Gaussian 09 GINC-KIMIK2028 CBGUSER 000198990 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 304.2181999999998 0 1 AuxInfo=1/0/N:24,23,15,18,7,8,9,10,14,21,11,22,20,19,12,17,16,13,6,5,3,4,2,1/E:(5,6)(7,8)/CRV:3.3,4.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:46OONNN2N2CCCCCC3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s4s7;s4s8;s3;s11;s4s5s6;s12;s12;s1s14;s2s16;s15s17;s5;s19;s6s20;s1s2;s19;s20;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s18;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25169.inp" -scrdir="/scratch/" chk=000198990.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 000198990 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 16 16 14 14 14 14 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 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 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 2 2 2 2 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 (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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 14 14 15 15 16 17 18 19 19 20 20 21 22 22 23 23 23 24 24 24 16 22 17 22 7 8 11 9 10 13 13 19 13 21 9 25 26 10 27 28 29 30 31 32 12 33 34 14 15 16 35 18 36 17 18 37 20 23 21 24 38 39 40 41 42 43 44 45 46 1.3897 1.4653 1.3908 1.465 1.501 1.5018 1.5016 1.4927 1.4922 1.4082 1.3878 1.3579 1.3872 1.3546 1.5415 1.113 1.1111 1.5424 1.1115 1.1113 1.1137 1.1145 1.1146 1.1139 1.511 1.1171 1.1129 1.4208 1.3958 1.3744 1.0894 1.4149 1.0892 1.4273 1.3756 1.0855 1.4191 1.4926 1.405 1.4885 1.0978 1.0977 1.0977 1.0998 1.0991 1.1029 1.0982 1.0997 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A87 A88 16 17 7 7 8 9 9 10 13 13 3 3 3 9 9 25 3 3 3 10 10 27 4 4 4 7 7 29 4 4 4 8 8 31 3 3 3 12 12 33 11 11 14 4 4 5 12 12 16 12 12 18 1 1 14 2 2 16 15 15 17 5 5 20 19 19 21 6 6 20 1 1 1 2 2 39 19 19 19 41 41 42 20 20 20 44 44 45 1 2 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 22 22 8 11 11 10 13 13 19 21 9 25 26 25 26 26 10 27 28 27 28 28 7 29 30 29 30 30 8 31 32 31 32 32 12 33 34 33 34 34 14 15 15 5 6 6 16 35 35 18 36 36 14 17 17 16 18 18 17 37 37 20 23 23 21 24 24 20 38 38 2 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 106.063 105.9556 110.612 110.8795 110.0239 110.9132 118.0212 117.8843 118.0171 116.9452 109.4767 107.9128 113.2257 109.2416 109.9318 106.943 109.2761 113.3329 108.1587 109.7416 109.1047 107.1249 111.6948 110.4454 106.786 110.2992 110.3565 107.1005 111.7075 106.7689 110.4765 110.3173 110.276 107.1373 110.6219 107.8153 112.8936 108.1186 110.859 106.2808 118.7841 119.7593 121.4369 118.0752 118.3151 123.3456 116.1464 120.8619 122.9845 122.0963 120.0373 117.8664 127.9248 109.8376 122.2376 109.9522 128.0851 121.9626 116.1196 121.5476 122.3328 121.6426 116.2887 122.0675 116.7236 122.002 121.2737 123.2535 115.491 121.2544 108.1915 107.8592 107.8611 107.89 107.8929 116.8752 111.0207 111.298 111.985 107.7428 107.1794 107.394 112.4146 111.3871 111.2627 107.0533 106.9685 107.4778 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D117 D118 D119 D120 22 22 16 16 16 22 22 17 17 17 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 19 19 13 13 21 21 13 13 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 3 3 33 33 34 34 11 11 15 15 11 11 14 14 12 12 35 35 12 12 36 36 1 1 14 14 2 2 16 16 5 5 23 23 5 5 5 20 20 20 19 19 24 24 19 19 19 21 21 21 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 16 16 22 22 22 17 17 22 22 22 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 19 19 13 13 21 21 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 18 18 18 18 20 20 20 20 23 23 23 23 23 23 21 21 21 21 24 24 24 24 24 24 14 17 2 39 40 16 18 1 39 40 9 25 26 9 25 26 10 27 28 10 27 28 12 33 34 12 33 34 7 29 30 7 29 30 8 31 32 8 31 32 5 6 5 6 4 6 20 23 4 5 20 38 4 29 30 4 29 30 4 29 30 4 31 32 4 31 32 4 31 32 14 15 14 15 14 15 16 35 16 35 18 36 18 36 1 17 1 17 17 37 17 37 2 18 2 18 15 37 15 37 21 24 21 24 41 42 43 41 42 43 6 38 6 38 44 45 46 44 45 46 -179.8841 0.0695 -0.072 -116.534 116.3945 -0.0048 -179.8952 0.0471 116.4892 -116.3987 -59.0226 -177.8177 64.019 178.6327 59.8376 -58.3257 59.0897 -63.6324 177.7498 -178.0665 59.2114 -59.4064 -66.8187 175.1508 58.0634 170.495 52.4644 -64.623 -55.0252 -178.1721 65.7087 85.3753 -37.7715 -153.8908 55.2193 -65.463 178.3677 -85.2412 154.0765 37.9072 24.5255 -161.1781 162.177 -23.5266 170.8978 -3.0904 1.1372 -179.2493 -170.9364 3.0382 -1.0702 179.3037 56.8036 -179.9665 -61.8251 174.7721 -61.998 56.1433 -68.1692 55.0607 173.202 -57.0825 61.5072 179.6554 67.7588 -173.6515 -55.5034 -175.1518 -56.5621 61.5861 -47.9631 133.6253 69.882 -108.5297 -173.9923 7.596 -178.2484 2.7028 0.1356 -178.9132 178.0771 -1.8806 -0.2913 179.7509 -179.9558 0.0958 -0.9292 179.1224 0.1961 -179.8552 -179.8453 0.1034 -0.0421 179.8563 179.9147 -0.1869 179.9151 -0.0332 0.0364 -179.9118 0.6497 -179.6524 -178.9414 0.7565 119.0441 -120.942 -0.7165 -61.3442 58.6698 178.8952 -0.6844 178.9209 179.6153 -0.7794 179.8229 -60.0296 59.8716 -0.4928 119.6547 -120.444 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 267 276 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 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= 17766 NPrTT= 90670 LenC2= 14245 LenP2D= 44241. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 4.99D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 267 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00186 0.00476 0.00479 0.00688 0.00720 0.00903 0.00909 0.00987 0.01015 0.01472 0.01495 0.01569 0.01622 0.01770 0.01807 0.01955 0.01960 0.02008 0.02023 0.02032 0.02045 0.02134 0.02169 0.02209 0.02244 0.02516 0.02618 0.03832 0.04458 0.04619 0.04802 0.04920 0.05329 0.05417 0.06033 0.06078 0.06375 0.07178 0.07232 0.07288 0.07319 0.07402 0.07774 0.08599 0.08737 0.08894 0.08945 0.08973 0.09865 0.09939 0.10032 0.11584 0.11842 0.12599 0.13460 0.15047 0.15707 0.15869 0.15996 0.16000 0.16000 0.16005 0.16007 0.16092 0.16152 0.16165 0.16424 0.18187 0.21845 0.22217 0.22451 0.23316 0.23452 0.24345 0.24536 0.24813 0.24984 0.24999 0.25004 0.25030 0.25273 0.25959 0.26385 0.27136 0.27319 0.29147 0.31059 0.31297 0.31459 0.31926 0.32060 0.32131 0.32228 0.32280 0.32362 0.32410 0.32461 0.32474 0.32594 0.32968 0.33055 0.33326 0.33498 0.33699 0.33702 0.33765 0.33793 0.33896 0.33927 0.33931 0.33947 0.34033 0.34549 0.34925 0.35017 0.35361 0.35676 0.38225 0.40505 0.41181 0.41480 0.43301 0.44682 0.44766 0.45596 0.45741 0.46763 0.47973 0.48578 0.50412 0.51423 0.54208 RFO step: Lambda=-9.80824192D-08. 