Gaussian 09 GINC-KIMIK2031 CBGUSER 000131262 EM64L-G09RevD.01 16-Jul-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 316.2288999999998 0 1 AuxInfo=1/0/N:25,23,24,21,22,19,17,7,8,9,10,11,12,15,18,20,14,16,13,6,4,5,3,1,2/E:(2,3)(4,5)(8,9)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,15.3,16.3,17.3,18.3,19.3,20.1,21.2,22.2/rA:47OONN2N2N1CCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s3;s3;s3;s1s7;s1s8;s2s9;s2;;s14;s4s13;s13;s14s16;s14s17;s15;s20;s20;s21;s22;s23s24;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s17;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19139.inp" -scrdir="/scratch/" chk=000131262.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 000131262 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 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 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 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 5 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 10 11 12 13 7 8 9 5 16 6 10 26 27 11 28 29 12 30 31 32 33 34 35 36 37 16 17 15 18 19 20 38 39 18 19 40 41 42 21 22 23 43 24 44 25 45 25 46 47 1.4279 1.428 1.4216 1.3705 1.4695 1.4695 1.4614 1.2499 1.3999 1.1413 1.526 1.0931 1.0977 1.526 1.096 1.0977 1.5203 1.0971 1.0974 1.0968 1.0949 1.0948 1.0969 1.0973 1.0959 1.3909 1.3911 1.4912 1.3949 1.3947 1.5156 1.0991 1.0991 1.395 1.3948 1.0863 1.0877 1.0867 1.3831 1.3831 1.3949 1.086 1.395 1.086 1.3947 1.0861 1.395 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 12 7 7 8 5 3 3 3 10 10 26 3 3 3 11 11 28 3 3 3 12 12 30 1 1 1 7 7 32 1 1 1 8 8 34 2 2 2 9 9 36 2 2 16 15 15 18 14 14 14 20 20 38 4 4 13 13 13 19 14 14 16 14 14 17 15 15 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 2 3 3 3 4 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 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 13 8 9 9 16 10 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 7 32 33 32 33 33 8 34 35 34 35 35 9 36 37 36 37 37 16 17 17 18 19 19 20 38 39 38 39 39 13 18 18 19 40 40 16 41 41 17 42 42 21 22 22 23 43 43 24 44 44 25 45 45 25 46 46 24 47 47 110.8173 116.7956 110.0358 110.797 110.8018 112.7742 109.8227 112.3659 110.4276 106.2492 109.4953 108.3636 109.8449 110.3466 110.2654 108.8771 109.3948 108.074 110.6767 111.7372 108.6771 109.8532 108.1337 107.6393 110.3754 109.4782 107.6425 111.728 109.9155 107.5763 110.393 107.695 109.4917 109.9051 111.6328 107.604 108.7453 107.6995 112.5994 108.1816 112.9132 106.4656 120.5028 118.9298 120.5673 120.0005 119.9987 120.0008 113.9267 109.9249 109.9359 109.39 109.3952 103.779 120.8415 119.4489 119.7096 119.7153 121.0593 119.2232 120.004 120.1861 119.8098 120.0029 120.7859 119.2112 119.1314 119.1412 121.7273 119.1361 121.4153 119.4486 119.1308 121.4237 119.4455 120.0037 120.0017 119.9947 120.0 120.0091 119.9909 120.0022 120.0046 119.9932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A85 A86 4 4 5 5 6 6 11 11 -1 -2 179.6864 estimate D2E/DX2|estimate D2E/DX2 180.2808 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 11 11 11 10 10 10 13 13 13 12 12 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 5 5 3 3 3 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 2 2 17 17 2 2 16 16 18 18 18 19 19 19 15 15 19 19 15 15 18 18 14 14 38 38 39 39 4 4 13 13 13 13 40 40 15 15 22 22 15 15 21 21 20 20 43 43 20 20 44 44 21 21 45 45 22 22 46 46 1 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 10 10 10 11 11 11 12 12 12 13 13 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 16 16 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 7 32 33 8 34 35 9 36 37 16 17 10 26 27 10 26 27 11 28 29 11 28 29 12 30 31 12 30 31 13 18 1 32 33 1 32 33 1 32 33 1 34 35 1 34 35 1 34 35 2 36 37 2 36 37 2 36 37 4 18 4 18 19 40 19 40 20 38 39 20 38 39 16 41 16 41 17 42 17 42 21 22 21 22 21 22 14 41 14 41 14 42 14 42 23 43 23 43 24 44 24 44 25 45 25 45 25 46 25 46 24 47 24 47 23 47 23 47 59.7744 -63.6095 179.7364 -59.7311 -179.7229 63.5538 -150.9195 92.0682 -25.0035 120.027 -60.0008 56.6472 174.6789 -64.2041 179.5262 -62.4421 58.6749 -56.6081 -176.6539 64.0286 -179.4843 60.4699 -58.8476 61.7687 -61.0001 -179.6288 -175.7972 61.434 -57.1947 90.066 -89.9975 -58.0303 64.0375 -176.6133 -179.7914 -57.7237 61.6255 63.3817 -174.5506 -55.2014 57.9421 176.5942 -64.0897 178.8772 -62.4707 56.8454 -63.2193 55.4328 174.7489 59.2655 175.9695 -66.4682 -176.8769 -60.1728 57.3895 -59.6664 57.0376 174.5999 -0.1052 179.9584 179.9231 -0.0134 -179.954 -0.5015 0.0182 179.4707 90.0496 -146.7774 -33.1387 -90.0087 33.1644 146.8031 179.9537 0.0772 0.012 -179.8646 -179.9489 0.129 -0.0071 -179.9292 90.0015 -90.0324 -33.4622 146.5039 -146.5165 33.4496 -179.9391 -0.0621 -0.0018 179.8752 -0.0079 179.9155 -179.4705 0.4529 179.9792 0.0212 0.014 -179.944 -179.9799 -0.0085 -0.0147 179.9567 -0.0016 179.994 179.9572 -0.0471 0.0029 -179.9936 -179.9691 0.0344 -0.0098 179.996 179.9946 0.0004 0.0091 -179.9967 -179.9944 -0.0001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 263 282 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 47 47 47 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= 18915 NPrTT= 96732 LenC2= 15358 LenP2D= 47231. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 4.38D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 263 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00190 0.00207 0.00378 0.00643 0.00738 0.00862 0.00999 0.01385 0.01599 0.01687 0.02015 0.02035 0.02118 0.02154 0.02158 0.02158 0.02159 0.02165 0.02172 0.02177 0.02189 0.02196 0.02226 0.02264 0.02282 0.02323 0.02621 0.02812 0.03427 0.04459 0.04683 0.04888 0.05035 0.05289 0.05397 0.05636 0.05735 0.05791 0.05926 0.06256 0.06369 0.06394 0.08485 0.08894 0.09010 0.09207 0.09402 0.09577 0.10396 0.10959 0.11110 0.11618 0.11690 0.12695 0.13252 0.13462 0.13675 0.13995 0.15849 0.15942 0.15969 0.16000 0.16003 0.16008 0.16030 0.16086 0.16198 0.16570 0.19328 0.20924 0.21337 0.21662 0.22006 0.22025 0.22274 0.22975 0.23647 0.23939 0.24236 0.24676 0.25149 0.25588 0.26042 0.28460 0.29950 0.30623 0.30823 0.31292 0.32632 0.33435 0.33777 0.33803 0.33928 0.33980 0.34018 0.34040 0.34075 0.34115 0.34197 0.34229 0.34273 0.34313 0.34511 0.34737 0.35093 0.35137 0.35231 0.35266 0.35272 0.35284 0.35295 0.35335 0.35539 0.36788 0.37357 0.40230 0.40538 0.42131 0.42487 0.42932 0.43069 0.43845 0.46372 0.46477 0.46604 0.46837 0.47121 0.47451 0.48593 0.50509 0.51825 0.75141 0.84694 1.32645 RFO step: Lambda=-9.47078046D-09. 1 2 0.00075756 0.00000036 0.00000010 0.00000001 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 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 2.77898 2.78789 2.78199 2.63766 2.79973 2.80471 2.78743 2.39067 2.69328 2.24142 2.90756 2.09261 2.11793 2.90402 2.08836 2.11511 2.89545 2.11554 2.08879 2.10028 2.08396 2.08295 2.09877 2.09783 2.09471 2.70048 2.67028 2.88813 2.66975 2.67848 2.88794 2.09464 2.09415 2.67279 2.66671 2.06780 2.06990 2.07021 2.67805 2.68285 2.67324 2.07393 2.66756 2.07258 2.67026 2.07120 2.67499 2.07134 2.07079 1.91321 2.07497 1.94264 1.98504 1.99339 2.17777 1.91623 1.91411 1.94593 1.90200 1.90471 1.88007 1.91218 1.89817 1.95283 1.90071 1.90246 1.89680 1.96679 1.96062 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0.00004 0.00001 0.00001 0.00002 -0.00012 -0.00003 -0.00003 -0.00008 0.00002 0.00001 0.00007 0.00008 0.00003 0.00004 0.00001 0.00004 0.00006 0.00002 0.00005 0.00006 0.00003 -0.00003 -0.00002 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 -0.00001 -0.00002 -0.00006 -0.00005 -0.00005 -0.00012 -0.00012 -0.00011 -0.00013 -0.00012 -0.00012 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00033 -0.00032 -0.00034 -0.00034 -0.00033 -0.00035 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00051 0.00043 0.00047 0.00039 0.00053 0.00046 0.00001 0.00000 0.00002 0.00001 0.00004 0.00002 0.00005 0.00003 -0.00007 -0.00008 0.00000 -0.00001 0.00007 0.00006 