Gaussian 09 GINC-KIMIK2030 CBGUSER 000272114 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 384.2184999999997 0 1 AuxInfo=1/0/N:18,29,22,23,19,20,14,13,17,24,15,16,25,21,27,28,26,12,8,9,10,7,11,1,3,4,5,6,2/E:(3,4)(5,6)(27,28)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,24.1,25.1,26.1,27.1,28.1/rA:49O1OO1O1O1O1NNNN2NNCCC3C3CCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s5s6;;s7;s13;s7;s1s14;s8s16;s7;s15;s15;s8s9;s19;s20;s22s23;s11s21;s9s10s12;s3s10s25;s2s4s24;s2;s13;s13;s14;s14;s17;s17;s18;s18;s18;s8;s19;s20;s22;s23;s9;s12;s12;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13198.inp" -scrdir="/scratch/" chk=000272114.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 000272114 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 16 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 18 19 19 20 20 21 22 22 23 23 24 25 29 29 29 16 28 29 27 28 11 11 13 15 18 17 21 39 21 26 44 26 27 25 26 45 46 14 30 31 16 32 33 19 20 17 34 35 36 37 38 22 40 23 41 25 24 42 24 43 28 27 47 48 49 1.2036 1.3846 1.4522 1.1995 1.2122 1.2465 1.2087 1.4812 1.4105 1.4849 1.4737 1.3658 1.0748 1.4124 1.4496 1.0194 1.297 1.4503 1.4356 1.4198 1.0256 1.0156 1.5442 1.1163 1.1168 1.5044 1.1133 1.1097 1.4185 1.4208 1.5403 1.1159 1.1175 1.1016 1.1062 1.1036 1.3889 1.0867 1.3872 1.0873 1.4138 1.4055 1.0952 1.4072 1.0953 1.4702 1.482 1.0945 1.0948 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 13 13 15 17 17 21 21 21 26 26 5 5 6 26 26 45 7 7 7 14 14 30 13 13 13 16 16 32 7 7 19 1 1 14 8 8 8 16 16 34 7 7 7 36 36 37 15 15 22 15 15 23 8 8 9 19 19 24 20 20 24 22 22 23 11 11 21 9 9 10 3 3 10 2 2 4 2 2 2 47 47 48 2 7 7 7 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 29 15 18 18 21 39 39 26 44 44 27 6 25 25 45 46 46 14 30 31 30 31 31 16 32 33 32 33 33 19 20 20 14 17 17 16 34 35 34 35 35 36 37 38 37 38 38 22 40 40 23 41 41 9 25 25 24 42 42 24 43 43 23 28 28 21 27 27 10 12 12 10 25 25 4 24 24 47 48 49 48 49 49 116.1964 119.0824 114.2405 118.7498 124.5212 116.9648 118.4378 118.7364 120.8251 119.4972 122.8931 122.5987 117.007 120.3933 112.9215 115.7893 110.7075 112.9745 108.831 109.1724 110.0211 109.8842 105.692 111.0935 109.6685 109.7353 108.7831 112.4425 104.9127 121.0684 119.9142 118.8898 124.5034 121.4172 114.078 109.3674 110.9805 111.2129 109.2752 108.3271 107.6118 113.415 109.4365 110.1234 108.5948 108.4419 106.5906 120.2102 120.8282 118.9563 120.2222 120.4641 119.2687 118.6447 122.4824 118.8721 120.645 120.1763 119.1777 120.6105 120.338 119.0514 119.4109 122.1319 118.4568 121.9419 116.5801 121.4753 122.8345 113.3615 123.7024 118.4307 126.6887 114.8785 120.7734 110.6895 128.5362 109.6332 109.5389 102.5727 110.5845 112.1496 112.053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 28 28 28 15 15 15 18 18 18 13 13 18 18 13 13 13 15 15 15 21 21 21 39 39 39 17 17 39 39 26 26 44 44 21 21 44 44 27 27 26 26 5 5 6 6 45 45 46 46 7 7 7 30 30 30 31 31 31 13 13 32 32 33 33 7 7 20 20 7 7 19 19 1 1 1 14 14 14 15 15 40 40 15 15 41 41 8 8 9 9 19 19 42 42 20 20 43 43 22 22 23 23 11 11 21 21 2 2 2 2 2 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 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 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 28 28 29 29 29 13 13 13 13 13 13 15 15 15 15 18 18 18 18 18 18 17 17 17 17 17 17 21 21 21 21 21 21 21 21 26 26 26 26 26 26 27 27 25 25 25 25 26 26 26 26 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 19 19 19 19 20 20 20 20 17 17 17 17 17 17 22 22 22 22 23 23 23 23 25 25 25 25 24 24 24 24 24 24 24 24 28 28 28 28 27 27 27 27 4 24 47 48 49 14 30 31 14 30 31 19 20 19 20 36 37 38 36 37 38 16 34 35 16 34 35 9 25 9 25 8 25 8 25 10 12 10 12 9 12 3 25 21 27 21 27 9 10 9 10 16 32 33 16 32 33 16 32 33 1 17 1 17 1 17 22 40 22 40 23 41 23 41 8 34 35 8 34 35 24 42 24 42 24 43 24 43 11 27 11 27 23 28 23 28 22 28 22 28 2 4 2 4 3 10 3 10 0.6529 -179.6631 -60.5118 61.0017 -179.8323 67.4228 -55.089 -169.9941 -81.2299 156.2584 41.3532 -159.7729 24.3811 -12.5283 171.6258 85.6612 -152.9193 -36.0621 -63.1031 58.3164 175.1736 179.0701 -60.2961 59.4687 2.304 122.9378 -117.2974 0.0503 -179.6139 176.7724 -2.8918 178.498 -1.8256 9.6559 -170.6676 1.1688 -175.2869 170.162 -6.2938 -3.3344 172.754 -174.7827 5.7026 -3.048 176.3598 176.6097 -3.9825 174.6165 -1.8038 -56.2819 127.2978 174.2228 53.9333 -60.8113 -63.9325 175.778 61.0334 52.0377 -68.2517 177.0037 -26.6006 153.8266 94.212 -85.3608 -150.0299 30.3972 -175.7871 3.3682 0.1006 179.2558 175.8252 -1.7165 -0.1111 -177.6528 -7.7365 -129.4043 113.6273 171.8511 50.1832 -66.7852 -0.6603 179.6947 -179.8313 0.5237 0.6803 -179.4225 178.2513 -1.8515 3.6759 -175.7032 -175.9875 4.6334 1.2171 -179.0186 -179.1344 0.6299 -1.2272 178.9998 178.8742 -0.8987 -3.1423 176.5106 176.6242 -3.7229 -5.2128 174.255 174.198 -6.3343 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 251 294 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= 23005 NPrTT= 119010 LenC2= 16101 LenP2D= 48566. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 5.31D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Using GEDIIS/GDIIS optimizer. local minimum Step number 113 out of a maximum of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00013780 0.00000001 0.00000000 0.00000000 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 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 2.37467 2.65527 2.79542 2.37358 2.38009 2.51754 2.42066 2.76712 2.64820 2.78332 2.74332 2.57510 1.98307 2.64112 2.67442 1.93005 2.47881 2.70654 2.72574 2.61219 1.92424 1.92224 2.97109 2.08681 2.08442 2.87068 2.09065 2.08674 2.70750 2.71123 2.91176 2.10733 2.10518 2.09512 2.09108 2.08144 2.65182 2.06535 2.64790 2.06711 2.68512 2.68231 2.06677 2.68304 2.07004 2.79677 2.83072 2.08492 2.08477 2.07737 2.01062 2.11843 2.05402 2.09546 2.19113 2.10731 1.98418 2.10095 2.08306 2.09623 2.10598 2.11789 2.06594 2.09920 2.02133 2.15038 2.07803 1.96758 1.92075 1.90887 1.91865 1.88174 1.86287 1.93396 1.87762 1.92283 1.88610 1.95184 1.88901 2.10640 2.12535 2.05141 2.13224 2.10890 2.04182 1.92470 1.96982 1.96511 1.85924 1.87597 1.86321 1.95860 1.94157 1.90562 1.88770 1.88758 1.88040 2.11231 2.09881 2.07206 2.11000 2.10596 2.06716 2.05335 2.18377 2.04605 2.11165 2.09506 2.07647 2.11466 2.10416 2.06436 2.06631 2.14780 2.06907 2.08670 2.09575 2.09998 2.15587 2.01434 2.11267 2.09857 2.17398 2.01063 2.13230 1.95825 2.19263 1.92720 1.92692 1.83020 1.90094 