1 2 0.00130096 0.00000077 0.00000191 0.00000188 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 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 A87 A88 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 D117 D118 D119 D120 2.68277 2.80955 2.68128 2.81203 2.80837 2.80588 2.80044 2.78463 2.78389 2.61149 2.60897 2.57479 2.60798 2.56816 2.91113 2.08710 2.11628 2.91279 2.11643 2.09058 2.07924 2.09652 2.09661 2.07947 2.88430 2.09615 2.11671 2.69630 2.67506 2.63367 2.06545 2.69079 2.07126 2.66784 2.63716 2.06522 2.70274 2.85860 2.67497 2.85892 2.07467 2.08614 2.08639 2.09160 2.09147 2.07963 2.08731 2.09230 2.09231 1.84421 1.84102 1.93603 1.96904 1.96459 2.00178 2.14349 2.13783 2.05473 2.02089 1.92830 1.89658 1.93991 1.90934 1.90495 1.88404 1.92807 1.94857 1.89756 1.89908 1.90518 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-0.00010 -0.00017 0.00008 0.00001 0.00002 0.00001 0.00002 0.00002 0.00002 0.00009 0.00002 0.00009 0.00069 0.00048 -0.00022 -0.00043 0.00041 0.00039 0.00031 0.00127 0.00126 0.00118 -0.00065 -0.00003 -0.00044 0.00018 -0.00035 -0.00041 -0.00038 -0.00057 -0.00064 -0.00061 2.68294 2.80958 2.68142 2.81202 2.80822 2.80569 2.80045 2.78460 2.78389 2.61134 2.60900 2.57470 2.60802 2.56811 2.91128 2.08711 2.11625 2.91294 2.11638 2.09059 2.07923 2.09650 2.09655 2.07948 2.88429 2.09619 2.11668 2.69625 2.67513 2.63371 2.06544 2.69073 2.07125 2.66776 2.63722 2.06520 2.70272 2.85864 2.67496 2.85892 2.07468 2.08611 2.08637 2.09160 2.09145 2.07961 2.08730 2.09229 2.09229 1.84413 1.84096 1.93618 1.96914 1.96471 2.00190 2.14343 2.13776 2.05476 2.02089 1.92817 1.89663 1.94007 1.90925 1.90497 1.88402 1.92795 1.94870 1.89752 1.89910 1.90520 1.88449 1.92109 1.88964 1.90576 1.94190 1.90067 1.90444 1.92036 1.90541 1.88930 1.90035 1.94220 1.90590 1.97300 1.86383 1.95763 1.90598 1.90164 1.85733 2.08368 2.10116 2.09766 2.05128 2.05436 2.17754 2.04662 2.09437 2.14205 2.12845 2.08126 2.07347 2.22403 1.92559 2.13356 1.93098 2.22974 2.12243 2.03761 2.12593 2.11962 2.12749 2.03547 2.12022 2.01413 2.14256 2.12650 2.17156 2.01548 2.09614 1.88308 1.90296 1.90265 1.90154 1.90222 1.96951 1.94050 1.94128 1.91331 1.86369 1.90118 1.90269 1.93398 1.95265 1.95311 1.87778 1.87751 1.86483 -3.14024 0.00409 -0.00750 -2.07024 2.05588 -0.00570 -3.13776 0.00809 2.07174 -2.05558 -1.02136 -3.11607 1.09621 3.03895 0.94424 -1.12666 1.02223 -1.09357 3.11238 -3.03566 1.13173 -0.94551 -1.19668 2.99011 0.96184 2.87878 0.78238 -1.24588 -0.93799 -3.06408 1.14758 2.18958 0.06349 -2.00804 0.93856 -1.14594 3.06436 -2.18906 2.00962 -0.06326 0.00993 -3.13379 3.13642 -0.00730 3.13584 -0.00346 -0.00033 3.14127 -3.13518 0.00412 -0.00108 3.14120 0.95391 3.04864 -1.13475 3.04102 -1.14744 0.95236 -1.18435 0.91038 3.01018 -0.95604 1.13155 -3.05005 1.18894 -3.00665 -0.90507 -3.04156 -0.95397 1.14762 -0.70123 2.48007 1.37088 -1.73100 -2.89026 0.29104 -3.09815 0.06125 0.00381 -3.11998 3.09243 -0.05080 -0.00913 3.13082 -3.13538 0.00318 -0.01211 3.12644 0.00703 3.14014 -3.13293 0.00019 0.00105 3.13379 -3.13797 -0.00523 3.13117 -0.00199 0.00005 -3.13310 0.00294 -3.14006 -3.13865 0.00153 2.09583 -2.11282 -0.00731 -1.04576 1.02877 3.13429 -0.00223 3.13865 3.14076 -0.00155 -3.14100 -1.04549 1.04670 -0.00091 2.09461 -2.09639 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000012 0.005309 0.001301 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.060320e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 14 14 15 15 16 17 18 19 19 20 20 21 22 22 23 23 23 24 24 24 16 22 17 22 7 8 11 9 10 13 13 19 13 21 9 25 26 10 27 28 29 30 31 32 12 33 34 14 15 16 35 18 36 17 18 37 20 23 21 24 38 39 40 41 42 43 44 45 46 1.4197 1.4867 1.4189 1.4881 1.4861 1.4848 1.4819 1.4736 1.4732 1.3819 1.3806 1.3625 1.3801 1.359 1.5405 1.1044 1.1199 1.5414 1.12 1.1063 1.1003 1.1094 1.1095 1.1004 1.5263 1.1092 1.1201 1.4268 1.4156 1.3937 1.093 1.4239 1.0961 1.4118 1.3955 1.0929 1.4302 1.5127 1.4155 1.5129 1.0979 1.1039 1.1041 1.1068 1.1068 1.1005 1.1046 1.1072 1.1072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A87 A88 16 17 7 7 8 9 9 10 13 13 3 3 3 9 9 25 3 3 3 10 10 27 4 4 4 7 7 29 4 4 4 8 8 31 3 3 3 12 12 33 11 11 14 4 4 5 12 12 16 12 12 18 1 1 14 2 2 16 15 15 17 5 5 20 19 19 21 6 6 20 1 1 1 2 2 39 19 19 19 41 41 42 20 20 20 44 44 45 1 2 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 22 22 8 11 11 10 13 13 19 21 9 25 26 25 26 26 10 27 28 27 28 28 7 29 30 29 30 30 8 31 32 31 32 32 12 33 34 33 34 34 14 15 15 5 6 6 16 35 35 18 36 36 14 17 17 16 18 18 17 37 37 20 23 23 21 24 24 20 38 38 2 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 105.6653 105.4828 110.9265 112.8175 112.5625 114.6937 122.8131 122.4888 117.7275 115.7886 110.4835 108.666 111.1484 109.3972 109.1456 107.9474 110.4703 111.6448 108.7224 108.8095 109.1587 107.9727 110.0752 108.2692 109.1912 111.2598 108.9053 109.1093 110.0325 109.1752 108.2506 108.8876 111.2758 109.189 113.0452 106.7919 112.1551 109.2125 108.9504 106.4222 119.3871 120.3884 120.1851 117.5283 117.7051 124.7666 117.2665 119.9935 122.7319 121.9504 119.2539 118.7956 127.4304 110.3272 122.2422 110.6351 127.759 121.6036 116.75 121.8009 121.4474 121.8954 116.6252 121.4793 115.4018 122.7579 121.8403 124.4196 115.4822 120.0981 107.8876 109.0331 109.0175 108.9536 108.9927 112.8372 111.1825 111.2318 109.6242 106.7796 108.9257 109.0173 110.808 111.8829 111.9031 107.5899 107.5734 106.8443 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D116 D117 D118 D119 22 22 16 16 16 22 22 17 17 17 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 19 19 13 13 21 21 13 13 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 3 3 33 33 34 34 11 11 15 15 11 11 14 14 12 12 35 35 12 12 36 36 1 1 14 14 2 2 16 16 5 5 23 23 5 5 5 20 20 20 19 19 24 24 19 19 19 21 21 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 16 16 22 22 22 17 17 22 22 22 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 19 19 13 13 21 21 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 18 18 18 18 20 20 20 20 23 23 23 23 23 23 21 21 21 21 24 24 24 24 24 14 17 2 39 40 16 18 1 39 40 9 25 26 9 25 26 10 27 28 10 27 28 12 33 34 12 33 34 7 29 30 7 29 30 8 31 32 8 31 32 5 6 5 6 4 6 20 23 4 5 20 38 4 29 30 4 29 30 4 29 30 4 31 32 4 31 32 4 31 32 14 15 14 15 14 15 16 35 16 35 18 36 18 36 1 17 1 17 17 37 17 37 2 18 2 18 15 37 15 37 21 24 21 24 41 42 43 41 42 43 6 38 6 38 44 45 46 44 45 -179.9328 0.224 -0.412 -118.6009 117.8149 -0.3145 -179.7684 0.4449 118.6848 -117.7979 -58.5065 -178.5336 62.8187 174.1536 54.1265 -64.5212 58.5575 -62.6674 178.3192 -173.9632 64.8119 -54.2014 -68.5136 171.3599 55.1464 165.0154 44.8889 -71.3246 -53.7425 -175.5584 65.7603 125.5003 3.6845 -114.9969 53.7762 -65.6691 175.5736 -125.4693 115.0854 -3.672 0.5362 -179.5719 179.7206 -0.3875 179.6838 -0.1997 0.0046 179.9549 -179.6489 0.2344 -0.0797 179.9939 54.6556 174.6769 -65.021 174.2424 -65.7362 54.5658 -67.8495 52.1719 172.4739 -54.7798 64.8406 -174.76 68.1134 -172.2662 -51.8668 -174.2783 -54.6578 65.7416 -40.1288 142.1518 78.6032 -99.1162 -165.5352 16.7453 -177.5003 3.5063 0.2238 -178.7696 177.1704 -2.9135 -0.5308 179.3854 -179.6451 0.1811 -0.6815 179.1447 0.408 179.9267 -179.5085 0.0102 0.0592 179.5522 -179.7937 -0.3007 179.4016 -0.1189 0.0018 -179.5188 0.1289 -179.9396 -179.819 0.1125 120.0588 -121.0783 -0.4366 -59.9906 58.8722 179.5139 -0.0902 179.8329 179.9776 -0.0992 -179.9463 -59.8783 59.993 -0.0192 120.0488 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 304.2181999999998 AuxInfo=1/0/N:24,23,15,18,7,8,9,10,14,21,11,22,20,19,12,17,16,13,6,5,3,4,2,1/E:(5,6)(7,8)/CRV:3.3,4.