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00002 0.00003 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00009 0.00004 -0.00001 0.00004 0.00001 0.00000 -0.00006 0.00000 -0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00001 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-0.00001 -0.00002 0.00001 0.00092 0.00091 0.00087 -0.00083 -0.00088 -0.00010 -0.00015 -0.00015 -0.00014 -0.00019 -0.00019 0.00012 0.00012 0.00013 0.00020 0.00019 0.00020 0.00010 0.00024 0.00025 0.00008 0.00022 0.00022 0.00070 0.00062 0.00001 0.00004 -0.00001 0.00004 0.00007 0.00003 0.00005 0.00007 0.00003 -0.00006 -0.00004 -0.00007 -0.00005 -0.00003 -0.00006 -0.00004 -0.00002 -0.00005 -0.00003 -0.00005 0.00001 -0.00014 -0.00016 -0.00009 -0.00017 -0.00019 -0.00012 -0.00017 -0.00009 -0.00013 -0.00005 0.00006 0.00007 0.00001 0.00002 0.00010 0.00012 0.00006 0.00004 0.00007 0.00001 -0.00005 -0.00006 0.00000 0.00000 0.00001 0.00002 -0.00004 -0.00004 0.00008 0.00003 0.00005 0.00001 0.00013 0.00008 0.00012 0.00012 0.00004 0.00005 0.00004 0.00003 0.00002 0.00002 -0.00007 -0.00007 -0.00002 -0.00003 0.00004 0.00001 0.00000 -0.00003 0.00003 0.00003 0.00003 0.00004 0.00002 0.00003 0.00005 0.00006 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00003 -0.00003 -0.00004 2.77896 2.78790 2.78208 2.63770 2.79973 2.80475 2.78744 2.39067 2.69322 2.24142 2.90754 2.09262 2.11793 2.90399 2.08836 2.11509 2.89544 2.11554 2.08878 2.10028 2.08396 2.08295 2.09877 2.09782 2.09469 2.70048 2.67029 2.88809 2.66974 2.67849 2.88793 2.09465 2.09416 2.67281 2.66669 2.06780 2.06990 2.07021 2.67806 2.68284 2.67323 2.07393 2.66755 2.07258 2.67026 2.07120 2.67498 2.07134 2.07078 1.91319 2.07492 1.94267 1.98497 1.99339 2.17777 1.91626 1.91409 1.94593 1.90195 1.90474 1.88007 1.91221 1.89816 1.95280 1.90071 1.90246 1.89681 1.96678 1.96060 1.89918 1.88787 1.87931 1.86577 1.93945 1.91641 1.84258 1.90798 1.94062 1.91600 1.94006 1.84096 1.91663 1.94170 1.90727 1.91640 1.86272 1.90886 1.91155 1.92938 1.94664 1.90411 2.01348 2.18776 2.08185 2.10303 2.11426 2.06537 2.00904 1.90575 1.89279 1.89396 1.90702 1.84865 2.17250 2.02543 2.08524 2.10036 2.09683 2.08593 2.12068 2.10874 2.05373 2.11281 2.08570 2.08460 2.10669 2.10818 2.06801 2.11061 2.08396 2.08862 2.10819 2.08193 2.09305 2.09584 2.09189 2.09545 2.09863 2.09130 2.09326 2.08508 2.09919 2.09891 3.28404 3.41495 1.01788 -1.09515 3.12376 -1.02202 -3.12855 1.09066 -2.99492 1.20069 -0.88521 2.96920 -0.18743 0.98951 3.07884 -1.12359 -3.01223 -0.92290 1.15786 -0.99088 -3.06661 1.12111 3.01523 0.93950 -1.15597 1.47377 -0.66402 -2.72638 -2.55335 1.59205 -0.47031 -0.08983 3.05567 -1.00314 1.11484 -3.05014 -3.09987 -0.98189 1.13632 1.13458 -3.03063 -0.91243 1.00621 3.05228 -1.11196 3.08036 -1.15675 0.96219 -1.13596 0.91010 3.02905 1.26011 -2.94882 -0.82706 -2.84495 -0.77070 1.35106 -0.83442 1.23984 -2.92159 -0.02029 3.11727 3.13536 -0.01026 -3.12128 0.00911 0.00474 3.13512 2.34463 -1.80389 0.20287 -0.83215 1.30252 -2.97390 3.10193 -0.03103 -0.00545 -3.13841 -3.10742 0.04810 -0.00028 -3.12794 2.26578 -0.90268 0.12479 -3.04367 -1.88328 1.23145 -3.13452 -0.00131 0.01077 -3.13920 0.00055 3.12822 -3.12990 -0.00223 3.11096 -0.02937 -0.00438 3.13848 -3.11007 0.03755 0.00525 -3.13032 0.00081 3.14155 3.14114 -0.00131 -0.00257 3.13831 3.13296 -0.00935 0.00196 -3.14116 -3.13877 0.00128 -0.00110 -3.14115 3.14121 0.00116 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.002887 0.000758 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.193728e-08 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 5 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 10 11 12 13 7 8 9 5 16 6 10 26 27 11 28 29 12 30 31 32 33 34 35 36 37 16 17 15 18 19 20 38 39 18 19 40 41 42 21 22 23 43 24 44 25 45 25 46 47 1.4706 1.4753 1.4722 1.3958 1.4816 1.4842 1.475 1.2651 1.4252 1.1861 1.5386 1.1074 1.1208 1.5367 1.1051 1.1193 1.5322 1.1195 1.1053 1.1114 1.1028 1.1022 1.1106 1.1101 1.1085 1.429 1.4131 1.5283 1.4128 1.4174 1.5282 1.1084 1.1082 1.4144 1.4112 1.0942 1.0953 1.0955 1.4172 1.4197 1.4146 1.0975 1.4116 1.0968 1.413 1.096 1.4155 1.0961 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 12 7 7 8 5 3 3 3 10 10 26 3 3 3 11 11 28 3 3 3 12 12 30 1 1 1 7 7 32 1 1 1 8 8 34 2 2 2 9 9 36 2 2 16 15 15 18 14 14 14 20 20 38 4 4 13 13 13 19 14 14 16 14 14 17 15 15 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 2 3 3 3 4 7 7 7 7 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120.8219 117.671 121.0552 119.5022 119.4378 120.7058 120.7883 118.4886 120.9286 119.4014 119.67 120.7905 119.2859 119.9226 120.0831 119.857 120.0598 120.2419 119.8223 119.9358 119.4667 120.2736 120.2597 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A85 4 5 6 11 -1 188.1779 -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 11 11 11 10 10 10 13 13 13 12 12 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 5 5 3 3 3 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 2 2 17 17 2 2 16 16 18 18 18 19 19 19 15 15 19 19 15 15 18 18 14 14 38 38 39 39 4 4 13 13 13 13 40 40 15 15 22 22 15 15 21 21 20 20 43 43 20 20 44 44 21 21 45 45 22 22 46 1 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 10 10 10 11 11 11 12 12 12 13 13 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 16 16 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 7 32 33 8 34 35 9 36 37 16 17 10 26 27 10 26 27 11 28 29 11 28 29 12 30 31 12 30 31 13 18 1 32 33 1 32 33 1 32 33 1 34 35 1 34 35 1 34 35 2 36 37 2 36 37 2 36 37 4 18 4 18 19 40 19 40 20 38 39 20 38 39 16 41 16 41 17 42 17 42 21 22 21 22 21 22 14 41 14 41 14 42 14 42 23 43 23 43 24 44 24 44 25 45 25 45 25 46 25 46 24 47 24 47 23 47 23 58.3187 -62.7466 178.9772 -58.557 -179.2513 62.4897 -171.6492 68.7424 -50.7683 170.1701 -10.6888 56.7006 176.4132 -64.3679 -172.5801 -52.8676 66.3514 -56.7804 -175.7104 64.2274 172.7487 53.8187 -66.2436 84.4349 -38.0597 -156.2243 -146.3004 91.205 -26.9596 -5.187 175.0413 -57.4763 63.8735 -174.7598 -177.6117 -56.262 65.1047 65.0036 -173.6466 -52.2799 57.655 174.8847 -63.7069 176.495 -66.2754 55.133 -65.0834 52.1463 173.5546 72.201 -168.9519 -47.3879 -162.9959 -44.1488 77.4152 -47.7988 71.0484 -167.3876 -1.1527 178.6118 179.6505 -0.585 -178.8391 0.5178 0.271 179.628 134.3315 -103.3624 11.6201 -47.6813 74.6248 -170.3927 177.7302 -1.7746 -0.3124 -179.8173 -178.0429 2.7547 -0.0135 -179.2158 129.8152 -51.7215 7.1467 -174.39 -107.9114 70.5519 -179.6018 -0.0819 0.6144 -179.8657 0.0294 179.2322 -179.3316 -0.1288 178.2487 -1.6786 -0.2494 179.8234 -178.1962 2.1509 0.3006 -179.3523 0.0452 179.9959 179.9722 -0.0771 -0.1482 179.8104 179.5026 -0.5388 0.1127 -179.976 -179.8379 0.0734 -0.0617 -179.973 179.9797 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 316.2288999999998 AuxInfo=1/0/N:25,23,24,21,22,19,17,7,8,9,10,11,12,15,18,20,14,16,13,6,4,5,3,1,2/E:(2,3)(4,5)(8,9)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,15.3,16.3,17.3,18.3,19.3,20.1,21.2,22.2/rA:47OONN2N2N1CCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s3;s3;s3;s1s7;s1s8;s2s9;s2;;s14;s4s13;s13;s14s16;s14s17;s15;s20;s20;s21;s22;s23s24;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s17;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.414926 0.000000 2.846272 2.831306 0.000000 4.988604 2.804273 3.724209 0.000000 5.581335 3.291867 4.299632 1.249927 0.000000 6.287801 4.037378 5.040817 2.391222 1.141310 0.000000 2.425900 3.440734 1.469489 3.810899 4.707458 5.642383 0.000000 2.426260 4.154442 1.469540 4.848235 5.219694 5.774761 2.408038 0.000000 4.196850 2.391933 1.461424 4.356436 4.906347 5.607967 2.412502 2.412613 0.000000 1.427893 4.513243 2.451343 3.919447 4.738327 5.622123 1.526034 2.826665 3.758914 0.000000 1.428029 5.066387 2.451709 4.913310 5.237106 5.752968 2.826723 1.526023 3.759200 2.351058 0.000000 5.122566 1.421576 2.452788 3.842258 4.528702 5.338752 2.900368 3.762836 1.520321 4.292338 4.902895 0.000000 6.086508 1.370467 3.853276 