Gaussian 09 GINC-KIMIK2032 CBGUSER 000052598 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 352.26099999999974 0 1 AuxInfo=1/0/N:19,20,25,26,21,22,17,18,15,16,9,10,23,24,7,8,11,12,13,14,27,28,5,3,6,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,25)(24,26)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,25.2/rA:48OONNN2N2C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s1s9;s2s10;s1s7;s2s8;s7;s8;s11;s12s17;s9;s10;s13;s14;s15;s16;s21s23;s22s24;s3s5s23;s4s6s24;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;s25;s26;s3;s3;s4;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4715.inp" -scrdir="/scratch/" chk=000052598.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000052598 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 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 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 12 13 14 15 15 16 16 17 17 18 19 19 19 20 20 20 21 21 22 22 23 23 24 24 25 26 11 13 12 14 27 43 44 28 45 46 27 47 28 48 9 13 15 10 14 16 11 19 12 20 17 18 21 22 23 29 24 30 18 31 32 33 34 35 36 37 38 25 39 26 40 25 27 26 28 41 42 1.3585 1.3628 1.329 1.3628 1.3933 1.0149 1.0121 1.3934 1.0149 1.0121 1.3209 1.026 1.3209 1.0261 1.4198 1.3911 1.4057 1.4198 1.391 1.406 1.3756 1.4775 1.3407 1.4775 1.4153 1.4735 1.3937 1.3937 1.4017 1.0855 1.4016 1.0855 1.377 1.0885 1.0885 1.0951 1.0951 1.0942 1.0951 1.0943 1.0951 1.398 1.0836 1.398 1.0836 1.3972 1.4551 1.3972 1.4551 1.0852 1.0852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 27 27 43 28 28 45 27 28 9 9 13 10 10 14 7 7 11 8 8 12 1 1 9 2 2 10 1 1 7 2 2 8 7 7 23 8 8 24 11 11 18 12 12 17 9 9 9 33 33 34 10 10 10 36 36 37 13 13 25 14 14 26 15 15 25 16 16 26 21 21 23 22 22 24 3 3 5 4 4 6 1 2 3 3 3 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 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 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 13 14 43 44 44 45 46 46 47 48 13 15 15 14 16 16 11 19 19 12 20 20 9 17 17 10 18 18 7 21 21 8 22 22 23 29 29 24 30 30 18 31 31 17 32 32 33 34 35 34 35 35 36 37 38 37 38 38 25 39 39 26 40 40 25 27 27 26 28 28 23 41 41 24 42 42 5 23 23 6 24 24 106.869 104.7253 120.1037 124.0963 115.7999 120.1012 124.0989 115.7998 108.3052 108.299 105.7588 135.7034 118.5377 105.7719 135.7001 118.528 106.3828 126.3761 127.241 104.4019 126.38 129.218 110.749 121.5854 127.6655 114.8678 119.4412 125.691 110.2403 125.6579 124.1018 110.2331 125.6526 124.1143 118.6731 119.3805 121.9464 118.6706 119.3735 121.9559 126.5426 116.607 116.8475 126.5221 115.8219 117.6532 110.6101 110.6335 112.0356 108.3663 107.538 107.5054 110.631 112.0405 110.6056 107.5159 108.3508 107.5451 116.394 121.8856 121.7204 116.3934 121.8954 121.7112 121.0468 119.3795 119.5736 121.0521 119.3734 119.5744 121.2465 116.1048 122.6486 121.2415 116.1193 122.6392 118.8336 121.3233 119.8428 118.8319 121.323 119.8448 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 11 11 14 14 12 12 43 43 44 44 45 45 46 46 47 47 48 48 13 13 15 15 9 9 15 15 9 9 13 13 14 14 16 16 10 10 16 16 10 10 14 14 7 7 19 19 7 7 7 11 11 11 8 8 20 20 8 8 8 12 12 12 1 1 9 9 2 2 10 10 1 1 7 7 2 2 8 8 7 7 29 29 8 8 30 30 11 11 31 31 13 13 39 39 14 14 40 40 15 15 27 27 15 15 25 25 16 16 28 28 16 16 26 26 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 11 11 13 13 12 12 14 14 27 27 27 27 28 28 28 28 27 27 28 28 9 9 9 9 13 13 13 13 15 15 15 15 10 10 10 10 14 14 14 14 16 16 16 16 11 11 11 11 19 19 19 19 19 19 12 12 12 12 20 20 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 18 18 18 18 25 25 25 25 26 26 26 26 25 25 25 25 27 27 27 27 26 26 26 26 28 28 28 28 9 17 7 21 10 18 8 22 5 23 5 23 6 24 6 24 3 23 4 24 11 19 11 19 1 21 1 21 23 29 23 29 12 20 12 20 2 22 2 22 24 30 24 30 1 17 1 17 33 34 35 33 34 35 2 18 2 18 36 37 38 36 37 38 18 31 18 31 17 32 17 32 25 39 25 39 26 40 26 40 25 27 25 27 26 28 26 28 12 32 12 32 23 41 23 41 24 42 24 42 21 41 21 41 3 5 3 5 22 42 22 42 4 6 4 6 -0.0088 179.9217 0.0228 -179.9491 -0.007 179.9322 0.0171 -179.9361 -0.0993 -179.8814 -179.9987 0.2193 -0.0994 -179.8815 -179.9985 0.2195 0.1056 179.891 0.1113 179.8966 0.0211 -179.9338 -179.9858 0.0593 -0.0274 179.9451 179.9781 -0.0494 -179.9532 0.0005 0.0392 179.993 0.0153 -179.938 -179.9821 0.0646 -0.0205 179.9335 179.9774 -0.0686 -179.9503 -0.0115 0.0526 179.9914 -0.008 -179.9332 179.9463 0.0211 119.3103 -120.6024 -0.6587 -60.6353 59.4521 179.3957 -0.0054 -179.9402 179.946 0.0112 -120.6564 -0.6979 119.2803 59.402 179.3605 -60.6614 2.012 -178.6305 -178.07 1.2874 2.0025 -178.622 -178.0654 1.3101 179.9815 0.0007 0.0133 -179.9674 179.9747 -0.0153 0.0277 -179.9622 0.0042 179.8881 -179.9484 -0.0644 -0.0002 179.8837 -179.9374 -0.0535 179.0471 -0.3183 -0.309 -179.6744 0.0323 -179.9913 -179.9868 -0.0105 0.0279 -180.0 -179.9821 -0.0101 -0.0414 179.9838 -179.9252 0.1 -179.8926 0.3276 -0.0069 -179.7867 -0.0416 179.9882 -179.9252 0.1046 -179.8972 0.3229 -0.0116 -179.7915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 259 288 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 48 48 48 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= 21736 NPrTT= 112276 LenC2= 15196 LenP2D= 46937. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 3.93D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00506 0.00702 0.01029 0.01075 0.01377 0.01470 0.01679 0.01711 0.01778 0.01840 0.01868 0.01874 0.01908 0.01984 0.01988 0.02006 0.02017 0.02038 0.02040 0.02067 0.02077 0.02101 0.02109 0.02121 0.02126 0.02142 0.02146 0.02156 0.02168 0.02173 0.02211 0.02361 0.02448 0.02515 0.02637 0.02695 0.02900 0.03168 0.03740 0.03947 0.07187 0.07248 0.07426 0.07459 0.12668 0.13969 0.15459 0.15671 0.15765 0.15938 0.15962 0.15992 0.15997 0.16000 0.16000 0.16001 0.16001 0.16005 0.16015 0.16018 0.16047 0.16110 0.16175 0.17217 0.18090 0.20361 0.21809 0.21904 0.22109 0.22473 0.22590 0.23485 0.23596 0.24245 0.24645 0.24863 0.24941 0.24990 0.24996 0.25037 0.25194 0.25302 0.25797 0.27179 0.29164 0.32911 0.33813 0.34203 0.34232 0.34234 0.34332 0.34353 0.34750 0.34950 0.34989 0.35178 0.35263 0.35341 0.35360 0.35401 0.35559 0.35569 0.36705 0.37457 0.37839 0.38573 0.39559 0.40754 0.40782 0.41082 0.41671 0.41873 0.42631 0.43284 0.43383 0.44029 0.44424 0.44931 0.45170 0.45253 0.45465 0.45488 0.45653 0.46117 0.46277 0.46448 0.46745 0.47193 0.48051 0.48615 0.49490 0.50641 0.52403 0.54293 0.61741 0.63888 5.72170 RFO step: Lambda=-5.72457260D-07. 