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:46OONNN2N2CCCCCC3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s4s7;s4s8;s3;s11;s4s5s6;s12;s12;s1s14;s2s16;s15s17;s5;s19;s6s20;s1s2;s19;s20;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s18;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.373522 0.000000 5.279152 6.325308 0.000000 7.487280 8.687446 2.916218 0.000000 8.989062 9.739608 4.606810 2.397627 0.000000 9.672400 10.687901 4.596813 2.400138 2.442721 0.000000 5.578665 6.375302 1.500960 2.511060 3.591971 4.342668 0.000000 6.646263 7.775407 1.501780 2.511644 4.348652 3.578573 2.468864 0.000000 6.322281 7.417172 2.484325 1.492699 2.816375 3.732712 1.541467 2.907732 0.000000 7.275011 8.643597 2.482716 1.492187 3.731950 2.813808 2.905244 1.542446 2.458642 0.000000 5.000282 5.646479 1.501560 4.320887 5.699968 5.681255 2.472666 2.460551 3.828803 3.819982 0.000000 3.711297 4.136827 2.477128 5.252209 6.530180 6.915681 3.000587 3.797271 4.375004 4.951736 1.511045 0.000000 8.663656 9.639658 3.873689 1.408222 1.387802 1.387222 3.275735 3.272994 2.487231 2.485005 5.075217 6.109545 0.000000 2.483552 3.611547 2.932982 5.520786 7.074494 7.488816 3.499432 4.301069 4.538710 5.176983 2.523794 1.420824 6.606684 0.000000 4.127839 3.708488 3.641520 6.242811 7.132464 7.744387 3.817576 4.898304 5.286419 6.108850 2.514999 1.395790 6.914247 2.456757 0.000000 1.389724 2.307878 4.243648 6.687506 8.083854 8.732026 4.559962 5.655637 5.549582 6.474032 3.758575 2.372465 7.761275 1.374356 2.754778 0.000000 2.305404 1.390777 5.030250 7.509208 8.590194 9.416648 5.149049 6.463228 6.311557 7.416709 4.273136 2.762688 8.424429 2.453353 2.368164 1.427329 0.000000 3.608924 2.487354 4.829194 7.349561 8.187736 9.007405 4.875033 6.184842 6.231235 7.296599 3.833616 2.459460 8.079811 2.888680 1.414917 2.451221 1.375646 0.000000 10.287337 10.914522 5.819060 3.626270 1.357895 2.789202 4.838397 5.419674 4.172856 4.834550 6.800912 7.688190 2.353783 8.337738 8.178802 9.340096 9.758211 9.250224 0.000000 11.219100 11.918599 6.387569 4.154624 2.424778 2.428209 5.672516 5.670089 5.061883 5.061901 7.332373 8.412059 2.754434 9.122254 8.958795 10.230466 10.695065 10.137597 1.419090 0.000000 10.874085 11.749838 5.802495 3.616023 2.765057 1.354649 5.401575 4.823722 4.819512 4.167195 6.777649 8.006032 2.337207 8.679637 8.702860 9.891316 10.475843 9.965896 2.404337 1.404952 0.000000 1.465304 1.464976 6.470908 8.696194 9.985010 10.855464 6.616980 7.894154 7.440349 8.589017 6.029384 4.593134 9.794835 3.630440 4.587081 2.281525 2.280478 3.631378 11.238830 12.242885 12.001114 0.000000 10.837228 11.255203 6.814920 4.813896 2.422168 4.280726 5.625077 6.647513 5.016455 6.139048 7.707434 8.403728 3.701880 9.059364 8.718012 9.914838 10.190404 9.652165 1.492566 2.547672 3.799058 11.650268 0.000000 12.642763 13.238088 7.819046 5.641190 3.791620 3.783313 7.084942 7.076192 6.518661 6.512167 8.680666 9.764220 4.242771 10.539245 10.216784 11.627473 12.018807 11.387081 2.543288 1.488505 2.522066 13.624575 3.000400 0.000000 4.761832 5.415481 2.125838 3.461558 4.355662 5.406636 1.112971 3.420323 2.178438 3.892615 2.693274 2.606888 4.256738 2.948871 3.266325 3.768356 4.265399 4.090185 5.589117 6.564591 6.421534 5.684141 6.161911 7.941049 0.000000 6.388280 6.865191 2.191536 2.836950 3.218384 4.100723 1.111119 2.801973 2.185970 3.372106 2.761994 3.426650 3.111060 4.249808 3.928647 5.254341 5.603709 5.066891 4.287634 5.104638 4.964908 7.303612 5.009988 6.431736 1.787192 0.000000 7.417703 8.288343 2.193903 2.831708 4.102227 3.193937 2.800850 1.111547 3.369152 2.184701 2.755138 4.201928 3.101017 4.988363 5.069812 6.308843 6.929575 6.438227 4.979218 5.095174 4.263788 8.574129 6.216696 6.415066 3.814101 2.678506 0.000000 6.717352 7.961763 2.128542 3.459526 5.408574 4.336904 3.420736 1.111337 3.894741 2.176303 2.677569 4.014931 4.249769 4.411424 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0.86902 0.96982 0.67471 0.10074 0.17599 0.05389 1.17416 0.81427 0.72637 0.70939 0.94463 0.89176 0.91443 0.23694 0.17682 0.19229 1.17415 0.81431 0.72297 0.72797 0.89146 0.93793 0.92089 0.16639 0.23465 0.21216 0.51036 0.25855 0.51272 0.27169 0.51267 0.27781 0.51288 0.27647 0.50349 0.24760 0.50985 0.26682 0.50994 0.27074 0.50329 0.24592 0.51001 0.27376 0.51434 0.28088 0.50884 0.20104 0.51914 0.23949 0.51469 0.23215 0.51741 0.23770 0.51740 0.24559 0.51734 0.24542 0.50907 0.26259 0.50969 0.26425 0.50650 0.23764 0.51251 0.25947 0.51096 0.26207 0.51065 0.26100 0.7675 0.2658 -1.7388 1.9192 -121.7359 -136.9940 -141.0740 -0.8076 -11.7852 0.5648 11.5320 -3.7260 -7.8060 -0.8076 -11.7852 0.5648 28.7404 4.7514 -38.3867 -12.3018 54.7552 -14.0884 -11.1942 -2.7910 1.9022 -18.4973 -12944.3257 -1288.3280 -1134.4017 -116.1693 -627.7186 33.8031 146.2433 10.3790 135.4605 -2555.9539 -2722.9475 -423.5536 123.3404 -75.4048 35.6428 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2181999999998 AuxInfo=1/0/N:24,23,15,18,7,8,9,10,14,21,11,22,20,19,12,17,16,13,6,5,3,4,2,1/E:(5,6)(7,8)/CRV:3.3,4.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:46OONNN2N2CCCCCC3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s4s7;s4s8;s3;s11;s4s5s6;s12;s12;s1s14;s2s16;s15s17;s5;s19;s6s20;s1s2;s19;s20;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s18;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.404957 0.000000 5.334723 6.442850 0.000000 7.378432 8.769802 2.865416 0.000000 9.026512 10.251011 4.943132 2.362087 0.000000 9.700623 11.111872 4.941178 2.363848 2.446158 0.000000 5.623507 6.578461 1.486125 2.470413 3.992557 4.681696 0.000000 6.655598 7.857005 1.484807 2.470175 4.679888 3.988228 2.447343 0.000000 6.268817 7.564702 2.486766 1.473564 2.818620 3.743959 1.540505 2.906137 0.000000 7.220622 8.713869 2.486220 1.473171 3.740212 2.814949 2.906395 1.541381 2.481009 0.000000 5.067860 5.729993 1.481928 4.284982 6.238203 6.234123 2.472407 2.467649 3.824889 3.822225 0.000000 3.769388 4.205775 2.509300 5.249748 7.066820 7.416257 3.080999 3.819840 4.417910 4.968749 1.526308 0.000000 8.679550 10.027450 4.169511 1.381941 1.380605 1.380083 3.600482 3.597421 2.507624 2.503403 5.521105 6.532889 0.000000 2.522478 3.651548 2.947798 5.412109 7.276541 7.688875 3.495125 4.292327 4.471195 5.126652 2.550042 1.426818 6.757541 0.000000 4.182865 3.764048 3.734564 6.382830 7.985451 8.501314 4.036866 4.984863 5.477165 6.218849 2.553314 1.415580 7.581418 2.463888 0.000000 1.419663 2.327682 4.303272 6.641270 8.346059 8.964041 4.638556 5.679859 5.556995 6.462863 3.809905 2.408351 7.957555 1.393678 2.777097 0.000000 2.323997 1.418871 5.117732 7.570607 9.139917 9.880393 5.326379 6.520093 6.435694 7.466776 4.326988 2.801504 8.840121 2.456574 2.400782 1.411758 0.000000 3.646788 2.526982 4.927866 7.494060 9.008593 9.708238 5.110622 6.266679 6.435784 7.399737 3.875738 2.482875 8.707086 2.886617 1.423903 2.450594 1.395523 0.000000 10.369753 11.569739 6.243775 3.598905 1.362519 2.802448 5.310231 5.844827 4.181106 4.850771 7.508993 8.387581 2.347969 8.635781 9.261887 9.699332 10.467137 10.297204 0.000000 11.331117 12.613687 6.868562 4.142483 2.441577 2.454676 6.171929 6.173659 5.089638 5.092105 8.135732 9.183146 2.760571 9.475154 10.117663 10.633843 11.451614 11.246674 1.430229 0.000000 10.942905 12.318247 6.229429 3.580589 2.760050 1.359014 5.824432 5.302226 4.827716 4.173649 7.494509 8.668993 2.320232 8.970064 9.693603 10.217863 11.100263 10.895893 2.405452 1.415535 0.000000 1.486748 1.488063 6.569783 8.683802 10.206591 11.032022 6.750310 7.947238 7.491621 8.599440 6.118363 4.670547 9.958006 3.682638 4.656543 2.316398 2.314041 3.683814 11.534455 12.566217 12.250558 0.000000 10.954112 12.019511 7.260981 4.808804 2.447878 4.314155 6.122433 7.075874 5.037273 6.175308 8.460476 9.174950 3.718163 9.402295 9.924436 10.333713 11.008376 10.845575 1.512707 2.567758 3.820015 12.007686 0.000000 12.809043 14.066382 8.364819 5.655216 3.835862 3.831662 7.641784 7.636076 6.571544 6.565173 9.603502 10.662096 4.273289 10.976639 11.555631 12.121378 12.915200 12.683593 2.583781 1.512875 2.559700 14.027102 3.038808 0.000000 4.846608 5.655125 2.116363 3.419507 4.695153 5.686998 1.104445 3.396496 2.173265 3.896503 2.667283 2.680775 4.514717 2.956943 3.479907 3.876971 4.475044 4.342731 6.008052 7.009513 6.787070 