2.427101 3.082375 3.944329 4.062039 5.258815 3.610828 4.958750 5.957196 2.378153 0.000000 8.035864 4.152218 6.354680 3.691004 4.307768 5.083616 6.135914 7.776621 6.280668 6.705059 8.200920 4.953647 2.781839 0.000000 9.257287 5.643446 7.774216 4.913301 5.457615 6.142733 7.439938 9.189012 7.744214 7.889344 9.521104 6.405547 4.273079 1.491239 0.000000 5.907678 2.397442 4.215672 1.399947 2.208367 3.207874 4.224079 5.550223 4.429659 4.704306 5.898727 3.457155 1.390867 2.416177 3.781849 0.000000 7.271160 2.378624 4.961287 3.699851 4.318444 5.094998 5.066933 6.388131 4.424765 6.097318 7.208464 2.958528 1.391115 2.415884 3.781560 2.416125 0.000000 6.978107 3.666054 5.528530 2.413718 3.067022 3.928973 5.332608 6.873979 5.731763 5.686205 7.121320 4.627023 2.409065 1.394938 2.499973 1.394966 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10.182349 6.711067 6.542985 6.601984 10.189028 11.435305 10.259344 10.418038 11.613303 9.077628 6.708767 4.567988 3.782114 6.010617 6.477320 4.900057 5.462520 2.395242 2.789789 1.394971 2.415990 0.000000 12.518617 8.354781 10.835815 7.572934 7.403424 7.438015 10.915924 12.123851 10.736509 11.303297 12.448240 9.475127 7.172953 5.072972 4.281361 6.715699 6.714857 5.673955 5.673029 2.765731 2.415924 2.416157 1.394747 1.394968 0.000000 3.335690 3.020805 2.139315 3.306793 4.379400 5.424316 1.093082 3.378444 2.718683 2.111188 3.799433 2.584481 3.318921 5.148570 6.417078 3.449822 4.223898 4.433793 5.059499 7.620314 8.454234 8.096078 9.641623 9.329247 10.036949 0.000000 2.707609 4.159451 2.119058 4.868964 5.787604 6.718267 1.097722 2.698035 2.662229 2.156820 3.252739 3.279278 4.827826 6.866853 8.142520 5.148012 5.653871 6.200646 6.626619 9.362457 10.139275 9.866974 11.331439 11.088534 11.767565 1.776477 0.000000 3.361332 4.285369 2.116752 5.163141 5.297595 5.660336 3.366875 1.095956 2.674601 3.808628 2.147574 4.057494 5.506802 8.143166 9.590214 5.873472 6.635121 7.247876 7.877645 10.394154 11.084750 10.647125 11.983487 11.579945 12.215323 4.226504 3.709494 0.000000 2.705206 4.792366 2.117089 5.752699 6.229611 6.834486 2.694227 1.097733 2.661263 3.249484 2.155534 4.093871 5.913614 8.427533 9.834440 6.328745 6.913259 7.623658 8.115369 10.844674 11.562375 11.223522 12.603975 12.293939 12.945454 3.719364 2.518283 1.775565 0.000000 4.401506 3.342493 2.127653 5.330677 5.963342 6.693973 2.697757 2.701317 1.097079 4.102618 4.104818 2.155885 4.467192 7.021759 8.450199 5.340690 5.096086 6.574855 6.377755 9.469823 9.972429 10.100422 11.054833 11.170478 11.613459 3.108523 2.478202 3.071339 2.481026 0.000000 4.787648 2.618808 2.089779 4.723308 5.010945 5.513149 3.357756 2.621339 1.097391 4.538953 4.038060 2.134049 3.977192 6.749114 8.237737 4.847469 4.786507 6.196446 6.148823 9.024731 9.493151 9.524776 10.419588 10.448450 10.866966 3.715896 3.662471 2.408350 2.967246 1.771295 0.000000 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5.848487 4.780632 4.020915 2.871983 1.536739 3.814512 2.407477 0.000000 5.313347 1.472164 2.503393 4.294432 3.968411 4.272748 3.248722 3.764171 1.532208 4.501521 4.875899 0.000000 6.699467 1.395792 4.236606 2.525679 2.960647 3.892157 5.102427 5.276150 3.726898 5.902909 6.045828 2.469981 0.000000 9.131176 4.248376 6.965572 3.727627 4.835915 6.000951 7.641729 8.005792 6.555126 8.223059 8.551518 5.185555 2.856154 0.000000 10.502397 5.775821 8.451314 4.958375 6.153481 7.336030 9.064693 9.488682 8.074685 9.564781 9.955616 6.686054 4.384048 1.528332 0.000000 7.210485 2.387300 5.042600 1.425221 2.385066 3.538721 6.017977 5.834672 4.765722 6.569542 6.399259 3.741989 1.429030 2.466745 3.864207 0.000000 7.549108 2.495435 5.075246 3.789759 4.363806 5.300885 5.661964 6.304394 4.432162 6.549827 7.098427 2.936483 1.413053 2.462520 3.866758 2.452368 0.000000 8.431758 3.691356 6.367037 2.408765 3.603712 4.788553 7.224468 7.211878 6.086192 7.706396 7.689254 4.920031 2.455961 1.412772 2.554029 1.414382 2.816156 0.000000 8.716447 3.762569 6.390328 4.247136 5.121298 6.194015 6.930002 7.591212 5.830112 7.685473 8.271811 4.344580 2.450037 1.417393 2.566170 2.824990 1.411160 2.430203 0.000000 11.640067 6.606295 9.395696 6.119673 7.281054 8.453903 9.996115 10.494796 8.824454 10.650697 11.107163 7.364930 5.237213 2.579396 1.528232 4.950801 4.458273 3.758292 3.097205 0.000000 12.554429 7.728307 10.390642 7.403196 8.553575 9.724423 10.844816 11.570707 9.844110 11.469318 12.141713 8.344106 6.362683 3.737844 2.560400 6.191426 5.413091 5.007777 4.023415 1.417165 0.000000 11.998138 6.619077 9.550836 6.214451 7.321501 8.456803 10.285148 10.587955 8.803057 11.083674 11.355363 7.382507 5.347918 3.121092 2.563626 5.111312 4.645946 4.083068 3.499818 1.419702 2.437877 0.000000 13.699740 8.706084 11.413712 8.547812 9.674581 10.833135 11.866611 12.617571 10.740267 12.594056 13.287457 9.225519 7.386335 4.927339 3.865196 7.319528 6.352353 6.197495 5.038107 2.463787 1.414616 2.821622 0.000000 13.188533 7.733907 10.651163 7.536444 8.599356 9.706145 11.354418 11.718825 9.791062 12.241025 12.569091 8.362150 6.528187 4.473362 3.863876 6.426810 5.709151 5.472581 4.627297 2.461699 2.818470 1.411609 2.443018 0.000000 13.999626 8.713298 11.537983 8.610727 9.699637 10.829618 12.107544 12.690480 10.720433 12.957417 13.489743 9.238231 7.463185 5.230400 4.379196 7.425367 6.485704 6.396263 5.296441 2.851300 2.449850 2.451364 1.413043 1.415542 0.000000 3.427399 3.896169 2.127381 6.122055 5.606635 5.596409 1.107361 3.406831 2.683918 2.168332 3.858369 2.936251 4.721960 7.080379 8.454828 5.764831 5.031103 6.851273 6.248732 9.320360 10.075102 9.671245 11.068544 10.699668 11.362806 0.000000 2.776477 4.841969 2.160532 7.065695 6.279596 5.939737 1.120762 2.768371 2.821488 2.180320 3.323915 3.829693 5.961662 8.571153 10.011631 6.959637 6.454987 8.194180 7.770770 10.862080 11.696886 11.080002 12.653180 12.082292 12.837708 1.799400 0.000000 3.427673 3.733897 2.116343 4.810205 3.625944 2.766771 3.396322 1.105110 2.686685 3.852836 2.164067 3.840908 5.021019 7.724279 9.203668 5.407974 6.194357 6.807283 7.440307 10.204823 11.366524 10.202289 12.403231 11.341333 12.396298 4.225706 3.781299 0.000000 2.776452 4.775652 2.166611 6.417855 5.312275 4.550193 2.773027 1.119269 2.836348 3.326971 2.175884 4.310533 6.124681 8.922328 10.425969 6.792711 7.067443 8.184303 8.409403 11.357360 12.422045 11.384672 13.411747 12.453037 13.430660 3.791116 2.622863 1.807292 0.000000 4.651463 3.361573 2.164280 5.993845 5.303884 5.136013 2.633276 3.042951 1.119494 4.128034 4.393544 2.161213 4.586651 7.344862 8.845874 5.745340 5.059505 7.014150 6.468509 9.479499 10.429991 9.415888 11.239727 10.302072 11.184781 2.781507 2.544141 3.423757 3.001144 0.000000 4.786110 2.520394 2.109258 4.690252 3.851881 3.574279 3.380158 2.521241 1.105339 4.569776 3.983387 2.144217 3.897693 6.739097 8.265896 4.752205 4.789594 6.123384 6.152089 8.997562 10.118290 8.838528 10.989304 9.819252 10.857031 3.746341 3.652062 2.285728 2.819420 1.787337 0.000000 2.122558 4.699609 2.748433 5.855713 5.239999 5.059443 2.175771 3.286010 4.078364 1.111420 2.679697 4.464214 5.407246 7.503812 8.780488 5.919657 6.076075 6.961810 7.089684 9.947421 10.753430 10.470418 11.938718 11.681617 12.372508 2.472462 3.098073 4.061143 4.010072 4.616190 4.810895 0.000000 2.061391 5.924495 3.435636 7.510502 6.828075 6.539019 2.193205 3.859084 4.652649 1.102782 3.335858 5.284018 6.755964 8.959074 10.249462 7.483469 7.252146 8.551758 8.347190 11.308048 12.030901 11.806711 13.140173 12.932782 13.567016 2.554415 2.481386 4.888668 4.116246 4.778213 5.491251 1.811338 0.000000 2.063831 5.829188 3.434163 6.524352 5.377687 4.449966 3.856082 2.191906 4.658584 3.333472 1.102249 5.827073 6.970591 9.471323 10.867962 7.228276 8.088483 8.526434 9.257326 12.036733 13.111518 12.242112 14.261322 13.462271 14.428770 4.893180 4.114506 2.558882 2.476754 5.170771 4.649588 3.664243 4.114042 0.000000 2.126223 4.621687 2.741804 