0.275630 0.238180 0.261655 0.229537 0.188276 0.401055 0.366653 0.285237 0.369280 0.250893 0.285298 0.249179 0.235616 0.308443 0.235598 0.221677 0.259896 0.241752 0.240958 0.00000 -3.19388444e+00 -5.37930919e-02 5.71456409e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.1180 -0.1367 1.4525 8.2481 -118.2980 -154.7776 -134.0717 18.2995 -15.8744 0.9928 17.4178 -19.0618 1.6440 18.2995 -15.8744 0.9928 -473.8135 53.6935 -35.6078 -82.7467 8.1837 -1.7034 -37.0995 34.3254 -18.2963 42.3786 -9875.3155 -1710.0917 -1340.8186 460.1444 -26.7459 -273.9490 64.8841 358.4072 -14.5664 -2266.9431 -1950.4103 -484.7552 54.1940 49.2553 -11.5595 0 -1173.3908764 5.018E-9 1.893E-5 12.9496874,-14.1719963,1.2223089,13.6052058,-11.8022377,0.7381262 C01 [X(C14H20N6O4)] -3.1938844 -0.0537931 0.5714564 @ 0.000017177 0.000021014 0.000051329 -0.000022659 -0.000053567 -0.000014803 0.000002638 -0.000009586 -0.000001399 0.000016815 -0.000014886 0.000011722 -0.000040701 -0.000036980 -0.000013015 -0.000006534 -0.000005899 -0.000009491 0.000002439 -0.000001173 0.000000398 0.000023076 0.000020696 0.000029017 0.000028917 -0.000025655 0.000024253 -0.000020784 0.000011885 -0.000010555 -0.000037450 0.000064488 0.000011527 0.000071110 0.000003324 0.000009481 0.000002087 -0.000029670 0.000001577 -0.000040728 0.000007295 -0.000062073 -0.000039643 0.000007016 -0.000031404 0.000006685 0.000009007 0.000007351 0.000007605 0.000023859 0.000002027 -0.000008058 0.000007647 0.000017048 -0.000030624 -0.000016588 -0.000032962 -0.000032044 -0.000002224 -0.000004644 0.000018753 0.000027921 0.000004590 0.000014238 -0.000022983 0.000014014 -0.000004691 0.000015726 -0.000004465 -0.000004804 -0.000002805 0.000006912 0.000006197 -0.000000606 -0.000002801 -0.000006750 0.000003072 -0.000002977 0.000001732 0.000003351 0.000008036 0.000011656 -0.000001955 -0.000000988 0.000006682 0.000000836 -0.000007672 0.000007098 -0.000008884 -0.000004466 0.000052236 0.000016800 0.000002854 0.000000390 -0.000004476 0.000000149 -0.000002420 0.000005614 -0.000003048 0.000004263 0.000006111 0.000000196 0.000006461 -0.000003636 0.000011305 -0.000001944 0.000007491 -0.000005715 -0.000006099 -0.000007426 0.000003109 -0.000004280 -0.000001804 -0.000004321 -0.000004797 -0.000002768 -0.000000434 -0.000005033 -0.000002229 0.000013740 0.000007185 -0.000004672 -0.000011620 0.000005456 -0.000006633 -0.000000435 0.000000181 0.000001098 -0.000003676 -0.000001029 0.000002854 0.000002330 316.1875999999998 AuxInfo=1/0/N:22,23,24,15,20,17,21,14,18,13,11,19,16,12,8,7,6,9,10,5,4,3,2,1/E:(2,3)/CRV:5.3,6.3,7.3,9.3,12.3,13.3,15.2,16.2,17.2,18.2/rA:44OOOONN2N2N2N2NCCCCCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s1s5s11;s3s11;s1s13;s4s14;s5s7;s5s6;s6s16;s8s9s18;s7s8;s9s10;s21;s10;s10;s11;s12;s13;s14;s15;s15;s2;s3;s17;s4;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000213227 