Gaussian 09 GINC-KIMIK2026 CBGUSER 000184800 EM64L-G09RevD.01 11-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 344.23899999999975 0 1 AuxInfo=1/0/N:17,26,11,25,9,24,23,15,16,21,22,13,19,20,10,18,14,8,27,12,4,5,6,7,3,2,1/CRV:4.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,24.2,25.1/rA:49OOO1N2N2NN2C3CC3CC3CC3C3C3CC3C3C3C3CC3C3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;;s8;s8;s9;s2s8;s1s10;s12;s10;s14s15;s11;s1;s3s14;;s18s20;s20;s18;s20;s23s24;s19;s4s5s22;s9;s9;s11;s11;s13;s13;s15;s16;s17;s17;s17;s21;s22;s22;s2;s23;s24;s25;s26;s26;s26;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4686.inp" -scrdir="/scratch/" chk=000184800.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 000184800 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 3 4 4 5 5 6 6 8 8 8 9 9 9 10 10 11 11 11 12 13 13 14 14 15 15 16 17 17 17 18 18 19 20 20 20 21 22 22 22 23 23 24 24 25 26 26 26 13 18 12 42 19 6 27 7 27 7 49 9 10 12 11 28 29 13 15 17 30 31 14 32 33 16 19 16 34 35 36 37 38 21 23 26 21 22 24 39 27 40 41 25 43 25 44 45 46 47 48 1.4621 1.3761 1.3459 1.0476 1.2316 1.3629 1.3674 1.2935 1.4293 1.3691 1.017 1.5016 1.3878 1.4335 1.5373 1.1112 1.1129 1.5088 1.4202 1.5259 1.1092 1.1064 1.4124 1.1075 1.1048 1.4151 1.4693 1.3794 1.0882 1.091 1.0961 1.0968 1.0955 1.3973 1.4125 1.496 1.4047 1.5118 1.397 1.0857 1.4818 1.1169 1.1164 1.3888 1.0873 1.4044 1.0871 1.0909 1.0987 1.0991 1.103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 13 12 6 7 4 4 7 5 9 9 10 8 8 8 11 11 28 8 8 13 9 9 9 17 17 30 2 2 8 1 1 1 10 10 32 12 12 16 10 10 16 14 14 15 11 11 11 36 36 37 1 1 21 3 3 14 21 21 22 18 18 20 20 20 20 27 27 40 18 18 25 20 20 25 23 23 24 19 19 19 46 46 47 4 4 5 1 2 4 5 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 18 42 27 27 7 49 49 6 10 12 12 11 28 29 28 29 29 13 15 15 17 30 31 30 31 31 8 14 14 10 32 33 32 33 33 16 19 19 16 34 34 15 35 35 36 37 38 37 38 38 21 23 23 14 26 26 22 24 24 20 39 39 27 40 41 40 41 41 25 43 43 25 44 44 24 45 45 46 47 48 47 48 48 5 22 22 117.7375 112.6595 103.9454 107.6161 111.6783 122.6859 125.6356 108.0338 123.2815 118.7787 117.9394 111.3167 110.3101 109.6838 110.7279 109.4627 105.1544 121.382 120.7427 117.8639 111.4472 109.2248 110.1365 109.9083 109.9781 105.9974 115.1668 122.9176 121.9156 104.2168 109.0559 108.1214 111.9016 113.1403 110.1144 117.8277 119.6264 122.5448 120.5635 119.2644 120.1676 121.0105 119.2848 119.7046 111.7692 111.4949 111.2363 107.2412 107.5873 107.2757 125.5248 112.4494 122.0258 120.1274 119.7983 120.0743 119.2389 120.705 120.049 118.254 122.0373 119.7035 111.5671 110.8262 109.5497 109.35 109.9859 105.3796 118.3359 119.5389 122.125 119.8287 120.6258 119.5425 120.8493 119.7363 119.4143 112.0241 111.9164 110.8103 107.7621 107.0598 107.0015 108.726 127.3662 123.9079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 18 18 18 13 13 42 42 27 27 6 6 27 7 7 4 49 10 10 10 12 12 12 9 9 12 12 9 9 10 10 8 8 8 28 28 28 29 29 29 8 8 8 15 15 15 8 8 13 13 9 9 9 30 30 30 31 31 31 2 2 8 8 12 12 19 19 12 12 16 16 10 10 34 34 1 1 23 23 1 1 21 21 3 3 3 14 14 14 22 22 24 24 21 21 21 24 24 24 21 21 22 22 20 20 40 40 41 41 18 18 43 43 20 20 44 44 1 1 1 1 1 2 2 4 4 4 4 5 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 23 23 23 23 24 24 24 24 13 13 13 18 18 12 12 6 6 27 27 7 27 27 7 7 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 17 14 14 14 14 16 16 16 16 19 19 19 19 16 16 16 16 21 21 21 21 23 23 23 23 26 26 26 26 26 26 21 21 21 21 22 22 22 22 22 22 24 24 24 24 27 27 27 27 27 27 25 25 25 25 25 25 25 25 10 32 33 21 23 8 14 7 49 5 22 6 4 22 5 5 11 28 29 11 28 29 13 15 13 15 2 14 2 14 17 30 31 17 30 31 17 30 31 1 32 33 1 32 33 16 34 16 34 36 37 38 36 37 38 36 37 38 16 19 16 19 15 35 15 35 3 26 3 26 14 35 14 35 20 39 20 39 25 43 25 43 46 47 48 46 47 48 18 39 18 39 27 40 41 27 40 41 25 44 25 44 4 5 4 5 4 5 24 45 24 45 23 45 23 45 176.4174 56.7726 -62.9542 1.0545 -179.0102 179.4427 -0.5781 -0.1703 179.7141 0.203 -179.8192 0.0642 -0.1734 179.8479 0.0672 -179.8132 -90.5462 32.7888 148.1582 89.6874 -146.9775 -31.6082 1.6851 -179.5677 -178.5466 0.2005 -0.2309 179.7897 179.9902 0.0108 176.2641 -62.1046 53.9188 53.1679 174.7991 -69.1775 -62.3113 59.3199 175.3433 -68.3137 49.3875 174.4795 112.9043 -129.3945 -4.3026 -0.194 179.0338 178.5962 -2.176 -60.3746 59.6438 179.3437 178.3916 -61.5899 58.1099 62.0619 -177.9197 -58.2198 179.7959 0.1603 -0.2263 -179.8619 0.236 -179.6454 179.8604 -0.0211 -0.3001 179.6833 -179.9179 0.0655 -0.0329 179.8481 -179.2538 0.6272 -179.7687 -0.6047 0.3018 179.4658 179.6607 -0.2053 -0.4014 179.7326 -119.6421 119.1956 -0.1506 60.3745 -60.7878 179.866 -179.0193 1.7966 0.0136 -179.1705 -66.9218 170.9685 55.1079 114.0388 -8.0708 -123.9315 -0.2199 179.1547 178.8051 -1.8202 77.7449 -102.2805 -159.2991 20.6755 -44.0331 135.9416 0.1857 -179.6885 -179.952 0.1738 0.1169 179.9916 -179.2645 0.6101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 263 294 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= 21321 NPrTT= 109444 LenC2= 16986 LenP2D= 51612. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 3.41D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 263 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00108 0.00270 0.00331 0.00410 0.00589 0.00819 0.00864 0.01332 0.01360 0.01458 0.01470 0.01604 0.01662 0.01753 0.01816 0.01915 0.01972 0.02007 0.02031 0.02053 0.02070 0.02079 0.02080 0.02088 0.02111 0.02130 0.02160 0.02172 0.02225 0.03283 0.03604 0.04144 0.04827 0.04941 0.05383 0.05510 0.05578 0.05978 0.06447 0.06576 0.07117 0.07210 0.07311 0.07508 0.08230 0.09358 0.10255 0.10756 0.11190 0.12091 0.12865 0.13326 0.13828 0.15300 0.15879 0.15960 0.15999 0.16000 0.16001 0.16002 0.16003 0.16012 0.16019 0.16042 0.16430 0.16482 0.19707 0.21050 0.21261 0.21644 0.21798 0.22015 0.22535 0.22752 0.22977 0.23492 0.23728 0.24477 0.24759 0.24946 0.24998 0.25011 0.25055 0.25380 0.25824 0.28025 0.28826 0.29840 0.30919 0.31433 0.31674 0.31902 0.32040 0.32224 0.32289 0.32386 0.32638 0.32693 0.32839 0.33020 0.33177 0.33271 0.33392 0.33811 0.33866 0.34081 0.34162 0.34220 0.34448 0.34704 0.34742 0.35028 0.35140 0.35180 0.35308 0.35447 0.36287 0.38662 0.39021 0.39939 0.41085 0.41469 0.41619 0.42406 0.43599 0.44780 0.44975 0.45420 0.45756 0.46717 0.47621 0.47838 0.48924 0.49645 0.50107 0.56379 0.60221 0.63680 0.82042 0.92587 RFO step: Lambda=-2.24075848D-09. 1 2 0.00050692 0.00000010 0.00000004 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 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 2.80303 2.65952 2.60122 1.96547 2.44545 2.58901 2.59134 2.56448 2.64399 2.62199 1.92687 2.86719 2.67598 2.70028 2.94141 2.08695 2.08845 2.86106 2.69572 2.91578 2.09035 2.09639 2.72576 2.09431 2.09359 2.69377 2.77965 2.64249 2.06976 2.06840 2.09110 2.08983 2.08916 2.67284 2.68003 2.86528 2.68123 2.89729 2.66908 2.06807 2.83750 2.08339 2.09103 2.65733 2.06755 2.67835 2.07033 2.07012 2.08899 2.08881 2.07887 2.04604 1.86433 1.76853 1.87501 2.00271 2.14354 2.13691 1.82140 2.15104 2.07169 2.06035 1.96579 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0.00005 -0.00004 0.00000 -0.00002 0.00000 0.00007 0.00000 0.00000 -0.00006 0.00000 0.00002 0.00019 0.00017 0.00020 0.00021 0.00019 0.00022 -0.00003 0.00004 -0.00005 0.00002 -0.00009 0.00000 -0.00007 0.00001 0.00000 0.00001 0.00001 0.00002 0.00003 0.00003 0.00001 0.00001 0.00001 -0.00004 -0.00007 -0.00005 -0.00010 -0.00013 -0.00011 -0.00003 0.00001 0.00004 0.00007 -0.00011 -0.00011 -0.00012 -0.00011 -0.00012 -0.00012 -0.00011 -0.00011 -0.00012 0.00005 0.00003 -0.00004 -0.00006 0.00003 -0.00002 0.00005 0.00001 -0.00001 -0.00001 -0.00004 -0.00003 0.00000 0.00005 -0.00003 0.00001 0.00005 0.00001 0.00001 -0.00003 -0.00004 -0.00004 -0.00001 0.00000 0.00008 0.00007 0.00006 0.00007 0.00006 0.00006 -0.00004 0.00000 0.00000 0.00004 -0.00008 -0.00005 -0.00007 -0.00012 -0.00009 -0.00011 0.00000 0.00000 0.00004 0.00004 -0.00004 0.00004 -0.00004 0.00003 -0.00005 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 2.80304 2.65952 2.60122 1.96547 2.44544 2.58899 2.59133 2.56445 2.64402 2.62200 1.92687 2.86719 2.67600 2.70027 2.94143 2.08695 2.08844 2.86105 2.69571 2.91578 2.09036 2.09638 2.72576 2.09431 2.09359 2.69377 2.77964 2.64250 2.06976 2.06840 2.09110 