5.093821 4.098964 3.434381 3.278447 2.173015 4.075961 2.678624 1.110620 4.846696 5.563276 7.868507 9.212742 5.722060 6.674694 6.939603 7.733746 10.444047 11.482896 10.761702 12.683286 12.030327 12.939715 4.066663 4.004344 2.460281 3.093058 4.857170 4.238476 2.468785 3.666806 1.810503 0.000000 6.291138 2.117507 3.451588 4.874120 4.668437 5.029756 4.119916 4.622422 2.184927 5.483549 5.860103 1.110125 2.825929 5.304589 6.759986 4.173228 2.948256 5.221777 4.316748 7.216527 8.171487 7.074051 8.908325 7.910035 8.793662 3.737293 4.505213 4.630914 5.005871 2.404659 2.564028 5.521863 6.194906 6.761933 5.901127 0.000000 5.186199 2.118219 2.702909 4.710580 4.515257 4.896534 2.965437 4.148086 2.196215 4.119637 5.020021 1.108472 2.702780 5.113521 6.545524 3.999808 2.839373 5.023001 4.165948 7.261646 8.104754 7.467838 9.028018 8.457870 9.193362 2.315042 3.648739 4.445780 4.728683 2.636811 3.076664 4.000030 4.758735 6.061075 4.940064 1.807240 0.000000 10.514350 6.217692 8.665088 5.481015 6.638273 7.799253 9.125179 9.752877 8.422918 9.504920 10.094087 7.035444 4.845365 2.162921 1.108438 4.396709 4.254472 3.158638 2.964519 2.154074 2.613076 3.455406 4.025599 4.615109 4.847506 8.454691 10.101863 9.569261 10.713220 9.181330 8.733205 8.663150 10.103654 11.037712 9.319405 7.200675 6.727813 0.000000 10.848278 6.196668 8.884094 4.858527 6.112433 7.291882 9.602175 9.794643 8.571893 10.020724 10.196857 7.272450 4.851151 2.153083 1.108177 4.023303 4.613130 2.611293 3.451683 2.163581 3.196006 2.932503 4.422955 4.232405 4.843876 9.087375 10.582504 9.415221 10.771531 9.421889 8.659559 9.192886 10.763274 11.043194 9.387068 7.408819 7.225631 1.769369 0.000000 7.488431 2.776726 4.947523 4.695034 5.078467 5.877241 5.358749 6.283742 4.159449 6.404608 7.179257 2.633269 2.178727 3.447235 4.735432 3.448366 1.094235 3.910267 2.170289 5.123756 5.920488 5.255018 6.720500 6.139362 6.822716 4.621477 6.021987 6.305905 6.917585 4.565856 4.658305 6.077917 7.011110 8.196281 6.905330 2.410037 2.399967 5.046146 5.576761 0.000000 8.966982 4.540461 7.088141 2.567744 3.830201 4.987826 7.998971 7.787188 6.914329 8.349993 8.145234 5.862603 3.435031 2.186655 2.775385 2.153873 3.911116 1.095344 3.434175 4.052598 5.296977 4.391296 6.507604 5.789294 6.719115 7.706061 8.998558 7.300476 8.798867 7.897301 6.864848 7.544713 9.221680 8.903910 7.309172 6.215145 6.003564 3.361251 2.374728 5.005299 0.000000 9.465144 4.658463 7.147207 5.342413 6.203093 7.257131 7.542545 8.428329 6.527375 8.339820 9.130896 5.001798 3.437707 2.176805 2.770535 3.920448 2.170506 3.424895 1.095507 2.848883 3.452958 3.338176 4.330744 4.237529 4.671509 6.752216 8.323874 8.351044 9.192133 7.035200 6.927856 7.778280 8.905360 10.147042 8.638415 4.831006 4.706795 3.008501 3.819784 2.488652 4.346141 0.000000 12.475872 8.002986 10.497727 7.641733 8.788088 9.954141 10.843120 11.701405 10.083397 11.348879 12.153263 8.594050 6.633181 3.993720 2.759799 6.444245 5.687930 5.246329 4.298716 2.177129 1.097478 3.433738 2.177750 3.915941 3.441614 10.040599 11.731077 11.567518 12.585484 10.685376 10.443612 10.578383 11.846978 13.140981 11.455824 8.529616 8.231426 2.347923 3.397565 6.193027 5.502705 3.726754 0.000000 11.452992 5.968465 8.958341 5.433519 6.506942 7.614105 9.816611 9.900243 8.184386 10.637512 10.708190 6.842547 4.771528 2.894953 2.761855 4.442741 4.305646 3.538432 3.377693 2.177566 3.431854 1.096764 3.918359 2.177180 3.444060 9.298708 10.603473 9.432772 10.689847 8.843190 8.109023 10.053234 11.430917 11.545420 10.126638 6.546373 7.069589 3.819838 2.943546 5.002303 3.825648 3.527482 4.340019 0.000000 14.450659 9.615061 12.232651 9.522481 10.646930 11.805935 12.593781 13.479140 11.587691 13.291370 14.114529 10.061048 8.299241 5.846023 4.737850 8.275017 7.203088 7.148248 5.893479 3.452719 2.178574 3.917636 1.096033 3.438597 2.179339 11.745318 13.370989 13.317927 14.268425 12.049084 11.897669 12.628289 13.774339 15.110821 13.510580 9.746002 9.783491 4.701834 5.299124 7.498224 7.453462 5.095630 2.503521 5.014368 0.000000 13.581714 8.004218 10.944370 7.860117 8.857364 9.912512 11.727158 11.952236 9.983508 12.694575 12.894294 8.617886 6.904932 5.158552 4.737881 6.832571 6.174304 6.006549 5.263106 3.451403 3.914564 2.175555 3.437431 1.096105 2.180315 11.124076 12.399521 11.514530 12.631640 10.455407 9.914821 12.196509 13.424163 13.748416 12.406063 8.072626 8.834053 5.584888 5.016195 6.555165 6.314153 4.957042 5.012038 2.503830 4.346501 0.000000 14.952272 9.625589 12.437371 9.621216 10.685849 11.798610 12.994629 13.599226 11.554064 13.898052 14.450696 10.080972 8.419589 6.295967 5.474967 8.439742 7.410749 7.451860 6.282843 3.947112 3.444427 3.444856 2.181448 2.183550 1.095812 12.234442 13.679675 13.305143 14.298958 11.957032 11.678541 13.349647 14.491181 15.389760 13.935226 9.558249 10.053067 5.922270 5.916463 7.660224 7.778604 5.605347 4.347939 4.349606 2.514483 2.514734 0.000000 0.5661267 0.0753437 0.0722644 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= 275 275 275 275 275 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 18915 NPrTT= 96732 LenC2= 14715 LenP2D= 45094. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 4.73D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 275 276 276 276 276 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1104.67808052718 -1104.30412889981 0.373951627375 -1104.75051871023 -0.446389810419 -1104.10743623377 0.643082476462 -1105.01840653271 -0.910970298942 -1105.05247385946 -0.034067326749 -1105.07126622352 -0.018792364065 -1105.07245767675 -0.001191453229 -1105.07283991933 -0.000382242581 -1105.07284631910 -0.000006399771 -1105.07295798951 -0.000111670401 -1105.07296223554 -0.000004246030 -1105.07295711458 0.000005120956 -1105.07296264251 -0.000005527931 -1105.07296355003 -0.000000907517 -1105.07296356084 -0.000000010815 -1105.07296356112 -0.000000000280 -1105.07296356115 -0.000000000027 -1105.07296356114 0.000000000009 -1105.07296356 19 1.101523197547e+03 -6.764217345494e+03 2.463006263280e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281480 IEndB= 281480 NGot= 939524096 MDV= 939345987 LenX= 939345987 LenY= 939259110 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -6.89337536e-01 1.47641406e+00 -2.10001724e-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 47 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.025410763 -0.008125524 -0.020766934 0.005750368 -0.028397016 0.016142489 -0.002240582 -0.000299117 0.001614678 0.025358784 -0.018405478 -0.013748660 0.011018783 0.037132025 -0.045692981 -0.008507212 -0.059426897 0.069972008 -0.005860943 -0.014690493 -0.003520399 -0.005459102 -0.009820170 0.003151805 -0.011349179 -0.010765067 0.004650680 -0.009112660 0.006049388 -0.007432570 0.006701020 0.000306181 0.013548690 0.012757926 0.026462152 0.007295838 0.001396925 0.016759639 0.003610150 -0.006690188 -0.000958723 -0.006891673 -0.010274922 0.000959366 -0.017075108 -0.016471935 0.010595519 -0.010108686 -0.011861066 0.011297438 -0.002919852 -0.002778817 -0.002040097 -0.002009810 0.001867058 0.009685152 0.004893769 0.026999055 0.012313620 -0.022739889 -0.011173356 0.010923901 0.009636734 -0.004290098 -0.017691110 0.002770687 -0.007318277 0.009072127 0.006918920 -0.001844727 -0.013303816 0.001455879 -0.010143499 -0.004503470 0.007678770 -0.007278006 0.003070217 0.002240805 0.008926602 0.009700823 -0.007343778 -0.001787133 0.000687358 0.007237640 0.012645861 0.007772256 -0.003500604 0.007485034 0.013762450 -0.004214243 0.000921940 -0.000949612 0.005709021 -0.009524278 -0.002653336 0.005382057 0.003190044 0.000310589 -0.006065043 0.006521223 -0.001277182 -0.001623550 -0.008416035 -0.004073181 0.006100251 0.001284790 0.010861650 0.002864083 -0.001582732 -0.002102225 -0.007338288 -0.001410764 0.006051309 0.000986582 0.001304807 -0.005843068 -0.001994914 0.004299317 0.003692440 0.003748703 0.000347764 -0.004615047 -0.002437037 -0.005031355 