1.93916 1.93902 0.00406 -3.13667 -1.05536 1.04780 3.13766 1.40773 -0.74110 -2.78228 -1.54700 2.58735 0.54618 -3.05759 0.09183 -0.10723 3.04218 1.94924 -2.21633 -0.14331 -1.00805 1.10957 -3.10060 3.07336 -1.13279 0.97819 -0.02981 2.04722 -2.12498 0.08346 -3.05287 -3.09419 0.05266 -3.05591 0.08085 0.16789 -2.97854 -0.16263 3.00554 2.89613 -0.21889 -0.01866 3.09492 -2.89135 0.24918 -0.23533 2.86474 2.88775 -0.29536 3.07769 -0.03804 -0.34210 2.82535 3.06173 1.00345 -1.05213 -1.07146 -3.12974 1.09786 0.95298 -1.10530 3.12230 -1.06441 2.05470 0.98869 -2.17538 3.06608 -0.09799 -3.12977 0.00564 0.00432 3.13974 3.12769 -0.00147 -0.00632 -3.13548 0.01644 -2.12677 2.16457 -3.10299 1.03698 -0.95487 -0.00354 3.13880 -3.13905 0.00329 0.00759 -3.13471 3.13702 -0.00528 0.11286 -2.98711 -3.02350 0.15972 0.00447 -3.13530 -3.13786 0.00555 -0.00650 3.13335 3.13578 -0.00755 -0.01672 3.12578 3.12670 -0.01399 -0.28115 2.86157 2.81861 -0.32187 -0.00012 -0.00027 -0.00001 0.00020 -0.00010 -0.00043 0.00040 0.00006 -0.00006 0.00009 -0.00001 0.00001 0.00011 0.00015 -0.00003 0.00000 0.00036 -0.00003 -0.00037 0.00000 0.00009 0.00012 -0.00004 0.00008 0.00001 -0.00050 -0.00009 0.00020 0.00001 0.00012 0.00008 -0.00004 -0.00001 0.00002 -0.00006 0.00001 -0.00010 -0.00002 -0.00001 -0.00003 -0.00009 0.00003 0.00001 0.00000 0.00003 -0.00004 -0.00001 0.00000 0.00000 -0.00002 -0.00005 0.00000 0.00026 -0.00024 0.00007 -0.00003 -0.00004 0.00000 -0.00002 0.00001 -0.00010 0.00017 -0.00018 0.00001 -0.00003 0.00006 -0.00003 0.00005 -0.00001 -0.00012 -0.00002 0.00013 -0.00004 -0.00004 0.00014 -0.00006 0.00004 -0.00005 -0.00003 -0.00020 0.00024 -0.00004 0.00055 0.00002 -0.00057 0.00001 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00004 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00003 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00003 -0.00002 -0.00002 0.00017 0.00017 0.00016 0.00017 0.00015 0.00016 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00005 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 2.37467 2.65527 2.79542 2.37358 2.38009 2.51754 2.42065 2.76712 2.64820 2.78332 2.74332 2.57510 1.98307 2.64112 2.67442 1.93005 2.47881 2.70654 2.72574 2.61219 1.92424 1.92224 2.97108 2.08681 2.08442 2.87068 2.09065 2.08673 2.70750 2.71123 2.91176 2.10733 2.10518 2.09512 2.09108 2.08144 2.65182 2.06535 2.64790 2.06711 2.68513 2.68231 2.06677 2.68304 2.07004 2.79677 2.83072 2.08492 2.08477 2.07737 2.01062 2.11843 2.05402 2.09546 2.19113 2.10731 1.98418 2.10095 2.08306 2.09623 2.10598 2.11789 2.06595 2.09920 2.02133 2.15038 2.07803 1.96758 1.92075 1.90887 1.91865 1.88174 1.86287 1.93396 1.87762 1.92284 1.88610 1.95185 1.88900 2.10640 2.12535 2.05141 2.13224 2.10891 2.04182 1.92471 1.96982 1.96512 1.85924 1.87597 1.86321 1.95860 1.94157 1.90562 1.88770 1.88758 1.88040 2.11231 2.09881 2.07206 2.11000 2.10596 2.06716 2.05335 2.18377 2.04605 2.11165 2.09506 2.07647 2.11466 2.10416 2.06436 2.06631 2.14780 2.06907 2.08671 2.09574 2.09998 2.15587 2.01434 2.11267 2.09857 2.17398 2.01063 2.13230 1.95825 2.19263 1.92720 1.92692 1.83020 1.90094 1.93916 1.93902 0.00406 -3.13667 -1.05535 1.04781 3.13766 1.40771 -0.74112 -2.78230 -1.54703 2.58732 0.54614 -3.05758 0.09183 -0.10721 3.04220 1.94924 -2.21633 -0.14331 -1.00806 1.10955 -3.10062 3.07335 -1.13280 0.97818 -0.02980 2.04724 -2.12496 0.08348 -3.05286 -3.09420 0.05264 -3.05592 0.08084 0.16787 -2.97855 -0.16262 3.00554 2.89614 -0.21888 -0.01865 3.09492 -2.89136 0.24917 -0.23533 2.86474 2.88775 -0.29536 3.07770 -0.03804 -0.34208 2.82537 3.06170 1.00344 -1.05215 -1.07148 -3.12975 1.09785 0.95295 -1.10532 3.12229 -1.06424 2.05488 0.98885 -2.17521 3.06624 -0.09783 -3.12978 0.00564 0.00432 3.13973 3.12769 -0.00146 -0.00631 -3.13547 0.01639 -2.12683 2.16451 -3.10305 1.03692 -0.95493 -0.00354 3.13880 -3.13905 0.00329 0.00759 -3.13471 3.13702 -0.00528 0.11286 -2.98711 -3.02350 0.15972 0.00448 -3.13530 -3.13786 0.00555 -0.00651 3.13335 3.13578 -0.00755 -0.01673 3.12577 3.12669 -0.01400 -0.28114 2.86158 2.81862 -0.32186 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000570 0.000113 0.000483 0.000138 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.236814e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 18 19 19 20 20 21 22 22 23 23 24 25 29 29 29 16 28 29 27 28 11 11 13 15 18 17 21 39 21 26 44 26 27 25 26 45 46 14 30 31 16 32 33 19 20 17 34 35 36 37 38 22 40 23 41 25 24 42 24 43 28 27 47 48 49 1.2566 1.4051 1.4793 1.256 1.2595 1.3322 1.281 1.4643 1.4014 1.4729 1.4517 1.3627 1.0494 1.3976 1.4152 1.0213 1.3117 1.4322 1.4424 1.3823 1.0183 1.0172 1.5722 1.1043 1.103 1.5191 1.1063 1.1043 1.4327 1.4347 1.5408 1.1151 1.114 1.1087 1.1066 1.1014 1.4033 1.0929 1.4012 1.0939 1.4209 1.4194 1.0937 1.4198 1.0954 1.48 1.498 1.1033 1.1032 1.0993 -DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 28 13 13 15 17 17 21 21 21 26 26 5 5 6 26 26 45 7 7 7 14 14 30 13 13 13 16 16 32 7 7 19 1 1 14 8 8 8 16 16 34 7 7 7 36 36 37 15 15 22 15 15 23 8 8 9 19 19 24 20 20 24 22 22 23 11 11 21 9 9 10 3 3 10 2 2 4 2 2 2 47 47 48 2 7 7 7 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 29 15 18 18 21 39 39 26 44 44 27 6 25 25 45 46 46 14 30 31 30 31 31 16 32 33 32 33 33 19 20 20 14 17 17 16 34 35 34 35 35 36 37 38 37 38 38 22 40 40 23 41 41 9 25 25 24 42 42 24 43 43 23 28 28 21 27 27 10 12 12 10 25 25 4 24 24 47 48 49 48 49 49 115.2 121.3772 117.6867 120.061 125.5426 120.7397 113.6853 120.3756 119.3508 120.1053 120.6638 121.3461 118.3696 120.2755 115.8135 123.2078 119.0623 112.7342 110.0509 109.3702 109.9308 107.8159 106.7346 110.8077 107.5799 110.1698 108.0658 111.8324 108.2323 120.6879 121.7736 117.5371 122.1686 120.8313 116.9874 110.2775 112.8625 112.5928 106.5263 107.4853 106.754 112.2195 111.244 109.184 108.1574 108.1503 107.7388 121.0263 120.2528 118.72 120.8942 120.6628 118.4393 117.6485 125.1208 117.23 120.9888 120.038 118.9732 121.1612 120.5595 118.2793 118.3908 123.0601 118.5491 119.5593 120.0775 120.3202 123.522 115.4129 121.0473 120.2393 124.5599 115.2008 122.1716 112.1997 125.6287 110.4206 110.4041 104.8626 108.9161 111.1056 111.0977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 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 29 29 28 28 28 15 15 15 18 18 18 13 13 18 18 13 13 13 15 15 15 21 21 21 39 39 39 17 17 39 39 26 26 44 44 21 21 44 44 27 27 26 26 5 5 6 6 45 45 46 46 7 7 7 30 30 30 31 31 31 13 13 32 32 33 33 7 7 20 