1 2 3 0.00134962 0.00000256 0.00000000 0.00000248 0.00000043 0.00000043 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 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 2.71857 2.65484 2.71728 2.65509 2.64745 1.92322 1.92262 2.64745 1.92322 1.92265 2.49386 1.96740 2.49385 1.96741 2.74688 2.69744 2.67020 2.74670 2.69739 2.67034 2.64255 2.84042 2.64247 2.84029 2.71283 2.71354 2.64381 2.64373 2.67365 2.06689 2.67361 2.06690 2.60627 2.06964 2.06961 2.09117 2.08333 2.09057 2.08332 2.09088 2.09086 2.67146 2.06566 2.67149 2.06565 2.70200 2.83669 2.70200 2.83668 2.07068 2.07068 1.84664 1.84688 2.09492 2.11929 2.05774 2.09495 2.11924 2.05775 1.97881 1.97876 1.86407 2.34194 2.07718 1.86410 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0.00001 -0.00003 0.00003 0.00009 0.00003 0.00007 -0.00002 0.00002 0.00002 0.00001 0.00002 0.00007 0.00004 0.00008 0.00006 -0.00002 -0.00002 0.00001 -0.00004 -0.00003 -0.00017 0.00002 -0.00003 -0.00015 0.00000 0.00022 0.00022 0.00001 0.00005 -0.00006 -0.00001 -0.00002 0.00003 -0.00004 0.00019 -0.00014 0.00002 0.00012 -0.00014 0.00004 -0.00007 0.00004 -0.00004 -0.00018 0.00022 -0.00002 -0.00003 0.00005 0.00007 -0.00003 -0.00004 0.00001 0.00010 -0.00012 0.00001 0.00012 -0.00013 -0.00010 0.00009 0.00001 -0.00009 0.00008 0.00001 -0.00001 -0.00010 0.00024 0.00003 -0.00005 -0.00011 -0.00012 0.00024 -0.00003 -0.00005 -0.00002 -0.00002 0.00000 -0.00007 0.00007 0.00002 -0.00007 0.00004 0.00001 0.00004 -0.00005 -0.00004 0.00001 0.00003 -0.00001 0.00019 -0.00017 0.00002 0.00012 -0.00014 0.00011 -0.00018 0.00007 0.00006 -0.00009 0.00004 0.00033 0.00022 -0.00003 -0.00022 0.00002 0.00024 0.00005 -0.00014 -0.00030 -0.00017 0.00098 0.00112 -0.00030 -0.00009 0.00093 0.00114 0.00033 0.00019 0.00027 0.00005 0.00045 0.00031 0.00029 0.00015 -0.00026 -0.00007 -0.00013 0.00006 -0.00001 0.00008 -0.00019 -0.00010 0.00011 0.00050 0.00024 0.00064 -0.00010 0.00008 -0.00021 -0.00003 -0.00022 -0.00017 -0.00007 -0.00002 -0.00049 -0.00036 -0.00034 -0.00022 0.00040 0.00036 0.00031 0.00022 0.00018 0.00014 -0.00008 -0.00034 -0.00048 -0.00075 0.00379 0.00381 0.00393 0.00427 0.00429 0.00440 0.00018 -0.00002 0.00005 -0.00015 0.00044 -0.00011 0.00072 0.00017 0.00026 0.00024 0.00004 0.00002 0.00029 0.00021 0.00008 0.00000 0.00023 0.00001 0.00014 -0.00007 0.00011 0.00004 0.00007 -0.00001 -0.00026 0.00030 -0.00005 0.00051 0.00000 0.00018 0.00002 0.00020 -0.00003 0.00010 0.00005 0.00018 -0.00013 -0.00033 0.00009 -0.00010 0.00019 0.00032 -0.00003 0.00010 -0.00006 -0.00021 0.00002 -0.00013 0.00010 0.00030 0.00002 0.00022 -0.00028 0.00002 0.00023 -0.00016 0.00007 0.00002 0.00003 0.00007 0.00002 0.00001 0.00000 0.00002 0.00001 0.00003 -0.00020 0.00006 0.00011 -0.00012 0.00007 0.00006 0.00025 0.00001 0.00016 0.00004 -0.00004 -0.00013 -0.00001 0.00004 -0.00003 0.00002 -0.00003 0.00002 0.00003 0.00000 0.00002 0.00003 0.00001 0.00001 0.00000 -0.00001 0.00006 -0.00001 0.00001 -0.00003 0.00002 0.00009 0.00002 0.00011 0.00004 -0.00002 -0.00003 0.00005 0.00000 -0.00008 -0.00012 0.00001 -0.00008 -0.00011 -0.00003 0.00014 0.00011 0.00005 0.00009 -0.00014 0.00000 0.00002 -0.00003 -0.00006 0.00042 -0.00037 0.00004 0.00031 -0.00035 0.00001 0.00002 -0.00004 -0.00011 -0.00016 0.00027 -0.00006 -0.00005 0.00011 0.00006 -0.00005 -0.00002 0.00005 0.00004 -0.00009 0.00004 0.00002 -0.00007 -0.00004 0.00006 -0.00002 -0.00004 0.00005 -0.00001 -0.00004 -0.00013 0.00030 0.00003 -0.00007 -0.00010 -0.00013 0.00028 -0.00007 -0.00002 -0.00002 -0.00005 0.00000 -0.00011 0.00011 0.00004 -0.00012 0.00008 0.00004 0.00003 -0.00006 -0.00003 -0.00002 0.00005 -0.00005 0.00014 -0.00009 -0.00001 0.00007 -0.00006 0.00006 -0.00013 0.00007 -0.00001 0.00002 -0.00001 0.00021 0.00025 -0.00005 -0.00015 -0.00011 0.00016 0.00004 -0.00012 -0.00056 0.00009 0.00082 0.00147 -0.00022 -0.00028 0.00135 0.00129 0.00050 -0.00017 0.00015 0.00021 0.00025 0.00089 0.00034 0.00098 -0.00012 -0.00003 -0.00020 -0.00010 -0.00012 -0.00018 -0.00002 -0.00008 -0.00011 0.00124 0.00033 0.00168 0.00004 0.00019 -0.00031 -0.00016 -0.00038 -0.00048 0.00009 -0.00001 -0.00029 -0.00033 -0.00094 -0.00098 0.00037 0.00030 0.00029 0.00114 0.00107 0.00106 0.00013 -0.00019 -0.00125 -0.00157 0.00408 0.00416 0.00424 0.00571 0.00579 0.00587 -0.00004 0.00000 0.00000 0.00004 0.00035 0.00010 0.00069 0.00044 0.00023 0.00016 0.00012 0.00004 0.00028 0.00019 0.00010 0.00001 0.00012 -0.00015 0.00017 -0.00010 0.00002 -0.00009 0.00012 0.00001 0.00020 0.00046 0.00016 0.00042 -0.00002 0.00006 0.00006 0.00013 0.00002 0.00003 0.00011 0.00012 -0.00010 -0.00018 0.00018 0.00010 -0.00027 0.00034 -0.00054 0.00006 -0.00008 -0.00010 0.00003 0.00002 0.00012 0.00006 0.00000 -0.00005 2.71828 2.65486 2.71752 2.65493 2.64752 1.92324 1.92265 2.64752 1.92324 1.92266 2.49386 1.96742 2.49386 1.96743 2.74668 2.69750 2.67031 2.74658 2.69746 2.67040 2.64279 2.84044 2.64263 2.84033 2.71279 2.71341 2.64381 2.64377 2.67362 2.06691 2.67358 2.06692 2.60630 2.06964 2.06963 2.09120 2.08334 2.09058 2.08332 2.09087 2.09092 2.67145 2.06567 2.67146 2.06567 2.70208 2.83671 2.70212 2.83673 2.07066 2.07066 1.84669 1.84688 2.09484 2.11917 2.05775 2.09487 2.11913 2.05772 1.97895 1.97888 1.86411 2.34203 2.07704 1.86411 2.34220 2.07687 1.86209 2.19700 2.22409 1.86207 2.19709 2.22401 1.92988 2.04904 2.30426 1.92995 2.04928 2.30395 1.92200 2.20492 2.15623 1.92176 2.20500 2.15638 2.07581 2.14452 2.06278 2.07586 2.14448 2.06277 2.17536 2.02927 2.07856 2.17547 2.02930 2.07842 1.93782 1.95629 1.93643 1.88128 1.86662 1.88179 1.95636 1.93682 1.93740 1.88143 1.88170 1.86650 2.03354 2.12338 2.12615 2.03354 2.12335 2.12619 2.09960 2.06169 2.12187 2.09966 2.06165 2.12185 2.12405 2.06426 2.09358 2.12394 2.06437 2.09357 2.19344 2.01983 2.06992 2.19349 2.01986 2.06984 0.00125 -3.13975 -0.00132 3.13087 0.00124 -3.14032 -0.00123 3.13103 0.05152 -3.09091 -2.92480 0.21595 0.05156 -3.09052 -2.92450 0.21660 0.04202 -3.09871 0.04219 -3.09890 -0.00013 3.14034 -3.14144 -0.00097 0.00092 -3.13158 -3.14090 0.00978 -3.14012 0.01476 0.00178 -3.12652 -0.00001 3.13781 3.14153 -0.00385 0.00079 -3.13179 -3.14075 0.00986 -3.13981 0.01547 0.00172 -3.12619 -0.00069 3.14019 -3.14114 -0.00026 1.05516 -3.12292 -1.01814 -2.08778 0.01732 2.12210 -0.00076 3.14079 -3.13850 0.00306 3.12236 -1.05618 1.01695 -0.02380 2.08085 -2.12920 0.00345 -3.13871 -3.13739 0.00364 0.00302 -3.13858 -3.13854 0.00305 -3.14102 -0.01475 -0.01002 3.11626 -3.14109 -0.01488 -0.01001 3.11621 -0.01223 3.13703 3.11670 -0.01723 -0.01227 3.13720 3.11628 -0.01743 -3.14107 0.00052 0.00110 -3.14049 -0.00096 3.08591 -3.12721 -0.04034 -0.00107 3.08560 -3.12726 -0.04059 0.01209 -3.07388 -3.13744 0.05978 -2.75752 0.38329 0.39184 -2.75053 0.01222 -3.07355 -3.13753 0.05988 -2.75698 0.38416 0.39260 -2.74945 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000276 0.000064 0.008165 0.001350 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.890205e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 12 13 14 15 15 16 16 17 17 18 19 19 19 20 20 20 21 21 22 22 23 23 24 24 25 26 11 13 12 14 27 43 44 28 45 46 27 47 28 48 9 13 15 10 14 16 11 19 12 20 17 18 21 22 23 29 24 30 18 31 32 33 34 35 36 37 38 25 39 26 40 25 27 26 28 41 42 1.4386 1.4049 1.4379 1.405 1.401 1.0177 1.0174 1.401 1.0177 1.0174 1.3197 1.0411 1.3197 1.0411 1.4536 1.4274 1.413 1.4535 