0.003728548 -0.001462796 0.002550322 0.006199197 -0.002179173 0.004741544 -0.002871194 -0.004368954 -0.004286984 0.004193887 0.003374928 -0.001586145 -0.006590925 0.000719966 -0.005199934 -0.002184482 0.003729807 0.069972008 0.012951595 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1105.12440730881 -1105.12442477580 -0.000017466995 -1105.12442474070 0.000000035104 -1105.12442475302 -0.000000012321 -1105.12442484631 -0.000000093292 -1105.12442486107 -0.000000014761 -1105.12442486209 -0.000000001014 -1105.12442486211 -0.000000000025 -1105.12442486216 -0.000000000047 -1105.12442486 9 1.099648276238e+03 -6.615645117856e+03 2.389903469947e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281480 IEndB= 281480 NGot= 939524096 MDV= 939345987 LenX= 939345987 LenY= 939259110 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.801944 -18.754384 -14.157860 -14.071839 -14.064115 -13.994798 -9.975947 -9.966444 -9.963434 -9.937500 -9.935023 -9.932549 -9.924975 -9.918615 -9.917803 -9.916956 -9.916163 -9.911588 -9.909691 -9.909119 -9.907404 -9.906765 -9.906221 -9.905430 -9.903276 -1.043240 -0.981463 -0.927701 -0.907088 -0.842980 -0.792678 -0.777035 -0.728084 -0.706209 -0.703052 -0.696597 -0.674517 -0.671648 -0.632087 -0.611070 -0.599420 -0.585295 -0.573210 -0.546248 -0.540391 -0.532176 -0.504730 -0.499838 -0.478202 -0.464130 -0.460217 -0.455046 -0.448837 -0.427421 -0.422359 -0.419608 -0.417217 -0.414559 -0.410545 -0.406367 -0.401449 -0.398198 -0.386056 -0.380420 -0.373953 -0.368059 -0.365610 -0.359468 -0.355568 -0.347440 -0.344315 -0.335120 -0.332865 -0.328122 -0.313191 -0.312240 -0.306698 -0.301994 -0.297026 -0.293097 -0.283236 -0.271422 -0.257441 -0.252811 -0.226541 -0.221093 -0.214822 -0.199793 -0.185496 -0.168165 -0.076489 -0.066083 -0.041605 -0.039488 -0.031637 -0.007193 0.034218 0.053057 0.073683 0.080590 0.085282 0.090720 0.093141 0.098196 0.099346 0.099967 0.109542 0.111152 0.118672 0.126603 0.127474 0.130338 0.132669 0.136168 0.141791 0.147944 0.149938 0.151633 0.152543 0.160032 0.162731 0.164799 0.168378 0.174431 0.178637 0.186504 0.190210 0.191106 0.199006 0.203518 0.211518 0.214399 0.216623 0.224861 0.232231 0.236028 0.239479 0.245254 0.248369 0.262571 0.266073 0.269497 0.273895 0.280275 0.288998 0.294525 0.296873 0.305768 0.311412 0.315691 0.316991 0.324517 0.329329 0.330098 0.335970 0.341369 0.344085 0.346943 0.348966 0.353796 0.360045 0.364302 0.367639 0.369582 0.373937 0.377829 0.383491 0.386007 0.391942 0.396205 0.402840 0.404095 0.408042 0.413808 0.422083 0.424838 0.427580 0.428620 0.436231 0.443136 0.445958 0.450590 0.454224 0.463869 0.471797 0.479759 0.495544 0.500425 0.507299 0.515311 0.524155 0.534681 0.546431 0.561238 0.575270 0.577442 0.590124 0.601895 0.610532 0.621700 0.623150 0.633085 0.640799 0.650518 0.660229 0.665394 0.667677 0.701183 0.708550 0.733117 0.744349 0.747700 0.769970 0.773704 0.797129 0.806750 0.833164 0.843667 0.862831 0.871530 0.897005 0.902210 0.910099 0.911113 0.917708 0.921888 0.944020 0.955385 0.962082 0.967567 0.979863 0.983146 0.988917 1.000559 1.020936 1.024862 1.037110 1.047778 1.065547 1.071122 1.076031 1.087706 1.090176 1.110911 1.129215 1.141937 1.149740 1.153598 1.156484 1.172238 1.178495 1.197464 1.209846 1.241580 1.254163 1.259664 1.305230 1.340372 1.363281 1.370965 1.376266 1.389177 1.464058 1.487740 1.489659 1.528141 1.541055 1.712535 1.817955 22.270791 22.356749 22.461282 22.514632 22.536173 22.546433 22.556549 22.558029 22.588749 22.594535 22.637463 22.641696 22.650534 22.653323 22.674128 22.695044 22.722869 22.775054 22.781707 31.192800 31.516480 31.533391 31.556023 41.527668 41.563344 29.115715 29.118357 22.042388 22.048249 22.046436 22.049338 15.955424 15.958445 15.954991 15.958548 15.957228 15.958407 15.957610 15.955500 15.957535 15.955874 15.954306 15.953524 15.954242 15.955798 15.955958 15.955808 15.956343 15.955029 15.954680 2.390030 2.522520 2.386729 2.251290 1.836711 1.558384 1.506116 1.598968 1.668688 1.602499 1.498791 1.620041 1.690460 1.680045 1.644316 1.743976 1.539458 1.545594 1.436089 1.506606 1.507589 1.446321 1.440574 1.546011 1.298335 1.139118 1.260891 1.586607 1.478727 1.420842 1.237159 1.331672 1.195848 1.275379 1.339231 1.300470 1.315485 1.423095 1.993134 1.191563 1.231887 1.371999 1.380484 1.317914 1.344529 1.375231 1.301048 1.414183 1.293619 1.187203 1.176420 1.603235 1.416793 1.473424 1.848439 1.711168 1.336080 1.956020 2.035004 1.130562 1.258889 1.421499 2.224103 1.759638 1.713674 2.326615 1.876803 1.468676 1.404666 1.512384 2.004533 2.119621 1.932913 1.429866 1.517708 1.593718 1.622827 1.463504 1.293899 1.318224 1.486502 1.750451 1.454735 1.426331 1.298403 1.342590 1.256583 1.241203 1.427137 1.257868 1.371262 1.299350 1.335661 1.355864 1.394864 1.646036 1.507476 1.465666 1.543080 1.511044 1.462129 1.375926 1.441072 1.429921 1.316516 1.135066 1.179259 1.192771 1.309926 1.536570 1.197235 1.711404 1.423680 1.396300 1.472691 1.344141 1.281978 1.552418 1.434120 1.382965 1.764798 1.592801 1.586107 1.661882 1.825011 1.604825 2.001751 1.943184 1.483269 1.554863 1.774207 1.955347 1.606528 1.842989 1.829926 1.785026 1.997236 1.735084 1.854957 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 47 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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|47 H 1S|2S 1.13243 0.85935 0.94994 0.90170 1.10799 1.02686 1.26547 0.35264 0.22235 0.43058 1.13229 0.85938 0.94015 0.90950 1.06056 1.11185 1.26771 0.25748 0.30437 0.43155 1.15936 0.83096 0.82765 0.73760 1.03100 0.97012 1.02072 0.20742 0.11366 0.19492 1.15964 0.83039 0.87626 0.76024 0.82587 1.04468 1.05947 -0.04841 0.26985 0.30545 1.15949 0.83071 0.89187 0.50801 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0.51594 0.25603 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 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 H H H H H H H H H H H H H H H H H H H H H H -0.249324 -0.274843 -0.093405 -0.083445 0.035408 -0.093610 -0.345278 -0.355723 -0.361190 -0.311714 -0.321488 -0.263237 0.280615 0.545089 -0.707428 0.113605 -0.324356 -0.597276 -0.398576 0.496700 -0.449451 -0.374153 -0.222029 -0.226718 -0.248969 0.196644 0.193227 0.236613 0.192202 0.184510 0.224950 0.194497 0.211660 0.212676 0.204485 0.205206 0.215362 0.225923 0.229407 0.247458 0.258922 0.245355 0.231799 0.241627 0.225113 0.225131 0.228031 0.00000 -8.79107032e-01 1.37976596e+00 5.19795107e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2345 3.5070 1.3212 4.3632 -160.8974 -144.4125 -142.0869 3.7051 11.1221 0.8400 -11.7651 4.7198 7.0453 3.7051 11.1221 0.8400 -269.2444 46.4255 47.8269 -11.0869 57.3195 92.9989 -47.5717 13.8810 4.9428 6.3529 -18299.8853 -1760.5283 -980.1013 -235.0722 655.4639 383.5596 -13.6417 217.9483 -33.8197 -2983.5684 -2927.2379 -438.2988 -39.8710 56.4470 111.1891 0 -1105.1244249 4.642E-9 7.323E-6 -8.7470837,3.5090502,5.2380334,2.7546643,8.2689995,0.6245129 C01 [X(C19H22N4O2)] -0.879107 1.379766 0.5197951 @ -0.000006546 0.000011969 -0.000009198 0.000000268 -0.000019779 0.000004323 -0.000001287 0.000016608 0.000000702 -0.000018872 -0.000002333 -0.000024639 0.000002372 0.000018152 0.000027653 0.000004865 -0.000005508 -0.000011252 0.000004599 -0.000002297 0.000006232 0.000010743 -0.000012009 -0.000007280 0.000002153 -0.000012543 -0.000009601 0.000003804 -0.000008532 0.000009822 -0.000001998 -0.000000288 0.000007438 0.000005483 0.000024157 0.000005835 -0.000009664 0.000011161 -0.000004180 -0.000008237 -0.000010808 -0.000005953 0.000008831 0.000011848 0.000014640 0.000018814 -0.000016180 -0.000000263 -0.000008273 0.000001259 0.000000230 -0.000002424 0.000004601 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-0.000000478 -0.000002323 0.000001509 0.000001450 -0.000001330 0.000001690 0.000000517 -0.000003318 0.000003052 316.2288999999998 