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C14H20N6O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 316.1875999999998 0 1 AuxInfo=1/0/N:22,23,24,15,20,17,21,14,18,13,11,19,16,12,8,7,6,9,10,5,4,3,2,1/E:(2,3)/CRV:5.3,6.3,7.3,9.3,12.3,13.3,15.2,16.2,17.2,18.2/rA:44OOOONN2N2N2N2NCCCCCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s1s5s11;s3s11;s1s13;s4s14;s5s7;s5s6;s6s16;s8s9s18;s7s8;s9s10;s21;s10;s10;s11;s12;s13;s14;s15;s15;s2;s3;s17;s4;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24401.inp" -scrdir="/scratch/" chk=000213227-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 000213227 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 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000284 0.000063 0.121766 0.026086 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.401672e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2121.2823943344 280 656 280 89 89 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 44 44 44 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 0 316.1875999999998 AuxInfo=1/0/N:22,23,24,15,20,17,21,14,18,13,11,19,16,12,8,7,6,9,10,5,4,3,2,1/E:(2,3)/CRV:5.3,6.3,7.3,9.3,12.3,13.3,15.2,16.2,17.2,18.2/rA:44OOOONN2N2N2N2NCCCCCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s1s5s11;s3s11;s1s13;s4s14;s5s7;s5s6;s6s16;s8s9s18;s7s8;s9s10;s21;s10;s10;s11;s12;s13;s14;s15;s15;s2;s3;s17;s4;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.743445 0.000000 3.649121 3.109103 0.000000 3.789669 5.596033 3.141489 0.000000 2.403476 3.168097 4.542733 5.199188 0.000000 4.159693 5.305817 6.544782 6.436917 2.308055 0.000000 4.425032 2.584390 4.633587 6.124705 2.495425 3.641253 0.000000 6.348925 5.004008 6.780302 7.700204 4.116986 3.791014 2.441650 0.000000 6.896994 6.724587 8.274612 8.445615 4.688185 3.082059 4.232641 2.405243 0.000000 9.128951 8.977474 10.466323 10.425156 6.978945 5.151594 6.433278 4.246938 2.313268 0.000000 2.386792 1.430602 2.517076 4.534526 2.603051 4.891895 3.157416 5.546417 6.883054 9.187886 0.000000 1.471343 2.611640 3.723405 4.759339 1.497257 3.712226 3.273230 5.358532 6.171895 8.470149 1.562401 0.000000 2.418087 2.518278 1.459255 3.084389 3.110319 5.116724 3.621084 5.776594 7.047907 9.285607 1.551109 2.396054 0.000000 1.513171 3.748100 2.448981 2.448892 3.283025 5.059024 4.660005 6.646777 7.470517 9.678802 2.416199 2.433261 1.536554 0.000000 2.510226 4.970999 3.291029 1.468981 3.944310 5.131388 5.302654 6.886311 7.426338 9.474454 3.769762 3.584189 2.577038 1.532273 0.000000 3.669355 3.182069 4.906052 5.802605 1.398568 2.330029 1.366510 2.738400 3.701836 6.011364 3.189206 2.652703 3.610433 4.215366 4.730441 0.000000 2.895643 4.578818 5.676017 5.658318 1.413804 1.341190 3.580626 4.525118 4.329223 6.473558 3.906368 2.544888 4.217116 3.976164 4.266046 2.237676 0.000000 