Gaussian 09 GINC-KIMIK2025 CBGUSER 000099983 EM64L-G09RevD.01 27-Jun-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 316.1875999999998 0 1 AuxInfo=1/0/N:24,22,21,19,15,23,14,18,13,12,20,17,11,16,10,6,9,8,7,5,4,3,2,1/CRV:6.3,8.3,11.3,12.3,14.3,17.2,18.2,19.2/rA:46OOOONNN2N2N2NCCCCCC3C3C3CC3CCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s5;s2s11;s3s12;s1s13;s4s14;s5s6s7;s5s8;s7s17;s6;s9s10s18;s19;s21;s8s9;s22;s11;s12;s13;s14;s15;s15;s2;s3;s6;s19;s19;s4;s21;s21;s22;s22;s23;s10;s10;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13415.inp" -scrdir="/scratch/" chk=000099983.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 000099983 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 17 18 19 19 19 21 21 21 22 22 22 23 24 24 24 11 14 12 31 13 32 15 36 11 16 17 16 19 33 16 18 17 23 20 23 20 42 43 12 25 13 26 14 27 15 28 29 30 18 20 21 34 35 22 37 38 24 39 40 41 44 45 46 1.4376 1.4373 1.4247 0.9726 1.4255 0.9698 1.4183 0.9724 1.4647 1.3722 1.3682 1.3543 1.4614 1.0157 1.3167 1.3723 1.3415 1.3507 1.3548 1.355 1.4055 1.0109 1.011 1.5284 1.0943 1.5157 1.0954 1.5226 1.0938 1.5236 1.0961 1.094 1.0944 1.3858 1.3913 1.5251 1.0965 1.0967 1.5303 1.0975 1.0975 1.5208 1.0961 1.096 1.0848 1.0946 1.0944 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 11 12 13 15 11 11 16 16 16 19 16 17 20 20 20 42 1 1 1 5 5 12 2 2 2 11 11 13 3 3 3 12 12 14 1 1 1 13 13 15 4 4 4 14 14 29 5 5 6 5 5 8 7 7 17 6 6 6 21 21 34 9 9 10 19 19 19 22 22 37 21 21 21 24 24 39 8 8 9 22 22 22 44 44 45 1 2 3 4 5 5 5 6 6 6 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 14 31 32 36 16 17 17 19 33 33 18 23 23 42 43 43 5 12 25 12 25 25 11 13 26 13 26 26 12 14 27 14 27 27 13 15 28 15 28 28 14 29 30 29 30 30 6 7 7 8 18 18 17 20 20 21 34 35 34 35 35 10 18 18 22 37 38 37 38 38 24 39 40 39 40 40 9 41 41 44 45 46 45 46 46 109.0851 107.4134 108.6953 107.1298 127.2832 125.8941 106.8225 124.7392 120.7701 114.4119 104.8526 110.4659 117.5073 120.3575 119.2243 120.4181 109.3793 108.2082 105.4134 113.4679 107.5368 112.5062 108.5041 110.0026 107.7284 104.2413 113.3799 112.8955 109.2105 108.2136 107.9775 104.1328 114.1075 113.0108 106.0708 108.4149 106.787 113.368 112.2869 109.574 108.8468 107.3158 108.6714 111.7877 110.8513 109.2551 119.2655 112.2826 128.4519 127.4559 105.3174 127.2267 110.7249 132.3969 116.8783 112.4276 108.9956 108.9665 109.4987 109.3311 107.4962 120.215 119.0902 120.6946 112.5962 109.4353 109.1464 109.5691 109.497 106.4052 111.4104 109.818 109.7825 109.094 109.3706 107.2699 128.8317 115.6419 115.5264 110.9825 110.2466 111.0153 108.0963 108.3134 108.0815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 14 14 14 11 11 11 31 31 31 32 32 32 36 36 36 16 16 16 17 17 17 11 11 17 17 11 11 16 