5.860232 6.624483 8.453962 0.000000 6.507750 7.171726 2.159540 2.784980 3.890687 4.628443 1.119886 2.747668 2.181496 3.338641 2.793702 3.574762 3.611283 4.307735 4.252401 5.408418 5.882263 5.418625 5.084740 5.920087 5.646992 7.525611 5.848121 7.324364 1.798945 0.000000 7.467795 8.424492 2.164654 2.782050 4.623753 3.879041 2.753570 1.119965 3.339578 2.177927 2.797776 4.267381 3.603631 5.015204 5.212491 6.374814 7.041556 6.580856 5.664120 5.916425 5.070412 8.674729 6.884502 7.312317 3.759178 2.579004 0.000000 6.732861 7.987798 2.117318 3.419007 5.684508 4.687889 3.398874 1.106288 3.897203 2.172322 2.663470 3.999143 4.510166 4.410489 5.184413 5.792915 6.664544 6.446366 6.809451 7.011669 6.003742 8.041481 8.097194 8.444565 4.217813 3.755404 1.800783 0.000000 6.835761 7.983651 3.446962 2.097270 2.301065 3.942359 2.193853 3.880318 1.100286 3.405234 4.653845 5.128057 2.570980 5.216158 6.018629 6.161405 6.925705 6.893939 3.598088 4.732055 4.783571 7.950764 4.194749 6.133401 2.564692 2.482175 4.116184 4.922558 0.000000 5.643036 7.208851 2.768058 2.115899 3.516716 4.336901 2.170599 3.339816 1.109432 2.785392 4.104532 4.456413 3.188810 4.153425 5.623070 5.147338 6.190190 6.428764 4.841849 5.736050 5.442892 6.931317 5.648096 7.203663 2.461154 3.092409 4.043083 4.141737 1.800197 0.000000 6.740700 8.472056 2.766009 2.115389 4.333395 3.514794 3.338159 2.171170 2.784358 1.109479 4.100417 5.032482 3.185662 4.889301 6.387250 6.166069 7.313963 7.446240 5.464592 5.739148 4.836477 8.180419 6.740584 7.198373 4.139607 4.040730 3.089724 2.459425 3.774570 2.629833 0.000000 8.269932 9.762350 3.446542 2.096782 3.935972 2.293687 3.880969 2.194919 3.405273 1.100408 4.650441 5.918057 2.563892 6.150166 7.131845 7.505732 8.494320 8.368488 4.811337 4.736326 3.598328 9.658811 6.254786 6.121664 4.921998 4.115763 2.476088 2.563245 4.185791 3.775395 1.801225 0.000000 5.399007 6.151580 2.091960 4.786608 6.912367 6.541019 3.396863 2.563474 4.578100 3.990790 1.109237 2.162010 6.024196 2.973866 3.129241 4.216952 4.784875 4.384294 8.154757 8.633983 7.836848 6.480563 9.222133 10.095737 3.704034 3.729969 2.954859 2.275903 5.508700 4.772273 4.174552 4.675255 0.000000 5.911876 6.225410 2.168581 4.590716 6.294861 6.346776 2.735338 2.857668 4.197000 4.279638 1.120116 2.166722 5.662779 3.453666 2.632084 4.569127 4.808854 4.052227 7.482927 8.095783 7.515144 6.818565 8.381271 9.506104 2.982843 2.589010 2.734008 3.178724 4.866056 4.715553 4.792348 4.986320 1.785383 0.000000 2.855138 4.514330 2.653899 4.826140 6.808300 7.066056 3.341299 3.843191 4.008610 4.440683 2.749883 2.188519 6.194476 1.092987 3.452306 2.187293 3.458667 3.979461 8.167020 8.938566 8.368798 4.242225 9.018393 10.447818 3.023500 4.317725 4.741699 3.918978 4.865113 3.515416 4.026897 5.461727 3.037700 3.805313 0.000000 5.277915 4.681987 4.036053 6.593700 8.090609 8.549202 4.285478 5.103323 5.808822 6.444728 2.747631 2.172938 7.694076 3.451920 1.096063 3.873092 3.394960 2.175403 9.299847 10.104109 9.685855 5.692865 9.959268 11.496024 3.886682 4.218882 5.095959 5.326911 6.293928 6.143116 6.780860 7.263888 3.291328 2.368196 4.350504 0.000000 4.498918 2.840844 5.878971 8.408288 9.807309 10.579935 5.978289 7.180321 7.340229 8.361747 4.757109 3.477523 9.570489 3.979459 2.204978 3.446268 2.175592 1.092867 11.058573 12.031381 11.729877 4.228159 11.533520 13.436287 5.199363 6.149720 7.388165 7.370784 7.717188 7.401445 8.471248 9.307051 5.248688 4.744820 5.072290 2.527967 0.000000 11.773233 13.187261 6.954216 4.442562 3.857354 2.082319 6.710112 5.868277 5.783046 4.765741 8.172329 9.428670 3.301947 9.752303 10.472767 11.040371 11.943292 11.718565 3.417606 2.183511 1.097866 13.112463 4.737814 2.784489 7.717117 6.522282 5.596338 6.426386 5.829950 6.362469 5.395762 3.985135 8.397831 8.183451 9.120036 10.431311 12.558165 0.000000 2.121222 2.121352 7.088789 8.950090 10.272896 11.303648 7.066279 8.498938 7.670217 9.023828 6.785899 5.357065 10.158142 4.352401 5.342243 3.049036 3.046759 4.352764 11.563983 12.670895 12.465559 1.103937 11.913502 14.095869 6.104904 7.844101 9.224973 8.700707 8.000932 7.068782 8.596650 10.106546 7.263797 7.458288 4.833914 6.356998 4.820070 13.374676 0.000000 2.121123 2.121951 7.281141 9.477975 11.115558 11.798551 7.619508 8.589185 8.362013 9.265367 6.764346 5.351579 10.785688 4.346292 5.339590 3.043323 3.040849 4.349001 12.455182 13.437601 13.050123 1.104070 12.986739 14.913276 6.794290 8.417935 9.354786 8.558826 8.892997 7.760151 8.779391 10.293415 6.973136 7.505634 4.833719 6.357360 4.819566 13.871451 1.839492 0.000000 11.561966 12.744539 8.074088 5.495450 3.189809 4.840181 6.975117 7.865170 5.758661 6.823033 9.340905 10.025166 4.375020 10.141812 10.831283 11.044982 11.785408 11.713225 2.173323 2.892515 4.201619 12.632891 1.106826 3.011749 7.453369 6.808103 7.758195 8.848873 4.941360 6.220462 7.273260 6.856222 10.076268 9.338713 9.686727 10.927528 12.430754 5.011677 12.486511 13.598118 0.000000 11.707120 12.621781 7.833380 5.504996 3.196308 4.839182 6.681542 7.603038 5.769991 6.829617 8.933975 9.697734 4.379737 10.057981 10.347105 10.999614 11.579697 11.300590 2.173887 2.885929 4.196278 12.717030 1.106756 2.998937 7.198211 6.236831 7.259716 8.631318 4.926413 6.498068 7.509055 6.840504 9.703519 8.722913 9.750340 10.272375 11.920171 5.003194 12.639988 13.715131 1.776868 0.000000 10.225641 11.207428 6.913864 4.715368 2.499535 4.769580 5.647736 6.954866 4.615409 6.164791 8.063212 8.620491 3.878864 8.804581 9.305363 9.637074 10.259298 10.130741 2.148852 3.464584 4.553263 11.206170 1.100494 4.121024 5.990812 5.418203 6.830875 8.017156 3.636080 5.183262 6.676652 6.434213 8.910190 8.002966 8.486788 9.386065 10.791610 5.559021 11.053628 12.212743 1.796186 1.797153 0.000000 13.421765 14.735712 8.802168 6.124074 4.608575 4.016319 8.234864 7.914818 7.203053 6.830026 10.026691 11.179232 4.767854 11.514775 12.113469 12.717265 13.545753 13.297419 3.489165 2.167042 2.657468 14.686653 4.126741 1.104555 9.122393 7.922441 7.565007 8.619821 6.896741 7.821470 7.459228 6.223390 10.415357 9.933182 10.945413 12.029868 14.069550 2.420238 14.813581 15.533775 4.080207 4.066923 5.196411 0.000000 13.217426 14.312882 8.727118 6.161219 4.211232 4.493774 7.908539 8.059173 6.968472 7.141827 9.874542 10.920956 4.803017 11.339875 11.703988 12.460990 13.153754 12.829925 2.923841 2.182498 3.298520 14.373189 3.025769 1.107199 8.682723 7.452557 7.615297 8.918123 6.434723 7.704354 7.871622 6.747606 10.423639 9.660197 10.903448 11.561819 13.513450 3.556572 14.428819 15.296468 3.147766 2.582945 4.088885 1.784683 0.000000 13.100605 14.433719 8.951827 6.158484 4.211554 4.494011 8.167125 8.312688 6.967598 7.140143 10.252693 11.222718 4.802371 11.424661 12.144762 12.512357 13.347049 13.206358 2.924889 2.182753 3.298921 14.311119 3.029023 1.107203 8.905707 7.945431 8.096981 9.133993 6.455369 7.480530 7.652000 6.765750 10.779156 10.227995 10.856307 12.157812 13.977731 3.557825 14.307322 15.203796 2.598845 3.136302 4.095344 1.784498 1.778271 0.000000 0.6539508 0.0772682 0.0744204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 263 266 267 268 269 MxSgAt= 46 MxSgA2= 46. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 17766 NPrTT= 90670 LenC2= 13912 LenP2D= 43182. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 5.33D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 266 267 267 267 267 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1066.77901194316 -1066.85893566131 -0.079923718153 -1067.07832418158 -0.219388520264 -1067.09324894209 -0.014924760515 -1067.12903850269 -0.035789560592 -1067.13071434205 -0.001675839364 -1067.13079117357 -0.000076831517 -1067.13081608102 -0.000024907456 -1067.13081960620 -0.000003525174 -1067.13081321568 0.000006390520 -1067.13081382421 -0.000000608533 -1067.13081373419 0.000000090020 -1067.13081401795 -0.000000283759 -1067.13081404578 -0.000000027836 -1067.13081404683 -0.000000001050 -1067.13081404695 -0.000000000119 -1067.13081404698 -0.000000000023 -1067.13081405 17 1.062441951187e+03 -6.414208058925e+03 2.320769445553e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769123. IVT= 264018 IEndB= 264018 NGot= 939524096 MDV= 120329394 LenX= 120329394 LenY= 120248297 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.01973438e-01 1.04570845e-01 -6.84110262e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 7 7 7 7 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 -0.001804446 0.000784723 0.016742285 -0.011444798 0.007308256 -0.010042591 0.006579440 -0.008567447 -0.014052438 0.001088520 -0.007127472 -0.020784355 -0.010731697 -0.005757804 0.008750479 -0.012751424 0.000236563 0.006714587 -0.008502469 0.001739053 0.009303137 -0.007009535 0.003822268 0.009267050 0.001578707 0.012816334 0.007663885 0.006714347 -0.004424643 0.013218641 -0.000504963 -0.003591294 0.012434954 0.008623216 -0.005947095 0.000933534 0.011178098 0.003398727 0.003877341 0.005567274 -0.004247239 0.002116298 -0.000942053 0.000535449 -0.009222794 -0.002968480 0.002306590 -0.018323478 0.007825700 -0.005254923 0.014613845 0.001419985 -0.001100879 -0.007503440 -0.009363469 -0.003486830 0.003747812 0.002674554 -0.002091169 0.001014986 -0.006514152 -0.001679139 0.002172248 -0.005212077 0.003160362 0.002947796 -0.001272709 0.011006262 -0.004471402 0.009206407 0.001417895 -0.004352870 0.003819834 -0.002755922 0.001305658 0.003048200 -0.003212111 -0.002495978 0.001808583 0.001876011 -0.003650060 0.000532429 0.002589282 -0.000540170 0.001067293 -0.009559269 0.001285614 0.000403902 -0.003033152 -0.005324516 -0.000136291 -0.000744976 -0.006073895 -0.003385795 0.007886956 -0.004600447 0.004580109 0.003500203 0.000564338 0.001660088 0.001799311 -0.002164077 0.001378041 -0.000377777 0.001384708 0.003639339 -0.001962166 -0.002430054 -0.002343813 0.001672341 -0.003995353 0.000417873 0.000747845 -0.000874000 -0.006553245 0.003221529 0.003238577 -0.005885691 0.004286707 0.003281333 0.005167519 0.001454051 0.000078674 0.003381748 -0.000624781 -0.004516155 -0.001156298 -0.003938680 0.002318374 0.000736474 -0.004147729 0.001484700 0.001103897 0.002007526 -0.004984167 0.003281827 0.004058253 -0.000058614 0.020784355 0.006052403 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1067.14280234645 -1067.14285852703 -0.000056180583 -1067.14285802838 0.000000498652 -1067.14285890099 -0.000000872610 -1067.14285894541 -0.000000044424 -1067.14285896455 -0.000000019133 -1067.14285896518 -0.000000000637 -1067.14285896528 -0.000000000093 -1067.14285896531 -0.000000000034 -1067.14285897 9 1.062043852955e+03 -6.348425307950e+03 2.288094493639e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769123. IVT= 264018 IEndB= 264018 NGot= 939524096 MDV= 120329394 LenX= 120329394 LenY= 120248297 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 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 -18.808690 -18.808203 -14.018003 -13.992519 -13.986486 -13.986325 -10.016206 -9.987754 -9.967288 -9.966930 -9.948192 -9.934311 -9.926240 -9.920400 -9.920088 -9.919158 -9.916063 -9.914700 -9.913685 -9.908222 -9.906659 -9.906406 -9.896847 -9.890742 -1.025426 -0.942374 -0.911609 -0.860144 -0.828961 -0.803900 -0.784981 -0.730840 -0.706409 -0.694638 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00:00:13 2017 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 O O N N N N 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 -0.253121 -0.250083 -0.093009 -0.093643 -0.082578 -0.044136 -0.360141 -0.367167 -0.433514 -0.421130 -0.512303 0.522343 0.017703 -0.477808 -0.474365 0.193883 0.152987 -0.333913 0.116195 0.303703 -0.434353 -0.219243 -0.781064 -0.802879 0.231090 0.215586 0.209521 0.210652 0.248917 0.223330 0.219319 0.250792 0.216236 0.204780 0.290121 0.241372 0.253163 0.244897 0.237010 0.237241 0.228342 0.226058 0.255861 0.228025 0.226966 0.228355 0.00000 -13.98632 -10.01621 -9.98775 -9.96729 -9.96693 -9.94819 -9.93431 -9.92624 -9.92040 -9.92009 -9.91916 -9.91606 -9.91470 -9.91369 -9.90822 -9.90666 -9.90641 -9.89685 -9.89074 -1.02543 -0.94237 -0.91161 -0.86014 -0.82896 -0.80390 -0.78498 -0.73084 -0.70641 -0.69464 -0.68564 -0.66615 -0.65688 -0.63228 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2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 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 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 N 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 C 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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13241 0.85926 0.95380 0.90900 1.05941 1.19790 1.14836 0.25737 0.37097 0.38158 1.13241 0.85926 0.95367 0.90885 1.15262 1.20260 1.05058 0.37047 0.37753 0.25848 1.15941 0.83087 0.83065 0.75763 0.93414 0.93048 1.14323 0.11020 0.07475 0.32780 1.15912 0.83117 0.81516 0.69089 0.94948 1.00097 1.14493 0.06873 0.13057 0.33729 1.15969 0.83035 0.88038 0.73713 1.03275 1.00661 0.90738 0.13691 0.16685 0.25672 1.15970 0.83037 0.88254 0.72975 0.93923 1.06701 0.93696 -0.04542 0.26543 0.30711 1.17432 0.81418 0.73150 0.62994 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H H H H H -0.270055 -0.266474 -0.099160 -0.128303 -0.114775 -0.072684 -0.348538 -0.352012 -0.401355 -0.389797 -0.493910 0.507341 0.058473 -0.486068 -0.458068 0.204456 0.157079 -0.326410 0.115565 0.293099 -0.421748 -0.202320 -0.769216 -0.793585 0.229479 0.196352 0.187855 0.210144 0.261647 0.216097 0.212242 0.263357 0.220441 0.197254 0.288572 0.237113 0.248703 0.240302 0.235159 0.235280 0.226068 0.224877 0.251164 0.223874 0.225867 0.226618 0.00000 3.29458032e-01 1.03946470e-01 -3.86245586e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8374 0.2642 -0.9817 1.3171 -123.0727 -135.5508 -140.5228 1.1851 -6.6053 2.2619 9.9761 -2.5020 -7.4740 1.1851 -6.6053 2.2619 100.9868 7.7758 -31.7601 -18.6604 72.6448 13.8590 -23.6455 -5.4546 0.8072 -26.9013 -14807.8051 -1475.2202 -847.0049 -202.1453 -522.0734 -112.7811 40.9900 33.2184 46.0755 -2821.8245 -2808.7299 -396.6667 130.7295 -59.2834 4.3991 0 -1067.142859 5.27E-9 2.845E-5 7.4169676,-1.8601957,-5.5567719,0.8811127,-4.9108467,1.681652 C01 [X(C18H22N4O2)] 0.329458 0.1039465 -0.3862456 @ -0.000012379 0.000033327 0.000050146 -0.000038791 0.000037846 0.000008554 0.000093597 0.000010301 0.000002324 0.000016167 0.000013528 -0.000009926 0.000058020 0.000030180 -0.000006000 0.000057621 -0.000002793 0.000011226 -0.000041132 -0.000097112 -0.000029285 -0.000085254 0.000021773 -0.000070117 0.000049234 0.000027047 0.000020503 0.000046126 0.000006404 0.000040540 0.000024722 0.000039145 -0.000047043 -0.000014121 0.000007852 0.000045909 -0.000098174 -0.000016323 0.000021699 0.000032651 -0.000045046 0.000009894 -0.000034586 0.000009954 -0.000022114 -0.000003682 -0.000017286 -0.000054089 0.000039108 -0.000013139 0.000030015 0.000012277 -0.000028122 -0.000044482 -0.000041585 -0.000063919 -0.000061729 0.000002955 0.000040765 0.000043887 -0.000025831 -0.000011001 -0.000046553 -0.000021317 0.000010703 0.000002901 0.000008188 0.000020129 0.000031853 -0.000007600 0.000013510 0.000018744 0.000009829 0.000014704 -0.000001565 -0.000006682 0.000021455 0.000015582 -0.000006652 0.000003656 0.000023112 -0.000002490 -0.000003798 0.000000980 0.000002333 0.000000707 0.000007172 -0.000009568 -0.000001584 -0.000001996 -0.000008419 -0.000003509 -0.000017659 0.000006753 0.000006594 -0.000001736 -0.000008096 -0.000018179 0.000008840 -0.000013540 -0.000013604 0.000012362 -0.000006705 0.000005854 -0.000000432 0.000014110 -0.000002254 0.000007609 -0.000001929 0.000010298 0.000007854 -0.000002665 -0.000003543 0.000009058 0.000011221 -0.000018467 -0.000010894 0.000013227 -0.000022313 -0.000010309 0.000005065 0.000002347 0.000000928 -0.000020248 -0.000001427 0.000001116 0.000004080 0.000004685 0.000001784 0.000006362 0.000005542 0.000002571 -0.000003394 -0.000009892 0.000001172 0.000001194 -0.000004995 -0.000002403 304.2181999999998 AuxInfo=1/0/N:24,23,15,18,7,8,9,10,14,21,11,22,20,19,12,17,16,13,6,5,3,4,2,1/E:(5,6)(7,8)/CRV:3.3,4.