20 7 7 19 19 1 1 1 14 14 14 15 15 40 40 15 15 41 41 8 8 9 9 19 19 42 42 20 20 43 43 22 22 23 23 11 11 21 2 2 2 2 2 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 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 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 28 28 29 29 29 13 13 13 13 13 13 15 15 15 15 18 18 18 18 18 18 17 17 17 17 17 17 21 21 21 21 21 21 21 21 26 26 26 26 26 26 27 27 25 25 25 25 26 26 26 26 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 19 19 19 19 20 20 20 20 17 17 17 17 17 17 22 22 22 22 23 23 23 23 25 25 25 25 24 24 24 24 24 24 24 24 28 28 28 28 27 27 27 4 24 47 48 49 14 30 31 14 30 31 19 20 19 20 36 37 38 36 37 38 16 34 35 16 34 35 9 25 9 25 8 25 8 25 10 12 10 12 9 12 3 25 21 27 21 27 9 10 9 10 16 32 33 16 32 33 16 32 33 1 17 1 17 1 17 22 40 22 40 23 41 23 41 8 34 35 8 34 35 24 42 24 42 24 43 24 43 11 27 11 27 23 28 23 28 22 28 22 28 2 4 2 4 3 10 3 0.2325 -179.7177 -60.4675 60.0346 179.7746 80.6568 -42.462 -159.4128 -88.6367 148.2445 31.2938 -175.1869 5.2613 -6.144 174.3042 111.6834 -126.9861 -8.2112 -57.7569 63.5735 -177.6515 176.0906 -64.9044 56.0459 -1.7079 117.2972 -121.7525 4.7821 -174.9167 -177.2841 3.017 -175.0909 4.6321 9.6195 -170.6575 -9.3178 172.2047 165.9362 -12.5413 -1.0693 177.3256 -165.6619 14.277 -13.4832 164.1378 165.4561 -16.9229 176.3387 -2.1798 -19.6007 161.8808 175.4243 57.4937 -60.2827 -61.39 -179.3206 62.903 54.6017 -63.3289 178.8947 -60.9862 117.7258 56.6478 -124.6401 175.6736 -5.6144 -179.3229 0.3233 0.2474 179.8936 179.2034 -0.0841 -0.362 -179.6495 0.9419 -121.855 124.0205 -177.7884 59.4147 -54.7098 -0.2031 179.8399 -179.8545 0.1885 0.4351 -179.6054 179.7381 -0.3024 6.4662 -171.1489 -173.2338 9.1511 0.2564 -179.6394 -179.7862 0.3181 -0.3726 179.5279 179.667 -0.4325 -0.958 179.0939 179.1465 -0.8017 -16.1084 163.9557 161.4943 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001 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 0 384.2184999999997 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6.482136 7.668246 4.543437 6.046599 4.745000 2.142677 2.874409 5.159663 4.855455 4.694557 3.577247 2.806832 5.012053 2.155619 1.114014 5.943796 6.374389 4.325258 2.855173 7.026215 5.248573 6.562346 4.190427 4.172788 5.275058 7.628510 10.026410 3.202934 4.151176 3.766398 2.605919 1.789077 0.000000 5.395055 6.909138 12.310314 7.579474 8.991957 11.167936 2.152571 7.445360 8.993993 11.347864 10.001142 10.748785 3.214935 3.632475 2.815238 5.007555 6.236828 1.108688 2.874962 4.153089 8.707168 4.191670 5.146606 5.186699 9.908216 10.363381 11.233061 6.581315 8.368086 4.155768 3.446375 3.113135 3.928196 6.275479 6.322265 0.000000 5.841595 6.929726 12.827723 7.645336 9.335121 11.437448 2.138901 8.004091 9.637834 11.916436 10.359738 11.403952 3.298167 4.375942 2.838318 5.612012 6.892318 1.106551 2.858248 4.215236 9.267222 4.196505 5.208824 5.227263 10.387959 10.982117 11.757865 6.627329 8.393332 3.974988 3.297926 4.184984 4.801359 7.187265 6.815131 1.793953 0.000000 4.342030 8.146956 11.536983 8.543089 7.879261 10.065164 2.109200 6.738504 8.601324 10.835125 8.985248 10.575215 2.533670 3.299168 3.392622 4.319366 5.758450 1.101449 3.958275 4.584123 8.067218 5.360345 5.832999 6.181324 9.115809 9.993725 10.533140 7.649760 9.626073 3.500127 2.182525 2.900102 4.035216 6.070869 5.929392 1.789745 1.783348 0.000000 2.306562 11.563505 4.965132 10.552438 1.735652 3.733354 6.316867 1.049395 3.278960 4.785446 2.501532 5.626082 4.898051 4.094707 7.104317 2.580189 2.183120 7.090122 8.480342 6.826216 2.026582 9.415144 7.964833 9.208248 2.610055 4.464083 4.085398 10.405151 12.812603 4.828175 4.804825 4.602990 4.566509 2.929565 2.947058 7.524914 7.999713 6.606093 0.000000 7.015754 4.810298 13.483030 5.841194 10.478131 12.501767 2.711189 8.680973 9.861777 12.218795 11.342509 11.274653 4.169650 4.925616 2.196615 6.397421 7.353983 2.517347 1.092936 3.452075 9.811057 2.153530 3.910116 3.435658 11.088969 11.123122 12.319163 4.700330 6.263583 4.654333 4.715653 4.835318 4.832757 7.415704 7.088416 2.362389 2.276060 3.605687 8.938000 0.000000 4.876452 5.812127 9.729508 4.935269 7.457604 9.082621 2.741947 5.354096 6.024974 8.237092 7.963139 7.240518 2.593830 3.022280 2.203567 3.890512 4.098997 4.204449 3.455274 1.093869 6.175613 3.913709 2.149374 3.434695 7.452596 7.138006 8.511549 4.642175 7.072123 2.030677 3.618608 3.916711 2.536165 4.415617 3.340205 4.654756 4.727801 4.754251 5.897017 4.377137 0.000000 8.838014 2.427842 14.564694 4.029112 12.075699 13.927283 4.628752 9.992928 10.684097 12.983719 12.757299 11.644968 5.937016 6.539363 3.458424 7.990570 8.591189 4.905462 2.168379 3.913875 10.929996 1.093685 3.428208 2.171371 12.277544 11.781365 13.338380 2.771113 3.829392 6.102665 6.718878 6.651089 6.074656 8.535604 8.096140 4.694491 4.678961 6.006831 10.453508 2.475972 5.007285 0.000000 7.281101 4.046471 11.230013 2.560932 9.610121 11.005371 4.647471 7.332771 7.346319 9.389134 9.917115 7.864210 4.973344 5.276582 3.462677 6.196903 6.083730 5.939528 3.912684 2.173508 7.879719 3.424960 1.095421 2.165519 9.174810 8.181958 9.980307 2.667261 5.027257 4.463849 6.010847 6.026830 4.494699 6.150171 5.191816 6.159767 6.233907 6.751756 8.046866 5.005265 2.479164 4.323478 0.000000 4.851310 10.255407 5.049730 8.781054 4.807746 5.662398 6.983877 2.556262 1.021337 3.299077 4.560718 2.557340 5.904360 4.838872 7.102364 4.029578 2.495624 8.129013 8.353692 6.267627 2.096620 8.812286 6.878635 8.163672 3.332079 2.120395 3.827258 8.980730 11.239935 5.599532 6.464173 5.559327 4.430478 2.306752 2.407855 8.332341 9.066107 8.113471 3.587246 9.114929 5.356580 9.839239 6.565902 0.000000 8.224386 12.395243 4.739888 10.486862 7.021311 6.682963 10.279873 5.624875 3.276090 2.511086 6.125906 1.018264 9.248661 8.338461 10.179836 7.524110 5.986803 11.536299 11.361499 9.083137 4.470236 11.545730 9.326237 10.602940 4.717972 2.042909 3.938376 11.055440 13.080971 8.739114 9.829560 9.105617 7.834987 5.849633 5.694915 11.761736 12.406764 11.588878 6.482055 12.248578 8.180691 12.539260 8.669769 3.561659 0.000000 7.171841 10.663697 5.574690 8.806518 6.735255 6.941823 8.709262 4.816911 2.606631 3.263199 6.123243 1.017203 7.783861 6.904677 8.514260 6.298254 4.794548 9.996515 9.655939 7.391638 3.976821 9.803274 7.597054 8.859119 4.726511 2.117939 4.492540 9.329490 11.387721 7.278854 8.471223 7.707267 6.292249 4.608116 4.337944 10.197125 10.846384 10.142207 5.803892 