16 19 19 33 33 16 16 16 33 33 33 18 18 16 16 23 23 17 17 23 23 20 20 42 42 43 43 1 1 1 5 5 5 25 25 25 2 2 2 11 11 11 26 26 26 3 3 3 12 12 12 27 27 27 1 1 1 13 13 13 28 28 28 5 5 8 8 7 7 17 17 6 6 6 34 34 34 35 35 35 19 19 19 37 37 37 38 38 38 21 21 21 39 39 39 40 40 40 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 11 11 11 14 14 14 12 12 12 13 13 13 15 15 15 11 11 11 11 11 11 16 16 16 16 17 17 17 17 16 16 16 16 19 19 19 19 19 19 16 16 18 18 17 17 23 23 20 20 23 23 20 20 20 20 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 5 12 25 13 15 28 11 13 26 12 14 27 14 29 30 1 12 25 1 12 25 6 7 6 7 8 18 8 18 5 7 5 7 21 34 35 21 34 35 5 6 17 20 5 18 9 41 10 18 8 41 9 18 9 18 2 13 26 2 13 26 2 13 26 3 14 27 3 14 27 3 14 27 1 15 28 1 15 28 1 15 28 4 29 30 4 29 30 4 29 30 7 20 7 20 9 10 9 10 22 37 38 22 37 38 22 37 38 24 39 40 24 39 40 24 39 40 44 45 46 44 45 46 44 45 46 132.724 8.6605 -111.9157 -23.8208 98.2495 -143.7641 -64.6876 -178.1345 58.427 -62.253 50.5062 173.1501 179.5582 -59.2949 58.7377 145.7363 -93.3452 31.7428 -34.0986 86.82 -148.092 0.0814 -179.9035 179.9416 -0.0432 -0.0864 179.9065 -179.9491 0.0438 -179.9794 0.0027 3.4337 -176.5841 176.9231 -61.4777 55.5562 -6.2973 115.3019 -127.6642 0.0226 -179.9605 0.0065 179.9762 179.9896 -0.0018 0.0081 179.9652 -179.8328 -0.0196 0.0026 -179.9545 179.9533 0.1432 -0.1398 -179.9499 -107.2534 9.946 133.1087 131.1711 -111.6294 11.5332 8.7963 125.9958 -110.8416 -151.8569 92.7355 -30.9267 91.9853 -23.4224 -147.0845 -31.4922 -146.8999 89.438 -86.7535 154.3917 29.5357 29.354 -89.5008 145.6432 153.7247 34.8699 -89.9861 62.0358 -56.3324 -178.4923 179.5323 61.1641 -60.9959 -54.1612 -172.5294 65.3107 -0.0321 179.993 179.9608 -0.0141 -179.9436 -0.1314 0.0247 179.8369 -178.8799 59.0088 -57.0655 59.808 -62.3033 -178.3775 -57.7215 -179.8328 64.0929 177.537 56.5534 -61.1552 -60.4274 178.5891 60.8805 55.9214 -65.0621 177.2293 60.1365 179.875 -60.3839 -178.4575 -58.719 61.0221 -61.4112 58.3274 178.0685 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 269 276 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 90670 LenC2= 14918 LenP2D= 46069. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 1.27D-03 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 66 out of a maximum of 269 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00145 0.00207 0.00240 0.00319 0.00408 0.00437 0.00472 0.00745 0.00832 0.01101 0.01373 0.01620 0.01627 0.01866 0.01892 0.02160 0.02198 0.02287 0.02459 0.02525 0.02949 0.03422 0.03589 0.03636 0.03691 0.04034 0.04339 0.04369 0.04697 0.04871 0.04873 0.04884 0.05156 0.05387 0.05475 0.05560 0.05598 0.05612 0.06060 0.06196 0.06224 0.06633 0.06928 0.07341 0.08253 0.08379 0.08529 0.09236 0.09709 0.11224 0.12128 