1.4274 1.4131 1.3984 1.5031 1.3983 1.503 1.4356 1.4359 1.399 1.399 1.4148 1.0937 1.4148 1.0938 1.3792 1.0952 1.0952 1.1066 1.1025 1.1063 1.1024 1.1064 1.1064 1.4137 1.0931 1.4137 1.0931 1.4298 1.5011 1.4298 1.5011 1.0958 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 11 12 27 27 43 28 28 45 27 28 9 9 13 10 10 14 7 7 11 8 8 12 1 1 9 2 2 10 1 1 7 2 2 8 7 7 23 8 8 24 11 11 18 12 12 17 9 9 9 33 33 34 10 10 10 36 36 37 13 13 25 14 14 26 15 15 25 16 16 26 21 21 23 22 22 24 3 3 5 4 4 6 1 2 3 3 3 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 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 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 13 14 43 44 44 45 46 46 47 48 13 15 15 14 16 16 11 19 19 12 20 20 9 17 17 10 18 18 7 21 21 8 22 22 23 29 29 24 30 30 18 31 31 17 32 32 33 34 35 34 35 35 36 37 38 37 38 38 25 39 39 26 40 40 25 27 27 26 28 28 23 41 41 24 42 42 5 23 23 6 24 24 105.8044 105.8185 120.0302 121.4262 117.8998 120.0317 121.4235 117.9006 113.3777 113.3749 106.8031 134.1831 119.0138 106.8052 134.1971 118.9977 106.6933 125.8546 127.4519 106.6863 125.8666 127.4464 110.5735 117.3997 132.0268 110.5847 117.4242 131.9911 110.1256 126.3355 123.5366 110.1052 126.3399 123.5528 118.9323 122.8699 118.1935 118.9354 122.8683 118.1917 124.641 116.2655 119.0935 124.6475 116.2674 119.0852 111.0311 112.0945 110.9322 107.7872 106.9534 107.8244 112.0987 110.9554 111.0089 107.7991 107.8149 106.9452 116.5136 121.667 121.8135 116.5113 121.6654 121.8173 120.2958 118.1247 121.5779 120.3034 118.125 121.57 121.7018 118.2655 119.9583 121.6933 118.2755 119.9565 125.6716 115.7348 118.5936 125.6782 115.7282 118.5936 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001 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 13 13 11 11 14 14 12 12 43 43 44 44 45 45 46 46 47 47 48 48 13 13 15 15 9 9 15 15 9 9 13 13 14 14 16 16 10 10 16 16 10 10 14 14 7 7 19 19 7 7 7 11 11 11 8 8 20 20 8 8 8 12 12 12 1 1 9 9 2 2 10 10 1 1 7 7 2 2 8 8 7 7 29 29 8 8 30 30 11 11 31 31 13 13 39 39 14 14 40 40 15 15 27 27 15 15 25 25 16 16 28 28 16 16 26 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 11 11 13 13 12 12 14 14 27 27 27 27 28 28 28 28 27 27 28 28 9 9 9 9 13 13 13 13 15 15 15 15 10 10 10 10 14 14 14 14 16 16 16 16 11 11 11 11 19 19 19 19 19 19 12 12 12 12 20 20 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 18 18 18 18 25 25 25 25 26 26 26 26 25 25 25 25 27 27 27 27 26 26 26 26 28 28 28 9 17 7 21 10 18 8 22 5 23 5 23 6 24 6 24 3 23 4 24 11 19 11 19 1 21 1 21 23 29 23 29 12 20 12 20 2 22 2 22 24 30 24 30 1 17 1 17 33 34 35 33 34 35 2 18 2 18 36 37 38 36 37 38 18 31 18 31 17 32 17 32 25 39 25 39 26 40 26 40 25 27 25 27 26 28 26 28 12 32 12 32 23 41 23 41 24 42 24 42 21 41 21 41 3 5 3 5 22 42 22 42 4 6 4 0.0591 -179.9086 -0.0727 179.3942 0.0772 -179.9365 -0.0726 179.402 2.9841 -177.1014 -167.6254 12.2891 2.9669 -177.058 -167.6392 12.336 2.3789 -177.5334 2.4085 -177.566 -0.0219 179.8773 -180.0108 -0.1116 0.0601 -179.4247 -179.949 0.5662 -179.9091 0.8558 0.1031 -179.132 0.0056 179.7117 179.9773 -0.3166 0.043 -179.4492 -179.9338 0.574 -179.8757 0.914 0.0933 -179.117 -0.0229 179.9385 -179.92 0.0414 60.4353 -178.9472 -58.3513 -119.6864 0.9311 121.5271 -0.0514 179.9649 -179.7514 0.2649 178.6641 -60.7531 58.0238 -1.6905 118.8922 -122.3309 0.2 -179.8346 -179.7593 0.206 0.1525 -179.8331 -179.8646 0.1497 -179.9801 -0.8538 -0.5806 178.5457 -179.9872 -0.8633 -0.5792 178.5447 -0.7075 179.7471 178.5636 -0.9818 -0.7045 179.7535 178.5429 -0.9991 -179.9816 0.0037 0.054 -179.9607 -0.0542 176.8063 -179.1791 -2.3187 -0.0628 176.7899 -179.1853 -2.3326 0.6982 -176.1101 -179.7725 3.4192 -157.9789 21.942 22.4819 -157.5972 0.7048 -176.096 -179.7693 3.4299 -157.9701 22.0069 22.494 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 352.26099999999974 AuxInfo=1/0/N:19,20,25,26,21,22,17,18,15,16,9,10,23,24,7,8,11,12,13,14,27,28,5,3,6,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,25)(24,26)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,25.2/rA:48OONNN2N2C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s1s9;s2s10;s1s7;s2s8;s7;s8;s11;s12s17;s9;s10;s13;s14;s15;s16;s21s23;s22s24;s3s5s23;s4s6s24;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;s25;s26;s3;s3;s4;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.215363 0.000000 6.415347 11.387312 0.000000 11.387803 6.415380 17.732751 0.000000 6.284676 10.640652 2.336889 17.054448 0.000000 10.641455 6.284657 17.055259 2.336967 16.679043 0.000000 2.259236 6.546271 4.897768 12.945506 4.206012 12.480807 0.000000 6.546720 2.259074 12.945765 4.897964 12.480548 4.206166 8.288945 0.000000 2.249902 5.304914 6.283243 11.719034 5.335752 11.411746 1.419792 7.206483 0.000000 5.305609 2.249949 11.719719 6.283450 11.412042 5.335864 7.206918 1.419831 6.260828 0.000000 1.358516 4.362161 7.025266 10.730533 6.434420 10.246358 2.238285 6.051317 1.375627 4.998414 0.000000 4.420871 1.329008 10.788760 6.967032 10.301702 6.379357 6.107540 2.181805 5.050749 1.340686 3.870046 0.000000 1.362789 6.449399 5.057896 12.708400 4.994491 12.001559 1.391120 7.891586 2.241395 6.666094 2.185689 5.746066 0.000000 6.449636 1.362837 12.708141 5.057884 12.000845 4.994424 7.891278 1.390996 6.665471 2.241522 5.687557 2.131751 7.726955 0.000000 3.569280 7.892341 3.746462 14.303905 2.801044 13.880731 1.405693 9.684861 2.617001 8.612387 3.635214 7.504505 2.404080 9.246465 0.000000 7.893160 3.569349 14.304610 3.746414 13.880798 2.800931 9.685187 1.405958 8.612218 2.617252 7.448964 3.579894 9.247164 2.404083 11.083463 0.000000 2.421310 2.947008 8.440557 9.323645 7.784929 8.914009 3.624513 4.708045 2.504946 3.778342 1.415298 2.546119 3.539119 4.274802 5.000422 6.113234 0.000000 2.947465 2.421316 9.324030 8.440568 8.914366 7.784857 4.708558 3.624302 3.778659 2.504777 2.494016 1.473543 4.275193 3.539141 6.113477 5.000473 1.377029 0.000000 3.681652 5.411344 7.041615 11.698134 5.634910 11.685550 2.585970 7.542120 1.477533 6.829126 2.556464 5.518245 3.680061 6.748208 3.308735 8.926789 3.135103 4.511777 0.000000 5.412546 3.681659 11.699704 7.041765 11.686667 5.634983 7.543190 2.585989 6.829618 1.477466 5.474883 2.546602 6.749473 3.680098 8.927685 3.308925 4.511641 3.134968 7.644781 0.000000 2.452380 7.667645 4.266861 13.792949 4.837585 12.921006 2.460046 8.917553 3.591242 7.610901 3.538255 6.838002 1.393741 8.895000 2.845241 10.225473 4.827630 5.371482 4.977765 7.462351 0.000000 7.667609 2.452337 13.792148 4.266945 12.919664 4.837639 8.916794 2.460052 7.609875 3.591378 6.779363 3.487280 8.894646 1.393710 10.224250 2.845285 5.370957 4.827590 7.460575 4.977824 10.119933 0.000000 4.096449 8.921326 2.483232 15.291301 2.403063 14.700502 2.414839 10.549419 3.809175 9.373431 4.564244 8.376945 2.742835 10.251749 1.401677 11.926080 5.977865 6.927286 4.683421 9.490537 2.435736 11.315511 0.000000 8.921829 