10.562265 6.534010 10.789813 6.957590 2.427505 1.754379 0.000000 11.812018 2.131759 15.915215 2.702471 14.480630 15.959778 8.288599 12.075000 11.898386 13.896671 14.818089 11.989940 9.230084 9.471133 6.903875 10.706060 10.712042 8.983630 6.146125 6.436177 12.614018 4.767459 5.135878 4.100823 13.973697 12.611429 14.663090 2.730090 1.103294 9.075028 10.229024 9.811360 8.619451 10.460670 9.985678 8.741153 8.957358 10.051507 12.821421 6.798614 7.258564 4.437379 5.102669 10.982296 12.656764 10.989928 0.000000 11.995448 2.131489 16.233217 2.699273 14.644158 16.081529 8.282140 12.367701 12.306391 14.267032 14.997460 12.470346 9.240130 9.755634 6.899720 10.966508 11.050659 9.006679 6.148153 6.426798 12.933553 4.769980 5.123264 4.095579 14.242739 13.026302 14.982686 2.726639 1.103211 8.957351 10.169657 10.193387 9.015473 10.977413 10.236900 8.955455 8.809734 10.073330 13.054854 6.803684 7.244413 4.446162 5.082919 11.464328 13.141555 11.480910 1.795411 0.000000 12.336824 2.056923 17.061344 3.787778 15.249557 16.855432 8.401250 12.952502 13.054894 15.149716 15.710159 13.376444 9.535899 9.986994 7.067858 11.329886 11.561467 8.869137 6.035967 6.908563 13.629552 4.663279 5.744062 4.451694 14.991483 13.879306 15.805380 3.318789 1.099299 9.459915 10.433759 10.235136 9.273524 11.388824 10.877440 8.629019 8.635856 9.968299 13.600433 6.461425 7.865042 3.986934 5.976202 12.155225 14.101043 12.396012 1.816365 1.816210 0.000000 0.2683926 0.0508539 0.0435584 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 303 303 303 304 304 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 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= 23005 NPrTT= 119010 LenC2= 16145 LenP2D= 48636. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 5.46D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 301 301 301 301 301 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1437.07331463681 -1436.09122382056 0.982090816256 -1437.00495101912 -0.913727198561 -1434.50252699075 2.502424028371 -1437.34969863189 -2.847171641146 -1437.69199032727 -0.342291695379 -1437.73007019385 -0.038079866579 -1437.77003198676 -0.039961792914 -1437.77407854017 -0.004046553408 -1437.77449164686 -0.000413106685 -1437.77458906025 -0.000097413394 -1437.77459479529 -0.000005735034 -1437.77467434161 -0.000079546325 -1437.77467467145 -0.000000329837 -1437.77467329337 0.000001378080 -1437.77467723574 -0.000003942377 -1437.77467859223 -0.000001356489 -1437.77467863437 -0.000000042133 -1437.77467863634 -0.000000001970 -1437.77467863641 -0.000000000076 -1437.77467863648 -0.000000000065 -1437.77467864 21 1.432622203636e+03 -8.470532719570e+03 3.044674503798e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349308 IEndB= 349308 NGot= 939524096 MDV= 939300659 LenX= 939300659 LenY= 939191318 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. 4.53834711e+00 -1.02222885e+00 2.01086487e+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 8 8 8 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.032952178 0.062604590 -0.032218090 0.004886266 0.014298888 0.013761010 -0.083098280 0.010342604 -0.007268697 -0.016892093 -0.049101153 -0.048323914 0.065332591 0.069563086 -0.009821131 -0.097764139 0.018193423 -0.027144170 -0.008705737 0.002894532 0.012636165 0.017300449 0.009835132 -0.002294456 -0.019272460 0.001986089 -0.002272706 -0.000755903 -0.009158078 0.004080941 0.034709922 -0.057488660 0.026917866 -0.010855207 0.006803303 -0.009941173 0.005832196 0.009113205 -0.011194158 0.012291257 -0.000143137 0.003189883 -0.007372724 0.015745654 -0.002809909 0.024768791 -0.065880690 0.033182308 -0.016183151 -0.007124563 -0.000575130 0.006614149 0.003888761 -0.010026674 -0.000964914 0.004992068 0.002965227 -0.003387964 0.001058871 -0.002002849 0.008145667 0.003101788 -0.002417545 0.009432607 -0.001873681 0.007079543 -0.002392391 -0.007940639 -0.006098477 0.001966890 -0.006354339 -0.004457531 -0.006169611 -0.020714835 0.005119028 0.018657220 0.006420807 0.004395841 0.073969255 -0.018489592 0.010242782 0.008610090 0.039863641 0.035673719 0.003306791 0.001967698 0.003651829 -0.002334621 0.002992523 0.007217769 0.004070566 -0.008135450 0.000581184 -0.001879816 0.001364705 -0.001876431 -0.003949700 0.000683580 -0.000766608 0.002904845 0.001482846 -0.002466184 0.001116870 0.002515983 0.002123134 -0.000396604 -0.003326386 0.005084904 -0.001659439 -0.000296710 0.001353597 -0.000821963 -0.002024268 -0.001877688 -0.003815037 -0.022880985 0.007412458 0.000124081 0.002341853 0.002912351 -0.002690786 -0.000486699 -0.002374284 -0.001238589 -0.000388647 -0.001085621 0.000837349 -0.000634220 0.000215907 0.001131637 0.000368844 0.001591269 -0.002831908 0.004650477 0.002349319 0.012120445 -0.001441303 -0.000899649 0.000762274 -0.007015888 0.000038051 0.003907760 -0.003669185 -0.004282157 0.005585248 -0.004505844 0.000719146 0.097764139 0.020816328 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1437.81468068768 -1437.81465943576 0.000021251919 -1437.81498068359 -0.000321247825 -1437.81498418473 -0.000003501138 -1437.81497590989 0.000008274838 -1437.81498444058 -0.000008530694 -1437.81498503808 -0.000000597497 -1437.81498504192 -0.000000003843 -1437.81498504200 -0.000000000075 -1437.81498504208 -0.000000000083 -1437.81498504212 -0.000000000035 -1437.81498504 11 1.431373769101e+03 -8.441430127000e+03 3.030852886442e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349308 IEndB= 349308 NGot= 939524096 MDV= 939300659 LenX= 939300659 LenY= 939191318 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.540393 0.564822 0.581691 0.587421 0.607762 0.610611 0.616652 0.624097 0.639166 0.646586 0.654306 0.663247 0.669846 0.675317 0.684309 0.697387 0.703858 0.708717 0.712352 0.727010 0.729528 0.739989 0.756016 0.761078 0.770394 0.791743 0.803974 0.814538 0.819986 0.823121 0.826563 0.834900 0.840995 0.845896 0.856685 0.862213 0.866390 0.880220 0.889813 0.898349 0.914187 0.922397 0.938214 0.947966 0.950261 0.966886 0.974603 0.982458 0.986162 0.997050 1.022045 1.032342 1.034573 1.039136 1.041070 1.056361 1.065399 1.071186 1.080904 1.082127 1.094199 1.097296 1.111765 1.117878 1.143983 1.181853 1.210126 1.228258 1.236462 1.247967 1.277531 1.291783 1.308488 1.358154 1.362482 1.383526 1.411314 1.425973 1.469174 1.513502 1.541568 1.582517 1.654393 1.661497 1.711115 1.740072 1.765869 22.261767 22.282512 22.391813 22.395795 22.487736 22.499819 22.505770 