2.08983 2.08916 2.67283 2.68004 2.86528 2.68123 2.89729 2.66909 2.06807 2.83751 2.08339 2.09103 2.65734 2.06755 2.67835 2.07033 2.07012 2.08900 2.08881 2.07887 2.04602 1.86432 1.76853 1.87501 2.00271 2.14353 2.13692 1.82141 2.15102 2.07172 2.06034 1.96575 1.92588 1.89908 1.91669 1.88194 1.87150 2.10453 2.11023 2.06841 1.95401 1.89666 1.91279 1.91751 1.91742 1.86310 2.05509 2.10801 2.12009 1.88165 1.90367 1.90588 1.94683 1.93107 1.89429 2.06772 2.08067 2.13479 2.10693 2.07920 2.09700 2.10103 2.08814 2.09401 1.94168 1.93331 1.94306 1.87872 1.88367 1.88077 2.17188 2.00687 2.10443 2.09544 2.07249 2.11525 2.09156 2.09165 2.09981 2.08953 2.11855 2.07507 1.98797 1.91549 1.91008 1.87612 1.89413 1.87665 2.08157 2.07453 2.12707 2.09276 2.09379 2.09662 2.10642 2.08531 2.09145 1.93904 1.93870 1.90111 1.87492 1.90453 1.90499 1.95710 2.17177 2.15428 3.09822 0.98150 -1.08601 0.01420 -3.12641 3.13263 -0.00760 -0.00520 -3.14054 0.00520 -3.12754 0.00026 -0.00362 3.12922 0.00324 3.13861 -1.66733 0.48143 2.53024 1.45869 -2.67574 -0.62693 -0.00522 3.13126 -3.13133 0.00515 0.00837 -3.13460 3.13520 -0.00777 -3.13030 -1.00917 1.02074 0.99901 3.12013 -1.13314 -1.03477 1.08636 3.11627 -1.34839 0.74121 2.85177 1.79820 -2.39539 -0.28482 0.00065 3.13074 3.13723 -0.01587 -1.04498 1.04398 3.13643 3.12912 -1.06511 1.02734 1.08451 -3.10971 -1.01726 -3.13843 0.00696 0.00458 -3.13321 0.00140 -3.14008 3.13907 -0.00240 -0.00489 3.13499 3.14065 -0.00265 -0.00400 3.13748 -3.13397 0.00751 -3.13814 -0.00567 0.00242 3.13489 3.13694 -0.00066 -0.00371 -3.14131 -2.09159 2.10559 0.00682 1.05169 -1.03432 -3.13308 -3.12059 0.02990 0.00128 -3.13142 -1.00878 -3.11297 1.11468 2.15263 0.04844 -2.00710 -0.00364 3.13246 3.11813 -0.02895 1.31762 -1.81414 -2.83946 0.31196 -0.81465 2.33678 0.00133 -3.13616 3.13880 0.00131 0.00234 3.13982 -3.13375 0.00372 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.003007 0.000507 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.899724e-09 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 R51 1 1 2 2 3 4 4 5 5 6 6 8 8 8 9 9 9 10 10 11 11 11 12 13 13 14 14 15 15 16 17 17 17 18 18 19 20 20 20 21 22 22 22 23 23 24 24 25 26 26 26 13 18 12 42 19 6 27 7 27 7 49 9 10 12 11 28 29 13 15 17 30 31 14 32 33 16 19 16 34 35 36 37 38 21 23 26 21 22 24 39 27 40 41 25 43 25 44 45 46 47 48 1.4833 1.4074 1.3765 1.0401 1.2941 1.37 1.3713 1.3571 1.3991 1.3875 1.0197 1.5173 1.4161 1.4289 1.5565 1.1044 1.1052 1.514 1.4265 1.543 1.1062 1.1094 1.4424 1.1083 1.1079 1.4255 1.4709 1.3983 1.0953 1.0946 1.1066 1.1059 1.1055 1.4144 1.4182 1.5162 1.4188 1.5332 1.4124 1.0944 1.5015 1.1025 1.1065 1.4062 1.0941 1.4173 1.0956 1.0955 1.1054 1.1054 1.1001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 13 12 6 7 4 4 7 5 9 9 10 8 8 8 11 11 28 8 8 13 9 9 9 17 17 30 2 2 8 1 1 1 10 10 32 12 12 16 10 10 16 14 14 15 11 11 11 36 36 37 1 1 21 3 3 14 21 21 22 18 18 20 20 20 20 27 27 40 18 18 25 20 20 25 23 23 24 19 19 19 46 46 47 4 4 5 1 2 4 5 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 18 42 27 27 7 49 49 6 10 12 12 11 28 29 28 29 29 13 15 15 17 30 31 30 31 31 8 14 14 10 32 33 32 33 33 16 19 19 16 34 34 15 35 35 36 37 38 37 38 38 21 23 23 14 26 26 22 24 24 20 39 39 27 40 41 40 41 41 25 43 43 25 44 44 24 45 45 46 47 48 47 48 48 5 22 22 117.2296 106.8181 101.3296 107.4302 114.747 122.816 122.436 104.3587 123.2458 118.6993 118.0491 112.6314 110.3446 108.8077 109.8174 107.8273 107.2287 120.5817 120.9075 118.5101 111.956 108.6711 109.5951 109.8653 109.8607 106.7478 117.7473 120.7806 121.472 107.8122 109.073 109.1981 111.5452 110.6406 108.5345 118.472 119.2127 122.3149 120.7181 119.1283 120.1502 120.3797 119.6415 119.9788 111.2501 110.7711 111.3289 107.6424 107.9262 107.76 124.4405 114.985 120.5744 120.0598 118.7457 121.1944 119.8377 119.8426 120.31 119.7216 121.384 118.8924 113.9038 109.7482 109.4383 107.4948 108.5248 107.5245 119.2658 118.8615 121.8723 119.9061 119.9658 120.1273 120.6889 119.4797 119.8309 111.0986 111.0777 108.9259 107.4257 109.1222 109.148 112.1336 124.4308 123.4335 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 18 18 18 13 13 42 42 27 27 6 6 27 7 7 4 49 10 10 10 12 12 12 9 9 12 12 9 9 10 10 8 8 8 28 28 28 29 29 29 8 8 8 15 15 15 8 8 13 13 9 9 9 30 30 30 31 31 31 2 2 8 8 12 12 19 19 12 12 16 16 10 10 34 34 1 1 23 23 1 1 21 21 3 3 3 14 14 14 22 22 24 24 21 21 21 24 24 24 21 21 22 22 20 20 40 40 41 41 18 18 43 43 20 20 44 1 1 1 1 1 2 2 4 4 4 4 5 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 23 23 23 23 24 24 24 13 13 13 18 18 12 12 6 6 27 27 7 27 27 7 7 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 17 14 14 14 14 16 16 16 16 19 19 19 19 16 16 16 16 21 21 21 21 23 23 23 23 26 26 26 26 26 26 21 21 21 21 22 22 22 22 22 22 24 24 24 24 27 27 27 27 27 27 25 25 25 25 25 25 25 10 32 33 21 23 8 14 7 49 5 22 6 4 22 5 5 11 28 29 11 28 29 13 15 13 15 2 14 2 14 17 30 31 17 30 31 17 30 31 1 32 33 1 32 33 16 34 16 34 36 37 38 36 37 38 36 37 38 16 19 16 19 15 35 15 35 3 26 3 26 14 35 14 35 20 39 20 39 25 43 25 43 46 47 48 46 47 48 18 39 18 39 27 40 41 27 40 41 25 44 25 44 4 5 4 5 4 5 24 45 24 45 23 45 23 177.5022 56.2222 -62.2373 0.8371 -179.1089 179.4835 -0.4331 -0.2976 -179.9382 0.2978 -179.1984 0.0148 -0.2073 179.2947 0.1854 179.8276 -95.5418 27.5738 144.9606 83.5646 -153.3198 -35.933 -0.2974 179.4057 -179.4092 0.2939 0.4846 -179.5994 179.6377 -0.4462 -179.3531 -57.8219 58.4839 57.2375 178.7687 -64.9255 -59.2883 62.2429 178.5486 -77.2548 42.4721 163.3973 103.0351 -137.238 -16.3128 0.0387 179.3776 179.7478 -0.9133 -59.8668 59.8219 179.7107 179.2916 -61.0197 58.8692 62.1443 -178.167 -58.2781 -179.8218 0.3972 0.2647 -179.5162 0.0787 -179.912 179.8525 -0.1382 -0.2794 179.6223 179.9485 -0.1498 -0.2293 179.7614 -179.5613 0.4293 -179.8052 -0.3255 0.138 179.6177 179.7361 -0.0357 -0.2123 -179.984 -119.8437 120.6372 0.3873 60.2533 -59.2658 -179.5157 -178.7941 1.7133 0.0737 -179.4189 -57.7941 -178.3572 63.8704 123.3435 2.7804 -114.992 -0.2088 179.4766 178.6536 -1.6611 75.496 -103.9448 -162.6866 17.8726 -46.673 133.8862 0.0758 -179.6892 179.8403 0.0754 0.1343 179.8984 -179.5505 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.23899999999975 AuxInfo=1/0/N:17,26,11,25,9,24,23,15,16,21,22,13,19,20,10,18,14,8,27,12,4,5,6,7,3,2,1/CRV:4.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,24.2,25.1/rA:49OOO1N2N2NN2C3CC3CC3CC3C3C3CC3C3C3C3CC3C3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;;s8;s8;s9;s2s8;s1s10;s12;s10;s14s15;s11;s1;s3s14;;s18s20;s20;s18;s20;s23s24;s19;s4s5s22;s9;s9;s11;s11;s13;s13;s15;s16;s17;s17;s17;s21;s22;s22;s2;s23;s24;s25;s26;s26;s26;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.164363 0.000000 6.956504 2.555167 0.000000 5.333859 9.047914 11.056404 0.000000 6.497700 10.456191 12.664055 2.273272 0.000000 6.336450 9.565084 11.677582 1.362950 2.154989 0.000000 6.960796 10.398982 12.625476 2.260651 1.293509 1.369068 0.000000 2.980336 2.346821 4.223791 6.978855 8.481128 7.681538 8.547927 0.000000 3.083356 2.730591 5.131913 6.535336 7.770910 7.053152 7.778316 1.501631 0.000000 2.344716 3.609610 5.013333 6.392445 8.038211 7.283492 8.209328 1.387809 2.543244 0.000000 4.077689 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6.310238 4.630394 5.860882 5.245988 0.000000 6.360141 2.873948 1.231568 10.506355 12.206025 11.233244 12.226027 3.822380 5.014159 4.299457 5.678294 2.491085 5.807067 1.469303 3.790004 2.529500 7.053107 7.735411 0.000000 3.707644 8.597879 10.578036 3.275868 3.482824 4.346905 4.444737 6.414581 6.048786 5.727242 6.412459 7.822389 4.275001 8.522310 6.633054 7.961877 6.460884 2.404953 9.978294 0.000000 2.465848 7.332633 9.238910 3.332912 4.279713 4.490261 4.952706 5.088134 4.873185 4.338692 5.292685 6.489213 2.872841 7.149538 5.254260 6.582617 5.593202 1.397278 8.611752 1.404693 0.000000 4.980601 9.718667 11.677235 2.554398 2.569371 3.603784 3.615708 7.497988 7.149256 6.740824 7.264847 8.914247 5.236108 9.571257 7.570859 8.933463 7.253827 3.790505 11.039778 1.511843 2.516636 0.000000 2.317979 6.944699 8.877216 5.558466 5.897812 6.507277 6.682848 5.046933 4.694104 4.641590 5.657279 6.291200 3.673678 7.043893 5.601534 6.710777 5.846652 1.412456 8.389338 2.811550 2.457767 4.323244 0.000000 4.149498 9.010647 