4.096425 15.291443 2.483272 14.699957 2.403106 10.549289 2.414995 9.372865 3.809348 8.319236 4.506049 10.252056 2.742758 11.925557 1.401630 6.926875 5.977827 9.489174 4.683542 11.316325 2.435745 12.866030 0.000000 3.668987 8.821987 2.869074 15.056372 3.663932 14.261863 2.796956 10.209238 4.178784 8.935215 4.524295 8.089363 2.372592 10.095275 2.436558 11.540982 5.905216 6.615852 5.357720 8.845060 1.397985 11.266733 1.397172 12.590297 0.000000 8.822218 3.669005 15.055922 2.869123 14.260761 3.664021 10.208720 2.797120 8.934361 4.179018 8.030680 4.467967 10.095215 2.372587 11.540000 2.436620 6.615417 5.905239 8.843388 5.357885 11.267104 1.398019 12.589789 1.397216 12.465169 0.000000 5.550763 10.292934 1.393303 16.686118 1.320859 16.140292 3.747039 11.977536 5.070630 10.818518 5.958170 9.800310 4.197864 11.635393 2.466395 13.360077 7.362934 8.360282 5.709285 10.944756 3.758108 12.658330 1.455073 14.275723 2.464965 13.955644 0.000000 10.293497 5.550716 16.686403 1.393374 16.139805 1.320903 11.977455 3.747164 10.817962 5.070748 9.742964 5.900380 11.635783 4.197767 13.359608 2.466259 8.359853 7.362855 10.943363 5.709356 12.659283 3.758124 14.275822 1.455052 13.956298 2.464995 15.693729 0.000000 4.415801 8.225719 4.101366 14.626548 2.500318 14.365959 2.156726 10.160953 2.954790 9.187790 4.201037 8.001720 3.387458 9.588092 1.085492 11.566539 5.457002 6.688215 3.137594 9.639835 3.930659 10.455234 2.180168 12.310645 3.429010 11.810055 2.712156 13.759510 0.000000 8.226665 4.415783 14.627635 4.101411 14.366364 2.500288 10.161490 2.156871 9.187757 2.954900 7.948850 4.151453 9.588997 3.387393 11.566807 1.085470 6.687931 5.456937 9.639087 3.137699 10.456732 3.930680 12.311480 2.180205 11.811360 3.429102 13.760323 2.712127 12.127859 0.000000 3.372445 2.626192 8.983070 9.010801 8.060842 8.877137 4.085977 4.725237 2.745930 4.090444 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4.208356 4.722895 2.856973 4.134631 2.156815 2.737281 4.424696 3.937616 5.494339 6.112314 1.095205 2.137874 3.003499 5.216218 5.784774 4.816397 6.642764 6.722949 6.753222 6.168866 7.979517 8.222346 5.814720 6.893304 0.000000 2.539558 3.431020 8.964242 9.065684 8.885852 8.215442 4.721936 4.208141 4.134114 2.856718 2.736764 2.157163 3.936247 4.424806 6.111271 5.494214 2.137772 1.095190 5.216363 3.002539 4.815059 5.784826 6.721827 6.642627 6.167515 6.753292 8.221234 7.979373 6.892305 5.814622 3.104409 0.000000 4.392251 6.183446 6.830088 12.390640 5.462311 12.548830 2.970773 8.396945 2.162795 7.739293 3.316710 6.360107 4.203629 7.531387 3.366603 9.774451 4.024389 5.373915 1.106599 8.622226 5.395243 8.179183 4.745065 10.301625 5.589170 9.579860 5.605957 11.796400 3.042044 10.557389 3.734180 5.915906 0.000000 4.157794 4.685032 8.078773 10.879658 6.746881 11.041471 3.536420 6.965393 2.172842 6.445092 2.769577 5.047516 4.468399 6.010485 4.389886 8.323778 2.920748 4.270936 1.102450 7.484108 5.832931 6.606763 5.763133 8.781921 6.356050 8.017097 6.829698 10.278528 4.293959 9.159474 2.310608 5.029850 1.784746 0.000000 4.394330 6.209745 6.927227 12.487173 5.291492 12.512620 2.956211 8.419827 2.161312 7.758464 3.324873 6.380560 4.195113 7.557740 3.341421 9.797698 4.041639 5.390107 1.106281 8.635723 5.378931 8.205736 4.721138 10.327944 5.566278 9.606245 5.579747 11.823361 3.003301 10.576287 3.757594 5.927363 1.778304 1.784911 0.000000 4.682345 4.157183 10.875168 8.076520 11.040377 6.750244 6.963160 3.536357 6.443659 2.172831 5.046053 2.769578 6.007567 4.468314 8.321381 4.390166 4.270177 2.920068 7.483691 1.102447 6.603586 5.832963 8.779154 5.763320 8.013931 6.356306 10.275734 6.829991 9.157335 4.294599 5.029475 2.309579 8.171465 7.185436 8.187077 0.000000 6.174040 4.386967 12.448725 6.961670 12.473564 5.329950 8.384358 2.971550 7.726740 2.161670 6.349162 3.311389 7.520361 4.201040 9.761107 3.371863 5.364038 4.016562 8.608333 1.106448 8.166729 5.389535 10.289440 4.749853 9.566744 5.586657 11.784441 5.614746 10.540742 3.043149 5.905786 3.727622 9.384927 8.158697 9.225450 1.784755 0.000000 6.214000 4.398530 12.425768 6.799983 12.580684 5.422987 8.428201 2.955553 7.768513 2.162331 6.388694 3.329838 7.563000 4.197649 9.806450 3.337203 5.398686 4.048125 8.649398 1.106435 8.211442 5.384810 10.334621 4.717371 9.612645 5.569583 11.829796 5.572384 10.588770 3.003582 5.937164 3.762096 9.255387 8.200529 9.434921 1.784925 1.778211 0.000000 2.812571 7.855936 4.969531 13.758380 5.855150 12.787273 3.481420 8.903941 4.488453 7.516616 4.163519 6.797880 2.181261 9.039883 3.979504 10.153360 5.259553 5.431962 5.952310 7.223447 1.093100 10.337299 3.480955 11.339603 2.196031 11.411631 4.752527 12.651718 5.072339 10.342744 6.241139 4.699360 6.337891 6.623994 6.318536 6.175786 7.749260 7.796864 0.000000 7.856306 2.812667 13.760120 4.969331 12.789046 5.854915 8.905496 3.481478 7.518394 4.488303 6.798479 4.163027 9.040431 2.181201 10.155108 3.979482 5.432715 5.259689 7.226686 5.952166 10.337672 1.093095 11.341067 3.480919 11.412354 2.196082 12.653442 4.752468 10.344885 5.072318 4.700594 6.241122 7.765236 6.178985 7.788377 6.623984 6.324672 6.331441 10.603894 0.000000 4.643858 9.810705 2.604436 15.983635 4.036734 15.153076 3.914386 11.147325 5.330920 9.818798 5.642751 8.938138 3.383824 11.100304 3.456578 12.456490 6.993602 7.512750 6.509868 9.664571 2.160157 12.311725 2.193146 13.567681 1.095756 13.492119 2.783445 14.936321 4.341474 12.729212 7.793538 6.962650 6.656785 7.450148 6.616936 8.642155 10.198951 10.254888 2.509366 12.423128 0.000000 9.810854 4.644083 15.985010 2.604125 15.154717 4.036229 11.148726 3.914620 9.820574 5.331033 8.938796 5.642565 11.100585 3.383838 12.458068 3.456609 7.513700 6.993967 9.667925 6.510133 12.311702 2.160283 13.568862 2.193131 13.492449 1.095759 14.937771 2.783255 12.731263 4.341435 6.964143 7.793662 10.222463 8.645364 10.239313 7.450730 6.637760 6.636296 12.422636 2.509613 14.449963 0.000000 7.468400 12.341748 1.017724 18.721050 2.687134 18.163473 5.801484 14.007846 7.175793 12.791575 8.027499 11.729171 6.068251 13.716096 4.566806 15.380290 9.460971 10.301591 7.800649 12.854215 5.306280 14.778363 3.398385 16.359541 3.900693 16.072898 2.103709 17.796074 4.693672 15.785516 9.998021 9.976862 7.575995 8.893543 7.657707 11.890577 13.459068 13.442947 5.947569 14.683834 3.516700 16.937726 0.000000 6.211813 11.237103 1.017409 17.501032 3.319155 16.844697 4.921069 12.745081 6.346972 11.472325 6.969368 10.498421 4.860995 12.573505 3.971035 14.086148 8.375634 9.069615 7.236602 11.424293 3.917703 13.711039 2.638418 15.132465 2.606061 14.951518 2.117596 16.534883 4.469846 14.423864 9.037400 8.637198 7.084017 8.277253 7.298279 10.429019 12.050753 11.952121 4.431926 13.717532 2.100701 15.866524 1.743532 0.000000 12.340923 7.468153 18.721040 1.017724 18.163875 2.687265 14.008150 5.801542 12.792431 7.175837 11.729078 8.027185 13.715283 6.067876 