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:46OONNN2N2CCCCCC3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s4s7;s4s8;s3;s11;s4s5s6;s12;s12;s1s14;s2s16;s15s17;s5;s19;s6s20;s1s2;s19;s20;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s18;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000198990 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C18H22N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 304.2181999999998 0 1 AuxInfo=1/0/N:24,23,15,18,7,8,9,10,14,21,11,22,20,19,12,17,16,13,6,5,3,4,2,1/E:(5,6)(7,8)/CRV:3.3,4.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:46OONNN2N2CCCCCC3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s4s7;s4s8;s3;s11;s4s5s6;s12;s12;s1s14;s2s16;s15s17;s5;s19;s6s20;s1s2;s19;s20;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s18;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28996.inp" -scrdir="/scratch/" chk=000198990-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 000198990 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 16 16 14 14 14 14 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 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 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 2 2 2 2 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 (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| 0.000328 0.000070 0.094805 0.025378 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.447864e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1931.1441255575 284 664 284 87 87 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 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 0 304.2181999999998 AuxInfo=1/0/N:24,23,15,18,7,8,9,10,14,21,11,22,20,19,12,17,16,13,6,5,3,4,2,1/E:(5,6)(7,8)/CRV:3.3,4.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:46OONNN2N2CCCCCC3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s4s7;s4s8;s3;s11;s4s5s6;s12;s12;s1s14;s2s16;s15s17;s5;s19;s6s20;s1s2;s19;s20;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s18;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.404956 0.000000 5.334724 6.442850 0.000000 7.378433 8.769802 2.865416 0.000000 9.026513 10.251012 4.943132 2.362087 0.000000 9.700623 11.111872 4.941177 2.363847 2.446157 0.000000 5.623507 6.578461 1.486124 2.470414 3.992558 4.681696 0.000000 6.655597 7.857004 1.484807 2.470176 4.679888 3.988228 2.447342 0.000000 6.268817 7.564702 2.486765 1.473564 2.818621 3.743959 1.540505 2.906137 0.000000 7.220622 8.713869 2.486220 1.473171 3.740212 2.814949 2.906395 1.541381 2.481009 0.000000 5.067861 5.729993 1.481928 4.284983 6.238203 6.234123 2.472406 2.467649 3.824888 3.822224 0.000000 3.769388 4.205775 2.509300 5.249749 7.066821 7.416258 3.080999 3.819840 4.417910 4.968750 1.526308 0.000000 8.679550 10.027449 4.169510 1.381941 1.380605 1.380082 3.600482 3.597420 2.507624 2.503403 5.521105 6.532889 0.000000 2.522478 3.651548 2.947798 5.412110 7.276541 7.688875 3.495124 4.292327 4.471195 5.126651 2.550042 1.426818 6.757540 0.000000 4.182866 3.764049 3.734564 6.382830 7.985452 8.501314 4.036866 4.984862 5.477165 6.218849 2.553314 1.415580 7.581417 2.463888 0.000000 1.419662 2.327682 4.303272 6.641271 8.346059 8.964041 4.638556 5.679859 5.556995 6.462863 3.809905 2.408351 7.957555 1.393678 2.777098 0.000000 2.323997 1.418871 5.117733 7.570608 9.139918 9.880393 5.326380 6.520093 6.435694 7.466776 4.326989 2.801505 8.840121 2.456574 2.400783 1.411759 0.000000 3.646788 2.526982 4.927866 7.494060 9.008593 9.708237 5.110621 6.266678 6.435783 7.399737 3.875738 2.482875 8.707085 2.886617 1.423903 2.450594 1.395524 0.000000 10.369753 11.569739 6.243775 3.598905 1.362519 2.802448 5.310232 5.844828 4.181106 4.850771 7.508993 8.387582 2.347969 8.635781 9.261887 9.699332 10.467137 10.297204 0.000000 11.331116 12.613686 6.868561 4.142482 2.441576 2.454676 6.171928 6.173659 5.089637 5.092105 8.135731 9.183146 2.760571 9.475153 10.117662 10.633842 11.451614 11.246673 1.430229 0.000000 10.942905 12.318246 6.229428 3.580589 2.760049 1.359014 5.824432 5.302226 4.827716 4.173648 7.494508 8.668993 2.320231 8.970064 9.693603 10.217862 11.100263 10.895892 2.405452 1.415534 0.000000 1.486748 1.488063 6.569784 8.683803 10.206592 11.032022 6.750310 7.947238 7.491621 8.599439 6.118363 4.670546 9.958006 3.682638 4.656543 2.316398 2.314041 3.683814 11.534456 12.566217 12.250557 0.000000 10.954112 12.019511 7.260981 4.808804 2.447878 4.314156 6.122434 7.075874 5.037273 6.175309 8.460476 9.174951 3.718163 9.402295 9.924436 10.333713 11.008376 10.845575 1.512707 2.567758 3.820015 12.007686 0.000000 12.809043 14.066382 8.364818 5.655216 3.835862 3.831662 7.641785 7.636077 6.571544 6.565173 9.603502 10.662096 4.273289 10.976638 11.555630 12.121378 12.915200 12.683593 2.583781 1.512875 2.559700 14.027102 3.038808 0.000000 4.846609 5.655125 2.116362 3.419507 4.695153 5.686998 1.104445 3.396495 2.173264 3.896503 2.667283 2.680776 4.514716 2.956943 3.479907 3.876971 4.475045 4.342732 6.008052 7.009512 6.787069 5.860232 6.624483 8.453962 0.000000 6.507750 7.171726 2.159540 2.784981 3.890688 4.628443 1.119886 2.747668 2.181495 3.338642 2.793702 3.574762 3.611282 4.307734 4.252400 5.408418 5.882263 5.418625 5.084741 5.920087 5.646992 7.525611 5.848121 7.324364 1.798944 0.000000 7.467796 8.424492 2.164653 2.782050 4.623753 3.879041 2.753569 1.119965 3.339578 2.177928 2.797775 4.267381 3.603630 5.015203 5.212491 6.374814 7.041557 6.580855 5.664120 5.916425 5.070412 8.674729 6.884503 7.312317 3.759177 2.579004 0.000000 6.732861 7.987797 2.117317 3.419007 5.684508 4.687889 3.398874 1.106288 3.897203 2.172322 2.663469 3.999143 4.510166 4.410488 5.184412 5.792915 6.664544 6.446366 6.809452 7.011669 6.003742 8.041480 8.097194 8.444565 4.217813 3.755403 1.800783 0.000000 6.835761 7.983651 3.446962 2.097270 2.301065 3.942359 2.193853 3.880318 1.100286 3.405234 4.653845 5.128057 2.570980 5.216158 6.018629 6.161405 6.925705 6.893939 3.598088 4.732055 4.783571 7.950764 4.194749 6.133401 2.564692 2.482175 4.116184 4.922558 0.000000 5.643036 7.208851 2.768058 2.115899 3.516716 4.336901 2.170600 3.339816 1.109433 2.785392 4.104532 4.456413 3.188811 4.153425 5.623070 5.147339 6.190190 6.428764 4.841850 5.736049 5.442892 6.931317 5.648096 7.203663 2.461154 3.092408 4.043083 4.141737 1.800197 0.000000 6.740700 8.472056 2.766009 2.115389 4.333396 3.514794 3.338159 