11.037653 4.498263 4.139337 5.396352 5.219385 6.964521 6.489130 6.408374 7.039517 8.330901 5.081365 9.086176 7.346897 8.612506 6.951765 2.779650 10.502497 1.397042 2.434949 2.520444 2.429315 0.000000 3.600844 8.259990 10.253394 5.500018 5.332580 6.385964 6.297237 6.368811 5.894628 5.943927 6.700669 7.647057 4.830887 8.420928 6.894894 8.053216 6.668513 2.405419 9.775174 2.424038 2.812895 3.810860 1.388828 1.404413 0.000000 7.314251 4.368967 2.363424 11.433538 13.229098 12.238303 13.283511 5.056960 6.370860 5.233595 7.027816 3.856416 6.693995 2.568985 4.361283 2.981955 8.453338 8.679086 1.495956 10.880492 9.507090 11.894657 9.361565 11.441965 10.741037 0.000000 5.419085 9.631349 11.703613 1.367421 1.429328 2.150762 2.198911 7.516340 7.007394 6.911857 6.814739 8.934505 5.453248 9.698806 7.860299 9.182885 6.634965 4.385754 11.150324 2.475540 3.098279 1.481777 5.072176 3.509273 4.698161 12.089810 0.000000 2.328771 3.724659 6.062836 5.914269 6.964466 6.501509 7.106560 2.155890 1.111153 2.723190 2.192524 3.391691 2.663010 4.592671 4.111362 4.851175 2.742327 3.102769 5.854992 5.073127 3.982330 6.255539 3.638126 5.417627 4.799236 7.143436 6.211617 0.000000 3.844296 2.358954 4.867798 7.496345 8.559582 7.946287 8.575274 2.149224 1.112878 3.386561 2.177594 2.649851 3.996695 4.038237 4.550124 4.797836 2.795481 4.795402 4.983619 6.832107 5.740823 8.011659 5.159180 7.097134 6.345162 6.420426 7.890230 1.766266 0.000000 4.956604 2.901989 5.084495 7.035544 8.461712 7.257372 8.134804 2.770842 2.171743 3.799964 1.109154 3.126841 4.368416 4.322490 4.828798 5.034460 2.170569 5.855600 5.189307 7.483203 6.320968 8.306230 6.666984 8.131911 7.761322 6.553469 7.822506 3.100864 2.498892 0.000000 3.906413 4.054196 6.172632 5.315426 6.885129 5.646440 6.602160 2.719553 2.181381 3.146400 1.106364 3.712352 3.140920 4.760029 4.323774 4.988134 2.169367 4.603204 5.950086 5.956502 4.797426 6.651666 5.630569 6.774665 6.625725 7.171657 6.147684 2.595064 3.097117 1.769361 0.000000 2.102780 5.043222 6.893693 4.246745 5.935381 5.106468 6.042865 2.805058 2.860875 2.179327 3.029029 4.165488 1.107492 4.870022 3.309928 4.492668 3.916279 2.693324 6.311057 4.126058 2.784547 4.920148 3.996554 5.064194 5.002629 7.295575 4.846603 2.544400 3.951804 3.867102 2.348905 0.000000 2.088838 5.771859 7.132867 4.945754 6.666380 6.086742 7.006910 3.455074 4.090943 2.192508 4.630368 4.608257 1.104810 4.847846 2.619084 3.996364 5.658430 2.721545 6.294182 4.193592 2.844867 4.989263 4.016392 5.122669 5.041350 6.977056 5.360887 3.750395 5.083179 5.326214 4.009112 1.813478 0.000000 3.575542 5.217575 5.739088 7.162546 8.981526 8.248050 9.257270 3.416480 4.711418 2.170757 5.426219 3.873930 2.685361 3.418799 1.088170 2.143666 6.788007 4.648371 4.670794 6.429643 5.102710 7.262022 5.675463 7.208530 6.875240 4.993342 7.670201 4.810781 5.495306 5.729793 4.982352 3.554117 2.327312 0.000000 5.409620 4.579793 3.976589 9.356904 11.203390 10.314260 11.367896 3.921962 5.422754 3.419373 6.155682 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7.129199 6.104562 6.679978 3.924359 2.568939 4.842477 1.542964 4.693092 4.844751 6.062349 6.159235 6.670878 0.000000 1.407359 6.687184 8.500735 4.591598 5.467340 5.630102 6.133930 4.447924 4.340566 3.736035 5.244592 5.779360 2.468030 6.426882 4.650147 5.920766 5.754614 0.000000 6.451821 2.866531 1.294075 10.311491 12.080584 10.940958 12.003633 3.835285 5.045112 4.318345 5.673024 2.512997 5.831955 1.470926 3.810545 2.537197 7.039244 7.856612 0.000000 3.770395 8.827763 10.739743 3.293779 3.534144 4.374957 4.550947 6.550599 6.241587 5.792900 6.717215 7.951328 4.308435 8.618006 6.654508 8.017443 6.910735 2.450220 10.080303 0.000000 2.496546 7.507106 9.357248 3.286589 4.256234 4.428118 4.957582 5.184857 5.012850 4.380103 5.557447 6.576201 2.890051 7.213528 5.263037 6.620964 5.978105 1.414405 8.679295 1.418846 0.000000 5.051285 9.869130 11.777933 2.542328 2.554849 3.586463 3.663821 7.575327 7.254114 6.777515 7.462459 8.982347 5.264442 9.624215 7.583994 8.969596 7.587757 3.854246 11.094701 1.533178 2.555077 0.000000 2.382871 7.381720 9.193140 5.612325 6.015918 6.589674 6.851806 5.348454 5.128744 4.796794 6.188284 6.586515 3.740618 7.254589 5.657551 6.822766 6.517423 1.418213 8.612764 2.839258 2.460189 4.372249 0.000000 4.227192 9.361555 11.293627 4.598984 4.321298 5.543722 5.467915 7.188236 6.808009 6.523230 7.470815 8.552652 5.138339 9.249166 7.390509 8.702401 7.550641 2.822936 10.678166 1.412418 2.450001 2.555642 2.453689 0.000000 3.681346 8.708037 10.583889 5.604538 5.521793 6.542805 6.554989 6.666231 6.321053 6.098869 7.233244 7.945820 4.903724 8.638428 6.956100 8.170762 7.369193 2.436921 10.009579 2.449467 2.825115 3.857626 1.406199 1.417321 0.000000 7.403339 4.382768 2.420926 11.258504 13.131056 11.971824 13.092763 5.106726 6.434876 5.288541 7.064539 3.910991 6.759558 2.602485 4.418022 3.019688 8.481409 8.794329 1.516241 10.989007 9.591145 11.971127 9.549902 11.601137 10.939773 0.000000 5.454428 9.657117 11.676695 1.371278 1.399141 2.120277 2.221874 7.477832 6.993232 6.844689 6.893007 8.881547 5.391561 9.636646 7.775219 9.114151 6.866173 4.451798 11.086513 2.543801 3.115578 1.501543 5.177831 3.655010 4.846106 12.051197 0.000000 2.599878 3.821475 6.125859 5.756024 6.836814 6.228751 6.886757 2.164897 1.104365 2.733117 2.192702 3.414249 2.627492 4.637349 4.137446 4.901697 2.794174 3.392265 5.903992 5.251236 4.095875 6.333818 4.121902 5.743729 5.257780 7.225246 6.159067 0.000000 4.040944 2.452298 4.913459 7.398293 8.478688 7.740043 8.404723 2.145837 1.105160 3.398186 2.167357 2.663502 3.979792 4.076477 4.573187 4.839671 2.779679 5.031530 5.026133 7.013692 5.853835 8.110123 5.585555 7.416779 6.778848 6.486931 7.878898 1.778762 0.000000 5.258752 2.823121 4.986048 7.042693 8.452532 7.133593 8.017277 2.778265 2.179171 3.868479 1.106168 3.062615 4.479100 4.293274 4.884152 5.058475 2.182729 6.200349 5.126352 7.759303 6.551762 8.484494 7.151757 8.532828 8.257517 6.528597 7.893963 3.094542 2.497222 0.000000 4.281673 4.069901 6.179711 5.278490 6.805043 5.436848 6.397609 2.799200 2.193549 3.304650 1.109360 3.734456 3.345268 4.826252 4.479085 5.115268 2.185055 4.993910 5.984812 6.233452 5.062634 6.817575 6.117195 7.157710 7.101170 7.256601 6.179031 2.560288 3.088120 1.778063 0.000000 2.121975 5.064762 6.928298 4.107364 5.765522 4.876803 5.838485 2.769870 2.771114 2.180100 3.125303 4.144779 1.108261 4.892505 3.361715 4.553786 4.048788 2.720791 6.334982 4.135100 2.785242 4.922817 4.044735 5.096959 5.053457 7.377753 4.762497 2.326632 3.831077 3.963743 2.538118 0.000000 2.123284 5.809371 7.164268 4.677999 6.495449 5.759419 6.779613 3.445880 4.084695 2.168443 4.691451 4.595992 1.107878 4.840701 2.614591 4.005180 5.790132 2.765638 6.289440 4.215515 2.859365 4.999230 4.083299 5.170534 5.109594 7.018831 5.246040 3.723552 5.063028 5.341289 4.096537 1.798950 0.000000 3.512937 5.292321 5.822313 6.935148 8.833806 7.969020 9.065115 3.454908 4.759666 2.180738 5.548255 3.916098 2.708271 3.444432 1.095269 2.166448 6.946799 4.598580 4.700249 6.399847 5.074097 7.248384 5.625565 7.170434 6.831059 5.059405 7.571071 4.836190 5.519509 5.805991 5.161129 3.632002 2.343496 0.000000 5.420684 4.627518 4.053365 9.145677 11.075062 10.031389 11.169776 3.962724 5.479311 3.446495 6.235626 3.459950 4.691230 2.184801 2.164021 1.094551 7.743277 6.718305 2.768551 8.755151 7.385751 9.667671 7.591911 9.440302 8.916048 2.651766 9.882027 5.977040 5.912131 6.064595 6.123878 5.478871 4.680735 2.495399 0.000000 4.833225 5.187563 7.660500 5.529856 6.193039 5.399092 5.836551 4.249850 2.834352 4.952757 2.200652 5.253009 4.633876 6.604850 6.347293 7.049396 1.106562 5.102152 7.708177 6.039005 5.245408 6.710671 5.787717 6.620539 6.503226 9.124503 6.001982 2.607624 3.153267 3.110248 2.556039 3.773869 5.558395 7.022912 8.130075 0.000000 5.725113 4.273219 6.725454 7.237789 7.977574 7.108957 7.584152 4.234692 2.826380 5.345040 2.194081 4.793555 5.511650 6.219681 6.636775 7.003261 1.105890 6.298883 7.054120 7.615510 6.703562 8.408599 6.886340 8.101909 7.764991 8.548222 7.764413 3.143176 2.582978 2.539683 3.108048 4.851720 6.532088 7.507744 8.079786 1.785845 0.000000 6.141607 5.133822 7.442511 6.366517 7.250486 6.020398 6.603238 4.749926 3.536082 