15.380702 4.566806 10.301954 9.461003 12.856500 7.801423 14.777138 5.305910 16.359468 3.398305 16.071949 3.900307 17.796216 2.103722 15.786401 4.693773 9.977742 9.997826 13.407767 11.894855 13.497774 8.891799 7.694295 7.543948 14.682115 5.947216 16.936340 3.516103 19.709956 18.473501 0.000000 11.236101 6.211530 17.501135 1.017421 16.845211 3.319205 12.745352 4.920925 11.473113 6.346613 10.498094 6.968754 12.572597 4.860605 14.086606 3.970766 9.069711 8.375368 11.426425 7.237004 13.709758 3.917538 15.132455 2.638313 14.950584 2.605989 16.535148 2.117577 14.424832 4.469574 8.637880 9.036848 11.915742 10.435442 12.087986 8.272306 7.330232 7.058791 13.715734 4.431918 15.865188 2.100957 18.473610 17.295827 1.743549 0.000000 7.389558 11.721610 2.556641 18.178804 1.041104 17.847437 5.267877 13.638728 6.395678 12.573521 7.537557 11.361702 6.048595 13.125121 3.860273 15.046342 8.924980 9.993278 6.599586 12.898899 5.787284 14.033303 3.343009 15.871625 4.516761 15.395475 1.978842 17.352984 3.446709 15.593696 9.229572 9.909596 6.338351 7.691209 6.208944 12.049488 13.496848 13.589812 6.703115 13.778919 4.663575 16.160841 2.405198 3.553022 19.187397 17.854878 0.000000 11.720879 7.389449 18.178361 2.556720 17.847435 1.041106 13.638906 5.268091 12.574370 6.396098 11.361875 7.537633 13.124266 6.048378 15.046486 3.860470 9.993980 8.925345 12.901303 6.600485 14.031949 5.787029 15.871233 3.342990 15.394276 4.516465 17.352694 1.978808 15.594260 3.447037 9.910794 9.229716 13.557433 12.050984 13.536003 7.693959 6.248814 6.298718 13.777097 6.702838 16.159145 4.662974 19.186968 17.854328 2.405368 3.553100 18.885415 0.000000 0.7690947 0.0458856 0.0434321 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= 287 287 287 288 289 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 21736 NPrTT= 112276 LenC2= 15088 LenP2D= 46474. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 4.94D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 284 284 284 286 286 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1217.66784136147 -1217.83027574276 -0.162434381295 -1217.94853638240 -0.118260639634 -1215.12639744682 2.822138935573 -1217.65226996082 -2.525872514003 -1218.06401960347 -0.411749642647 -1218.14756560376 -0.083546000288 -1218.16065004976 -0.013084446002 -1218.16373679547 -0.003086745710 -1218.16401176976 -0.000274974287 -1218.16402408719 -0.000012317434 -1218.16386191733 0.000162169858 -1218.16387575237 -0.000013835036 -1218.16386573539 0.000010016982 -1218.16387786194 -0.000012126554 -1218.16387825930 -0.000000397353 -1218.16387826578 -0.000000006481 -1218.16387826590 -0.000000000121 -1218.16387826594 -0.000000000038 -1218.16387826594 -0.000000000007 -1218.16387827 20 1.214292502898e+03 -7.332805648386e+03 2.653035455304e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329686 IEndB= 329686 NGot= 939524096 MDV= 939313771 LenX= 939313771 LenY= 939210930 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.55186704e-02 -1.74494729e-02 3.98310000e-02 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 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 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016313680 0.049779164 0.001356917 0.003199347 -0.061209734 0.001566062 -0.003577024 0.016664688 0.000669326 0.003588613 -0.016545976 0.000667438 -0.013427813 -0.006465322 0.000063692 0.013410264 0.006410580 0.000069387 0.020142239 -0.009527497 -0.000559077 -0.028063585 0.009479370 -0.000656618 0.006218704 -0.019084249 -0.000393997 -0.032185090 0.034155461 -0.001123164 -0.021922555 -0.031852227 -0.000029480 0.113684056 0.038765080 0.000644202 0.019888319 0.031861304 0.000592020 -0.030537382 -0.038010989 0.000689248 -0.008041165 -0.008951106 -0.000136765 0.008853056 0.008261363 -0.000085489 -0.025428480 0.002428153 -0.000264092 -0.010803546 -0.004950309 -0.000398831 -0.002385568 -0.007788186 -0.000322652 0.003879942 0.007261230 -0.000264278 -0.005009501 0.002297903 0.000106397 0.004895511 -0.001503532 0.000062995 0.002991511 -0.006842836 0.000062727 -0.002983137 0.006307440 0.000069859 -0.010691899 0.020849658 0.000669770 0.010334015 -0.020673833 0.000657340 0.029536431 -0.018482864 -0.001283891 -0.029720112 0.018384534 -0.001284354 0.008759010 -0.002847742 -0.000182128 -0.008695415 0.002859404 -0.000187171 0.001675293 -0.006262548 -0.000103690 -0.001159584 0.005921132 -0.000080164 -0.004062031 -0.005234747 0.004397568 -0.004256045 -0.004930854 -0.004436412 0.004858524 -0.001747986 -0.000099996 0.004181582 0.004863320 -0.004342948 -0.004851581 0.001325137 -0.000095339 0.003973016 0.005158245 0.004295059 -0.002730950 0.005966377 0.000188380 0.002739622 -0.006021784 0.000193263 0.006189855 0.002675411 -0.000003685 -0.006237384 -0.002701599 0.000001121 0.000971900 -0.003010897 -0.000095534 -0.002483795 0.003991362 0.000164982 -0.000962632 0.003002600 -0.000095422 0.002506445 -0.004018882 0.000166376 0.013168145 -0.009719633 -0.000413404 -0.013115444 0.009716416 -0.000415545 0.113684056 0.016125714 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1218.20811198184 -1218.20812331195 -0.000011330117 -1218.20802149710 0.000101814852 -1218.20802636056 -0.000004863462 -1218.20802187105 0.000004489513 -1218.20803412176 -0.000012250707 -1218.20803435138 -0.000000229619 -1218.20803436130 -0.000000009927 -1218.20803436176 -0.000000000459 -1218.20803436190 -0.000000000135 -1218.20803436192 -0.000000000022 -1218.20803436 11 1.212283305554e+03 -7.268007012333e+03 2.622160058803e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329686 IEndB= 329686 NGot= 939524096 MDV= 939313771 LenX= 939313771 LenY= 939210930 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.678862 0.701142 0.701717 0.704793 0.728469 0.746641 0.756596 0.757248 0.784881 0.788185 0.791109 0.801578 0.810737 0.814446 0.825763 0.859158 0.868552 0.897364 0.897419 0.907620 0.919740 0.919976 0.942749 0.945614 0.956204 0.958473 0.962179 0.968260 0.974181 0.982937 1.008681 1.017552 1.024116 1.038285 1.062345 1.065299 1.066624 1.072625 1.075040 1.076229 1.084295 1.098000 1.104650 1.113927 1.120014 1.128549 1.143468 1.155874 1.201121 1.202303 1.207458 1.210033 1.263616 1.275483 1.277777 1.302748 1.307806 1.312225 1.352097 1.362469 1.400539 1.428750 1.441189 1.443362 1.473048 1.473992 1.768863 1.791866 22.266391 22.371415 22.466380 22.484561 22.515706 22.519762 22.562878 22.576207 22.593660 22.600703 22.615901 22.623607 22.634840 22.653791 22.678887 22.727696 22.731107 22.757854 22.773238 22.774418 22.811851 22.818955 31.442696 31.443136 31.550881 31.550917 41.538439 41.545572 29.115863 29.115887 22.046758 22.046758 22.047898 22.047898 15.957484 15.957697 15.953703 15.954486 15.952907 15.953228 15.953671 15.953758 15.954332 15.954454 15.952496 15.951238 15.951297 15.954987 15.955363 15.954870 15.954862 15.954849 15.953215 15.953250 15.956064 