AuxInfo=1/0/N:25,23,24,21,22,19,17,7,8,9,10,11,12,15,18,20,14,16,13,6,4,5,3,1,2/E:(2,3)(4,5)(8,9)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,15.3,16.3,17.3,18.3,19.3,20.1,21.2,22.2/rA:47OONN2N2N1CCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s3;s3;s3;s1s7;s1s8;s2s9;s2;;s14;s4s13;s13;s14s16;s14s17;s15;s20;s20;s21;s22;s23s24;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s17;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000131262 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C19H22N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 316.2288999999998 0 1 AuxInfo=1/0/N:25,23,24,21,22,19,17,7,8,9,10,11,12,15,18,20,14,16,13,6,4,5,3,1,2/E:(2,3)(4,5)(8,9)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,15.3,16.3,17.3,18.3,19.3,20.1,21.2,22.2/rA:47OONN2N2N1CCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s3;s3;s3;s1s7;s1s8;s2s9;s2;;s14;s4s13;s13;s14s16;s14s17;s15;s20;s20;s21;s22;s23s24;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s17;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5587.inp" -scrdir="/scratch/" chk=000131262-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 000131262 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 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 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 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000097 0.000028 0.081693 0.025227 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.442467e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2020.9689237148 294 688 294 90 90 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 47 47 47 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 0 316.2288999999998 AuxInfo=1/0/N:25,23,24,21,22,19,17,7,8,9,10,11,12,15,18,20,14,16,13,6,4,5,3,1,2/E:(2,3)(4,5)(8,9)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,15.3,16.3,17.3,18.3,19.3,20.1,21.2,22.2/rA:47OONN2N2N1CCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s3;s3;s3;s1s7;s1s8;s2s9;s2;;s14;s4s13;s13;s14s16;s14s17;s15;s20;s20;s21;s22;s23s24;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s17;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.656917 0.000000 2.893912 3.006878 0.000000 6.867202 2.835079 4.976286 0.000000 5.927896 2.630501 4.129060 1.265088 0.000000 5.326621 3.187348 3.813093 2.435518 1.186110 0.000000 2.482058 4.065315 1.481555 6.125192 5.403180 5.163500 0.000000 2.484857 3.987029 1.484187 5.416802 4.325273 3.611081 2.448607 0.000000 4.312975 2.411017 1.475047 4.915690 4.199458 4.064584 2.475878 2.484818 0.000000 1.470572 5.000767 2.471047 6.504686 5.763695 5.441155 1.538617 2.875852 3.812692 0.000000 1.475287 4.933099 2.468110 5.848487 4.780631 4.020916 2.871982 1.536739 3.814512 2.407476 0.000000 5.313348 1.472165 2.503393 4.294432 3.968411 4.272748 3.248722 3.764171 1.532207 4.501521 4.875899 0.000000 6.699468 1.395793 4.236607 2.525678 2.960647 3.892158 5.102428 5.276150 3.726898 5.902910 6.045828 2.469982 0.000000 9.131176 4.248376 6.965571 3.727626 4.835915 6.000951 7.641729 8.005791 6.555125 8.223058 8.551517 5.185555 2.856153 0.000000 10.502398 5.775821 8.451314 4.958375 6.153481 7.336030 9.064693 9.488682 8.074684 9.564781 9.955616 6.686054 4.384047 1.528333 0.000000 7.210486 2.387301 5.042600 1.425221 2.385066 3.538722 6.017977 5.834671 4.765721 6.569542 6.399258 3.741990 1.429030 2.466745 3.864207 0.000000 7.549108 2.495435 5.075246 3.789759 4.363806 5.300884 5.661964 6.304393 4.432161 6.549826 7.098426 2.936483 1.413052 2.462519 3.866758 2.452368 0.000000 8.431758 3.691356 6.367037 2.408764 3.603712 4.788553 7.224468 7.211878 6.086191 7.706396 7.689254 4.920032 2.455961 1.412772 2.554029 1.414382 2.816156 0.000000 8.716447 3.762569 6.390328 4.247136 5.121299 6.194016 6.930003 7.591213 5.830112 7.685473 8.271811 4.344581 2.450037 1.417393 2.566170 2.824990 1.411160 2.430204 0.000000 11.640068 6.606295 9.395696 6.119673 7.281055 8.453904 9.996115 10.494796 8.824454 10.650697 11.107163 7.364931 5.237212 2.579397 1.528231 4.950801 4.458273 3.758292 3.097205 0.000000 12.554430 7.728308 10.390642 7.403196 8.553576 9.724424 10.844817 11.570707 9.844110 11.469318 12.141713 8.344107 6.362683 3.737845 2.560400 6.191426 5.413092 5.007778 4.023415 1.417165 0.000000 11.998138 6.619077 9.550836 6.214450 7.321501 8.456803 10.285147 10.587955 8.803057 11.083674 11.355362 7.382508 5.347917 3.121092 2.563626 5.111312 4.645946 4.083068 3.499818 1.419702 2.437878 0.000000 13.699741 8.706084 11.413712 8.547812 9.674581 10.833135 11.866611 12.617571 10.740267 12.594057 13.287457 9.225519 7.386335 4.927340 3.865196 7.319528 6.352354 6.197496 5.038107 2.463787 1.414616 2.821622 0.000000 13.188534 7.733908 10.651163 7.536444 8.599357 9.706145 11.354418 11.718825 9.791062 12.241026 12.569091 8.362150 6.528187 4.473363 3.863876 6.426810 5.709152 5.472581 4.627297 2.461699 2.818470 1.411610 2.443017 0.000000 13.999626 8.713298 11.537982 8.610726 9.699637 10.829618 12.107543 12.690480 10.720432 12.957417 13.489743 9.238231 7.463184 5.230400 4.379196 7.425367 6.485704 6.396263 5.296440 2.851300 2.449849 2.451364 1.413043 1.415541 0.000000 3.427399 3.896169 2.127381 6.122055 5.606635 5.596408 1.107361 3.406831 2.683917 2.168332 3.858368 2.936251 4.721960 7.080378 8.454828 5.764830 5.031102 6.851272 6.248732 9.320360 10.075102 9.671244 11.068544 10.699668 11.362805 0.000000 2.776477 4.841969 2.160532 7.065695 6.279596 5.939737 1.120762 2.768371 2.821489 2.180321 3.323914 3.829693 5.961663 8.571153 10.011631 6.959637 6.454986 8.194180 7.770770 10.862080 11.696886 11.080002 12.653180 12.082292 12.837707 1.799400 0.000000 3.427673 3.733896 2.116342 4.810205 3.625944 2.766771 3.396322 1.105110 2.686685 3.852835 2.164068 3.840907 5.021019 7.724279 9.203668 5.407975 6.194357 6.807283 7.440307 10.204823 11.366524 10.202288 12.403232 11.341333 12.396297 4.225705 3.781299 0.000000 2.776452 4.775652 2.166611 6.417856 5.312275 4.550192 2.773027 1.119269 2.836348 3.326971 2.175884 4.310533 6.124682 8.922327 10.425969 6.792711 7.067443 8.184303 8.409404 11.357360 12.422045 11.384671 13.411747 12.453037 13.430659 3.791116 2.622864 1.807291 0.000000 4.651463 3.361573 2.164280 5.993845 5.303884 5.136014 2.633276 3.042951 1.119494 4.128034 4.393544 2.161212 4.586652 7.344861 8.845874 5.745340 5.059505 7.014150 6.468509 9.479499 10.429991 9.415888 11.239728 10.302072 11.184780 2.781507 2.544141 3.423757 3.001144 0.000000 4.786111 2.520393 2.109259 4.690252 3.851882 3.574280 3.380158 2.521242 1.105339 4.569776 3.983387 2.144217 3.897693 6.739096 8.265896 4.752205 4.789593 6.123384 6.152089 8.997562 10.118290 8.838527 10.989304 9.819252 10.857030 3.746341 3.652062 2.285728 2.819420 1.787337 0.000000 2.122558 4.699609 2.748433 5.855714 5.239999 5.059442 2.175771 3.286009 4.078364 1.111420 2.679696 4.464214 5.407246 7.503812 8.780489 5.919657 6.076075 6.961810 7.089685 9.947422 10.753431 10.470418 11.938719 11.681618 12.372508 2.472462 3.098073 4.061142 4.010072 4.616190 4.810896 0.000000 2.061392 5.924495 3.435635 7.510503 6.828075 6.539020 2.193205 3.859084 4.652649 1.102782 3.335858 5.284018 6.755964 8.959074 10.249462 7.483469 7.252145 8.551758 8.347190 11.308048 12.030902 11.806710 13.140174 12.932782 13.567016 2.554415 2.481386 4.888667 4.116246 4.778212 5.491251 1.811338 0.000000 2.063831 5.829189 3.434163 6.524353 5.377687 4.449967 3.856082 2.191907 4.658584 3.333472 1.102250 5.827073 6.970592 9.471324 10.867963 7.228277 8.088483 8.526434 9.257327 12.036733 13.111518 12.242112 14.261323 13.462272 14.428770 4.893181 4.114507 2.558882 2.476755 5.170772 4.649589 3.664243 4.114043 0.000000 2.126224 4.621687 2.741803 5.093821 4.098964 3.434380 3.278447 2.173015 4.075960 2.678624 1.110620 4.846696 5.563276 7.868506 9.212742 5.722059 6.674693 6.939603 7.733746 10.444046 11.482896 10.761701 12.683286 12.030327 12.939714 4.066663 4.004344 2.460281 3.093058 4.857170 4.238476 2.468784 3.666806 1.810504 0.000000 6.291138 2.117508 3.451588 4.874121 4.668438 