22.526756 22.537866 22.556227 22.562541 22.578168 22.616906 22.652276 22.653121 22.727924 22.770234 31.354773 31.393767 31.442301 31.500479 31.519162 31.525959 41.471442 41.498335 41.509084 41.556159 41.558986 41.582151 29.116601 29.116194 29.116582 29.117271 29.117305 29.116827 22.047495 22.044330 22.044225 22.046938 22.046276 22.044732 15.959237 15.957312 15.955804 15.956370 15.957370 15.956558 15.958588 15.957190 15.953867 15.957382 15.958574 15.955021 15.953829 15.953614 15.954528 15.954557 15.954289 2.465903 2.592975 2.480935 1.886274 2.465510 2.592573 2.812216 2.223341 1.815753 2.049990 2.105305 1.529297 1.836891 1.622664 1.722816 1.612292 1.635079 1.620494 1.786839 1.673020 1.666132 1.704909 1.779993 1.475225 1.671661 1.675927 1.643448 1.560053 1.418500 1.620097 1.491814 1.748955 1.585364 1.208947 1.539192 1.517720 1.729032 1.648506 1.806398 1.566436 1.308543 1.514777 1.403751 1.289163 1.486039 1.735912 2.239437 1.209054 1.701490 1.625059 1.820549 1.450296 1.334835 1.159399 1.464035 1.411697 1.647326 2.171070 1.521251 1.738065 1.334626 1.532873 2.075717 1.664327 1.556988 2.154775 2.265638 2.247592 2.365729 1.294482 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80.072190 80.073348 80.072097 80.071933 80.070010 105.851302 105.844401 105.848856 105.840312 105.841909 105.840696 1.431373769101D+03 PT82494.700S 2018-03-15T06:39:36.000+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 O O O O O O N N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.141941 -0.293202 -0.133758 -0.234256 -0.285692 -0.137060 -0.144569 -0.425510 -0.478918 -0.016601 0.074645 -0.601009 -0.465430 -0.531497 0.471305 0.203873 -0.515132 -0.667260 -0.374765 -0.353963 0.450439 -0.350310 -0.401712 0.236507 -0.054965 0.107319 0.016433 0.157849 -0.501379 0.235296 0.267960 0.264997 0.269502 0.253312 0.253191 0.223934 0.245845 0.239719 0.431260 0.242140 0.232821 0.273973 0.265127 0.344513 0.340830 0.302119 0.237035 0.238964 0.228020 0.00000 -18.73245 -14.19459 -14.09963 -14.06545 -14.05748 -14.05718 -14.00295 -10.05460 -10.04953 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0.17265 1.17437 0.81432 0.75140 0.66866 0.84635 0.80460 0.97737 0.15028 0.10830 0.20473 0.51592 0.24550 0.51211 0.21370 0.50553 0.23729 0.51251 0.23895 0.50543 0.23971 0.50466 0.24157 0.51025 0.25331 0.51036 0.24183 0.51241 0.24836 0.44319 0.13418 0.51743 0.23928 0.51912 0.26621 0.51202 0.21863 0.51114 0.22507 0.49279 0.16757 0.48213 0.15624 0.49235 0.19461 0.51004 0.25025 0.50988 0.24860 0.51336 0.25678 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 O O O O O O N N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.172748 -0.294101 -0.181010 -0.268204 -0.298318 -0.164468 -0.124591 -0.402328 -0.476656 -0.034247 0.049567 -0.620624 -0.481699 -0.496476 0.444971 0.190501 -0.516582 -0.665346 -0.358021 -0.339446 0.442706 -0.346934 -0.384402 0.245184 0.002094 0.172774 0.024007 0.165060 -0.500381 0.238581 0.274189 0.257179 0.248537 0.254858 0.253774 0.236440 0.247807 0.239232 0.422635 0.243286 0.214667 0.269357 0.263790 0.339634 0.361624 0.313035 0.239707 0.241520 0.229863 0.00000 5.43137953e+00 -8.81885862e-01 1.80798802e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 13.8052 -2.2415 4.5954 14.7216 -274.7251 -159.7927 -167.7708 29.3013 -4.1623 0.8467 -73.9622 40.9702 32.9921 29.3013 -4.1623 0.8467 1137.0489 -59.0105 -109.4620 61.4594 -24.0823 73.9501 -9.7885 9.2034 -6.1222 -0.5055 -28665.0361 -4115.3278 -524.3927 -741.0747 -393.0089 894.1372 -204.0054 -158.4024 -157.5588 -4774.2481 -4188.3519 -855.7844 -21.5000 39.5764 81.4962 0 -1437.814985 3.911E-9 1.682E-4 -54.9891202,30.4603189,24.5288013,21.7847836,-3.0945567,0.6295189 C01 [X(C17H20N6O6)] 5.4313795 -0.8818859 1.807988 @ -0.000127356 -0.000220605 -0.000022429 -0.000249235 0.000014412 -0.000029685 -0.000195639 0.000032603 0.000105491 -0.000011926 0.000086136 0.000090255 -0.000155762 -0.000420965 -0.000035649 -0.000277075 -0.000035507 -0.000333729 -0.000094334 -0.000105278 0.000364742 -0.000023604 -0.000125021 -0.000031995 -0.000034506 -0.000178476 -0.000123747 -0.000416912 -0.000043104 -0.000070522 0.000607438 0.000185480 0.000627495 -0.000091244 0.000102479 -0.000056052 -0.000183319 -0.000254773 0.000088299 -0.000438193 0.000212898 -0.000095908 -0.000070688 0.000155154 -0.000098271 0.000428538 0.000627146 0.000149828 0.000372599 0.000047602 0.000170307 0.000179070 0.000122336 -0.000132275 0.000066910 -0.000043481 -0.000019441 -0.000052787 -0.000103159 0.000040213 0.000050220 0.000120277 -0.000100235 -0.000054200 0.000107488 0.000050213 -0.000016997 0.000085881 0.000045428 0.000035333 -0.000095038 -0.000039088 -0.000219082 0.000292632 -0.000052650 0.000397322 0.000068704 0.000358966 0.000375710 -0.000107226 -0.000299643 0.000270542 -0.000043386 -0.000114474 0.000043753 -0.000080186 0.000009020 -0.000047136 0.000105998 -0.000160232 0.000125018 0.000057297 -0.000007871 -0.000047095 -0.000185542 0.000030158 0.000054295 -0.000211375 -0.000052402 -0.000053810 -0.000045070 -0.000060156 -0.000149136 -0.000082475 -0.000024274 0.000027428 -0.000007152 0.000010482 -0.000057894 -0.000056624 -0.000015101 0.000042227 0.000062662 -0.000048281 -0.000020528 0.000093755 -0.000137048 -0.000015954 -0.000023993 0.000018416 0.000060916 -0.000035427 -0.000070109 0.000004962 0.000007548 0.000023171 0.000008459 -0.000041038 -0.000000268 -0.000029742 0.000016969 0.000061165 -0.000056369 -0.000070109 -0.000017774 0.000108465 -0.000063504 0.000001393 -0.000015853 0.000017874 0.000012574 -0.000021884 0.000025000 -0.000007811 -0.000030944 0.000030182 -0.000000497 384.2184999999997 AuxInfo=1/0/N:18,29,22,23,19,20,14,13,17,24,15,16,25,21,27,28,26,12,8,9,10,7,11,1,3,4,5,6,2/E:(3,4)(5,6)(27,28)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,24.1,25.1,26.1,27.1,28.1/rA:49O1OO1O1O1O1NNNN2NNCCC3C3CCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s5s6;;s7;s13;s7;s1s14;s8s16;s7;s15;s15;s8s9;s19;s20;s22s23;s11s21;s9s10s12;s3s10s25;s2s4s24;s2;s13;s13;s14;s14;s17;s17;s18;s18;s18;s8;s19;s20;s22;s23;s9;s12;s12;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000272114 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C17H20N6O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 384.2184999999997 0 1 