15.956064 2.466135 2.469743 1.854198 1.854226 1.620719 1.631354 1.998909 1.999670 1.684563 1.649478 1.572563 1.743652 1.715949 1.638071 1.612710 1.574634 1.560509 1.514729 1.736898 1.653727 1.594266 1.600436 1.557651 1.692584 1.457075 1.487654 1.398604 1.476262 1.458995 1.453055 1.493831 1.446877 1.550837 1.478247 1.462953 1.439609 1.247375 1.244331 1.274246 1.235755 1.526804 1.452690 1.492426 1.481716 1.110615 1.128340 1.311472 1.385685 1.192557 1.241686 1.547211 1.869635 1.551340 1.732236 1.530354 1.164044 1.328429 1.717465 1.760938 1.483048 1.268424 1.140924 1.340978 1.604128 1.521640 1.774228 1.774261 1.687198 1.687950 1.314815 1.470380 1.642860 1.669918 1.550624 1.508614 1.880945 1.900077 1.804392 1.497681 1.374648 1.624706 1.981553 1.532582 1.534794 1.161772 1.251757 1.463964 1.494747 1.431794 1.683990 1.667340 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2.251813 2.679094 2.699724 2.593291 2.496611 2.692931 2.258303 2.408902 2.223971 2.656648 2.640692 2.928996 2.654567 3.006317 3.141087 3.127549 2.994757 2.870462 2.974962 2.997996 2.924417 2.826597 2.928742 2.855181 2.709592 2.831206 2.920420 2.755778 2.531624 2.723520 2.687496 2.656500 2.707789 2.635050 2.848286 2.884621 2.918719 2.883725 2.915484 2.840387 2.843324 2.897187 2.632677 2.614036 3.108253 2.987687 3.187365 3.032921 2.599073 3.045226 3.313332 3.135078 2.813557 2.841827 3.052110 2.928978 2.890285 2.949941 3.737619 3.725344 5.473348 5.467918 57.411061 57.410358 57.410299 57.411975 57.411406 57.410832 57.411452 57.410820 57.407246 57.405154 57.398605 57.393726 57.389974 57.393644 57.393392 57.400068 57.399939 57.393939 57.390388 57.394036 57.385668 57.389964 80.073638 80.073743 80.068237 80.068234 105.841781 105.841988 1.212283305554D+03 PT26251.600S 2017-05-18T12:53:16.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 C C H H H H H H H H H H H H H H H H H H H H -0.229912 -0.204948 -0.687170 -0.687097 -0.374162 -0.373969 0.161088 0.145263 0.102732 0.125915 0.287910 0.260727 0.186095 0.172857 -0.562192 -0.565249 -0.368961 -0.381202 -0.812298 -0.810354 -0.398113 -0.395301 0.438062 0.438534 -0.359839 -0.361948 0.045614 0.044807 0.298754 0.298607 0.267556 0.263770 0.243241 0.243194 0.248023 0.244119 0.248529 0.244156 0.255830 0.255828 0.202982 0.202829 0.316445 0.305893 0.316434 0.305925 0.200454 0.200541 0.00000 -13.96087 -9.97666 -9.97665 -9.96405 -9.96404 -9.96316 -9.96315 -9.92084 -9.92079 -9.91799 -9.91799 -9.91632 -9.91599 -9.91599 -9.91593 -9.91593 -9.91589 -9.91555 -9.91554 -9.90639 -9.90638 -9.89986 -9.89984 -1.00802 -1.00773 -0.86515 -0.86515 -0.78516 -0.78481 -0.77141 -0.77134 -0.75695 -0.74623 -0.72548 -0.69347 -0.68443 -0.67843 -0.66460 -0.64429 -0.62668 -0.60217 -0.58470 -0.57850 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AuxInfo=1/0/N:19,20,25,26,21,22,17,18,15,16,9,10,23,24,7,8,11,12,13,14,27,28,5,3,6,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,25)(24,26)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,25.2/rA:48OONNN2N2C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s1s9;s2s10;s1s7;s2s8;s7;s8;s11;s12s17;s9;s10;s13;s14;s15;s16;s21s23;s22s24;s3s5s23;s4s6s24;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;s25;s26;s3;s3;s4;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000052598 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C22H20N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 352.26099999999974 0 1 AuxInfo=1/0/N:19,20,25,26,21,22,17,18,15,16,9,10,23,24,7,8,11,12,13,14,27,28,5,3,6,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,25)(24,26)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,25.2/rA:48OONNN2N2C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s1s9;s2s10;s1s7;s2s8;s7;s8;s11;s12s17;s9;s10;s13;s14;s15;s16;s21s23;s22s24;s3s5s23;s4s6s24;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;s25;s26;s3;s3;s4;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6644.inp" -scrdir="/scratch/" chk=000052598-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000052598 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 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 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000424 0.000081 0.053521 0.009725 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.187669e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2215.3555721279 320 752 320 98 98 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 48 48 48 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 0 352.26099999999974 AuxInfo=1/0/N:19,20,25,26,21,22,17,18,15,16,9,10,23,24,7,8,11,12,13,14,27,28,5,3,6,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,25)(24,26)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,25.2/rA:48OONNN2N2C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s1s9;s2s10;s1s7;s2s8;s7;s8;s11;s12s17;s9;s10;s13;s14;s15;s16;s21s23;s22s24;s3s5s23;s4s6s24;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;s25;s26;s3;s3;s4;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.178050 0.000000 6.462098 11.374807 0.000000 11.373936 6.461846 17.735383 0.000000 6.374582 10.697210 2.420865 17.156738 0.000000 10.696493 6.374464 17.156322 2.420930 16.809158 0.000000 2.321900 6.573650 4.869344 13.008649 4.239659 12.603914 0.000000 6.572802 2.321702 13.008355 4.869321 12.603731 4.239853 8.389503 0.000000 2.332145 5.330162 6.271797 11.783584 5.376681 11.540060 1.453587 7.315683 0.000000 5.328963 2.331709 11.782739 6.271694 11.539217 5.377070 7.315109 1.453489 6.393107 0.000000 1.438604 4.320212 7.061218 10.733176 6.505467 10.327128 2.288259 6.105807 1.398376 5.079721 0.000000 4.319868 1.437925 10.733314 7.060808 10.326949 6.505516 6.105903 2.288046 5.080150 1.398338 3.827587 0.000000 1.404880 6.456903 5.065082 12.740781 5.051506 12.098722 1.427421 7.962809 2.313023 6.733223 2.268075 5.695448 0.000000 6.456874 1.405013 12.741619 5.064709 12.099559 5.051291 7.963719 1.427399 6.734546 2.312958 5.695907 2.267846 7.779353 0.000000 3.642375 7.929013 3.711808 14.376865 2.838213 14.010902 1.413011 9.793742 2.640550 8.728105 3.688004 7.513113 2.447583 9.327393 0.000000 7.928133 3.642223 14.376452 3.711694 14.010759 2.838414 9.793760 1.413083 8.728754 2.640662 7.513077 3.687911 9.326435 2.447424 11.200212 0.000000 2.455857 2.885798 8.492713 9.303972 7.894022 8.960062 3.709039 4.731574 2.589248 3.831893 1.435566 2.493172 3.613459 4.260932 5.091428 6.144358 0.000000 2.885100 2.455919 9.303660 8.492655 8.959355 7.894364 4.731136 3.709111 3.831763 2.589202 2.492761 1.435945 4.260078 3.613804 6.143848 5.091591 1.379177 0.000000 3.793793 5.517075 7.000271 11.840020 5.650413 11.879833 2.632808 7.725532 1.503088 7.042269 2.602119 5.654296 3.771587 6.889263 3.325118 9.115491 3.275935 4.651161 0.000000 5.514679 3.793193 11.837736 7.000826 11.877422 5.651152 7.723647 2.632801 7.041163 1.503020 5.653005 2.601960 