5.612508 2.200868 5.427164 5.591568 6.733513 6.865088 7.346024 1.105536 6.595514 7.641249 7.510456 6.638182 8.001975 7.432845 8.247923 8.208050 9.055045 7.101887 3.816058 3.792451 2.534147 2.531940 4.697357 6.439939 7.625037 8.385109 1.788787 1.786355 0.000000 2.789467 7.302096 9.093198 2.647680 4.176330 3.843989 4.643765 4.952801 4.877397 4.080283 5.191625 6.327865 2.580489 6.915855 4.916187 6.284191 5.733399 2.193261 8.384281 2.170543 1.094376 2.736023 3.459211 3.433879 3.919352 9.268668 2.922066 4.116032 5.845030 6.127000 4.514017 2.284919 2.369023 4.703172 7.032240 5.107496 6.582868 6.272214 0.000000 5.916142 10.816854 12.769677 3.385102 2.629075 4.198349 3.928356 8.550524 8.156922 7.787291 8.386839 9.965161 6.275752 10.634442 8.604266 9.989796 8.389779 4.619684 12.104255 2.169876 3.459078 1.102482 4.858427 2.625373 4.039989 12.990059 2.113149 7.186986 8.952911 9.434789 7.793453 5.950817 6.039704 8.257993 10.684964 7.446954 9.161888 8.797486 3.799730 0.000000 5.270572 10.129882 11.871690 2.767715 3.323845 3.968385 4.282681 7.772659 7.652963 6.815705 7.869603 9.135360 5.324956 9.627104 7.438898 8.834276 8.173627 4.194414 11.091135 2.168917 2.875888 1.106527 4.842834 3.238049 4.451434 11.850329 2.129507 6.807306 8.576096 8.831467 7.132878 5.102836 4.834467 6.961692 9.432574 7.385282 9.044395 8.570691 2.829170 1.781724 0.000000 6.248899 1.040080 1.566906 9.893456 11.411166 10.310921 11.233933 3.255256 3.832166 4.389820 4.318606 1.950640 5.764632 2.427861 4.618333 3.844441 5.406932 7.576471 2.263842 9.764712 8.422081 10.810310 8.252093 10.294963 9.605310 3.729692 10.623599 4.840477 3.458640 3.655650 4.981235 5.966743 6.543439 5.697199 4.557627 6.194233 5.180266 6.012642 8.198526 11.772033 11.022091 0.000000 2.560526 7.027956 8.744862 6.605404 7.043481 7.546153 7.828502 5.206375 5.047562 4.793392 6.298244 6.300019 4.040342 6.943026 5.592199 6.607265 6.669577 2.169412 8.213700 3.933092 3.441100 5.466028 1.094101 3.455883 2.190712 9.144708 6.237111 4.125439 5.321559 7.183476 6.392450 4.490355 4.510020 5.663100 7.363366 6.037538 6.884335 7.668662 4.352035 5.936708 5.912277 7.841391 0.000000 5.322335 10.418506 12.380163 5.047843 4.313204 5.886186 5.583539 8.265578 7.827972 7.612271 8.428877 9.635609 6.211744 10.344505 8.470049 9.789388 8.397083 3.918484 11.773162 2.177387 3.443457 2.759125 3.443921 1.095574 2.183536 12.692979 3.892600 6.751450 8.412422 9.507399 8.105532 6.122013 6.201693 8.215595 10.512782 7.413912 8.940180 9.042580 4.336976 2.365396 3.472368 11.361878 4.362217 0.000000 4.548447 9.363057 11.216075 6.609551 6.289981 7.488620 7.373502 7.452362 7.070148 6.962698 8.056456 8.668432 5.867688 9.363931 7.792124 8.942035 8.109872 3.429563 10.683425 3.440799 3.920572 4.734135 2.166466 2.180255 1.095462 11.607243 5.754222 6.011721 7.400195 9.069540 8.019957 6.059928 6.112664 7.686853 9.668797 7.231025 8.397163 8.981652 5.014789 4.722426 5.346963 10.238241 2.523127 2.512147 0.000000 7.568231 4.891913 3.154290 11.022450 13.007727 11.736445 12.924266 5.335258 6.717456 5.341371 7.192430 4.272744 6.748194 2.918949 4.343318 3.008066 8.669438 8.925260 2.174333 10.985951 9.582747 11.854649 9.803035 11.708451 11.164662 1.105448 11.894133 7.498417 6.928840 6.648895 7.226535 7.332783 6.869336 4.853713 2.453940 9.312229 8.861377 9.157626 9.151372 12.901980 11.652881 4.337705 9.508308 12.794432 11.903416 0.000000 7.223021 4.888615 3.158423 11.382955 13.213845 12.196649 13.287700 5.321618 6.707081 5.326710 7.529379 4.264541 6.734328 2.911951 4.329888 2.996690 8.947401 8.588772 2.173996 10.824244 9.459928 11.867100 9.244565 11.350901 10.624137 1.105350 12.084754 7.373877 6.762840 7.126646 7.710180 7.486861 6.931925 4.836858 2.443305 9.489343 9.015090 9.612267 9.224360 12.854048 11.717170 4.336431 8.780710 12.431179 11.236430 1.782039 0.000000 8.391458 4.852918 2.497180 12.253501 14.107658 12.917010 14.030797 5.958271 7.186616 6.284828 7.757473 4.655658 7.776908 3.496777 5.491571 4.095671 9.110740 9.791979 2.142710 12.016657 10.617833 13.013831 10.507145 12.605040 11.905948 1.100092 13.060502 8.037877 7.119211 7.120084 8.032051 8.351999 8.083989 6.157960 3.746098 9.825116 9.085190 9.647242 10.304306 14.030928 12.918250 4.023257 10.053450 13.698190 12.542494 1.796932 1.797140 0.000000 6.664269 9.200179 11.204369 2.104964 3.144658 1.019655 2.117189 7.409050 6.819091 7.083355 6.043684 8.632806 5.999905 9.463316 8.051669 9.176163 5.900232 6.220255 10.774865 5.241059 5.097902 4.533736 7.277707 6.449567 7.366485 11.806701 3.106694 6.368066 7.740179 6.810564 5.166565 5.023736 5.995921 8.071323 9.983006 5.340704 6.944867 5.655199 4.381167 5.198833 4.818477 10.117200 8.179221 6.856500 8.336803 11.522659 12.117702 12.716801 0.000000 0.3259556 0.0786879 0.0719843 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= 298 298 298 298 298 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 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= 21321 NPrTT= 109444 LenC2= 16885 LenP2D= 51112. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 3.86D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 300 300 300 300 300 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1217.91791653756 -1217.97300239448 -0.055085856916 -1218.24214644126 -0.269144046788 -1217.13123629854 1.110910142726 -1218.25302429413 -1.121787995597 -1218.37308455201 -0.120060257872 -1218.37411414593 -0.001029593922 -1218.37439466819 -0.000280522257 -1218.37442567817 -0.000031009986 -1218.37443442807 -0.000008749898 -1218.37444234740 -0.000007919333 -1218.37445842885 -0.000016081445 -1218.37445554314 0.000002885704 -1218.37445868536 -0.000003142212 -1218.37445880478 -0.000000119421 -1218.37445880542 -0.000000000638 -1218.37445880553 -0.000000000117 -1218.37445880557 -0.000000000039 -1218.37445881 18 1.213731853719e+03 -7.485339671924e+03 2.730786593035e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318204 IEndB= 318204 NGot= 939524096 MDV= 939321443 LenX= 939321443 LenY= 939222406 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. -6.14077152e-01 -5.00157168e-01 1.63492655e+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 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009687647 -0.001324722 -0.000531512 -0.027283350 0.022928948 -0.025401303 -0.031783933 0.048740962 -0.053882230 -0.016074089 -0.018946392 0.008847691 -0.000413777 -0.048672839 -0.007923934 -0.005723798 -0.016543523 0.000296116 0.017487150 0.060724131 -0.002308292 -0.011221249 0.002537728 -0.010195504 0.003716871 -0.004874304 -0.011562915 0.005981073 -0.007625454 0.021178290 -0.003541124 0.004982364 0.001640445 0.017246259 -0.002514886 0.002303986 -0.003585192 0.000837109 -0.005348936 -0.004588555 -0.006333377 0.007177895 0.009387944 -0.001658166 0.002470375 -0.012483515 -0.005110540 0.005145549 0.001836838 0.004784756 -0.000750609 -0.002270579 -0.005298254 -0.011169436 0.028703207 -0.035704403 0.039576772 0.006421834 -0.003177969 0.003263396 -0.000924956 0.001020337 0.000710473 0.009114007 -0.012566137 0.010171554 0.001205842 0.000179677 0.000810918 0.004726856 -0.001559796 -0.003062550 0.004570083 -0.005377037 -0.011164527 -0.015271542 -0.007164929 0.007489681 0.009967933 0.029857967 0.005378008 -0.002479035 0.003006299 0.004019706 0.000526470 0.001743799 0.005733307 0.000719400 -0.001098114 -0.000470846 0.001210353 -0.000591132 0.001332131 0.000628542 0.000551416 0.002275009 -0.002597948 0.002208781 0.004061012 0.002148890 -0.002631146 0.003324165 -0.001517719 -0.001467084 0.001496541 0.005587156 -0.003871043 -0.000402461 -0.003258646 0.000196619 -0.005105000 0.001616613 0.006404168 0.002471994 -0.001402981 0.002473542 0.004953648 -0.007161033 0.006525487 0.000336620 0.000062455 0.004764086 -0.004024699 0.018393971 -0.008601597 0.010236633 -0.003838307 -0.000482415 -0.001681502 0.005615578 -0.000612648 0.000235285 0.000593597 -0.001445101 -0.002996154 0.002990640 0.000068112 0.004150032 0.002973421 -0.003936677 0.000322506 0.001976127 0.002433124 -0.002604975 0.001699865 0.002220276 -0.000822352 0.060724131 0.012886486 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1218.39581914568 -1218.39583420811 -0.000015062437 -1218.39583243579 0.000001772322 -1218.39583462337 -0.000002187577 -1218.39583464987 -0.000000026503 -1218.39583466268 -0.000000012811 -1218.39583466324 -0.000000000562 -1218.39583466331 -0.000000000069 -1218.39583466335 -0.000000000041 -1218.39583466 9 1.212620405802e+03 -7.427134330458e+03 2.702252985966e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318204 IEndB= 318204 NGot= 939524096 MDV= 939321443 LenX= 939321443 LenY= 939222406 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.795707 -18.780497 -18.777002 -14.126322 -14.093259 -14.072287 -14.050201 -10.009008 -9.985567 -9.981890 -9.967947 -9.965281 -9.933560 -9.931269 -9.928901 -9.927469 -9.926897 -9.923816 -9.916572 -9.912859 -9.911385 -9.907665 -9.905752 -9.904669 -9.892418 -9.892248 -9.879761 -1.067975 -0.983110 -0.969670 -0.951198 -0.889276 -0.830508 -0.798000 -0.782644 -0.740505 -0.721459 -0.712414 -0.691113 -0.679647 -0.673668 -0.662477 -0.641423 -0.636149 -0.611492 -0.582879 -0.572744 -0.553841 -0.544436 -0.533207 -0.531260 -0.523701 -0.512011 -0.483482 -0.464121 -0.460635 -0.456270 -0.451799 -0.442451 -0.427037 -0.416562 -0.413844 -0.410001 -0.402546 -0.400784 -0.395345 -0.392441 -0.379775 -0.378946 -0.376064 -0.367719 -0.359987 -0.355081 -0.350978 -0.345081 -0.338654 -0.332210 -0.329737 -0.324509 -0.323256 -0.315548 -0.312354 -0.303468 -0.303075 -0.295512 -0.291874 -0.286640 -0.282257 -0.279045 -0.275105 -0.270861 -0.255845 -0.238955 -0.227713 -0.225730 -0.205599 -0.197887 -0.109558 -0.093084 -0.046576 -0.041188 -0.034735 -0.025846 -0.024968 0.031151 0.056739 0.066335 0.075767 0.084422 0.086213 0.089968 0.093678 0.097594 0.103707 0.112547 0.114568 0.123139 0.126040 0.127059 0.128253 0.134069 0.135933 0.138567 0.140495 0.146333 0.150696 0.155151 0.160226 0.162887 0.164830 0.166265 0.169960 0.176146 0.180795 0.185403 0.188266 0.192270 0.196838 0.203013 0.209452 0.210282 0.222837 0.229544 0.235487 0.236871 0.244248 0.245909 0.253423 0.256556 0.259779 0.268618 0.271871 0.275046 0.276648 0.283998 0.286150 0.292029 0.294214 0.299614 0.303948 0.307398 0.319879 0.324383 0.328661 0.333311 0.334955 0.342121 0.343724 0.345918 0.362626 0.366362 0.367971 0.369922 0.376439 0.379486 0.382689 0.383162 0.387304 0.389976 0.396076 0.400520 0.404806 0.414398 0.415324 0.420142 0.422424 0.425417 0.427374 0.434109 0.435737 0.441208 0.448340 0.452763 0.458913 0.462364 0.466272 0.473919 0.481267 0.485726 0.491322 0.498006 0.506020 0.519561 0.534644 0.536955 0.539342 0.547109 0.549326 0.553216 0.567649 0.585117 0.592675 0.602660 0.610457 0.612521 0.616708 0.619556 0.623341 0.643913 0.653773 0.661497 0.691641 0.705814 0.710063 0.722792 0.729402 0.733079 0.750852 0.764141 0.768141 0.795528 0.802393 0.819850 0.829616 0.849234 0.866537 0.879679 0.881333 0.894119 0.904474 0.918475 0.940783 0.949543 0.958504 0.965561 0.969342 0.974493 0.990929 1.004625 1.015301 1.027324 1.027977 1.046063 1.057547 1.059616 1.068465 1.075497 1.090193 1.099800 1.109563 1.115916 1.124509 1.136090 1.137854 1.145300 1.156131 1.176155 1.189809 1.193595 1.197628 1.215888 1.250140 1.275230 1.281656 1.288606 1.318355 1.334700 1.348128 1.366681 1.396155 1.405248 1.430289 1.499246 1.514379 1.635165 1.767127 1.831972 22.277359 22.319744 22.474393 22.501959 22.545339 22.553067 22.563261 22.568466 22.587713 22.612004 22.639576 22.642346 22.654991 22.662236 22.678486 22.692143 22.705971 22.720343 22.787417 22.794895 31.268938 31.391214 31.447762 31.483454 41.519145 41.549961 41.572287 29.115949 29.115742 29.117182 22.044312 22.048351 22.047262 22.046006 15.956657 15.953294 15.954537 15.956511 15.956984 15.953912 15.952665 15.955556 15.955649 15.954099 15.953424 15.953985 15.954472 15.955945 15.953145 15.954554 15.954899 15.956570 15.958414 15.957666 1.925485 2.442225 2.517897 2.700520 2.285498 2.029722 1.547630 1.557537 1.574779 1.546235 1.539951 1.568816 1.577611 1.660208 1.641287 1.772391 1.859812 1.470706 1.712041 1.762022 1.560428 1.563641 1.620674 1.451956 1.686822 1.431817 1.329346 1.592533 1.387391 1.380456 1.379656 1.340466 1.495572 1.384639 1.063754 1.359668 1.375064 1.071538 1.253778 1.340039 1.259634 1.739224 1.158478 1.384136 1.290513 1.345507 1.393062 1.416390 1.534047 1.360564 1.652605 1.580026 1.466441 1.537348 1.729158 1.760010 1.512993 1.208329 1.761431 1.841469 1.433166 1.790889 1.460230 1.718512 2.174433 1.410347 1.193442 2.460067 1.656259 1.682143 1.878327 2.286723 1.557960 1.599603 1.775499 1.782459 1.805332 1.674757 1.925488 1.316520 1.261103 1.406271 1.770476 1.501467 1.715808 1.159292 1.526166 1.510638 1.853398 1.313194 1.346653 1.348735 1.201257 1.540013 1.624248 1.432690 1.752080 1.224500 1.335318 1.479396 1.521242 1.142566 1.582414 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.13237 0.85929 0.94642 0.91933 1.04363 1.23018 1.14406 0.27406 0.39430 0.32553 1.13229 0.85943 0.94621 0.90141 1.12683 1.16039 1.16901 0.27627 0.41087 0.41904 1.13249 0.85924 0.96377 0.89828 1.28701 1.04507 1.04679 0.44433 0.31795 0.32469 1.16009 0.82994 0.91510 0.81782 1.04143 0.81378 0.96479 0.26635 -0.03357 0.26969 1.16012 0.82986 0.92305 0.80117 1.03603 0.83522 0.94705 0.29090 0.00556 0.29155 1.15944 0.83085 0.86820 0.68897 0.99758 0.96478 1.06529 0.25611 0.18925 0.33857 1.16043 0.82962 0.94960 0.83975 0.84320 1.03554 0.84107 0.13731 0.17208 0.19585 1.17436 0.81377 0.75105 0.45973 0.89790 0.84945 0.84271 -0.09976 0.04104 0.06826 1.17423 0.81413 0.71885 0.71540 0.92023 0.86659 0.89951 0.18428 0.07151 0.17167 1.17439 0.81379 0.75528 0.43090 0.89576 0.84298 0.84265 -0.16343 -0.03125 0.00514 1.17432 0.81425 0.72590 0.61236 0.91328 0.84844 0.88302 0.17934 0.07837 0.14662 1.17446 0.81369 0.77070 0.38928 0.94136 0.78986 0.79042 0.07654 0.13062 0.12230 1.17436 0.81399 0.73637 0.74781 0.90181 0.89810 0.80434 0.14587 0.18357 0.13288 1.17425 0.81393 0.74223 0.46731 0.89146 0.87661 0.87359 -0.05330 0.03048 0.03473 1.17435 0.81402 0.74837 0.55476 0.92040 0.85282 0.85352 0.13143 0.20669 0.21415 1.17437 0.81396 0.75040 0.58517 0.93672 0.83908 0.83674 0.07481 0.17662 0.17913 1.17426 0.81437 0.72526 0.68475 0.90279 0.89963 0.89866 0.20638 0.19640 0.19213 1.17447 0.81398 0.77680 0.30061 0.76808 0.84505 0.91724 -0.01954 0.09233 -0.03807 1.17465 0.81378 0.79135 0.33653 0.92782 0.76220 0.75876 0.04892 0.09112 0.09330 1.17442 0.81393 0.75548 0.40504 0.89603 0.80981 0.86552 -0.22026 0.10956 -0.10059 1.17427 0.81401 0.74117 0.58047 0.90668 0.84714 0.89797 0.02653 0.25666 0.24418 1.17418 0.81417 0.72145 0.71815 0.93149 0.85050 0.93032 0.18186 0.10124 0.17962 1.17434 0.81412 0.74933 0.56148 0.93276 0.81844 0.87707 0.09783 0.20647 0.15929 1.17437 0.81408 0.74899 0.56230 0.93283 0.81785 0.87031 0.20350 0.20973 0.12857 1.17442 0.81414 0.75703 0.51371 0.91267 0.80288 0.88723 -0.04553 0.21631 0.15883 1.17418 0.81427 0.72602 0.72212 0.91732 0.91454 0.91278 0.22204 0.19220 0.18982 1.17448 0.81396 0.79150 0.33637 0.80493 0.93084 0.80385 0.15125 -0.11415 0.19365 0.51412 0.24777 0.50914 0.25076 0.51321 0.25090 0.51529 0.29574 0.51327 0.26239 0.51510 0.25932 0.51598 0.24358 0.51695 0.23999 0.51088 0.27655 0.51032 0.26933 0.51134 0.27079 0.51470 0.20755 0.50863 0.24798 0.50620 0.25134 0.43698 0.18115 0.51133 0.23223 0.51568 0.24775 0.51566 0.25493 0.50394 0.25320 0.50388 0.25158 0.50503 0.23017 0.48340 0.15752 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 N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.269162 -0.401758 -0.319616 -0.045430 -0.120515 -0.359053 -0.004456 0.201472 -0.536398 0.433789 -0.375891 0.000757 -0.539082 0.148713 -0.470516 -0.366986 -0.694636 0.369047 0.201562 0.491069 -0.489071 -0.602977 -0.391134 -0.462532 -0.191682 -0.785280 0.113315 0.238113 0.240097 0.235886 0.188970 0.224340 0.225587 0.240443 0.243063 0.212573 0.220352 0.217866 0.277754 0.243383 0.242461 0.381870 0.256438 0.236576 0.229410 0.242855 0.244536 0.264804 0.359074 0.00000 -4.50095275e-01 -6.85225565e-01 1.76630992e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1440 -1.7417 4.4895 4.9495 -177.0000 -153.5089 -150.7550 3.9750 -8.2797 5.6472 -16.5787 6.9124 9.6663 3.9750 -8.2797 5.6472 -124.2423 10.2571 -14.4932 11.1619 -188.8027 99.8906 23.9750 -11.9997 16.9192 37.8540 -16541.0421 -2969.1710 -1452.4396 -86.4602 -723.5506 86.3071 51.7605 -214.6267 -5.5510 -3102.3422 -2651.4678 -617.1153 26.8240 -45.7232 53.7696 0 -1218.3958347 