5.029756 4.119916 4.622422 2.184926 5.483549 5.860103 1.110125 2.825930 5.304589 6.759987 4.173228 2.948257 5.221778 4.316748 7.216527 8.171488 7.074051 8.908326 7.910035 8.793662 3.737292 4.505212 4.630914 5.005871 2.404659 2.564028 5.521863 6.194905 6.761934 5.901127 0.000000 5.186199 2.118219 2.702909 4.710580 4.515257 4.896534 2.965436 4.148086 2.196214 4.119637 5.020020 1.108473 2.702780 5.113521 6.545524 3.999808 2.839373 5.023002 4.165949 7.261647 8.104754 7.467839 9.028018 8.457871 9.193362 2.315042 3.648739 4.445779 4.728683 2.636810 3.076663 4.000030 4.758735 6.061075 4.940064 1.807240 0.000000 10.514351 6.217693 8.665088 5.481015 6.638273 7.799253 9.125180 9.752876 8.422918 9.504920 10.094086 7.035445 4.845364 2.162922 1.108439 4.396709 4.254473 3.158638 2.964520 2.154074 2.613076 3.455406 4.025599 4.615109 4.847506 8.454691 10.101863 9.569262 10.713220 9.181330 8.733205 8.663151 10.103654 11.037713 9.319405 7.200676 6.727814 0.000000 10.848278 6.196668 8.884093 4.858527 6.112433 7.291882 9.602174 9.794643 8.571892 10.020724 10.196856 7.272450 4.851151 2.153084 1.108177 4.023303 4.613129 2.611293 3.451683 2.163581 3.196006 2.932503 4.422955 4.232406 4.843876 9.087374 10.582503 9.415221 10.771531 9.421889 8.659559 9.192886 10.763274 11.043194 9.387067 7.408820 7.225631 1.769369 0.000000 7.488431 2.776726 4.947523 4.695033 5.078467 5.877242 5.358748 6.283742 4.159448 6.404608 7.179257 2.633268 2.178727 3.447235 4.735433 3.448367 1.094235 3.910268 2.170290 5.123757 5.920488 5.255018 6.720501 6.139363 6.822716 4.621477 6.021987 6.305905 6.917585 4.565855 4.658304 6.077917 7.011110 8.196281 6.905330 2.410037 2.399967 5.046147 5.576762 0.000000 8.966983 4.540461 7.088141 2.567744 3.830202 4.987827 7.998971 7.787188 6.914328 8.349994 8.145235 5.862604 3.435030 2.186655 2.775385 2.153873 3.911116 1.095344 3.434176 4.052598 5.296977 4.391296 6.507604 5.789294 6.719115 7.706061 8.998558 7.300477 8.798867 7.897301 6.864848 7.544714 9.221680 8.903910 7.309172 6.215145 6.003564 3.361251 2.374727 5.005300 0.000000 9.465145 4.658463 7.147207 5.342413 6.203093 7.257131 7.542545 8.428329 6.527375 8.339820 9.130896 5.001798 3.437707 2.176804 2.770535 3.920448 2.170506 3.424895 1.095507 2.848883 3.452958 3.338177 4.330744 4.237529 4.671509 6.752215 8.323874 8.351044 9.192133 7.035200 6.927856 7.778280 8.905359 10.147042 8.638415 4.831007 4.706796 3.008501 3.819784 2.488652 4.346141 0.000000 12.475872 8.002986 10.497726 7.641732 8.788088 9.954141 10.843120 11.701404 10.083396 11.348879 12.153263 8.594050 6.633180 3.993720 2.759799 6.444245 5.687930 5.246329 4.298715 2.177129 1.097478 3.433738 2.177750 3.915941 3.441613 10.040598 11.731077 11.567518 12.585484 10.685375 10.443612 10.578383 11.846978 13.140981 11.455824 8.529616 8.231426 2.347923 3.397564 6.193027 5.502705 3.726753 0.000000 11.452992 5.968465 8.958340 5.433518 6.506942 7.614105 9.816611 9.900243 8.184386 10.637512 10.708189 6.842547 4.771528 2.894954 2.761855 4.442741 4.305647 3.538432 3.377693 2.177566 3.431855 1.096764 3.918360 2.177181 3.444060 9.298708 10.603473 9.432772 10.689847 8.843190 8.109023 10.053235 11.430916 11.545420 10.126638 6.546374 7.069589 3.819838 2.943546 5.002303 3.825648 3.527483 4.340019 0.000000 14.450660 9.615062 12.232651 9.522480 10.646931 11.805936 12.593781 13.479140 11.587690 13.291371 14.114529 10.061049 8.299240 5.846023 4.737850 8.275017 7.203089 7.148248 5.893479 3.452719 2.178574 3.917636 1.096033 3.438597 2.179339 11.745317 13.370989 13.317927 14.268425 12.049084 11.897669 12.628289 13.774339 15.110821 13.510580 9.746002 9.783491 4.701835 5.299124 7.498225 7.453462 5.095630 2.503521 5.014369 0.000000 13.581714 8.004218 10.944370 7.860116 8.857365 9.912513 11.727158 11.952236 9.983508 12.694575 12.894294 8.617886 6.904932 5.158552 4.737881 6.832571 6.174305 6.006549 5.263105 3.451404 3.914564 2.175555 3.437431 1.096105 2.180315 11.124075 12.399521 11.514530 12.631640 10.455406 9.914821 12.196510 13.424163 13.748417 12.406063 8.072627 8.834053 5.584889 5.016195 6.555165 6.314153 4.957042 5.012038 2.503830 4.346501 0.000000 14.952272 9.625590 12.437371 9.621216 10.685849 11.798611 12.994629 13.599227 11.554064 13.898053 14.450696 10.080972 8.419589 6.295968 5.474966 8.439743 7.410750 7.451860 6.282843 3.947112 3.444427 3.444857 2.181448 2.183550 1.095813 12.234442 13.679675 13.305143 14.298958 11.957032 11.678541 13.349648 14.491181 15.389761 13.935226 9.558250 10.053068 5.922270 5.916463 7.660225 7.778604 5.605347 4.347939 4.349607 2.514483 2.514734 0.000000 C19H22N4O2 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 0 316.2288999999998 AuxInfo=1/0/N:25,23,24,21,22,19,17,7,8,9,10,11,12,15,18,20,14,16,13,6,4,5,3,1,2/E:(2,3)(4,5)(8,9)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,15.3,16.3,17.3,18.3,19.3,20.1,21.2,22.2/rA:47OONN2N2N1CCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s3;s3;s3;s1s7;s1s8;s2s9;s2;;s14;s4s13;s13;s14s16;s14s17;s15;s20;s20;s21;s22;s23s24;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s17;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5661267 0.0753437 0.0722644 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= 18915 NPrTT= 96732 LenC2= 14715 LenP2D= 45094. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 4.73D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 275 276 276 276 276 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1104.74380656421 -1104.10523853487 0.638568029340 -1104.75078367998 -0.645545145109 -1104.84425232004 -0.093468640064 -1104.96991325764 -0.125660937597 -1105.09863760578 -0.128724348140 -1105.12124979823 -0.022612192450 -1105.12343417807 -0.002184379839 -1105.12397876073 -0.000544582656 -1105.12400024857 -0.000021487844 -1105.12400482089 -0.000004572323 -1105.12440235267 -0.000397531775 -1105.12440755317 -0.000005200505 -1105.12439348111 0.000014072064 -1105.12440809019 -0.000014609084 -1105.12440903562 -0.000000945423 -1105.12440904937 -0.000000013752 -1105.12440905051 -0.000000001141 -1105.12440905065 -0.000000000141 -1105.12440905070 -0.000000000052 -1105.12440905 20 1.099648375848e+03 -6.615645266235e+03 2.389903557621e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281968 IEndB= 281968 NGot= 939524096 MDV= 939345499 LenX= 939345499 LenY= 939258622 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523328 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= 650000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.84D-14 1.00D-09 XBig12= 7.63D+02 1.32D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.84D-14 1.00D-09 XBig12= 1.05D+03 7.96D+00. 141 vectors produced by pass 2 Test12= 1.84D-14 1.00D-09 XBig12= 3.92D+00 2.77D-01. 141 vectors produced by pass 3 Test12= 1.84D-14 1.00D-09 XBig12= 2.18D-03 4.10D-03. 93 vectors produced by pass 4 Test12= 1.84D-14 1.00D-09 XBig12= 3.74D-07 5.73D-05. 12 vectors produced by pass 5 Test12= 1.84D-14 1.00D-09 XBig12= 4.02D-11 1.00D-06. 