4.516110 4.606949 6.138036 6.512516 2.258463 1.408654 2.477862 2.422026 2.431857 4.731256 4.543059 3.742145 4.807125 5.172429 5.372270 1.427557 2.170485 0.000000 5.871513 5.381146 7.006733 7.474970 3.601808 2.598092 2.873993 1.397625 1.361177 3.610313 5.601455 5.034755 5.808132 6.371518 6.483089 2.444877 3.588225 1.433844 0.000000 5.708315 3.772608 5.705218 7.073659 3.642435 4.114538 1.367666 1.357026 3.628690 5.596814 4.495558 4.608343 4.816078 5.886176 6.341385 2.285252 4.455561 2.728626 2.377883 0.000000 8.061025 7.740020 9.151681 9.227286 5.906591 4.321039 5.175452 2.979997 1.328208 1.379339 7.976284 7.377748 8.017084 8.502634 8.331180 4.842109 5.579110 3.657251 2.418275 4.321682 0.000000 8.479557 7.868688 8.989252 9.072429 6.448224 5.204844 5.326235 3.083100 2.523104 2.489840 8.189443 7.838660 8.029322 8.660277 8.391346 5.274185 6.339555 4.341497 3.057767 4.304441 1.522291 0.000000 9.148492 9.282845 10.942858 10.875151 7.018434 5.008268 6.859408 4.937847 2.737744 1.476108 9.405360 8.494294 9.656606 9.906131 9.778210 6.240070 6.320984 4.889892 4.053224 6.213798 2.477864 3.862968 0.000000 10.468038 10.234843 11.606451 11.473500 8.357595 6.551567 7.659513 5.350357 3.694943 1.470754 10.489876 9.844306 10.495251 10.923615 10.620989 7.344560 7.873479 6.105495 4.916129 6.702771 2.515129 2.918697 2.495635 0.000000 2.658510 2.036339 2.676741 4.843093 3.479281 5.778654 4.192949 6.605122 7.920332 10.231494 1.107480 2.137319 2.159579 2.675132 4.185190 4.221016 4.672873 5.551792 6.653815 5.523695 9.044157 9.290966 10.383130 11.554898 0.000000 2.077247 3.072359 4.565772 5.696984 2.117188 4.079180 3.900423 5.916568 6.610578 8.877840 2.235296 1.101903 3.368405 3.284590 4.494825 3.265497 2.883829 4.241975 5.543070 5.200861 7.879693 8.491794 8.740766 10.299613 2.407388 0.000000 2.931003 2.762131 2.114635 3.191918 2.904950 4.601953 3.012885 4.916522 6.207812 8.386157 2.188330 2.760290 1.112217 2.200354 2.682614 3.049249 3.953683 4.130722 4.984580 4.045987 7.087080 7.000064 8.866581 9.538815 3.081096 3.835422 0.000000 2.125879 4.209556 2.512195 2.651823 4.213305 6.070784 5.561315 7.666116 8.551208 10.772542 2.872070 3.101818 2.166898 1.105998 2.172379 5.203534 4.910905 6.220581 7.435633 6.825309 9.598568 9.751231 10.970826 12.026081 2.692454 3.723889 3.073769 0.000000 2.743750 5.824675 4.240927 2.066282 4.447689 5.394536 6.145325 7.644470 7.909672 9.894688 4.523088 4.067287 3.526373 2.185183 1.102057 5.400518 4.482009 5.892307 7.080053 7.199371 8.842643 9.015277 10.081650 11.053158 4.808875 4.813925 3.723533 2.542883 0.000000 2.803763 4.951475 3.723419 2.140620 3.511711 4.350687 4.732313 6.024491 6.443160 8.430936 3.921464 3.591046 2.791374 2.179799 1.111120 4.087291 3.710913 4.541532 5.563466 5.629013 7.291392 7.330464 8.789360 9.545381 4.586231 4.580353 2.454789 3.094619 1.800167 