AuxInfo=1/0/N:18,29,22,23,19,20,14,13,17,24,15,16,25,21,27,28,26,12,8,9,10,7,11,1,3,4,5,6,2/E:(3,4)(5,6)(27,28)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,24.1,25.1,26.1,27.1,28.1/rA:49O1OO1O1O1O1NNNN2NNCCC3C3CCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s5s6;;s7;s13;s7;s1s14;s8s16;s7;s15;s15;s8s9;s19;s20;s22s23;s11s21;s9s10s12;s3s10s25;s2s4s24;s2;s13;s13;s14;s14;s17;s17;s18;s18;s18;s8;s19;s20;s22;s23;s9;s12;s12;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17937.inp" -scrdir="/scratch/" chk=000272114-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 000272114 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 16 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000658 0.000176 0.084148 0.024547 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.171542e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2541.3884624130 330 776 330 106 106 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 0 384.2184999999997 AuxInfo=1/0/N:18,29,22,23,19,20,14,13,17,24,15,16,25,21,27,28,26,12,8,9,10,7,11,1,3,4,5,6,2/E:(3,4)(5,6)(27,28)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,24.1,25.1,26.1,27.1,28.1/rA:49O1OO1O1O1O1NNNN2NNCCC3C3CCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s5s6;;s7;s13;s7;s1s14;s8s16;s7;s15;s15;s8s9;s19;s20;s22s23;s11s21;s9s10s12;s3s10s25;s2s4s24;s2;s13;s13;s14;s14;s17;s17;s18;s18;s18;s8;s19;s20;s22;s23;s9;s12;s12;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.307864 0.000000 7.270800 15.118217 0.000000 9.714779 2.333504 13.556823 0.000000 3.602525 13.203640 4.233137 12.143356 0.000000 5.819211 14.826075 2.767198 13.512108 2.278413 0.000000 4.401901 6.448904 10.964757 6.542323 7.804591 9.825065 0.000000 2.702880 10.934129 4.869722 9.804152 2.571903 4.189826 6.148323 0.000000 4.969548 11.134564 4.061556 9.621402 4.186642 4.749254 7.588449 2.361743 0.000000 6.905754 13.274969 2.332575 11.575716 4.857695 4.224826 9.891089 4.213532 2.402913 0.000000 4.690172 13.681298 2.958318 12.422436 1.332226 1.280956 8.690329 2.922840 3.728153 3.789345 0.000000 7.265674 11.616671 4.666112 9.789154 6.332225 6.284930 9.280073 4.717513 2.364900 2.345582 5.570131 0.000000 3.052712 7.519448 9.581806 7.221400 6.356710 8.365073 1.464294 4.786498 6.392396 8.631131 7.241625 8.247284 0.000000 2.432989 7.982059 8.713319 7.540658 5.723570 7.780457 2.528929 3.852490 5.405041 7.729261 6.561752 7.320961 1.572232 0.000000 5.448228 5.082390 11.457981 5.164574 8.674384 10.573225 1.401367 6.752425 7.813417 10.130870 9.420783 9.209095 2.498967 3.289302 0.000000 1.256621 9.302448 7.314985 8.613515 4.210572 6.279411 3.851503 2.456021 4.367452 6.554171 5.060150 6.526904 2.544883 1.519099 4.664141 0.000000 2.436796 9.549303 6.169988 8.518117 3.894543 5.624522 4.935488 1.451701 2.857481 5.132636 4.366063 4.989503 3.692385 2.608873 5.427180 1.540838 0.000000 4.930685 7.063162 11.924188 7.562819 8.487919 10.626527 1.472872 7.069691 8.713732 11.016987 9.507033 10.524856 2.513502 3.363129 2.490185 4.639954 5.932571 0.000000 6.741296 4.190784 12.838750 4.894039 10.061732 11.991744 2.462925 8.124848 9.120859 11.456746 10.829354 10.405865 3.812055 4.533661 1.432745 5.984852 6.766702 2.873836 0.000000 5.581098 4.852190 10.769018 4.301552 8.416412 10.119537 2.477830 6.309835 7.000599 9.251527 8.981955 8.149408 2.921613 3.470882 1.434721 4.618669 4.986813 3.819151 2.451912 0.000000 4.052515 11.644052 3.681386 10.295220 2.791457 3.630126 7.338109 1.362685 1.397622 2.854697 2.474194 3.656239 6.004208 5.080994 7.803750 3.772610 2.502849 8.345163 9.172868 7.179300 0.000000 7.865102 2.787509 13.496992 3.718424 11.033810 12.855700 3.747075 8.942851 9.636704 11.929593 11.691964 10.640272 4.966859 5.573731 2.468718 6.989474 7.551888 4.276305 1.403284 2.820212 9.868607 0.000000 6.900326 3.704802 11.556469 2.900879 9.564274 11.138311 3.754191 7.341556 7.672070 9.843075 10.013563 8.460125 4.322449 4.752830 2.467033 5.867305 6.017455 4.955528 2.817399 1.401211 8.059177 2.438657 0.000000 7.957143 2.395027 12.920596 2.438932 10.831642 12.485584 4.273894 8.616965 8.997919 11.199400 11.342272 9.748923 5.196339 5.686963 2.872607 6.961671 7.247197 5.165036 2.456630 2.457253 9.387258 1.419416 1.419801 0.000000 4.898356 13.000293 2.440520 11.604663 2.383583 2.363128 8.538677 2.470576 2.406172 2.474303 1.442398 4.142290 7.145780 6.317125 9.085328 4.905579 3.824348 9.492056 10.477478 8.482955 1.420906 11.208313 9.380459 10.729117 0.000000 6.331717 12.020467 3.506659 10.329530 5.002393 4.933921 8.907923 3.663742 1.415242 1.311732 4.198557 1.382314 7.732488 6.794370 9.043037 5.774227 4.266800 10.079487 10.329284 8.117475 2.440623 10.740489 8.647084 9.982255 2.765564 0.000000 6.360285 13.864028 1.256046 12.305837 3.736946 2.867024 9.840900 3.811884 2.824321 1.432237 2.547564 3.664106 8.485940 7.611149 10.273328 6.266555 5.031692 10.854490 11.646106 9.547423 2.532164 12.271146 10.311461 11.674573 1.497953 2.385000 0.000000 9.311766 1.405108 13.803011 1.259489 12.028104 13.565259 5.753140 9.735866 9.838446 11.935743 12.438745 10.281041 6.631751 7.045300 4.351809 8.263512 8.384892 6.618782 3.829919 3.792105 10.380717 2.548936 2.492922 1.479990 11.720998 10.689403 12.548373 0.000000 11.673133 1.479273 16.120701 2.719257 14.450466 15.981616 7.909618 12.128267 12.127594 14.173693 14.851947 12.374275 8.936177 9.351213 6.531431 10.629393 10.761586 8.541975 5.669953 6.182040 12.744951 4.266705 4.924832 3.750596 14.094318 12.906949 14.865061 2.435688 0.000000 3.379954 7.416890 9.239938 6.848486 6.237192 8.063115 2.114810 4.631132 6.037352 8.191886 6.988463 7.765478 1.104294 2.207957 2.700813 2.806073 3.609466 3.386001 4.102567 2.643151 5.717797 5.067885 3.983484 5.044062 6.833960 7.295979 8.119229 6.402500 8.775308 0.000000 2.737168 8.444195 9.646550 8.243893 6.070354 8.143364 2.105284 4.931197 6.821717 8.950239 7.087554 8.836472 1.103026 2.179398 3.376053 2.718629 4.084187 2.605194 4.558143 3.952802 6.216864 5.811162 5.349459 6.164323 7.212720 8.175257 8.631877 7.616448 9.880227 1.771323 0.000000 2.722980 8.295892 9.295835 8.111780 6.163602 8.324785 2.741800 4.484068 6.132707 8.439451 7.104175 8.090635 2.178665 1.106323 3.641749 2.138682 3.345753 3.088984 4.659498 4.143501 5.750452 5.792198 5.386712 6.121802 6.940590 7.536438 8.248657 7.499729 9.690868 3.096925 2.501144 0.000000 3.333241 7.280447 8.801086 6.704789 6.277466 8.193959 2.802702 4.076853 5.159933 7.552026 6.947905 6.821897 2.211005 1.104253 3.076240 2.185113 2.654465 3.825760 4.267470 2.950035 5.129117 5.091087 4.056127 5.024439 6.476298 6.489537 7.636541 6.289333 