2.171170 2.784359 1.109479 4.100417 5.032482 3.185663 4.889301 6.387250 6.166069 7.313963 7.446240 5.464593 5.739148 4.836478 8.180419 6.740584 7.198373 4.139607 4.040730 3.089725 2.459426 3.774570 2.629833 0.000000 8.269933 9.762350 3.446542 2.096783 3.935973 2.293687 3.880970 2.194920 3.405274 1.100409 4.650441 5.918058 2.563892 6.150167 7.131845 7.505732 8.494321 8.368488 4.811338 4.736325 3.598327 9.658811 6.254787 6.121664 4.921998 4.115763 2.476088 2.563246 4.185792 3.775396 1.801226 0.000000 5.399007 6.151580 2.091961 4.786608 6.912367 6.541019 3.396863 2.563474 4.578101 3.990791 1.109237 2.162010 6.024196 2.973866 3.129241 4.216952 4.784876 4.384294 8.154758 8.633983 7.836848 6.480563 9.222133 10.095737 3.704034 3.729969 2.954859 2.275903 5.508701 4.772274 4.174552 4.675256 0.000000 5.911876 6.225410 2.168581 4.590717 6.294861 6.346776 2.735338 2.857667 4.197000 4.279639 1.120116 2.166722 5.662779 3.453666 2.632084 4.569128 4.808855 4.052227 7.482928 8.095783 7.515144 6.818565 8.381271 9.506104 2.982843 2.589010 2.734008 3.178723 4.866056 4.715553 4.792348 4.986320 1.785383 0.000000 2.855139 4.514330 2.653899 4.826140 6.808300 7.066055 3.341299 3.843190 4.008609 4.440683 2.749883 2.188519 6.194476 1.092987 3.452306 2.187293 3.458668 3.979461 8.167020 8.938565 8.368797 4.242225 9.018393 10.447818 3.023499 4.317724 4.741699 3.918978 4.865112 3.515416 4.026897 5.461727 3.037700 3.805313 0.000000 5.277915 4.681988 4.036053 6.593701 8.090610 8.549202 4.285478 5.103322 5.808822 6.444728 2.747631 2.172939 7.694076 3.451921 1.096063 3.873092 3.394961 2.175403 9.299847 10.104109 9.685855 5.692866 9.959269 11.496024 3.886683 4.218882 5.095959 5.326910 6.293928 6.143117 6.780860 7.263889 3.291328 2.368195 4.350505 0.000000 4.498918 2.840845 5.878971 8.408289 9.807310 10.579935 5.978290 7.180321 7.340230 8.361747 4.757110 3.477523 9.570490 3.979460 2.204979 3.446269 2.175593 1.092868 11.058573 12.031381 11.729877 4.228159 11.533521 13.436287 5.199364 6.149721 7.388165 7.370783 7.717189 7.401446 8.471249 9.307052 5.248689 4.744820 5.072290 2.527968 0.000000 11.773233 13.187261 6.954216 4.442561 3.857353 2.082319 6.710112 5.868277 5.783046 4.765740 8.172328 9.428670 3.301947 9.752302 10.472766 11.040371 11.943292 11.718565 3.417606 2.183511 1.097866 13.112462 4.737814 2.784488 7.717116 6.522282 5.596338 6.426386 5.829950 6.362469 5.395762 3.985135 8.397831 8.183451 9.120036 10.431310 12.558165 0.000000 2.121221 2.121351 7.088789 8.950090 10.272897 11.303648 7.066279 8.498938 7.670216 9.023827 6.785899 5.357064 10.158142 4.352400 5.342244 3.049035 3.046758 4.352764 11.563983 12.670895 12.465559 1.103936 11.913502 14.095869 6.104904 7.844100 9.224973 8.700706 8.000932 7.068782 8.596649 10.106547 7.263797 7.458288 4.833914 6.356999 4.820070 13.374676 0.000000 2.121122 2.121951 7.281141 9.477975 11.115558 11.798551 7.619508 8.589185 8.362013 9.265367 6.764346 5.351578 10.785688 4.346292 5.339590 3.043323 3.040848 4.349002 12.455182 13.437600 13.050123 1.104071 12.986739 14.913276 6.794291 8.417934 9.354785 8.558825 8.892997 7.760150 8.779390 10.293415 6.973136 7.505634 4.833719 6.357360 4.819567 13.871451 1.839492 0.000000 11.561966 12.744539 8.074087 5.495450 3.189808 4.840181 6.975117 7.865170 5.758661 6.823033 9.340904 10.025166 4.375020 10.141811 10.831283 11.044982 11.785408 11.713224 2.173323 2.892515 4.201619 12.632890 1.106826 3.011749 7.453369 6.808103 7.758195 8.848873 4.941360 6.220462 7.273260 6.856222 10.076268 9.338713 9.686726 10.927528 12.430755 5.011676 12.486510 13.598118 0.000000 11.707120 12.621780 7.833379 5.504995 3.196307 4.839182 6.681541 7.603038 5.769991 6.829617 8.933975 9.697734 4.379736 10.057981 10.347104 10.999613 11.579696 11.300590 2.173887 2.885929 4.196278 12.717030 1.106756 2.998937 7.198210 6.236831 7.259715 8.631318 4.926413 6.498067 7.509055 6.840504 9.703519 8.722913 9.750339 10.272374 11.920171 5.003193 12.639987 13.715131 1.776868 0.000000 10.225641 11.207428 6.913864 4.715368 2.499535 4.769580 5.647737 6.954866 4.615409 6.164792 8.063212 8.620491 3.878864 8.804581 9.305363 9.637074 10.259299 10.130741 2.148852 3.464584 4.553263 11.206170 1.100494 4.121025 5.990812 5.418203 6.830875 8.017156 3.636080 5.183262 6.676652 6.434214 8.910191 8.002967 8.486788 9.386066 10.791610 5.559021 11.053628 12.212743 1.796186 1.797153 0.000000 13.421765 14.735712 8.802167 6.124073 4.608574 4.016320 8.234864 7.914818 7.203053 6.830026 10.026691 11.179233 4.767855 11.514775 12.113469 12.717265 13.545754 13.297419 3.489165 2.167043 2.657468 14.686653 4.126742 1.104555 9.122392 7.922442 7.565007 8.619821 6.896741 7.821470 7.459229 6.223389 10.415357 9.933183 10.945413 12.029868 14.069550 2.420238 14.813581 15.533774 4.080207 4.066924 5.196411 0.000000 13.217427 14.312882 8.727118 6.161219 4.211232 4.493775 7.908540 8.059174 6.968472 7.141828 9.874542 10.920957 4.803018 11.339876 11.703988 12.460990 13.153755 12.829925 2.923841 2.182500 3.298520 14.373190 3.025770 1.107200 8.682723 7.452558 7.615298 8.918124 6.434723 7.704355 7.871622 6.747607 10.423640 9.660198 10.903448 11.561819 13.513451 3.556573 14.428820 15.296468 3.147767 2.582946 4.088886 1.784684 0.000000 13.100605 14.433719 8.951827 6.158484 4.211554 4.494011 8.167125 8.312688 6.967598 7.140144 10.252693 11.222719 4.802372 11.424661 12.144762 12.512357 13.347049 13.206358 2.924889 2.182753 3.298921 14.311120 3.029023 1.107203 8.905707 7.945432 8.096981 9.133993 6.455369 7.480531 7.652000 6.765750 10.779156 10.227996 10.856307 12.157812 13.977732 3.557825 14.307323 15.203796 2.598845 3.136302 4.095344 1.784499 1.778271 0.000000 C18H22N4O2 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 0 304.2181999999998 AuxInfo=1/0/N:24,23,15,18,7,8,9,10,14,21,11,22,20,19,12,17,16,13,6,5,3,4,2,1/E:(5,6)(7,8)/CRV:3.3,4.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:46OONNN2N2CCCCCC3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s4s7;s4s8;s3;s11;s4s5s6;s12;s12;s1s14;s2s16;s15s17;s5;s19;s6s20;s1s2;s19;s20;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s18;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6539508 0.0772682 0.0744204 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= 17766 NPrTT= 90670 LenC2= 13912 LenP2D= 43182. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 5.33D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 264 265 265 266 267 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1066.80825580722 -1066.88647436204 -0.078218554820 -1067.09638812495 -0.209913762917 -1067.10776201219 -0.011373887237 -1067.14088736224 -0.033125350052 -1067.14262176078 -0.001734398536 -1067.14269128147 -0.000069520695 -1067.14271194775 -0.000020666280 -1067.14274936370 -0.000037415947 -1067.14275225030 -0.000002886601 -1067.14275095319 0.000001297113 -1067.14275368661 -0.000002733426 -1067.14275374657 -0.000000059951 -1067.14275374848 -0.000000001912 -1067.14275374887 -0.000000000393 -1067.14275374891 -0.000000000041 -1067.14275374898 -0.000000000068 -1067.14275375 17 1.062044470031e+03 -6.348425904042e+03 2.288094554704e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 264490 IEndB= 264490 NGot= 402653184 MDV= 402486275 LenX= 402486275 LenY= 402405178 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 402652436 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= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.71D-14 1.00D-09 XBig12= 5.43D+02 9.53D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.71D-14 1.00D-09 XBig12= 1.80D+02 2.27D+00. 