0.000000 4.011805 1.048100 3.611846 5.774519 2.816539 4.687437 1.568354 3.963948 5.773522 7.994581 2.038150 2.798474 2.832606 4.084914 5.084898 2.410446 4.194101 3.795387 4.419259 2.725160 6.743452 6.848037 8.363505 9.226865 2.922231 3.369850 2.656151 4.759170 5.973394 4.832604 0.000000 4.292763 2.716607 0.993426 4.065241 4.796282 6.843474 4.409364 6.579123 8.307711 10.484946 2.612086 4.045250 2.000222 3.287967 4.193916 4.947343 6.057170 6.254152 6.991873 5.394923 9.147774 8.928326 11.011356 11.603308 2.794182 4.823276 2.452161 3.396961 5.177512 4.487158 3.240045 0.000000 2.695037 5.189157 5.988891 5.652001 2.181610 2.159797 4.574673 5.608103 5.241082 7.269482 4.287930 2.784002 4.558375 3.952813 4.190795 3.270671 1.087051 3.230163 4.623896 5.523140 6.473632 7.281974 6.989613 8.659657 4.861972 2.931761 4.488443 4.753629 4.144476 3.817450 4.980720 6.493293 0.000000 3.951498 5.041416 2.332186 0.994971 5.187662 6.643465 5.760005 7.453919 8.474972 10.500309 4.135931 4.677578 2.617496 2.474513 2.030107 5.656719 5.874200 6.519821 7.406874 6.695773 9.239862 9.000262 11.021340 11.542201 4.440230 5.646235 2.754781 2.638813 2.873734 2.578634 5.262620 3.199539 6.006074 0.000000 6.466123 3.967563 5.905001 7.580463 4.560927 5.207122 2.093794 2.090018 4.491363 6.239025 4.936780 5.333751 5.250667 6.493881 7.007812 3.274561 5.491985 3.822630 3.351959 1.094106 4.986087 4.739013 6.965683 7.208784 5.895424 5.915889 4.516389 7.358375 7.940247 6.358159 2.984080 5.427612 6.543143 7.080840 0.000000 7.696337 6.974341 7.954435 8.122386 5.754193 4.826640 4.500247 2.483610 2.640880 3.391409 7.295580 7.069086 7.055936 7.758826 7.510220 4.556251 5.814847 3.831080 2.665962 3.521526 2.154176 1.097883 4.627298 3.998393 8.401872 7.801494 6.004523 8.835693 8.207457 6.472269 5.967420 7.882129 6.789790 7.994115 3.947572 0.000000 9.254254 8.243490 9.538825 9.880738 7.142944 6.051339 5.716386 3.354204 3.216914 2.868883 8.731270 8.496030 8.653168 9.416867 9.245500 5.873189 7.157867 5.060495 3.675202 4.524292 2.177947 1.104956 4.266718 3.000603 9.823099 9.115154 7.631786 10.489647 9.930149 8.213027 7.201107 9.372405 8.145198 9.725107 4.737704 1.767793 0.000000 9.016540 8.696435 9.535172 9.295987 7.134680 5.756327 6.203048 4.096069 3.266526 2.765460 8.909897 8.523198 8.601110 9.129675 8.683529 6.059121 6.909158 5.071331 3.924311 5.264168 2.183304 1.104593 4.168752 2.793747 10.014758 9.225624 7.543242 10.223908 9.248740 7.590566 7.700484 9.544340 7.774946 9.293881 5.705670 1.797765 1.794185 0.000000 8.154070 8.490572 10.148162 10.069095 6.065165 4.001917 6.169265 4.532475 2.246546 2.100642 8.521614 7.524887 8.814288 8.985986 8.904979 5.407746 5.293646 4.037024 3.445689 5.708180 2.540843 4.046228 1.100314 3.398362 9.468480 7.734095 8.087703 10.032297 9.169663 7.957009 7.621627 10.261668 5.926105 10.242778 