8.590126 2.568668 3.098384 1.791023 0.000000 3.128148 9.431282 6.438362 8.432899 4.595740 6.259647 5.234937 2.146839 2.926824 5.260972 4.986480 4.851365 4.190168 2.827001 5.605369 2.143660 1.115149 6.165560 6.833012 5.173723 2.913021 7.541721 6.087262 7.232854 4.274753 4.290177 5.306065 8.306157 10.604211 4.269096 4.701876 3.344589 2.585933 0.000000 3.150327 8.862276 6.482135 7.668246 4.543437 6.046599 4.745001 2.142677 2.874409 5.159663 4.855455 4.694557 3.577247 2.806832 5.012053 2.155620 1.114014 5.943797 6.374390 4.325258 2.855173 7.026216 5.248573 6.562346 4.190427 4.172788 5.275057 7.628510 10.026411 3.202934 4.151177 3.766398 2.605919 1.789077 0.000000 5.395055 6.909138 12.310314 7.579474 8.991957 11.167935 2.152571 7.445359 8.993992 11.347864 10.001142 10.748784 3.214934 3.632475 2.815237 5.007555 6.236827 1.108688 2.874962 4.153089 8.707167 4.191669 5.146606 5.186698 9.908216 10.363380 11.233061 6.581314 8.368086 4.155767 3.446375 3.113135 3.928195 6.275478 6.322264 0.000000 5.841596 6.929726 12.827723 7.645336 9.335121 11.437449 2.138902 8.004091 9.637835 11.916437 10.359738 11.403952 3.298168 4.375943 2.838318 5.612013 6.892319 1.106551 2.858249 4.215236 9.267222 4.196505 5.208824 5.227263 10.387960 10.982118 11.757865 6.627329 8.393333 3.974988 3.297926 4.184984 4.801359 7.187265 6.815132 1.793954 0.000000 4.342030 8.146956 11.536983 8.543089 7.879260 10.065165 2.109200 6.738504 8.601324 10.835125 8.985248 10.575215 2.533670 3.299168 3.392621 4.319366 5.758450 1.101449 3.958275 4.584123 8.067218 5.360345 5.832999 6.181323 9.115810 9.993725 10.533140 7.649760 9.626074 3.500127 2.182524 2.900102 4.035216 6.070868 5.929392 1.789745 1.783349 0.000000 2.306562 11.563505 4.965132 10.552438 1.735651 3.733354 6.316867 1.049395 3.278960 4.785446 2.501531 5.626082 4.898051 4.094707 7.104317 2.580190 2.183120 7.090123 8.480342 6.826215 2.026581 9.415144 7.964833 9.208248 2.610055 4.464082 4.085397 10.405151 12.812603 4.828175 4.804826 4.602991 4.566509 2.929565 2.947058 7.524914 7.999714 6.606093 0.000000 7.015753 4.810298 13.483029 5.841195 10.478130 12.501767 2.711189 8.680973 9.861776 12.218795 11.342509 11.274652 4.169650 4.925616 2.196615 6.397421 7.353983 2.517346 1.092936 3.452075 9.811056 2.153530 3.910116 3.435658 11.088969 11.123122 12.319163 4.700330 6.263583 4.654332 4.715653 4.835318 4.832756 7.415704 7.088416 2.362389 2.276060 3.605687 8.937999 0.000000 4.876451 5.812127 9.729507 4.935269 7.457603 9.082621 2.741946 5.354096 6.024974 8.237092 7.963139 7.240518 2.593829 3.022280 2.203567 3.890512 4.098997 4.204448 3.455274 1.093869 6.175613 3.913709 2.149375 3.434695 7.452595 7.138007 8.511548 4.642175 7.072124 2.030677 3.618608 3.916710 2.536164 4.415616 3.340205 4.654755 4.727801 4.754250 5.897017 4.377137 0.000000 8.838014 2.427842 14.564693 4.029113 12.075699 13.927282 4.628751 9.992927 10.684096 12.983719 12.757299 11.644968 5.937016 6.539363 3.458423 7.990569 8.591189 4.905461 2.168378 3.913875 10.929995 1.093685 3.428208 2.171371 12.277544 11.781365 13.338380 2.771113 3.829393 6.102665 6.718877 6.651088 6.074656 8.535603 8.096140 4.694490 4.678960 6.006830 10.453508 2.475972 5.007285 0.000000 7.281100 4.046471 11.230013 2.560932 9.610120 11.005371 4.647471 7.332771 7.346319 9.389135 9.917115 7.864209 4.973344 5.276582 3.462677 6.196902 6.083730 5.939528 3.912684 2.173508 7.879719 3.424960 1.095420 2.165519 9.174810 8.181958 9.980307 2.667261 5.027258 4.463848 6.010846 6.026829 4.494699 6.150171 5.191816 6.159766 6.233907 6.751756 8.046866 5.005265 2.479164 4.323478 0.000000 4.851310 10.255408 5.049730 8.781053 4.807746 5.662398 6.983877 2.556262 1.021336 3.299077 4.560719 2.557339 5.904360 4.838872 7.102365 4.029579 2.495624 8.129014 8.353693 6.267627 2.096620 8.812286 6.878636 8.163672 3.332079 2.120394 3.827257 8.980730 11.239935 5.599532 6.464174 5.559328 4.430479 2.306753 2.407855 8.332341 9.066108 8.113471 3.587246 9.114929 5.356580 9.839239 6.565902 0.000000 8.224386 12.395243 4.739888 10.486862 7.021311 6.682963 10.279872 5.624875 3.276089 2.511086 6.125907 1.018264 9.248660 8.338461 10.179835 7.524110 5.986803 11.536299 11.361498 9.083136 4.470236 11.545729 9.326237 10.602939 4.717972 2.042908 3.938376 11.055440 13.080971 8.739114 9.829560 9.105616 7.834987 5.849633 5.694914 11.761735 12.406764 11.588878 6.482055 12.248578 8.180691 12.539260 8.669769 3.561658 0.000000 7.171840 10.663697 5.574690 8.806517 6.735255 6.941822 8.709262 4.816911 2.606631 3.263200 6.123243 1.017203 7.783860 6.904677 8.514260 6.298254 4.794547 9.996515 9.655939 7.391637 3.976821 9.803274 7.597054 8.859119 4.726511 2.117939 4.492540 9.329490 11.387721 7.278854 8.471223 7.707266 6.292248 4.608116 4.337943 10.197123 10.846384 10.142206 5.803892 10.562264 6.534009 10.789813 6.957590 2.427504 1.754379 0.000000 11.812017 2.131759 15.915215 2.702471 14.480629 15.959778 8.288598 12.074999 11.898386 13.896672 14.818089 11.989940 9.230084 9.471133 6.903875 10.706060 10.712042 8.983630 6.146124 6.436177 12.614018 4.767459 5.135878 4.100824 13.973698 12.611429 14.663090 2.730091 1.103294 9.075028 10.229023 9.811359 8.619450 10.460669 9.985679 8.741153 8.957358 10.051507 12.821421 6.798614 7.258564 4.437380 5.102670 10.982296 12.656764 10.989927 0.000000 11.995448 2.131489 16.233217 2.699273 14.644158 16.081529 8.282140 12.367700 12.306391 14.267032 14.997461 12.470346 9.240131 9.755635 6.899720 10.966508 11.050660 9.006679 6.148153 6.426799 12.933553 4.769980 5.123264 4.095579 14.242739 13.026303 14.982686 2.726639 1.103211 8.957351 10.169657 10.193386 9.015472 10.977413 10.236900 8.955455 8.809734 10.073329 13.054854 6.803684 7.244414 4.446162 5.082919 11.464328 13.141555 11.480910 1.795411 0.000000 12.336824 2.056924 17.061344 3.787779 15.249557 16.855432 8.401251 12.952502 13.054894 15.149717 15.710160 13.376444 9.535900 9.986995 7.067858 11.329886 11.561467 8.869137 6.035968 6.908564 13.629552 4.663279 5.744063 4.451694 14.991484 13.879307 15.805380 3.318790 1.099298 9.459915 10.433759 10.235136 9.273524 11.388824 10.877441 8.629020 8.635856 9.968299 13.600433 6.461426 7.865042 3.986935 5.976202 12.155225 14.101043 12.396012 1.816365 1.816210 0.000000 C17H20N6O6 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 0 384.2184999999997 AuxInfo=1/0/N:18,29,22,23,19,20,14,13,17,24,15,16,25,21,27,28,26,12,8,9,10,7,11,1,3,4,5,6,2/E:(3,4)(5,6)(27,28)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,24.1,25.1,26.1,27.1,28.1/rA:49O1OO1O1O1O1NNNN2NNCCC3C3CCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s5s6;;s7;s13;s7;s1s14;s8s16;s7;s15;s15;s8s9;s19;s20;s22s23;s11s21;s9s10s12;s3s10s25;s2s4s24;s2;s13;s13;s14;s14;s17;s17;s18;s18;s18;s8;s19;s20;s22;s23;s9;s12;s12;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2683926 0.0508539 0.0435584 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= 23005 NPrTT= 119010 LenC2= 16145 LenP2D= 48636. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 5.46D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 301 301 301 301 301 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1437.07954876526 -1435.72739400403 1.352154761233 -1436.70139350709 -0.973999503059 -1433.11426710708 3.587126400008 -1437.48929350699 -4.375026399906 -1437.36457646402 0.124717042966 -1437.68326862176 -0.318692157743 -1437.80692796687 -0.123659345112 -1437.81168876954 -0.004760802663 -1437.81435244083 -0.002663671294 -1437.81478442809 -0.000431987262 -1437.81483999056 -0.000055562464 -1437.81485764694 -0.000017656385 -1437.81492542686 -0.000067779922 -1437.81492563022 -0.000000203354 -1437.81492270702 0.000002923203 -1437.81492850928 -0.000005802266 -1437.81493086547 -0.000002356190 -1437.81493093982 -0.000000074345 -1437.81493094372 -0.000000003902 -1437.81493094388 -0.000000000158 -1437.81493094388 -0.000000000004 -1437.81493094387 0.000000000014 -1437.81493094 23 1.431374076394e+03 -8.441430798308e+03 3.030853328557e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 349852 IEndB= 349852 NGot= 939524096 MDV= 939300115 LenX= 939300115 LenY= 939190774 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= 939523272 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= 560000000 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= 2.37D-14 1.00D-09 XBig12= 1.03D+03 1.40D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.37D-14 1.00D-09 XBig12= 9.90D+02 6.97D+00. 147 vectors produced by pass 2 Test12= 2.37D-14 1.00D-09 XBig12= 3.04D+00 1.80D-01. 147 vectors produced by pass 3 Test12= 2.37D-14 1.00D-09 XBig12= 1.49D-03 2.21D-03. 115 vectors produced by pass 4 Test12= 2.37D-14 1.00D-09 XBig12= 3.15D-07 3.35D-05. 20 vectors produced by pass 5 Test12= 2.37D-14 1.00D-09 XBig12= 2.43D-11 7.53D-07. 3 vectors produced by pass 6 Test12= 2.37D-14 1.00D-09 XBig12= 5.99D-15 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 726 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 285.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 406.961 48.988 314.302 -29.398 -0.790 136.515 753.840 100.419 648.483 -110.492 4.244 244.503 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6973.400S 2018-03-15T07:08:53.000+01:00 -18.80682 -18.80666 -18.78011 -18.77583 -18.75668 -18.73244 -14.19458 -14.09963 -14.06545 -14.05746 -14.05717 -14.00294 -10.05459 -10.04952 -10.04128 -10.02718 -10.00787 -10.00325 -9.97785 -9.97677 -9.96725 -9.95641 -9.95229 -9.95147 -9.92689 -9.92658 -9.92613 -9.92578 -9.92237 -1.08574 -1.00667 -1.00449 -0.98191 -0.94326 -0.92745 -0.92629 -0.91522 -0.90351 -0.86385 -0.83452 -0.79476 -0.77778 -0.75711 -0.72307 -0.71475 -0.69705 -0.67379 -0.66556 -0.65357 -0.62604 -0.61891 -0.60892 -0.56828 -0.56161 -0.55293 -0.54495 -0.53978 -0.51948 -0.51158 -0.50640 -0.49114 -0.48689 -0.48446 -0.47885 -0.47152 -0.46578 -0.45741 -0.44895 -0.44111 -0.43829 -0.43011 -0.42435 -0.42348 -0.41701 -0.41038 -0.40966 -0.40193 -0.39857 -0.39314 -0.38936 -0.38494 -0.37561 -0.36803 -0.36368 -0.35636 -0.35239 -0.35021 -0.34704 -0.34213 -0.33812 -0.32055 -0.30354 -0.27860 -0.27706 -0.25764 -0.25572 -0.24917 -0.24694 -0.24658 -0.23840 -0.23409 -0.22882 -0.22237 -0.21549 -0.19695 -0.19367 -0.11469 -0.11397 -0.08209 -0.06209 -0.05673 -0.04563 -0.01489 0.00271 0.02148 0.03081 0.04072 0.04308 0.04799 0.05505 0.05702 0.07077 0.07281 0.07893 0.08209 0.08751 0.09173 0.09767 0.10230 0.10412 0.10619 0.11333 0.11992 0.12661 0.13151 0.13372 0.14508 0.14898 0.14956 0.15495 0.16487 0.16796 0.17055 0.17521 0.18086 0.18221 0.18486 0.18988 0.19448 0.19994 0.20839 0.20969 0.21211 0.22026 0.22255 0.22444 0.23127 0.23654 0.24349 0.25109 0.25762 0.25836 0.26217 0.26335 0.26856 0.27567 0.28762 0.28942 0.29299 0.29714 0.29760 0.30751 0.31398 0.31577 0.32107 0.32492 0.32619 0.32913 0.33996 0.34664 0.35284 0.35383 0.35734 0.36070 0.36867 0.37127 0.37601 0.37855 0.38599 0.39084 0.39752 0.40409 0.41012 0.41058 0.41555 0.42174 0.42799 0.43190 0.44361 0.44500 0.45424 0.46430 0.47367 0.47669 0.48045 0.49119 0.49709 0.49995 0.50460 0.51233 0.51971 0.52756 0.53423 0.53885 0.54041 0.56484 0.58167 0.58745 0.60776 0.61062 0.61665 0.62410 0.63916 0.64652 0.65429 0.66325 0.66985 0.67532 0.68432 0.69739 0.70386 0.70872 0.71235 0.72701 0.72953 0.74000 0.75603 0.76108 0.77043 0.79175 0.80398 0.81453 0.81998 0.82313 0.82656 0.83490 0.84098 0.84590 0.85669 0.86221 0.86639 0.88022 0.88980 0.89836 0.91419 0.92240 0.93821 0.94796 0.95026 0.96691 0.97462 0.98246 0.98617 0.99705 1.02206 1.03233 1.03457 1.03914 1.04107 1.05638 1.06541 1.07119 1.08092 1.08214 1.09423 1.09730 1.11177 1.11788 1.14403 1.18186 1.21014 1.22828 1.23648 1.24798 1.27755 1.29181 1.30850 1.35820 1.36254 1.38356 1.41129 1.42598 1.46920 1.51352 1.54161 1.58252 1.65439 1.66150 1.71113 1.74006 1.76590 22.26177 22.28252 22.39182 22.39580 22.48774 22.49982 22.50578 22.52676 22.53787 22.55623 22.56255 22.57817 22.61691 22.65228 22.65314 22.72793 22.77024 31.35478 31.39377 31.44230 31.50048 31.51917 31.52597 41.47144 41.49834 41.50908 41.55616 41.55899 41.58215 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 O O O O O O N N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.172780 -0.294097 -0.181016 -0.268213 -0.298343 -0.164469 -0.124710 -0.402275 -0.476776 -0.034376 0.049581 -0.620622 -0.481738 -0.496407 0.445156 0.190579 -0.516583 -0.665312 -0.358142 -0.339434 0.442899 -0.347063 -0.384308 0.245260 0.001874 0.172949 0.024076 0.165067 -0.500442 0.238597 0.274187 0.257162 0.248494 0.254847 0.253780 0.236417 0.247816 0.239237 0.422629 0.243285 0.214655 0.269396 0.263741 0.339642 0.361614 0.313034 0.239726 0.241533 0.229878 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 28 29 O O O O O O N N N N N N C C C C C C C C C C C C C C C C C -0.172780 -0.294097 -0.181016 -0.268213 -0.298343 -0.164469 -0.124710 0.020354 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