2 vectors produced by pass 6 Test12= 1.84D-14 1.00D-09 XBig12= 5.52D-15 4.74D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 671 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 355.518 47.702 207.996 -17.821 -1.590 185.572 645.249 131.753 410.562 -76.420 -12.657 351.472 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6384.700S 2017-07-16T18:46:46.000+02:00 -18.80195 -18.75438 -14.15786 -14.07184 -14.06412 -13.99477 -9.97595 -9.96645 -9.96344 -9.93750 -9.93502 -9.93255 -9.92497 -9.91861 -9.91780 -9.91695 -9.91616 -9.91159 -9.90969 -9.90912 -9.90741 -9.90676 -9.90622 -9.90543 -9.90328 -1.04324 -0.98147 -0.92770 -0.90709 -0.84297 -0.79268 -0.77703 -0.72808 -0.70621 -0.70305 -0.69659 -0.67452 -0.67165 -0.63209 -0.61107 -0.59942 -0.58529 -0.57321 -0.54625 -0.54039 -0.53218 -0.50473 -0.49984 -0.47820 -0.46413 -0.46022 -0.45505 -0.44884 -0.42742 -0.42236 -0.41961 -0.41721 -0.41456 -0.41054 -0.40637 -0.40145 -0.39820 -0.38606 -0.38042 -0.37395 -0.36806 -0.36561 -0.35947 -0.35556 -0.34744 -0.34431 -0.33512 -0.33286 -0.32812 -0.31319 -0.31224 -0.30670 -0.30199 -0.29703 -0.29310 -0.28324 -0.27142 -0.25744 -0.25281 -0.22654 -0.22109 -0.21482 -0.19979 -0.18550 -0.16815 -0.07649 -0.06608 -0.04161 -0.03949 -0.03164 -0.00719 0.03422 0.05306 0.07368 0.08059 0.08528 0.09072 0.09314 0.09820 0.09935 0.09997 0.10955 0.11115 0.11868 0.12661 0.12748 0.13034 0.13267 0.13617 0.14179 0.14795 0.14994 0.15163 0.15254 0.16003 0.16274 0.16480 0.16838 0.17443 0.17864 0.18651 0.19022 0.19111 0.19901 0.20352 0.21152 0.21440 0.21662 0.22486 0.23223 0.23603 0.23948 0.24526 0.24838 0.26257 0.26607 0.26951 0.27390 0.28028 0.28900 0.29453 0.29687 0.30577 0.31140 0.31569 0.31698 0.32452 0.32933 0.33009 0.33596 0.34137 0.34408 0.34694 0.34897 0.35380 0.36005 0.36431 0.36764 0.36958 0.37394 0.37783 0.38348 0.38600 0.39195 0.39621 0.40284 0.40410 0.40804 0.41381 0.42208 0.42484 0.42757 0.42861 0.43623 0.44313 0.44596 0.45059 0.45422 0.46388 0.47179 0.47976 0.49556 0.50043 0.50731 0.51532 0.52416 0.53469 0.54644 0.56125 0.57527 0.57745 0.59013 0.60190 0.61053 0.62170 0.62316 0.63308 0.64081 0.65051 0.66023 0.66541 0.66768 0.70118 0.70855 0.73311 0.74435 0.74770 0.76998 0.77371 0.79713 0.80675 0.83316 0.84366 0.86283 0.87155 0.89699 0.90221 0.91010 0.91111 0.91770 0.92189 0.94402 0.95538 0.96208 0.96756 0.97987 0.98315 0.98892 1.00056 1.02094 1.02486 1.03712 1.04779 1.06554 1.07112 1.07603 1.08770 1.09018 1.11091 1.12922 1.14194 1.14974 1.15360 1.15648 1.17223 1.17849 1.19748 1.20984 1.24158 1.25416 1.25967 1.30522 1.34038 1.36328 1.37097 1.37626 1.38919 1.46405 1.48774 1.48967 1.52814 1.54108 1.71253 1.81795 22.27079 22.35675 22.46128 22.51463 22.53617 22.54643 22.55655 22.55803 22.58875 22.59454 22.63746 22.64170 22.65053 22.65332 22.67413 22.69504 22.72287 22.77505 22.78171 31.19280 31.51648 31.53341 31.55602 41.52767 41.56334 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 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 H H H H H H H H H H H H H H H H H H H H H H -0.249322 -0.274849 -0.093427 -0.083419 0.035396 -0.093591 -0.345215 -0.355766 -0.361134 -0.311757 -0.321491 -0.263205 0.280560 0.545103 -0.707391 0.113549 -0.324333 -0.597230 -0.398539 0.496676 -0.449487 -0.374139 -0.222041 -0.226696 -0.248972 0.196631 0.193227 0.236619 0.192211 0.184514 0.224921 0.194514 0.211663 0.212677 0.204489 0.205201 0.215352 0.225922 0.229399 0.247432 0.258901 0.245340 0.231806 0.241631 0.225111 0.225124 0.228035 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 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 -0.249322 -0.274849 -0.093427 -0.083419 0.035396 -0.093591 0.044643 0.073064 0.048302 0.094420 0.095675 0.157349 0.280560 0.545103 -0.252069 0.113549 -0.076902 -0.338329 -0.153200 0.496676 -0.217681 -0.132508 0.003070 -0.001572 -0.020937 0.00000 -9.43127577e-01 -1.35293507e+00 -4.76512432e-01 3.55517822e+02 4.77020829e+01 2.07995516e+02 -1.78208741e+01 -1.59038261e+00 1.85572109e+02 -4.4925 -2.9876 -1.0316 -0.0007 0.0003 0.0007 13.6265 18.3719 26.5054 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.8026 16.5547 25.9680 31.6724 40.4236 46.9689 61.8384 77.8763 92.4170 132.5803 145.6262 152.8138 201.9527 216.5190 227.7277 232.2635 245.6444 274.3314 308.4160 322.5010 338.6456 349.1090 384.4354 400.5871 404.1827 430.7252 440.7447 456.4871 457.2600 473.4916 493.3556 495.9677 553.1057 566.8805 583.9729 617.3534 625.2922 653.0735 704.0699 719.1551 727.2183 732.1191 738.9690 762.9374 797.5533 804.8284 820.5922 842.8967 855.4752 877.7337 887.5012 901.5066 912.4646 920.6937 936.4045 942.4733 959.4825 977.5448 990.6206 995.4511 1009.5546 1021.2705 1026.1908 1028.1595 1051.9385 1063.8221 1071.5543 1081.6353 1092.0856 1103.7063 1145.1731 1150.3309 1160.1386 1171.1325 1184.6201 1187.6451 1191.0705 1197.0366 1215.6351 1216.7949 1232.9151 1247.8249 1270.6788 1274.4035 1292.3039 1294.9223 1297.1438 1331.1794 1332.1469 1338.9600 1343.4188 1356.6854 1366.2375 1371.1598 1381.7962 1386.5541 1392.5112 1421.0816 1439.8791 1443.9079 1444.7637 1451.0136 1453.5564 1461.8366 1465.0052 1467.6249 1483.6816 1496.9709 1575.4325 1593.1800 1611.8145 1615.2030 2061.9673 2851.2417 2858.7671 2873.6491 2955.5442 2959.1691 2966.4258 2971.9687 3016.2993 3018.2075 3020.8865 3042.6095 3049.3476 3079.4921 3087.5106 3113.8261 3119.3473 3132.5739 3137.0747 3143.3989 3147.1330 3161.6175 3162.4312 5.2728 5.7423 4.9007 4.8489 5.1176 3.2881 7.7961 5.8667 4.8970 4.7697 6.2662 5.6470 3.2410 4.4749 5.5215 4.1252 1.8579 3.0442 4.2161 3.2912 2.8206 2.6312 2.3727 3.2141 2.8231 5.5405 8.7792 3.7399 3.5069 2.7449 3.6794 5.5990 4.7327 4.0788 1.9827 6.3800 4.7406 7.0485 2.1687 3.9027 2.3454 2.9119 4.2291 2.3922 2.1236 3.9413 1.9587 1.5966 1.2474 2.9861 1.4756 2.6368 2.3146 1.9358 1.6226 1.7376 1.9081 1.3901 6.1977 1.3208 3.1505 2.1941 2.2088 2.1514 2.3008 2.2781 3.2448 1.5859 3.1894 2.2558 2.1799 1.4875 2.0480 1.0601 1.2606 1.1520 1.0630 2.0045 1.8350 1.2585 3.8803 1.2925 1.2880 1.4953 1.6949 1.3658 1.3860 1.2930 1.7486 2.1659 1.2824 1.4450 1.4443 1.2974 6.8057 2.2976 2.2798 3.9262 2.0947 1.0818 1.0863 1.0917 1.0934 1.1619 1.1189 1.1341 2.2112 2.6092 7.3390 6.0797 6.4003 6.2816 13.9594 1.0704 1.0700 1.0696 1.0662 1.0564 1.0660 1.0599 1.0897 1.1003 1.1034 1.0907 1.0895 1.0970 1.0984 1.0869 1.0864 1.0912 1.0882 1.0960 1.0920 1.1015 1.0951 0.0005 0.0009 0.0019 0.0029 0.0049 0.0043 0.0176 0.0210 0.0246 0.0494 0.0783 0.0777 0.0779 0.1236 0.1687 0.1311 0.0661 0.1350 0.2363 0.2017 0.1906 0.1889 0.2066 0.3039 0.2717 0.6056 1.0048 0.4592 0.4320 0.3626 0.5276 0.8115 0.8531 0.7723 0.3984 1.4327 1.0921 1.7712 0.6334 1.1892 0.7308 0.9196 1.3607 0.8204 0.7959 1.5042 0.7771 0.6683 0.5378 1.3555 0.6848 1.2626 1.1354 0.9668 0.8383 0.9094 1.0350 0.7827 3.5834 0.7711 1.8918 1.3483 1.3704 1.3400 1.5000 1.5190 2.1952 1.0932 2.2412 1.6190 1.6843 1.1597 1.6241 0.8567 1.0423 0.9574 0.8885 1.6922 1.5977 1.0978 3.4752 1.1857 1.2253 1.4309 1.6678 1.3493 1.3740 1.3500 1.8283 2.2878 1.3636 1.5671 1.5884 1.4371 7.6562 2.6026 2.6047 4.6716 2.5587 1.3288 1.3359 1.3543 1.3611 1.4629 1.4149 1.4393 2.8678 3.4450 10.7321 9.0921 9.7967 9.6555 34.9687 5.1270 5.1520 5.2040 5.4875 5.4504 5.5267 5.5155 5.8411 5.9057 5.9329 5.9493 5.9691 6.1292 6.1691 6.2093 6.2281 6.3091 6.3094 6.3806 6.3721 6.4871 6.4528 0.2447 0.2390 0.0432 0.1799 0.1150 0.4879 0.5042 1.5662 1.4479 0.9866 0.8229 0.4415 2.1542 1.7283 1.1832 1.5776 2.3447 11.5470 6.9320 1.1833 4.1861 1.7808 0.6025 4.1819 0.6230 0.3025 0.8927 3.1999 8.4925 1.2811 0.4112 0.8709 3.9089 40.7686 6.7664 1.7147 8.1936 9.9919 38.1089 6.7776 30.7510 10.4569 2.3076 33.7014 30.1284 14.0334 11.9994 0.0402 0.0516 25.2459 19.0845 5.3122 22.6168 7.7076 13.2124 26.6721 8.6182 0.1292 0.4002 0.7195 31.3079 12.9729 11.4847 15.4685 25.7135 2.4234 50.5884 14.4419 40.6971 2.5645 38.8005 29.0775 12.9587 0.2035 0.6859 1.5154 0.7988 3.8080 28.1321 7.2926 117.8385 38.2219 2.7705 7.9138 23.3413 13.8126 11.9564 2.7793 19.9093 26.5913 9.9668 15.3585 3.6647 0.3891 1.8504 6.9831 5.9112 39.0462 6.5031 3.0561 1.2909 11.7911 7.2678 34.3613 35.5555 37.7724 24.4375 113.0511 3.3596 1.2319 29.9808 4.4467 668.4546 61.0410 50.0058 204.9328 44.9667 53.3401 72.0399 28.3531 45.8110 11.1183 32.0559 13.4895 39.9070 41.4912 44.4753 8.7872 3.4561 12.9269 8.3153 44.5736 6.2144 27.4361 9.3264 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.09 0.12 0.09 -0.01 -0.05 -0.10 -0.01 0.03 0.00 0.00 -0.07 -0.03 -0.01 -0.05 -0.08 -0.03 -0.03 -0.12 -0.02 0.06 0.05 -0.01 0.04 0.01 0.04 -0.01 -0.03 -0.09 0.11 0.07 -0.07 0.09 0.03 0.03 -0.04 -0.07 0.01 -0.07 -0.06 0.05 -0.12 0.05 0.07 -0.15 0.10 0.01 -0.08 -0.02 0.03 -0.08 -0.04 0.03 -0.11 0.04 0.05 -0.11 0.01 0.04 -0.03 0.06 0.00 -0.03 -0.01 0.05 0.09 0.08 -0.03 0.09 -0.05 0.02 0.21 0.04 -0.02 0.21 -0.02 -0.02 0.05 0.03 0.01 0.05 0.10 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