6.570013 4.586152 4.613896 4.456193 0.000000 9.710706 9.567218 11.478720 11.651255 7.489088 5.624125 7.180834 5.238209 3.331275 2.137408 9.806564 8.929282 10.200300 10.528726 10.530605 6.665987 6.881355 5.407851 4.523993 6.476291 3.113557 4.448204 1.106841 2.921744 10.755040 9.082523 9.448335 11.573958 10.866624 9.574973 8.648740 11.476438 7.572569 11.744128 7.143643 5.227856 4.617515 4.887651 1.795836 0.000000 9.782107 10.208752 11.716299 11.401457 7.776977 5.630996 7.808452 5.930102 3.634170 2.119402 10.235219 9.249079 10.412566 10.547790 10.304028 7.101176 6.942330 5.704827 4.972881 7.210671 3.275949 4.521983 1.105137 2.641996 11.205285 9.497695 9.620009 11.610767 10.520602 9.303474 9.308401 11.847329 7.500953 11.624024 7.986676 5.346513 4.979526 4.582176 1.809534 1.799438 0.000000 10.654036 10.152696 11.442377 11.405879 8.546836 6.940062 7.571656 5.190831 3.979596 2.135088 10.495336 10.002962 10.430350 10.976562 10.665561 7.430494 8.217944 6.311705 5.016606 6.500384 2.667767 2.476340 3.428567 1.098740 11.581713 10.534495 9.425892 12.077693 11.184306 9.583263 9.122101 11.381564 9.074127 11.403212 6.870005 3.563773 2.288248 2.288575 4.225769 3.789873 3.712400 0.000000 10.752663 10.848590 12.005842 11.583753 8.776256 6.838672 8.298225 6.090229 4.252998 2.137997 10.982006 10.265972 10.881303 11.188728 10.748511 7.866844 8.165959 6.568920 5.509029 7.431250 3.146129 3.482500 2.900207 1.108452 12.046932 10.751791 9.916717 12.292231 11.101830 9.657557 9.862802 12.081434 8.864863 11.733154 8.001796 4.510638 3.767971 3.032756 3.745426 3.529562 2.639298 1.793015 0.000000 11.233112 10.880413 12.449436 12.445620 9.048873 7.236889 8.316870 5.983966 4.368783 2.111361 11.200175 10.532398 11.318240 11.769366 11.546817 8.029285 8.559989 6.798117 5.599295 7.328880 3.307564 3.833645 2.650255 1.105094 12.244849 10.905116 10.393369 12.864512 11.972569 10.488413 9.871903 12.407909 9.337855 12.499325 7.788552 4.909176 3.704811 3.833368 3.707104 2.675541 2.727218 1.782248 1.791652 0.000000 C14H20N6O4 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 0 316.1875999999998 AuxInfo=1/0/N:22,23,24,15,20,17,21,14,18,13,11,19,16,12,8,7,6,9,10,5,4,3,2,1/E:(2,3)/CRV:5.3,6.3,7.3,9.3,12.3,13.3,15.2,16.2,17.2,18.2/rA:44OOOONN2N2N2N2NCCCCCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s1s5s11;s3s11;s1s13;s4s14;s5s7;s5s6;s6s16;s8s9s18;s7s8;s9s10;s21;s10;s10;s11;s12;s13;s14;s15;s15;s2;s3;s17;s4;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4975212 0.1057051 0.1030652 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= 17020 NPrTT= 87300 LenC2= 13937 LenP2D= 43281. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 1.48D-03 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 265 265 265 266 266 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1173.03051092410 -1173.13232047443 -0.101809550332 -1173.18787739028 -0.055556915843 -1172.53550827144 0.652369118836 -1173.33204568511 -0.796537413671 -1173.38321135490 -0.051165669791 -1173.39031926567 -0.007107910764 -1173.39083256034 -0.000513294671 -1173.39086416500 -0.000031604661 -1173.39087674331 -0.000012578308 -1173.39084632119 0.000030422119 -1173.39084625372 0.000000067466 -1173.39084671905 -0.000000465328 -1173.39084685112 -0.000000132075 -1173.39084687459 -0.000000023462 -1173.39084687527 -0.000000000683 -1173.39084687549 -0.000000000221 -1173.39084687554 -0.000000000048 -1173.39084687561 -0.000000000075 -1173.39084688 19 1.168184020167e+03 -6.983470500700e+03 2.520613239323e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189012. IVT= 257662 IEndB= 257662 NGot= 939524096 MDV= 165428965 LenX= 165428965 LenY= 165350124 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523372 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784944422. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.70D-14 1.00D-09 XBig12= 8.18D+02 2.36D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.70D-14 1.00D-09 XBig12= 2.60D+02 2.08D+00. 132 vectors produced by pass 2 Test12= 1.70D-14 1.00D-09 XBig12= 7.37D-01 6.37D-02. 132 vectors produced by pass 3 Test12= 1.70D-14 1.00D-09 XBig12= 4.57D-04 1.52D-03. 98 vectors produced by pass 4 Test12= 1.70D-14 1.00D-09 XBig12= 8.22D-08 2.05D-05. 13 vectors produced by pass 5 Test12= 1.70D-14 1.00D-09 XBig12= 7.14D-12 1.86D-07. 2 vectors produced by pass 6 Test12= 1.70D-14 1.00D-09 XBig12= 1.42D-15 2.41D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 641 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 349.295 13.502 188.672 -20.877 17.367 156.468 596.616 35.273 371.785 -53.956 53.726 264.756 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4688.900S 2017-11-17T13:06:04.000+01:00 -18.78837 -18.77737 -18.75058 -18.73708 -14.07523 -14.05912 -14.02683 -14.00675 -14.00487 -13.99461 -10.01236 -10.00763 -9.99286 -9.99139 -9.97637 -9.97226 -9.96620 -9.96387 -9.96049 -9.95438 -9.94516 -9.94274 -9.93378 -9.91492 -0.97995 -0.95485 -0.94347 -0.91942 -0.91811 -0.91299 -0.90347 -0.85970 -0.82687 -0.80234 -0.72376 -0.71501 -0.70149 -0.69384 -0.67858 -0.63941 -0.62833 -0.60967 -0.59944 -0.57865 -0.56131 -0.54043 -0.51525 -0.50874 -0.49451 -0.48944 -0.47098 -0.46470 -0.45860 -0.44700 -0.44464 -0.43997 -0.42769 -0.42011 -0.41944 -0.40712 -0.40444 -0.39907 -0.39398 -0.39275 -0.37842 -0.37675 -0.37083 -0.36607 -0.36082 -0.35757 -0.35099 -0.34244 -0.32932 -0.32513 -0.30744 -0.29705 -0.29294 -0.27414 -0.25579 -0.25131 -0.24930 -0.24215 -0.23796 -0.23240 -0.21713 -0.21225 -0.20997 -0.20902 -0.19841 -0.08789 -0.05571 -0.02575 -0.01746 0.00086 0.05302 0.05887 0.06490 0.06651 0.07981 0.08237 0.08657 0.08770 0.09432 0.09734 0.10375 0.10837 0.11285 0.11442 0.11812 0.12273 