0.12224 0.12386 0.12622 0.13138 0.14039 0.14973 0.15883 0.15980 0.15996 0.15999 0.16008 0.16037 0.16165 0.16540 0.17025 0.18827 0.20387 0.21704 0.21807 0.22000 0.22280 0.22403 0.23220 0.23650 0.24843 0.24962 0.25035 0.25690 0.26843 0.27074 0.27381 0.29109 0.29433 0.29776 0.30361 0.30785 0.31351 0.32220 0.33864 0.33965 0.34049 0.34083 0.34107 0.34149 0.34195 0.34246 0.34265 0.34274 0.34304 0.34322 0.34368 0.34457 0.34935 0.35431 0.35797 0.36034 0.36761 0.37057 0.40670 0.41627 0.41901 0.45095 0.45384 0.45504 0.45628 0.45800 0.45825 0.47809 0.48436 0.50209 0.50668 0.52640 0.52785 0.52852 0.53356 0.55241 0.56855 0.60642 0.65444 1.19500 RFO step: Lambda=-3.53989936D-08. 1 2 3 0.00136488 0.00000110 0.00000000 0.00000085 0.00000013 0.00000013 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 2.76780 2.82585 2.77835 1.87142 2.72779 1.94849 2.77800 1.87072 2.78872 2.68957 2.65999 2.59216 2.79001 1.93571 2.55630 2.65816 2.58048 2.59556 2.60716 2.56609 2.58847 1.92298 1.92281 2.90790 2.08323 2.96650 2.08908 2.96877 2.09053 2.86631 2.09442 2.09849 2.10001 2.68419 2.68700 2.90982 2.08755 2.09899 2.92070 2.09366 2.09910 2.91680 2.09540 2.09531 2.06625 2.09031 2.08835 2.09056 1.84324 1.89502 1.86507 1.90850 2.12961 2.30634 1.84601 2.10197 2.04331 2.04898 1.80907 1.97576 2.06629 2.08845 2.07932 2.11504 1.94055 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0.00001 0.00000 -0.00001 -0.00030 -0.00028 -0.00036 0.00057 0.00054 0.00045 -0.00002 -0.00006 0.00006 -0.00060 -0.00064 -0.00061 0.00055 0.00072 0.00072 0.00041 0.00042 0.00049 0.00058 0.00058 0.00065 0.00015 0.00016 0.00002 0.00003 -0.00040 -0.00015 -0.00025 0.00000 -0.00009 -0.00010 -0.00026 -0.00027 0.00016 0.00013 0.00012 0.00031 0.00028 0.00027 -0.00004 -0.00003 0.00004 0.00012 0.00027 -0.00003 -0.00010 -0.00006 -0.00031 0.00005 0.00009 0.00005 0.00034 -0.00003 0.00015 -0.00022 -0.00024 -0.00013 -0.00026 -0.00023 -0.00011 -0.00024 -0.00025 -0.00013 -0.00027 0.00058 0.00062 0.00058 0.00044 0.00048 0.00044 0.00048 0.00052 0.00048 -0.00056 -0.00054 -0.00050 -0.00065 -0.00062 -0.00058 -0.00059 -0.00056 -0.00053 -0.00002 -0.00013 -0.00011 -0.00011 -0.00022 -0.00020 -0.00003 -0.00014 -0.00012 -0.00002 -0.00009 0.00022 0.00015 -0.00024 0.00014 -0.00016 0.00022 0.00016 0.00015 0.00014 0.00019 0.00018 0.00017 0.00022 0.00021 0.00020 0.00020 0.00018 0.00019 0.00020 0.00018 0.00019 0.00018 0.00016 0.00017 0.00041 0.00042 0.00041 0.00042 0.00043 0.00042 0.00042 0.00043 0.00042 -0.00011 0.00005 0.00005 0.00001 0.00001 0.00007 0.00000 0.00000 0.00013 -0.00010 0.00006 0.00002 -0.00005 -0.00003 0.00003 -0.00001 0.00007 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00005 0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00015 -0.00002 -0.00029 0.00001 0.00007 -0.00010 0.00004 0.00007 0.00011 0.00012 0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00007 0.00004 0.00002 -0.00011 -0.00005 0.00017 0.00011 0.00010 -0.00010 -0.00008 -0.00001 -0.00001 -0.00009 0.00003 0.00015 0.00005 -0.00008 -0.00007 -0.00022 0.00013 -0.00001 0.00000 0.00023 -0.00013 -0.00002 0.00004 -0.00002 0.00014 -0.00014 0.00000 0.00004 -0.00002 -0.00001 0.00011 -0.00004 -0.00007 0.00000 -0.00004 0.00005 0.00006 -0.00003 0.00003 0.00000 -0.00005 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0.00022 -0.00003 -0.00024 -0.00014 0.00007 0.00017 0.00059 0.00054 0.00052 0.00058 0.00053 0.00051 0.00063 0.00058 0.00057 0.00119 0.00119 0.00120 0.00126 0.00125 0.00126 0.00124 0.00124 0.00124 0.00128 0.00133 0.00130 0.00127 0.00131 0.00129 0.00128 0.00132 0.00130 2.76768 2.82590 2.77840 1.87143 2.72780 1.94856 2.77800 1.87072 2.78885 2.68948 2.66005 2.59217 2.78996 1.93568 2.55633 2.65815 2.58055 2.59557 2.60714 2.56607 2.58847 1.92298 1.92281 2.90789 2.08322 2.96648 2.08907 2.96878 2.09054 2.86626 2.09444 2.09846 2.10001 2.68418 2.68700 2.90981 2.08756 2.09899 2.92072 2.09366 2.09909 2.91681 2.09539 2.09532 2.06626 2.09030 2.08834 2.09056 1.84310 1.89500 1.86478 1.90851 2.12968 2.30624 1.84605 2.10204 2.04343 2.04911 1.80908 1.97576 2.06628 2.08847 2.07932 2.11504 1.94048 1.84203 1.85997 1.99699 1.88495 1.93506 1.81860 1.97306 1.93136 1.82388 1.98317 1.92994 1.98283 1.97850 1.86030 1.82225 1.89796 1.92149 1.84275 1.90628 1.90852 1.98854 1.90500 1.91072 1.88239 1.94849 1.93256 1.90522 1.88382 1.90989 2.10196 1.97604 2.20516 2.26578 1.83657 2.18014 1.95426 2.28865 2.03928 1.93099 1.88324 1.92851 1.93254 1.92523 1.86177 2.07271 2.08249 2.12796 1.95716 1.90770 1.91425 1.91590 1.90279 1.86370 1.96541 1.90810 1.90615 1.91209 1.91219 1.85672 2.22143 2.02763 2.03408 1.93806 1.94331 1.93814 1.88141 1.87904 1.88117 1.48969 -0.68511 -2.74353 0.57613 2.72125 -1.47136 3.06543 1.09582 -1.07983 -0.72114 1.35551 -2.81106 -3.10667 -1.01371 1.11894 1.36591 -2.83267 -0.66881 -1.83660 0.24801 2.41187 -0.10627 3.02864 3.08225 -0.06603 0.16055 -3.02026 -3.03470 0.06767 3.08417 -0.04979 -0.50843 2.64079 -2.94270 -0.82613 1.20317 0.65133 2.76790 -1.48599 0.03301 -3.11573 0.01288 3.10412 3.13992 0.04449 -0.01191 3.14018 -3.11999 0.01492 -0.01697 3.11410 3.12088 -0.01385 0.00794 -3.12678 -1.56120 0.51317 2.61845 2.58297 -1.62585 0.47943 0.44612 2.52049 -1.65741 -2.30829 1.81086 -0.23990 2.00850 -0.15553 -2.20629 -0.13188 -2.29591 1.93651 -2.41016 1.78126 -0.36030 -0.24335 -2.33512 1.80651 1.79115 -0.30061 -2.44217 1.28661 -0.83346 -2.90787 -2.94101 1.22209 -0.85231 -0.80260 -2.92267 1.28611 -0.05237 3.13173 3.05249 -0.04660 -3.07540 0.05929 0.01385 -3.13464 -3.12494 1.02949 -1.00826 1.07110 -1.05766 -3.09541 -0.98570 -3.11446 1.13098 -3.13931 1.01415 -1.01085 -1.01524 3.13822 1.11322 1.02061 -1.10911 -3.13411 1.04349 3.14012 -1.04670 -3.11223 -1.01560 1.08077 -1.08155 1.01507 3.11145 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000008 0.008248 0.001365 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.186954e-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 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 17 18 19 19 19 21 21 21 22 22 22 23 24 24 24 11 14 12 31 13 32 15 36 11 16 17 16 19 33 16 18 17 23 20 23 20 42 43 12 25 13 26 14 27 15 28 29 30 18 20 21 34 35 22 37 38 24 39 40 41 44 45 46 1.4647 1.4954 1.4702 0.9903 1.4435 1.0311 1.4701 0.9899 1.4757 1.4233 1.4076 1.3717 1.4764 1.0243 1.3527 1.4066 1.3655 1.3735 1.3796 1.3579 1.3698 1.0176 1.0175 1.5388 1.1024 1.5698 1.1055 1.571 1.1063 1.5168 1.1083 1.1105 1.1113 1.4204 1.4219 1.5398 1.1047 1.1107 1.5456 1.1079 1.1108 1.5435 1.1088 1.1088 1.0934 1.1061 1.1051 1.1063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 11 12 13 15 11 11 16 16 16 19 16 17 20 20 20 42 1 1 1 5 5 12 2 2 2 11 11 13 3 3 3 12 12 14 1 1 1 13 13 15 4 4 4 14 14 29 5 5 6 5 5 8 7 7 17 6 6 6 21 21 34 9 9 10 19 19 19 22 22 37 21 21 21 24 24 39 8 8 9 22 22 22 44 44 45 1 2 3 4 5 5 5 6 6 6 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 14 31 32 36 16 17 17 19 33 33 18 23 23 42 43 43 5 12 25 12 25 25 11 13 26 13 26 26 12 14 27 14 27 27 13 15 28 15 28 28 14 29 30 29 30 30 6 7 7 8 18 18 17 20 20 21 34 35 34 35 35 10 18 18 22 37 38 37 38 38 24 39 40 39 40 40 9 41 41 44 45 46 45 46 46 105.6101 108.5765 106.8605 109.3488 122.0175 132.1436 105.7688 120.434 117.0732 117.398 103.6518 113.2025 118.3898 119.6594 119.1363 121.1831 111.1851 105.5383 106.5672 114.4253 108.0021 110.8609 104.1916 113.0423 110.6646 104.5049 113.6279 110.5783 113.6131 113.3581 106.5785 104.4043 108.7497 110.0974 105.5942 109.2142 109.3507 113.9347 109.1353 109.4838 107.8543 111.6383 110.7284 109.1533 107.9425 109.4285 120.4311 113.2203 126.3473 129.813 105.23 124.9167 111.9712 131.1322 116.8391 110.6345 107.9034 110.4936 110.7263 110.3104 106.6728 118.757 119.3184 121.9234 112.1398 109.2999 109.6782 109.7709 109.0233 106.783 112.6103 109.327 109.214 109.5537 109.5598 106.3824 127.2775 116.1759 116.5441 111.0428 111.3426 111.0496 107.7954 107.6609 107.7836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 14 14 14 11 11 11 31 31 31 32 32 32 36 36 36 16 16 16 17 17 17 11 11 17 17 11 11 16 16 19 19 33 33 16 16 16 33 33 33 18 18 16 16 23 23 17 17 23 23 20 20 42 42 43 43 1 1 1 5 5 5 25 25 25 2 2 2 11 11 11 26 26 26 3 3 3 12 12 12 27 27 27 1 1 1 13 13 13 28 28 28 5 5 8 8 7 7 17 17 6 6 6 34 34 34 35 35 35 