5.157E-9 4.256E-6 -12.3258642,5.1391872,7.1866771,2.9553423,-6.1557319,4.1985762 C01 [X(C20H22N4O3)] -0.4500953 -0.6852256 1.7663099 @ -0.000004810 0.000009549 -0.000003132 -0.000000862 0.000005064 -0.000003194 0.000002875 -0.000003477 0.000005048 0.000003962 0.000017368 0.000001563 -0.000001284 0.000011428 0.000002130 -0.000007928 -0.000014189 0.000001280 0.000008368 -0.000011416 -0.000006328 -0.000004490 0.000012074 -0.000001511 0.000000724 -0.000010465 -0.000008862 0.000003450 -0.000003571 0.000008386 -0.000000776 0.000004384 0.000001058 0.000004963 -0.000009129 -0.000000203 0.000001610 -0.000005342 0.000001763 -0.000003974 0.000005583 -0.000004388 0.000006219 0.000002224 -0.000002936 -0.000004482 0.000000920 -0.000000748 0.000002739 -0.000000466 -0.000001391 0.000004856 -0.000004803 0.000005040 -0.000002776 0.000009482 -0.000005435 -0.000000926 0.000000403 0.000002148 -0.000005521 0.000001397 0.000001739 0.000002543 -0.000004270 0.000000120 -0.000007516 -0.000004935 0.000000980 -0.000000400 -0.000003385 -0.000000358 0.000003775 -0.000003211 0.000002167 0.000002935 0.000003469 -0.000004373 -0.000002804 -0.000005960 0.000001330 0.000000201 -0.000001686 -0.000001223 0.000002979 0.000000533 -0.000000271 0.000001027 0.000000311 -0.000002683 0.000001749 -0.000000709 -0.000003358 -0.000000729 0.000000559 -0.000000607 0.000000394 0.000002219 0.000002548 -0.000003113 0.000001898 0.000002867 -0.000000103 0.000002740 0.000002567 0.000001606 -0.000001237 -0.000001848 0.000001192 -0.000002622 -0.000001975 0.000001553 -0.000000217 -0.000003867 -0.000001656 0.000000365 0.000000508 -0.000001029 -0.000000117 0.000003831 0.000001021 -0.000000291 0.000001809 0.000000146 -0.000000648 -0.000000376 0.000000403 -0.000002181 0.000002730 -0.000000522 -0.000002703 0.000003784 -0.000001317 -0.000003734 0.000002441 -0.000002047 0.000003353 0.000001075 -0.000002037 0.000002363 0.000003037 -0.000000626 0.000003341 -0.000000409 0.000000439 -0.000000263 -0.000002470 344.23899999999975 AuxInfo=1/0/N:17,26,11,25,9,24,23,15,16,21,22,13,19,20,10,18,14,8,27,12,4,5,6,7,3,2,1/CRV:4.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,24.2,25.1/rA:49OOO1N2N2NN2C3CC3CC3CC3C3C3CC3C3C3C3CC3C3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;;s8;s8;s9;s2s8;s1s10;s12;s10;s14s15;s11;s1;s3s14;;s18s20;s20;s18;s20;s23s24;s19;s4s5s22;s9;s9;s11;s11;s13;s13;s15;s16;s17;s17;s17;s21;s22;s22;s2;s23;s24;s25;s26;s26;s26;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000184800 EM64L-G09RevD.01 11-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C20H22N4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 344.23899999999975 0 1 AuxInfo=1/0/N:17,26,11,25,9,24,23,15,16,21,22,13,19,20,10,18,14,8,27,12,4,5,6,7,3,2,1/CRV:4.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,24.2,25.1/rA:49OOO1N2N2NN2C3CC3CC3CC3C3C3CC3C3C3C3CC3C3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;;s8;s8;s9;s2s8;s1s10;s12;s10;s14s15;s11;s1;s3s14;;s18s20;s20;s18;s20;s23s24;s19;s4s5s22;s9;s9;s11;s11;s13;s13;s15;s16;s17;s17;s17;s21;s22;s22;s2;s23;s24;s25;s26;s26;s26;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8665.inp" -scrdir="/scratch/" chk=000184800-Freq.chk nprocshared=4 mem=3GB #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 000184800 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000028 0.070123 0.020323 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.284075e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2293.8651450369 314 736 314 97 97 IExCor= 1009 DFT=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 0 344.23899999999975 AuxInfo=1/0/N:17,26,11,25,9,24,23,15,16,21,22,13,19,20,10,18,14,8,27,12,4,5,6,7,3,2,1/CRV:4.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,24.2,25.1/rA:49OOO1N2N2NN2C3CC3CC3CC3C3C3CC3C3C3C3CC3C3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;;s8;s8;s9;s2s8;s1s10;s12;s10;s14s15;s11;s1;s3s14;;s18s20;s20;s18;s20;s23s24;s19;s4s5s22;s9;s9;s11;s11;s13;s13;s15;s16;s17;s17;s17;s21;s22;s22;s2;s23;s24;s25;s26;s26;s26;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.405657 0.000000 7.111917 2.515655 0.000000 5.285605 8.959598 10.903305 0.000000 6.497927 10.412562 12.568357 2.298638 0.000000 6.260933 9.361095 11.413119 1.370043 2.168105 0.000000 6.957931 10.246169 12.420263 2.322428 1.357066 1.387498 0.000000 3.153928 2.401683 4.255396 6.827801 8.373504 7.429371 8.355319 0.000000 3.337830 2.800679 5.165745 6.427181 7.680059 6.828095 7.593652 1.517253 0.000000 2.422050 3.684377 5.070701 6.205912 7.910342 7.018589 8.017433 1.416068 2.581297 0.000000 4.437349 3.354264 5.678554 6.128857 7.440927 6.259272 7.083030 2.557804 1.556526 3.487405 0.000000 4.425496 1.376503 2.826528 8.175200 9.774922 8.736330 9.699584 1.428926 2.534981 2.439273 3.329379 0.000000 1.483301 4.946939 6.561587 4.857881 6.505017 5.787625 6.730493 2.545386 3.018354 1.514007 3.769060 3.840078 0.000000 5.028729 2.451012 2.396911 8.892330 10.652399 9.571599 10.623591 2.504895 3.876931 2.847941 4.622555 1.442410 4.361243 0.000000 3.373346 4.197316 4.847096 7.099531 8.948200 8.010602 9.089964 2.472931 3.885643 1.426513 4.717205 2.820976 2.527630 2.450207 0.000000 4.573911 3.731090 3.702083 8.387068 10.251208 9.219437 10.320538 2.868205 4.384768 2.455241 5.176928 2.464340 3.822724 1.425480 1.398345 0.000000 5.239036 4.451005 6.883265 6.240287 7.129199 6.104562 6.679978 3.924358 2.568939 4.842476 1.542964 4.693092 4.844751 6.062349 6.159235 6.670878 0.000000 1.407358 6.687183 8.500734 4.591598 5.467340 5.630102 6.133930 4.447923 4.340565 3.736034 5.244591 5.779360 2.468030 6.426882 4.650147 5.920766 5.754614 0.000000 6.451821 2.866531 1.294074 10.311491 12.080584 10.940958 12.003633 3.835286 5.045113 4.318345 5.673024 2.512997 5.831955 1.470926 3.810546 2.537197 7.039244 7.856612 0.000000 3.770394 8.827763 10.739743 3.293778 3.534144 4.374956 4.550947 6.550599 6.241587 5.792900 6.717214 7.951328 4.308435 8.618006 6.654508 8.017443 6.910735 2.450221 10.080303 0.000000 2.496546 7.507106 9.357248 3.286589 4.256234 4.428118 4.957581 5.184857 5.012850 4.380104 5.557447 6.576202 2.890051 7.213528 5.263037 6.620964 5.978105 1.414405 8.679295 1.418846 0.000000 5.051284 9.869130 11.777933 2.542328 2.554850 3.586463 3.663821 7.575326 7.254114 6.777515 7.462459 8.982347 5.264442 9.624215 7.583994 8.969596 7.587757 3.854246 11.094701 1.533178 2.555077 0.000000 2.382871 7.381719 9.193140 5.612325 6.015918 6.589674 6.851806 5.348454 5.128744 4.796794 6.188284 6.586515 3.740618 7.254588 5.657551 6.822766 6.517423 1.418213 8.612765 2.839259 2.460189 4.372249 0.000000 4.227191 9.361554 11.293626 4.598984 4.321299 5.543722 5.467916 7.188235 6.808008 6.523229 7.470814 8.552652 5.138339 9.249165 7.390509 8.702400 7.550641 2.822936 10.678166 1.412418 2.450001 2.555643 2.453689 0.000000 3.681346 8.708037 10.583890 5.604538 5.521793 6.542805 6.554989 6.666231 6.321053 6.098869 7.233245 7.945820 4.903724 8.638429 6.956101 8.170762 7.369194 2.436922 10.009579 2.449468 2.825115 3.857626 1.406199 1.417320 0.000000 7.403340 4.382768 2.420926 11.258505 13.131056 11.971824 13.092764 5.106727 6.434877 5.288542 7.064540 3.910992 6.759559 2.602485 4.418023 3.019688 8.481409 8.794329 1.516241 10.989007 9.591145 11.971127 9.549902 11.601137 10.939773 0.000000 5.454427 9.657116 11.676694 1.371277 1.399142 2.120277 2.221874 7.477831 6.993231 6.844689 6.893006 8.881547 5.391560 9.636646 7.775218 9.114151 6.866173 4.451797 11.086513 2.543800 3.115577 1.501543 5.177831 3.655010 4.846105 12.051197 0.000000 2.599879 3.821474 6.125858 5.756025 6.836814 6.228751 6.886758 2.164896 1.104365 2.733117 2.192702 3.414248 2.627492 4.637349 4.137447 4.901697 2.794174 3.392265 5.903991 5.251236 4.095875 6.333819 4.121903 5.743729 5.257780 7.225246 6.159068 0.000000 4.040944 2.452297 4.913458 7.398293 8.478689 7.740042 8.404723 2.145837 1.105160 3.398185 2.167357 2.663501 3.979792 4.076476 4.573187 4.839670 2.779679 5.031530 5.026133 7.013692 5.853835 8.110123 5.585555 7.416779 6.778849 6.486931 7.878898 1.778762 0.000000 5.258752 2.823121 4.986047 7.042693 8.452532 7.133593 8.017277 2.778265 2.179171 3.868479 1.106168 3.062614 4.479099 4.293274 4.884152 5.058474 2.182729 6.200349 5.126352 7.759303 6.551761 8.484494 