0.12989 0.13157 0.13603 0.14214 0.14979 0.15003 0.15363 0.16064 0.16271 0.16749 0.17281 0.17569 0.17798 0.18405 0.19592 0.20081 0.20491 0.20894 0.21855 0.22140 0.22673 0.23544 0.23845 0.24400 0.24707 0.25041 0.25850 0.26604 0.26839 0.27537 0.28187 0.28323 0.28916 0.29024 0.29400 0.30067 0.30683 0.31547 0.31810 0.31998 0.32642 0.33281 0.33760 0.34229 0.35049 0.35494 0.36637 0.37188 0.38135 0.38524 0.39158 0.39518 0.40033 0.41161 0.41588 0.42639 0.43130 0.43798 0.44933 0.45509 0.46785 0.47353 0.47852 0.49481 0.50326 0.51630 0.52829 0.53227 0.54236 0.54746 0.57063 0.57835 0.58908 0.60841 0.61260 0.62593 0.63690 0.64236 0.66684 0.67203 0.67446 0.68397 0.70512 0.71624 0.72832 0.74111 0.76508 0.78618 0.79020 0.80516 0.81376 0.81781 0.82458 0.83646 0.83940 0.85384 0.86366 0.87349 0.88356 0.89497 0.90036 0.91008 0.91794 0.94202 0.94483 0.97022 0.98866 1.00165 1.00523 1.01284 1.02033 1.02366 1.03453 1.04165 1.05494 1.07306 1.07482 1.09171 1.09486 1.10908 1.11738 1.12534 1.13892 1.15183 1.15602 1.16012 1.16520 1.17543 1.20410 1.23402 1.24948 1.27402 1.28535 1.29157 1.32873 1.37769 1.39281 1.43311 1.45020 1.48695 1.49185 1.55883 1.68582 1.72394 1.77024 1.81092 22.35298 22.42446 22.42554 22.45417 22.49749 22.50593 22.51349 22.55325 22.56701 22.58926 22.61021 22.61703 22.63288 22.71868 31.46333 31.48779 31.50986 31.51954 31.55344 31.58081 41.48742 41.51469 41.53830 41.59165 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 O O O O N N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.256848 -0.437193 -0.463575 -0.448559 -0.193706 -0.033778 -0.226462 -0.063140 -0.092856 -0.097407 -0.242151 -0.115832 -0.150060 -0.078915 -0.321678 0.223712 -0.194949 -0.102982 -0.004044 -0.343593 0.276527 -0.768454 -0.632246 -0.636297 0.259539 0.275683 0.238198 0.261692 0.229505 0.188247 0.401056 0.366648 0.285344 0.369271 0.250910 0.285320 0.249191 0.235615 0.308448 0.235616 0.221673 0.259873 0.241730 0.240929 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 O O O O N N N N N N C C C C C C C C C C C C C C -0.256848 -0.036137 -0.096927 -0.079288 -0.193706 -0.033778 -0.226462 -0.063140 -0.092856 -0.097407 0.017388 0.159852 0.088139 0.182777 0.096074 0.223712 0.090395 -0.102982 -0.004044 -0.092683 0.276527 0.001671 0.133491 0.106235 0.00000 -3.22354222e+00 2.85752657e-01 2.35846627e-01 3.49295066e+02 1.35024253e+01 1.88672145e+02 -2.08765091e+01 1.73673625e+01 1.56468189e+02 -8.6289 -5.6558 -3.8386 0.0004 0.0006 0.0009 10.6756 19.1927 29.8306 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.7961 19.0673 29.6360 42.0827 49.7660 58.2568 76.5230 88.5414 103.0426 121.4060 130.3932 155.2044 184.0379 188.2910 191.0046 209.8973 218.7071 240.0121 256.0182 279.0062 291.8042 305.4237 331.4105 343.1106 358.9072 371.3884 381.6868 430.4178 441.6899 452.2052 472.0241 486.0942 527.2557 543.4796 554.8138 