138 vectors produced by pass 2 Test12= 1.71D-14 1.00D-09 XBig12= 7.00D-01 7.87D-02. 138 vectors produced by pass 3 Test12= 1.71D-14 1.00D-09 XBig12= 4.29D-04 1.96D-03. 88 vectors produced by pass 4 Test12= 1.71D-14 1.00D-09 XBig12= 5.39D-08 2.40D-05. 8 vectors produced by pass 5 Test12= 1.71D-14 1.00D-09 XBig12= 4.99D-12 2.27D-07. 3 vectors produced by pass 6 Test12= 1.71D-14 1.00D-09 XBig12= 1.55D-15 2.88D-09. InvSVY: IOpt=1 It= 1 EMax= 5.85D-15 Solved reduced A of dimension 651 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 340.039 15.167 197.272 -11.278 -0.227 177.083 519.632 51.168 367.923 -22.040 2.966 351.904 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6408.200S Fri Nov 3 00:27:28 2017 -18.80869 -18.80821 -14.01798 -13.99250 -13.98649 -13.98633 -10.01620 -9.98776 -9.96729 -9.96693 -9.94819 -9.93432 -9.92623 -9.92040 -9.92009 -9.91915 -9.91605 -9.91470 -9.91368 -9.90822 -9.90665 -9.90641 -9.89685 -9.89074 -1.02543 -0.94237 -0.91161 -0.86014 -0.82896 -0.80390 -0.78497 -0.73084 -0.70641 -0.69464 -0.68564 -0.66615 -0.65688 -0.63228 -0.61015 -0.58956 -0.58586 -0.56246 -0.55671 -0.55062 -0.53406 -0.50284 -0.47404 -0.46744 -0.46509 -0.45916 -0.45718 -0.44412 -0.42118 -0.41570 -0.40924 -0.40642 -0.39812 -0.39578 -0.39357 -0.38554 -0.37600 -0.36693 -0.36218 -0.35867 -0.35794 -0.35405 -0.34978 -0.34372 -0.33946 -0.33169 -0.32865 -0.32301 -0.31493 -0.31285 -0.31150 -0.30895 -0.30501 -0.29731 -0.26823 -0.26373 -0.25088 -0.24246 -0.21792 -0.18364 -0.18118 -0.17597 -0.16561 -0.05686 -0.03786 -0.02745 -0.02467 0.02775 0.05301 0.07193 0.07955 0.08377 0.08586 0.09292 0.09622 0.10367 0.10424 0.11140 0.11553 0.11604 0.11868 0.12716 0.13210 0.13489 0.14150 0.14682 0.14845 0.14871 0.15391 0.15601 0.16477 0.16761 0.17438 0.17490 0.17912 0.18378 0.18535 0.18875 0.19172 0.19711 0.20242 0.20463 0.21027 0.21093 0.22117 0.22303 0.22636 0.23201 0.23627 0.24154 0.24581 0.24615 0.24732 0.26511 0.27264 0.27613 0.28221 0.28701 0.28914 0.29621 0.30273 0.30836 0.31154 0.31519 0.32209 0.32783 0.33098 0.33892 0.34685 0.34904 0.35200 0.35525 0.36148 0.36695 0.37369 0.37985 0.38382 0.39084 0.39462 0.39881 0.40220 0.40741 0.41105 0.41184 0.41396 0.42101 0.42455 0.42865 0.43583 0.44437 0.46030 0.47336 0.48031 0.48208 0.48329 0.50242 0.50896 0.51433 0.53090 0.54271 0.54595 0.55895 0.56688 0.58757 0.60173 0.61664 0.62284 0.62916 0.64568 0.65511 0.67507 0.68165 0.69699 0.71846 0.72624 0.74423 0.75356 0.76072 0.76819 0.77391 0.78865 0.80623 0.81342 0.82242 0.82626 0.83449 0.86778 0.87207 0.87931 0.88808 0.89932 0.92269 0.92678 0.93105 0.94910 0.96109 0.97288 0.97729 0.98457 0.99636 1.00555 1.01047 1.03399 1.04608 1.05245 1.06755 1.07249 1.08453 1.08741 1.09784 1.10853 1.12493 1.14028 1.14145 1.15887 1.17009 1.17827 1.18960 1.19335 1.19952 1.20874 1.21891 1.25031 1.28232 1.30137 1.34201 1.36345 1.37196 1.42924 1.43947 1.47727 1.51929 1.54056 1.55222 1.74751 1.75422 22.30200 22.36713 22.45689 22.46289 22.51295 22.53360 22.56964 22.57104 22.58384 22.60702 22.62445 22.62754 22.63884 22.66864 22.67572 22.71360 22.71972 22.77997 31.50357 31.53885 31.56514 31.57265 41.53192 41.54446 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 O O N N N N 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 -0.270041 -0.266477 -0.098981 -0.128023 -0.114611 -0.072496 -0.348320 -0.352069 -0.401647 -0.389961 -0.494016 0.507590 0.057961 -0.486203 -0.458059 0.204486 0.157113 -0.326554 0.115615 0.293181 -0.421734 -0.202308 -0.769214 -0.793581 0.229428 0.196286 0.187820 0.210150 0.261680 0.216137 0.212288 0.263366 0.220439 0.197237 0.288560 0.237106 0.248742 0.240272 0.235168 0.235261 0.226048 0.224851 0.251147 0.223877 0.225868 0.226619 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O N N N N C C C C C C C C C C C C C C C C C C -0.270041 -0.266477 -0.098981 -0.128023 -0.114611 -0.072496 0.077395 0.045901 0.076169 0.085693 -0.076339 0.507590 0.057961 -0.197643 -0.220954 0.204486 0.157113 -0.077812 0.115615 0.293181 -0.181462 0.268121 -0.067168 -0.117217 0.00000 -3.30587025e-01 1.42591403e-01 3.72759075e-01 3.40038703e+02 1.51671442e+01 1.97272433e+02 -1.12777425e+01 -2.27345177e-01 1.77082735e+02 -54.6772 -12.1748 -4.3151 -0.0010 -0.0007 0.0002 5.5232 15.4628 25.1980 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -54.6635 14.8020 25.0925 27.7336 41.0770 62.7507 88.3506 93.5886 112.8678 140.7193 149.1604 160.4403 203.0953 220.3579 225.0848 254.5305 272.3851 282.0854 295.9206 307.9205 329.3906 348.9849 376.8286 409.0273 421.0778 424.3697 445.9221 468.3625 500.1492 519.6605 535.4488 554.9372 581.7986 606.0962 613.7233 623.6568 678.5473 688.3794 715.8501 734.7385 752.4765 765.8769 778.3153 780.5048 812.0854 842.2357 845.5269 847.5916 892.6863 913.8746 926.0547 929.7971 937.0058 941.6112 978.8646 991.4288 999.0596 1003.3935 1011.2349 1028.0648 1052.5274 1053.7300 1056.2194 1062.8751 1065.8560 1102.0277 1119.3116 1121.0888 1138.3640 1140.6813 1160.6494 1169.7700 1183.6418 1199.0770 1225.4124 1244.4896 1249.6789 1264.1028 1269.3707 1285.4418 1288.9510 1294.4531 1325.1360 1331.8563 1336.7960 1358.2168 1363.4564 1365.3763 1377.1121 1385.9773 1403.3759 1407.7431 1410.0428 1439.7734 1454.1633 1455.8294 1459.5666 1461.5063 1462.0690 1463.7033 1465.4485 1471.6918 1473.7224 1477.9610 1487.8830 1506.1586 1529.9361 1579.6033 1610.7082 1630.7390 2847.4830 2856.1440 2868.3028 2965.2859 2970.3727 2973.1677 2977.6291 2984.0191 3008.5950 3027.9460 3038.7189 3048.1737 3052.6444 3073.3970 3084.6901 3101.3013 3102.8994 3108.1510 3117.8110 3133.2470 3173.9425 3178.9858 2.3559 4.8341 4.8597 4.7853 5.3051 3.5234 2.7194 1.1657 3.9833 1.1183 4.1620 4.8600 4.2078 5.7488 3.9036 2.6753 2.5714 2.5493 3.0041 4.1934 3.1153 5.0217 2.7729 2.1343 2.9950 3.9333 3.3444 2.8550 5.3735 5.1079 3.8989 5.0619 4.8846 5.4847 2.9220 2.6847 9.5453 3.7656 4.8264 5.8801 5.3892 3.5731 4.5381 7.9685 1.4489 8.2659 1.6446 4.7777 1.5373 2.5733 1.3743 1.4071 2.1942 2.4055 5.1019 1.6199 2.0565 2.0550 2.0848 1.4402 1.7006 1.6566 3.4169 2.2816 1.4580 2.4058 1.0375 1.8220 2.6528 2.2060 3.5570 1.7280 1.9846 1.1717 1.8163 1.6253 5.0616 2.0898 1.8828 1.7369 1.6815 1.4411 1.3800 2.8156 1.3559 1.4333 1.5147 1.2869 1.7494 1.2881 1.3760 2.1011 2.5140 4.6468 1.1176 1.1398 1.0518 1.1145 1.1518 1.3107 1.2015 1.0463 1.3664 1.5602 1.2126 2.7507 4.4988 6.0789 7.9521 8.3082 1.0706 1.0711 1.0692 1.0372 1.0682 1.0686 1.0386 1.0868 1.0533 1.0896 1.0977 1.0894 1.0965 1.0982 1.1189 1.0934 1.0939 1.0922 1.0980 1.0898 1.0928 1.0953 0.0041 0.0006 0.0018 0.0022 0.0053 0.0082 0.0125 0.0060 0.0299 0.0130 0.0546 0.0737 0.1023 0.1645 0.1165 0.1021 0.1124 0.1195 0.1550 0.2343 0.1991 0.3603 0.2320 0.2104 0.3129 0.4173 0.3918 0.3690 0.7920 0.8127 0.6586 0.9184 0.9741 1.1871 0.6484 0.6152 2.5894 1.0513 1.4572 1.8702 1.7979 1.2349 1.6197 2.8601 0.5630 3.4547 0.6927 2.0223 0.7218 1.2662 0.6944 0.7167 1.1350 1.2566 2.8802 0.9381 1.2094 1.2190 1.2561 0.8968 1.1100 1.0838 2.2459 1.5187 0.9759 1.7215 0.7658 1.3492 2.0255 1.6912 2.8232 1.3932 1.6382 0.9926 1.6070 1.4831 4.6573 1.9675 1.7875 1.6910 1.6460 1.4228 1.4277 2.9426 1.4276 1.5579 1.6590 1.4135 1.9546 1.4578 1.5967 2.4533 2.9450 5.6754 1.3924 1.4233 1.3202 1.4026 1.4506 1.6544 1.5203 1.3352 1.7485 2.0080 1.5817 3.6766 6.2043 8.9366 12.1552 13.0174 5.1143 5.1480 5.1827 5.3732 5.5529 5.5655 5.4254 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