6.886632 3.771510 9.113452 3.325533 4.650569 3.275301 7.925767 0.000000 2.502034 7.679928 4.298821 13.823563 4.889037 13.021068 2.490272 8.989745 3.661813 7.671476 3.633200 6.779322 1.399046 8.951893 2.886552 10.305955 4.908648 5.356033 5.062030 7.589350 0.000000 7.680052 2.502162 13.824805 4.298545 13.022386 4.888814 8.990969 2.490402 7.673043 3.661779 6.779848 3.632866 8.952122 1.399002 10.307306 2.886535 5.356849 4.908903 7.592348 5.062059 10.181980 0.000000 4.182939 8.967311 2.458120 15.368436 2.427165 14.840649 2.435708 10.665459 3.857059 9.489315 4.648159 8.379581 2.789822 10.343146 1.414837 12.050417 6.083723 6.959299 4.719229 9.675230 2.483405 11.409573 0.000000 8.966667 4.182814 15.368504 2.458025 14.841025 2.427155 10.665855 2.435787 9.490268 3.857089 8.379678 4.647914 10.342495 2.789589 12.050862 1.414812 6.959866 6.083857 9.677664 4.719575 11.408544 2.483320 12.999786 0.000000 3.733407 8.848877 2.899088 15.105252 3.706639 14.377338 2.819761 10.298719 4.239624 9.015656 4.615435 8.053233 2.391990 10.167208 2.467233 11.638538 5.997958 6.618362 5.420922 8.990466 1.413674 11.343522 1.429835 12.699494 0.000000 8.848798 3.733519 15.106202 2.898823 14.378501 3.706392 10.299772 2.820003 9.017128 4.239732 8.053697 4.615230 10.167208 2.391936 11.639711 2.467309 6.619179 5.998262 8.993428 5.421222 11.343222 1.413689 12.700283 1.429839 12.556609 0.000000 5.681810 10.372200 1.400973 16.799344 1.319693 16.320401 3.798691 12.132962 5.135303 10.977479 6.070500 9.845081 4.290877 11.760470 2.501483 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2.856973 4.134631 2.156815 2.737281 4.424696 3.937616 5.494339 6.112314 1.095205 2.137874 3.003499 5.216219 5.784774 4.816397 6.642763 6.722949 6.753222 6.168866 7.979517 8.222346 5.814720 6.893304 0.000000 2.539558 3.431021 8.964242 9.065684 8.885852 8.215442 4.721936 4.208141 4.134114 2.856718 2.736763 2.157163 3.936247 4.424806 6.111271 5.494214 2.137771 1.095190 5.216363 3.002540 4.815059 5.784826 6.721827 6.642627 6.167515 6.753291 8.221234 7.979372 6.892305 5.814621 3.104409 0.000000 4.392250 6.183445 6.830089 12.390639 5.462312 12.548830 2.970773 8.396944 2.162794 7.739293 3.316710 6.360106 4.203629 7.531386 3.366603 9.774451 4.024388 5.373915 1.106598 8.622226 5.395243 8.179183 4.745065 10.301624 5.589171 9.579860 5.605958 11.796400 3.042044 10.557388 3.734179 5.915906 0.000000 4.157794 4.685032 8.078774 10.879659 6.746881 11.041472 3.536421 6.965393 2.172842 6.445093 2.769578 5.047516 4.468400 6.010485 4.389886 8.323779 2.920748 4.270937 1.102451 7.484109 5.832931 6.606763 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1.093094 11.341067 3.480918 11.412355 2.196081 12.653442 4.752468 10.344885 5.072318 4.700594 6.241121 7.765236 6.178985 7.788377 6.623984 6.324672 6.331441 10.603894 0.000000 4.643858 9.810705 2.604436 15.983636 4.036734 15.153076 3.914386 11.147325 5.330920 9.818799 5.642750 8.938138 3.383824 11.100304 3.456578 12.456490 6.993602 7.512751 6.509868 9.664572 2.160157 12.311725 2.193145 13.567680 1.095756 13.492119 2.783444 14.936321 4.341474 12.729212 7.793538 6.962651 6.656785 7.450149 6.616937 8.642155 10.198952 10.254888 2.509366 12.423128 0.000000 9.810854 4.644083 15.985011 2.604124 15.154717 4.036229 11.148726 3.914620 9.820574 5.331033 8.938796 5.642565 11.100585 3.383838 12.458068 3.456609 7.513700 6.993967 9.667925 6.510133 12.311702 2.160283 13.568862 2.193131 13.492450 1.095759 14.937771 2.783254 12.731263 4.341435 6.964144 7.793662 10.222463 8.645365 10.239313 7.450730 6.637761 6.636296 12.422636 2.509613 14.449963 0.000000 7.468400 12.341749 1.017724 18.721050 2.687135 18.163474 5.801483 14.007846 7.175793 12.791576 8.027499 11.729171 6.068251 13.716096 4.566806 15.380290 9.460971 10.301592 7.800649 12.854215 5.306280 14.778363 3.398386 16.359541 3.900693 16.072898 2.103709 17.796074 4.693673 15.785515 9.998021 9.976862 7.575996 8.893544 7.657707 11.890577 13.459068 13.442948 5.947569 14.683834 3.516699 16.937726 0.000000 6.211814 11.237104 1.017409 17.501032 3.319156 16.844697 4.921069 12.745081 6.346972 11.472326 6.969368 10.498421 4.860995 12.573505 3.971036 14.086148 8.375634 9.069616 7.236603 11.424294 3.917703 13.711039 2.638418 15.132465 2.606061 14.951517 2.117596 16.534883 4.469846 14.423864 9.037400 8.637198 7.084018 8.277253 7.298280 10.429019 12.050754 11.952121 4.431926 13.717532 2.100701 15.866524 1.743532 0.000000 12.340923 7.468153 18.721041 1.017724 18.163876 2.687264 14.008151 5.801542 12.792432 7.175837 11.729079 8.027186 13.715284 6.067877 15.380702 4.566806 10.301954 9.461003 12.856500 7.801423 14.777138 5.305911 16.359468 3.398306 16.071949 3.900307 17.796216 2.103722 15.786401 4.693774 9.977742 9.997826 13.407767 11.894855 13.497774 8.891800 7.694295 7.543948 14.682115 5.947216 16.936341 3.516103 19.709957 18.473502 0.000000 11.236100 6.211530 17.501135 1.017421 16.845211 3.319205 12.745352 4.920925 11.473113 6.346612 10.498094 6.968754 12.572597 4.860605 14.086606 3.970766 9.069711 8.375367 11.426425 7.237003 13.709757 3.917538 15.132454 2.638313 14.950584 2.605989 16.535148 2.117578 14.424832 4.469574 8.637880 9.036848 11.915741 10.435442 12.087986 8.272306 7.330232 7.058790 13.715734 4.431917 15.865188 2.100957 18.473610 17.295827 1.743550 0.000000 7.389558 11.721611 2.556641 18.178804 1.041104 17.847437 5.267877 13.638729 6.395678 12.573521 7.537556 11.361702 6.048595 13.125121 3.860274 15.046342 8.924980 9.993278 6.599586 12.898900 5.787284 14.033303 3.343009 15.871625 4.516761 15.395475 1.978842 17.352984 3.446709 15.593695 9.229572 9.909596 6.338352 7.691209 6.208944 12.049488 13.496849 13.589813 6.703115 13.778919 4.663575 16.160842 2.405199 3.553022 19.187398 17.854878 0.000000 11.720879 7.389449 18.178361 2.556720 17.847435 1.041105 13.638907 5.268091 12.574370 6.396098 11.361875 7.537633 13.124266 6.048378 15.046485 3.860470 9.993980 8.925345 12.901303 6.600484 14.031949 5.787029 15.871232 3.342990 15.394276 4.516465 17.352694 1.978808 15.594260 3.447037 9.910794 9.229716 13.557432 12.050984 13.536003 7.693959 6.248813 6.298717 13.777097 6.702838 16.159145 4.662973 19.186968 17.854328 2.405368 3.553099 18.885415 0.000000 C22H20N4O2 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 0 352.26099999999974 AuxInfo=1/0/N:19,20,25,26,21,22,17,18,15,16,9,10,23,24,7,8,11,12,13,14,27,28,5,3,6,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,25)(24,26)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,25.2/rA:48OONNN2N2C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s1s9;s2s10;s1s7;s2s8;s7;s8;s11;s12s17;s9;s10;s13;s14;s15;s16;s21s23;s22s24;s3s5s23;s4s6s24;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;s25;s26;s3;s3;s4;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7690946 0.0458856 0.0434321 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= 21736 NPrTT= 112276 LenC2= 15088 LenP2D= 46474. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 4.94D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 284 284 284 286 286 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1217.74701002829 -1217.89658700243 -0.149576974133 -1217.99813035706 -0.101543354635 -1216.05610684485 1.942023512212 -1217.94133529708 -1.885228452232 -1218.17975844492 -0.238423147843 -1218.20505129944 -0.025292854514 -1218.20767844843 -0.002627148990 -1218.20801585495 -0.000337406523 -1218.20816408991 -0.000148234962 -1218.20817146529 -0.000007375372 -1218.20801801043 0.000153454857 -1218.20803095620 -0.000012945774 -1218.20802079519 0.000010161008 -1218.20803201845 -0.000011223259 -1218.20803247117 -0.000000452717 -1218.20803247305 -0.000000001882 -1218.20803247339 -0.000000000341 -1218.20803247347 -0.000000000078 -1218.20803247 19 1.212283315933e+03 -7.268006976378e+03 2.622160055844e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 330214 IEndB= 330214 NGot= 939524096 MDV= 939313243 LenX= 939313243 LenY= 939210402 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523292 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= 570000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.18D-14 1.00D-09 XBig12= 3.34D+03 5.30D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.18D-14 1.00D-09 XBig12= 6.57D+02 3.61D+00. 144 vectors produced by pass 2 Test12= 2.18D-14 1.00D-09 XBig12= 2.69D+00 1.16D-01. 144 vectors produced by pass 3 Test12= 2.18D-14 1.00D-09 XBig12= 1.84D-03 2.42D-03. 108 vectors produced by pass 4 Test12= 2.18D-14 1.00D-09 XBig12= 4.28D-07 4.57D-05. 17 vectors produced by pass 5 Test12= 2.18D-14 1.00D-09 XBig12= 3.37D-11 4.16D-07. 2 vectors produced by pass 6 Test12= 2.18D-14 1.00D-09 XBig12= 4.94D-15 4.17D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 703 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 399.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 792.062 -25.723 282.419 -0.043 0.052 123.202 1406.318 -147.015 658.714 -0.135 0.075 199.549 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6285.100S 2017-05-18T13:19:47.000+02:00 -18.81977 -18.81975 -14.01553 -14.01552 -13.96088 -13.96087 -9.97666 -9.97665 -9.96405 -9.96404 -9.96316 -9.96315 -9.92084 -9.92079 -9.91799 -9.91799 -9.91632 -9.91599 -9.91599 -9.91593 -9.91593 -9.91589 -9.91555 -9.91554 -9.90639 -9.90638 -9.89986 -9.89984 -1.00802 -1.00773 -0.86515 -0.86515 -0.78516 -0.78481 -0.77141 -0.77134 -0.75695 -0.74623 -0.72548 -0.69347 -0.68443 -0.67843 -0.66460 -0.64429 -0.62668 -0.60217 -0.58470 -0.57850 -0.55030 -0.53081 -0.52392 -0.52333 -0.51115 -0.50508 -0.48834 -0.48679 -0.47285 -0.46357 -0.44774 -0.44684 -0.43110 -0.42506 -0.41710 -0.40853 -0.40546 -0.40257 -0.39467 -0.39266 -0.38910 -0.37397 -0.36729 -0.36647 -0.36534 -0.36511 -0.36082 -0.34939 -0.34309 -0.34176 -0.33590 -0.32967 -0.32867 -0.32456 -0.32217 -0.30953 -0.30031 -0.29612 -0.29383 -0.27657 -0.25890 -0.25016 -0.22360 -0.21608 -0.21105 -0.20460 -0.20459 -0.19342 -0.19299 -0.17173 -0.09305 -0.05351 -0.05330 -0.04227 -0.01972 0.01706 0.03160 0.04017 0.04802 0.04966 0.06293 0.06328 0.06776 0.08498 0.08881 0.09140 0.09172 0.10330 0.10466 0.11202 0.11279 0.12566 0.12790 0.12920 0.14177 0.14253 0.14441 0.14479 0.15732 0.15941 0.16474 0.16605 0.17527 0.18161 0.18454 0.18648 0.19355 0.19537 0.19927 0.20357 0.20641 0.21485 0.22266 0.22736 0.23349 0.23655 0.24132 0.24274 0.24898 0.24928 0.26701 0.27227 0.27443 0.27492 0.27741 0.28219 0.29136 0.29261 0.29512 0.29977 0.30159 0.31139 0.31411 0.32801 0.33258 0.33505 0.33789 0.34326 0.34360 0.34725 0.34999 0.35080 0.35440 0.36325 0.36943 0.37118 0.37819 0.37963 0.38383 0.38612 0.39002 0.39299 0.40009 0.40083 0.40746 0.40980 0.41484 0.41488 0.41600 0.42043 0.42082 0.42207 0.42505 0.43147 0.43250 0.43510 0.44732 0.44944 0.45036 0.46647 0.48157 0.48575 0.49300 0.49745 0.50442 0.50992 0.51742 0.52408 0.52806 0.53797 0.54336 0.54975 0.55878 0.56904 0.58135 0.59007 0.59153 0.59932 0.60393 0.61128 0.61984 0.62838 0.63214 0.63439 0.65495 0.67015 0.67886 0.70114 0.70172 0.70479 0.72847 0.74664 0.75660 0.75725 0.78488 0.78818 0.79111 0.80158 0.81074 0.81445 0.82576 0.85916 0.86855 0.89736 0.89742 0.90762 0.91974 0.91998 0.94275 0.94561 0.95620 0.95847 0.96218 0.96826 0.97418 0.98294 1.00868 1.01755 1.02412 1.03829 1.06235 1.06530 1.06663 1.07262 1.07504 1.07623 1.08429 1.09800 1.10465 1.11393 1.12001 1.12855 1.14347 1.15587 1.20112 1.20230 1.20746 1.21003 1.26362 1.27548 1.27778 1.30275 1.30781 1.31222 1.35210 1.36247 1.40054 1.42875 1.44119 1.44336 1.47305 1.47399 1.76886 1.79187 22.26639 22.37142 22.46638 22.48456 22.51571 22.51976 22.56288 22.57621 22.59366 22.60070 22.61590 22.62361 22.63484 22.65379 22.67889 22.72770 22.73111 22.75785 22.77324 22.77442 22.81185 22.81896 31.44270 31.44314 31.55088 31.55092 41.53844 41.54557 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 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 C C H H H H H H H H H H H H H H H H H H H H -0.287445 -0.287220 -0.656754 -0.656740 -0.374964 -0.374891 0.185895 0.185887 0.120735 0.120699 0.269986 0.269793 0.189322 0.189249 -0.539676 -0.539754 -0.365761 -0.365608 -0.795329 -0.795245 -0.380762 -0.380673 0.374558 0.374624 -0.372292 -0.372492 0.043566 0.043489 0.294665 0.294648 0.260908 0.260894 0.240916 0.231849 0.244881 0.231798 0.245239 0.240495 0.250935 0.250953 0.226638 0.226757 0.312139 0.315131 0.312133 0.315142 0.210840 0.210842 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 C C -0.287445 -0.287220 -0.029484 -0.029466 -0.164124 -0.164049 0.185895 0.185887 0.120735 0.120699 0.269986 0.269793 0.189322 0.189249 -0.245011 -0.245106 -0.104853 -0.104714 -0.077682 -0.077714 -0.129827 -0.129720 0.374558 0.374624 -0.145654 -0.145734 0.043566 0.043489 0.00000 1.87599992e-04 6.62054700e-04 1.21232536e+00 7.92062495e+02 -2.57232299e+01 2.82418629e+02 -4.30716519e-02 5.22579086e-02 1.23201653e+02 -0.0013 0.0008 0.0012 3.3005 3.6644 9.2962 18.2931 26.4194 28.6915 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.2929 26.4091 28.6863 46.4580 58.5633 59.6673 92.7989 96.6281 98.1760 109.4158 135.0457 137.8185 153.8842 158.6934 162.3760 190.9597 220.1870 225.3460 247.9864 261.0042 316.6407 322.7767 328.4794 353.0055 361.6995 370.4070 385.6649 428.4612 429.2369 440.3614 452.0280 452.2674 456.5927 470.8502 482.1838 515.4687 522.5437 545.9475 550.2036 565.7475 574.5468 582.3247 584.6644 629.5765 640.4557 643.3337 670.7274 695.3145 703.1334 705.4194 729.3172 756.1681 756.3776 757.8340 772.4120 806.8699 806.9167 824.6318 825.0675 845.9320 860.8148 869.2331 902.9281 906.0110 936.2403 936.3198 943.5234 943.6420 960.5941 1032.5272 1037.9069 1037.9793 1041.6035 1042.3784 1049.5766 1055.9597 1060.0101 1072.5732 1074.9422 1119.4505 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