566.1548 574.5371 589.6095 635.9284 645.3595 654.1747 673.4617 724.5959 748.5292 772.3235 790.4071 831.4895 868.6824 874.1173 891.5814 915.3466 922.2809 933.1479 942.0835 972.8352 1002.5281 1009.8080 1022.4807 1035.3273 1036.0989 1053.3391 1063.0217 1086.3222 1090.3954 1093.3190 1112.2784 1126.5571 1134.7279 1138.5058 1157.7161 1173.4004 1185.6395 1223.6459 1231.8381 1238.4819 1252.8705 1266.7990 1269.7746 1291.0799 1293.7962 1300.4946 1316.6555 1319.8638 1333.8053 1340.2709 1364.4211 1378.1048 1384.2549 1395.5906 1397.5363 1401.3803 1404.8737 1424.5832 1443.1656 1447.3487 1454.1093 1461.3132 1480.2886 1483.2376 1486.7711 1492.0057 1514.1360 1530.2210 1564.7825 1579.8189 1627.8992 2558.3933 2953.1807 2959.2053 2967.4577 2976.1344 2997.5316 3019.5183 3034.5280 3048.8101 3058.4989 3069.9077 3080.2392 3082.9721 3115.1972 3129.0774 3139.1986 3159.5828 3246.6408 3497.2451 3526.4970 3.2376 5.9455 2.5456 4.5230 2.7325 2.2608 4.5790 4.6065 1.7290 3.0273 1.8938 3.5498 4.6496 1.7896 3.6566 3.2244 4.3756 4.4162 2.9201 5.8867 6.1261 3.7780 4.3236 7.7245 6.1205 1.1571 2.5837 1.6594 1.9915 3.0235 3.2593 4.2642 5.3308 3.7911 5.3622 3.8257 5.7822 5.9021 5.0790 6.4888 9.9495 7.2512 6.5337 5.4864 4.3332 7.2340 1.6146 3.5492 7.6207 2.1289 3.7648 1.4503 4.2477 5.5295 6.2051 2.6995 1.3179 1.7369 1.7125 2.3037 1.4104 3.4684 3.0844 2.8703 1.3740 4.0219 2.1978 3.1771 1.6514 1.6005 1.9546 2.2627 2.7637 1.4286 1.8231 1.1717 1.2259 2.4883 3.7115 1.5034 1.5019 1.6554 4.8267 1.8313 1.2616 1.3024 3.3211 1.2464 1.3595 1.7264 1.6685 1.2570 1.8785 1.4821 1.4438 1.1584 1.0666 1.0700 1.0921 1.1366 1.0513 2.0465 6.5332 1.6718 2.3004 7.7243 1.0792 1.0812 1.0717 1.0411 1.0363 1.0393 1.0849 1.0847 1.0965 1.1007 1.0884 1.0987 1.0963 1.0996 1.0962 1.0965 1.0923 1.0987 1.0671 1.0656 0.0002 0.0013 0.0013 0.0047 0.0040 0.0045 0.0158 0.0213 0.0108 0.0263 0.0190 0.0504 0.0928 0.0374 0.0786 0.0837 0.1233 0.1499 0.1128 0.2700 0.3073 0.2076 0.2798 0.5358 0.4645 0.0940 0.2218 0.1811 0.2289 0.3643 0.4279 0.5936 0.8731 0.6598 0.9725 0.7225 1.1246 1.2089 1.2102 1.5923 2.5086 1.9377 2.0211 1.8112 1.5228 2.6628 0.6577 1.5780 3.4307 0.9971 1.8585 0.7268 2.1792 2.8914 3.4600 1.5985 0.7918 1.0699 1.0816 1.4570 0.9220 2.3092 2.1445 2.0107 0.9677 2.9316 1.6434 2.4103 1.2612 1.2639 1.5856 1.8740 2.4381 1.2772 1.6475 1.0837 1.1591 2.3637 3.6450 1.4827 1.4966 1.6909 4.9540 1.9195 1.3352 1.4286 3.7161 1.4072 1.5600 1.9866 1.9306 1.4617 2.2462 1.8187 1.7819 1.4432 1.3419 1.3814 1.4156 1.4803 1.3788 2.7644 9.0133 2.4118 3.3827 12.0604 4.1617 5.5558 5.5292 5.4013 5.4078 5.5020 5.8281 5.8852 6.0051 6.0667 6.0435 6.1416 6.1391 6.2870 6.3237 6.3662 6.4244 6.8236 7.6899 7.8078 0.2048 1.0475 0.1284 0.8924 2.0963 1.7476 2.6473 5.7048 0.3448 1.9061 2.8230 8.1014 4.1260 3.2154 5.6369 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