7.151757 8.532827 8.257518 6.528597 7.893963 3.094542 2.497222 0.000000 4.281673 4.069901 6.179710 5.278490 6.805043 5.436848 6.397610 2.799199 2.193549 3.304649 1.109359 3.734455 3.345267 4.826251 4.479084 5.115267 2.185055 4.993909 5.984812 6.233452 5.062634 6.817576 6.117195 7.157710 7.101171 7.256601 6.179031 2.560288 3.088120 1.778063 0.000000 2.121975 5.064761 6.928297 4.107365 5.765522 4.876803 5.838486 2.769869 2.771113 2.180100 3.125302 4.144778 1.108261 4.892504 3.361715 4.553785 4.048787 2.720791 6.334982 4.135100 2.785242 4.922818 4.044735 5.096959 5.053458 7.377753 4.762497 2.326632 3.831076 3.963742 2.538117 0.000000 2.123283 5.809371 7.164268 4.677999 6.495449 5.759419 6.779613 3.445879 4.084695 2.168444 4.691451 4.595992 1.107878 4.840702 2.614592 4.005180 5.790132 2.765637 6.289441 4.215515 2.859365 4.999230 4.083299 5.170534 5.109594 7.018832 5.246039 3.723552 5.063027 5.341289 4.096536 1.798951 0.000000 3.512938 5.292320 5.822313 6.935149 8.833806 7.969019 9.065116 3.454908 4.759666 2.180738 5.548255 3.916098 2.708272 3.444432 1.095269 2.166448 6.946799 4.598580 4.700249 6.399847 5.074098 7.248384 5.625565 7.170435 6.831060 5.059405 7.571071 4.836191 5.519508 5.805991 5.161129 3.632003 2.343496 0.000000 5.420684 4.627517 4.053365 9.145677 11.075062 10.031389 11.169776 3.962724 5.479311 3.446495 6.235626 3.459950 4.691230 2.184801 2.164021 1.094551 7.743277 6.718304 2.768551 8.755152 7.385752 9.667671 7.591911 9.440301 8.916048 2.651766 9.882026 5.977040 5.912130 6.064594 6.123877 5.478871 4.680736 2.495399 0.000000 4.833225 5.187562 7.660499 5.529856 6.193040 5.399093 5.836551 4.249850 2.834352 4.952757 2.200652 5.253009 4.633876 6.604850 6.347293 7.049395 1.106562 5.102152 7.708177 6.039006 5.245408 6.710671 5.787718 6.620539 6.503226 9.124503 6.001983 2.607624 3.153267 3.110248 2.556040 3.773869 5.558396 7.022913 8.130075 0.000000 5.725113 4.273220 6.725454 7.237788 7.977573 7.108957 7.584151 4.234692 2.826380 5.345040 2.194082 4.793555 5.511650 6.219681 6.636775 7.003261 1.105890 6.298883 7.054120 7.615510 6.703562 8.408599 6.886341 8.101909 7.764991 8.548223 7.764413 3.143176 2.582978 2.539684 3.108049 4.851720 6.532088 7.507744 8.079786 1.785844 0.000000 6.141607 5.133822 7.442511 6.366517 7.250486 6.020397 6.603237 4.749926 3.536082 5.612508 2.200867 5.427164 5.591567 6.733513 6.865088 7.346024 1.105536 6.595513 7.641249 7.510455 6.638181 8.001975 7.432844 8.247923 8.208050 9.055045 7.101887 3.816058 3.792451 2.534147 2.531940 4.697356 6.439939 7.625037 8.385109 1.788786 1.786354 0.000000 2.789466 7.302096 9.093198 2.647681 4.176331 3.843989 4.643766 4.952801 4.877397 4.080284 5.191625 6.327866 2.580490 6.915855 4.916187 6.284191 5.733399 2.193261 8.384282 2.170542 1.094376 2.736023 3.459211 3.433879 3.919352 9.268668 2.922066 4.116033 5.845030 6.127000 4.514017 2.284920 2.369023 4.703173 7.032240 5.107497 6.582869 6.272214 0.000000 5.916142 10.816854 12.769677 3.385102 2.629075 4.198349 3.928357 8.550523 8.156922 7.787291 8.386838 9.965162 6.275752 10.634442 8.604266 9.989796 8.389780 4.619684 12.104256 2.169876 3.459078 1.102482 4.858427 2.625374 4.039989 12.990060 2.113150 7.186987 8.952911 9.434789 7.793453 5.950817 6.039704 8.257993 10.684964 7.446955 9.161888 8.797486 3.799730 0.000000 5.270572 10.129882 11.871690 2.767715 3.323845 3.968385 4.282681 7.772659 7.652963 6.815705 7.869603 9.135361 5.324956 9.627104 7.438899 8.834276 8.173627 4.194414 11.091136 2.168917 2.875888 1.106527 4.842835 3.238049 4.451434 11.850330 2.129507 6.807306 8.576096 8.831467 7.132879 5.102837 4.834467 6.961693 9.432575 7.385282 9.044396 8.570691 2.829170 1.781724 0.000000 6.248899 1.040080 1.566905 9.893456 11.411166 10.310920 11.233933 3.255256 3.832166 4.389820 4.318607 1.950639 5.764632 2.427861 4.618333 3.844440 5.406932 7.576471 2.263841 9.764712 8.422081 10.810310 8.252093 10.294963 9.605310 3.729692 10.623599 4.840477 3.458639 3.655651 4.981234 5.966742 6.543439 5.697199 4.557627 6.194233 5.180266 6.012643 8.198527 11.772033 11.022091 0.000000 2.560527 7.027956 8.744862 6.605404 7.043481 7.546154 7.828502 5.206375 5.047562 4.793393 6.298245 6.300019 4.040343 6.943027 5.592200 6.607266 6.669577 2.169413 8.213701 3.933093 3.441101 5.466028 1.094101 3.455883 2.190712 9.144709 6.237111 4.125439 5.321559 7.183477 6.392451 4.490356 4.510021 5.663101 7.363366 6.037538 6.884336 7.668662 4.352036 5.936708 5.912277 7.841391 0.000000 5.322335 10.418505 12.380163 5.047843 4.313204 5.886186 5.583539 8.265578 7.827971 7.612271 8.428877 9.635609 6.211744 10.344505 8.470049 9.789388 8.397083 3.918485 11.773163 2.177387 3.443456 2.759125 3.443922 1.095574 2.183536 12.692980 3.892600 6.751451 8.412422 9.507399 8.105532 6.122013 6.201692 8.215595 10.512782 7.413913 8.940180 9.042580 4.336976 2.365396 3.472368 11.361878 4.362217 0.000000 4.548447 9.363057 11.216075 6.609551 6.289981 7.488620 7.373502 7.452362 7.070147 6.962698 8.056456 8.668432 5.867687 9.363931 7.792124 8.942034 8.109872 3.429564 10.683425 3.440799 3.920572 4.734135 2.166466 2.180255 1.095461 11.607244 5.754222 6.011722 7.400196 9.069540 8.019958 6.059928 6.112663 7.686854 9.668797 7.231026 8.397163 8.981652 5.014789 4.722426 5.346963 10.238241 2.523126 2.512148 0.000000 7.568231 4.891912 3.154290 11.022450 13.007727 11.736445 12.924266 5.335258 6.717456 5.341371 7.192430 4.272744 6.748194 2.918949 4.343318 3.008066 8.669438 8.925259 2.174333 10.985950 9.582747 11.854649 9.803034 11.708451 11.164662 1.105447 11.894132 7.498417 6.928839 6.648894 7.226535 7.332783 6.869336 4.853712 2.453939 9.312229 8.861377 9.157626 9.151372 12.901980 11.652882 4.337705 9.508308 12.794432 11.903415 0.000000 7.223021 4.888614 3.158422 11.382955 13.213845 12.196648 13.287700 5.321617 6.707080 5.326710 7.529379 4.264540 6.734328 2.911950 4.329888 2.996690 8.947400 8.588772 2.173996 10.824244 9.459928 11.867099 9.244565 11.350900 10.624137 1.105350 12.084753 7.373876 6.762838 7.126645 7.710179 7.486860 6.931924 4.836858 2.443305 9.489342 9.015089 9.612267 9.224360 12.854047 11.717170 4.336430 8.780710 12.431179 11.236430 1.782038 0.000000 8.391458 4.852918 2.497181 12.253502 14.107659 12.917009 14.030797 5.958272 7.186617 6.284828 7.757474 4.655659 7.776908 3.496778 5.491571 4.095672 9.110740 9.791979 2.142710 12.016658 10.617834 13.013831 10.507145 12.605040 11.905948 1.100092 13.060502 8.037877 7.119211 7.120084 8.032051 8.351999 8.083989 6.157960 3.746098 9.825116 9.085191 9.647242 10.304306 14.030929 12.918250 4.023257 10.053450 13.698190 12.542494 1.796932 1.797140 0.000000 6.664269 9.200179 11.204369 2.104964 3.144658 1.019654 2.117188 7.409049 6.819091 7.083355 6.043684 8.632807 5.999905 9.463317 8.051669 9.176163 5.900233 6.220255 10.774865 5.241059 5.097902 4.533736 7.277707 6.449567 7.366485 11.806701 3.106694 6.368067 7.740179 6.810564 5.166565 5.023737 5.995921 8.071323 9.983006 5.340705 6.944867 5.655199 4.381168 5.198833 4.818477 10.117200 8.179221 6.856500 8.336803 11.522660 12.117702 12.716801 0.000000 C20H22N4O3 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 0 344.23899999999975 AuxInfo=1/0/N:17,26,11,25,9,24,23,15,16,21,22,13,19,20,10,18,14,8,27,12,4,5,6,7,3,2,1/CRV:4.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,24.2,25.1/rA:49OOO1N2N2NN2C3CC3CC3CC3C3C3CC3C3C3C3CC3C3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;;s8;s8;s9;s2s8;s1s10;s12;s10;s14s15;s11;s1;s3s14;;s18s20;s20;s18;s20;s23s24;s19;s4s5s22;s9;s9;s11;s11;s13;s13;s15;s16;s17;s17;s17;s21;s22;s22;s2;s23;s24;s25;s26;s26;s26;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3259556 0.0786879 0.0719843 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= 21321 NPrTT= 109444 LenC2= 16885 LenP2D= 51112. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 3.86D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 300 300 300 300 300 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1217.95312117850 -1217.87472013453 0.078401043970 -1218.23735571661 -0.362635582082 -1218.31199917433 -0.074643457715 -1218.38526291941 -0.073263745084 -1218.39402544575 -0.008762526337 -1218.39544134213 -0.001415896381 -1218.39560358649 -0.000162244361 -1218.39565782429 -0.000054237793 -1218.39583372406 -0.000175899776 -1218.39584325626 -0.000009532196 -1218.39583470005 0.000008556211 -1218.39584625827 -0.000011558219 -1218.39584666673 -0.000000408461 -1218.39584667511 -0.000000008388 -1218.39584667539 -0.000000000275 -1218.39584667544 -0.000000000049 -1218.39584667550 -0.000000000062 -1218.39584668 18 1.212620299377e+03 -7.427134188805e+03 2.702252897716e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318724 IEndB= 318724 NGot= 402653184 MDV= 402450011 LenX= 402450011 LenY= 402350974 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= 402652376 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= 660000000 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= 2.10D-14 1.00D-09 XBig12= 7.26D+02 1.39D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.10D-14 1.00D-09 XBig12= 2.88D+02 3.95D+00. 147 vectors produced by pass 2 Test12= 2.10D-14 1.00D-09 XBig12= 7.89D-01 1.25D-01. 147 vectors produced by pass 3 Test12= 2.10D-14 1.00D-09 XBig12= 6.84D-04 3.11D-03. 103 vectors produced by pass 4 Test12= 2.10D-14 1.00D-09 XBig12= 1.66D-07 3.50D-05. 14 vectors produced by pass 5 Test12= 2.10D-14 1.00D-09 XBig12= 1.48D-11 3.05D-07. 3 vectors produced by pass 6 Test12= 2.10D-14 1.00D-09 XBig12= 4.42D-15 3.93D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 708 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 262.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 355.969 2.708 227.210 -20.507 5.205 203.784 622.857 28.668 413.099 -26.165 31.786 418.822 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9152.700S 2017-10-11T12:49:59.000+02:00 -18.79571 -18.78049 -18.77700 -14.12632 -14.09326 -14.07230 -14.05021 -10.00901 -9.98558 -9.98189 -9.96794 -9.96528 -9.93356 -9.93127 -9.92890 -9.92747 -9.92690 -9.92382 -9.91657 -9.91286 -9.91139 -9.90766 -9.90575 -9.90466 -9.89242 -9.89224 -9.87976 -1.06798 -0.98311 -0.96967 -0.95120 -0.88928 -0.83051 -0.79800 -0.78264 -0.74050 -0.72146 -0.71241 -0.69111 -0.67964 -0.67367 -0.66248 -0.64142 -0.63615 -0.61149 -0.58288 -0.57274 -0.55384 -0.54444 -0.53321 -0.53126 -0.52370 -0.51201 -0.48348 -0.46412 -0.46063 -0.45627 -0.45181 -0.44245 -0.42704 -0.41656 -0.41385 -0.41000 -0.40254 -0.40078 -0.39534 -0.39244 -0.37977 -0.37895 -0.37606 -0.36772 -0.35999 -0.35508 -0.35098 -0.34508 -0.33866 -0.33221 -0.32974 -0.32451 -0.32326 -0.31555 -0.31235 -0.30347 -0.30307 -0.29551 -0.29187 -0.28664 -0.28226 -0.27905 -0.27511 -0.27086 -0.25585 -0.23895 -0.22771 -0.22573 -0.20560 -0.19788 -0.10956 -0.09309 -0.04658 -0.04118 -0.03474 -0.02585 -0.02497 0.03115 0.05674 0.06634 0.07576 0.08442 0.08621 0.08997 0.09367 0.09759 0.10369 0.11254 0.11456 0.12314 0.12602 0.12705 0.12824 0.13406 0.13593 0.13855 0.14048 0.14633 0.15068 0.15511 0.16022 0.16288 0.16482 0.16627 0.16994 0.17613 0.18079 0.18540 0.18826 0.19225 0.19684 0.20301 0.20945 0.21028 0.22284 0.22955 0.23549 0.23686 0.24426 0.24591 0.25344 0.25657 0.25976 0.26859 0.27188 0.27505 0.27665 0.28401 0.28612 0.29202 0.29422 0.29959 0.30395 0.30736 0.31989 0.32435 0.32860 0.33329 0.33493 0.34210 0.34370 0.34589 0.36261 0.36634 0.36796 0.36992 0.37645 0.37945 0.38269 0.38315 0.38729 0.38999 0.39606 0.40049 0.40481 0.41439 0.41531 0.42014 0.42241 0.42542 0.42736 0.43411 0.43574 0.44119 0.44832 0.45276 0.45892 0.46237 0.46628 0.47391 0.48125 0.48572 0.49131 0.49799 0.50601 0.51956 0.53464 0.53696 0.53933 0.54710 0.54932 0.55323 0.56764 0.58510 0.59265 0.60267 0.61044 0.61251 0.61671 0.61954 0.62333 0.64393 0.65378 0.66152 0.69167 0.70582 0.71005 0.72280 0.72941 0.73308 0.75088 0.76416 0.76816 0.79552 0.80239 0.81984 0.82961 0.84926 0.86655 0.87968 0.88133 0.89412 0.90448 0.91848 0.94078 0.94954 0.95849 0.96555 0.96934 0.97450 0.99093 1.00463 1.01530 1.02734 1.02797 1.04606 1.05755 1.05960 1.06842 1.07550 1.09019 1.09980 1.10955 1.11592 1.12452 1.13609 1.13786 1.14531 1.15613 1.17616 1.18983 1.19360 1.19762 1.21591 1.25014 1.27522 1.28164 1.28861 1.31835 1.33469 1.34811 1.36663 1.39614 1.40526 1.43028 1.49924 1.51436 1.63516 1.76714 1.83199 22.27736 22.31974 22.47438 22.50196 22.54534 22.55307 22.56326 22.56847 22.58771 22.61200 22.63957 22.64235 22.65500 22.66224 22.67849 22.69214 22.70597 22.72034 22.78742 22.79489 31.26894 31.39121 31.44775 31.48345 41.51914 41.54997 41.57228 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 N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.269156 -0.401794 -0.319583 -0.045339 -0.120495 -0.359016 -0.004444 0.201392 -0.536494 0.433862 -0.375730 0.000943 -0.538974 0.148784 -0.470573 -0.367059 -0.694681 0.368996 0.201449 0.491178 -0.489290 -0.603071 -0.391133 -0.462426 -0.191695 -0.785264 0.113187 0.238118 0.240097 0.235833 0.188940 0.224301 0.225547 0.240469 0.243059 0.212572 0.220357 0.217870 0.277838 0.243389 0.242482 0.381868 0.256475 0.236532 0.229414 0.242857 0.244529 0.264805 0.359072 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 O O O N N N N C C C C C C C C C C C C C C C C C C C C -0.269156 -0.019926 -0.319583 -0.045339 -0.120495 0.000056 -0.004444 0.201392 -0.058280 0.433862 0.049044 0.000943 -0.089127 0.148784 -0.230104 -0.123999 -0.043883 0.368996 0.201449 0.491178 -0.211451 -0.117199 -0.134658 -0.225894 0.037720 -0.033073 0.113187 0.00000 3.80761474e-01 -5.15141619e-01 -1.83883201e+00 3.55968974e+02 2.70750043e+00 2.27210228e+02 -2.05067434e+01 5.20531960e+00 2.03784242e+02 -5.7057 -3.0121 0.0003 0.0006 0.0008 5.6284 9.9061 13.9308 23.9462 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.6461 13.8526 23.9235 27.3726 35.5353 46.3702 56.9319 57.8611 97.3092 100.6728 108.7698 116.1410 136.7663 151.9242 185.8274 193.0060 215.2016 234.4225 238.8500 259.2185 276.5940 277.3463 307.2218 321.1092 331.0059 343.9970 377.3666 382.1400 431.5049 439.4911 447.2976 506.6957 528.4822 532.9072 546.9234 556.9794 587.5110 592.2962 613.8132 633.3518 646.0782 671.1464 681.4215 698.1481 721.1097 729.8082 743.5587 755.5936 776.0890 793.5494 806.4905 821.0121 853.7000 866.4000 873.5708 889.9581 905.2090 913.7265 916.6203 924.8682 944.2851 952.4348 957.2601 969.0511 969.9799 975.6373 986.2547 988.2389 1006.6370 1023.8727 1029.0000 1049.4535 1079.3368 1091.4503 1091.7209 1118.3574 1121.9549 1134.4039 1154.6865 1158.9302 1173.1283 1188.3442 1194.8302 1228.1224 1237.7967 1240.0767 1267.1211 1274.9294 1285.2465 1290.4904 1296.2949 1318.0682 1324.3472 1337.6861 1359.3677 1366.9042 1383.1920 1388.3854 1389.7185 1392.4397 1404.9442 1418.3390 1435.1654 1446.1387 1452.0653 1455.2383 1461.3234 1467.5246 1475.0385 1478.0192 1480.2082 1486.0788 1488.4048 1495.6770 1564.1392 1578.9211 1602.1885 1606.5995 1629.9462 2710.2938 2966.9651 2971.5056 2974.2586 2992.2288 3004.6928 3009.7048 3023.7673 3031.6273 3065.3051 3072.8922 3076.1569 3078.5161 3084.6448 3129.3530 3131.8583 3134.4933 3150.2827 3154.4071 3160.6541 3171.6681 3604.1555 5.0625 6.8601 6.5023 6.1299 5.6875 3.6933 5.7803 3.9151 1.8693 4.1692 4.3409 4.3511 4.5653 1.1508 4.9001 5.1891 3.2612 3.7737 1.2092 6.0101 3.2156 4.8970 4.9433 3.1325 2.3489 2.9746 3.3250 4.6114 6.4776 4.2586 3.4232 4.6133 3.8051 4.2496 4.6934 5.2365 4.6991 5.7588 4.1586 6.8316 4.5195 4.2982 4.5878 2.3825 1.2447 3.8384 1.3112 3.1871 2.3548 3.6946 2.1054 1.9455 1.7329 1.5342 1.9022 1.5184 2.7557 2.9142 4.1067 3.4789 1.9265 1.4708 9.8375 3.6229 1.0992 1.3364 4.9574 1.7975 9.9088 1.7979 1.7447 2.9837 1.7685 3.9540 2.5178 1.9279 1.7548 2.8806 5.1467 1.9012 1.1197 1.4058 1.3184 1.5478 1.9266 3.1119 1.5797 2.2444 1.3068 1.2785 1.4450 2.4832 1.3908 1.4738 1.9666 1.5264 1.4984 1.2131 4.6588 3.9790 1.7465 4.5377 2.3604 1.2665 5.5189 1.2636 1.0482 1.1314 1.0854 1.0931 1.7810 1.4895 1.6310 1.1117 3.7059 4.6639 6.5912 6.0806 4.4239 1.0727 1.0559 1.0533 1.0456 1.0377 1.0641 1.0601 1.1067 1.0964 1.1015 1.0993 1.0968 1.1023 1.0969 1.0991 1.0869 1.0878 1.0929 1.0912 1.0963 1.0979 1.0846 0.0003 0.0008 0.0022 0.0027 0.0042 0.0047 0.0110 0.0077 0.0104 0.0249 0.0303 0.0346 0.0503 0.0156 0.0997 0.1139 0.0890 0.1222 0.0406 0.2379 0.1449 0.2219 0.2749 0.1903 0.1516 0.2074 0.2790 0.3968 0.7106 0.4846 0.4035 0.6978 0.6262 0.7111 0.8272 0.9571 0.9556 1.1903 0.9231 1.6146 1.1115 1.1407 1.2551 0.6842 0.3814 1.2045 0.4271 1.0721 0.8357 1.3708 0.8068 0.7726 0.7441 0.6785 0.8553 0.7086 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