19 19 19 37 37 37 38 38 38 21 21 21 39 39 39 40 40 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 11 11 11 14 14 14 12 12 12 13 13 13 15 15 15 11 11 11 11 11 11 16 16 16 16 17 17 17 17 16 16 16 16 19 19 19 19 19 19 16 16 18 18 17 17 23 23 20 20 23 23 20 20 20 20 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 5 12 25 13 15 28 11 13 26 12 14 27 14 29 30 1 12 25 1 12 25 6 7 6 7 8 18 8 18 5 7 5 7 21 34 35 21 34 35 5 6 17 20 5 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-167.4644 73.681 -3.0004 179.4493 174.8821 -2.6682 -176.1938 3.4051 0.7896 -179.6116 -179.0793 58.9548 -57.7987 61.3362 -60.6296 -177.3831 -56.513 -178.4788 64.7677 -179.9376 58.0383 -57.986 -58.241 179.735 63.7106 58.4059 -63.6181 -179.6424 59.7141 179.8394 -60.0457 -178.3901 -58.2649 61.85 -62.0416 58.0836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 316.1875999999998 AuxInfo=1/0/N:24,22,21,19,15,23,14,18,13,12,20,17,11,16,10,6,9,8,7,5,4,3,2,1/CRV:6.3,8.3,11.3,12.3,14.3,17.2,18.2,19.2/rA:46OOOONNN2N2N2NCCCCCC3C3C3CC3CCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s5;s2s11;s3s12;s1s13;s4s14;s5s6s7;s5s8;s7s17;s6;s9s10s18;s19;s21;s8s9;s22;s11;s12;s13;s14;s15;s15;s2;s3;s6;s19;s19;s4;s21;s21;s22;s22;s23;s10;s10;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.269259 0.000000 3.021096 3.590719 0.000000 2.806796 4.513652 4.747180 0.000000 2.368403 3.548652 3.577982 5.119534 0.000000 4.184881 3.946473 5.526561 6.496847 2.352443 0.000000 4.521438 5.394309 5.375816 7.240898 2.233119 2.405326 0.000000 2.786067 5.052660 2.960423 5.268080 2.429857 4.729555 3.567779 0.000000 5.121966 7.169883 5.027372 7.593563 4.023085 5.789728 3.698782 2.440447 0.000000 6.456097 7.971315 6.677916 9.130867 4.617608 5.444612 3.040368 4.237123 2.393214 0.000000 1.437613 2.397409 3.117330 3.914315 1.464660 2.921528 3.645896 3.045199 5.153626 6.046703 0.000000 2.403269 1.424652 2.398176 4.364201 2.502799 3.658832 4.483299 3.677467 5.801188 6.779807 1.528352 0.000000 2.365503 2.409223 1.425466 3.767380 3.404601 5.048821 5.495472 3.581683 5.891735 7.341090 2.402723 1.515729 0.000000 1.437302 3.130576 2.388903 2.393600 3.468402 5.261542 5.673972 3.437091 5.877045 7.464770 2.341752 2.396371 1.522555 0.000000 2.402270 3.292550 3.717896 1.418328 4.552407 5.913847 6.773785 4.887902 7.318425 8.810405 3.194521 3.211825 2.545566 1.523641 0.000000 3.628718 4.188996 4.783024 6.258170 1.372202 1.354290 1.316703 3.509900 4.436885 4.277796 2.542258 3.431080 4.600589 4.771527 5.717371 0.000000 2.847274 4.632482 3.499510 5.610335 1.368199 3.480155 2.269268 1.341538 2.677018 3.668516 2.523288 3.360033 3.822822 3.831420 5.156709 2.200365 0.000000 4.142178 5.607319 4.704719 6.897739 2.189518 3.464314 1.372335 2.443229 2.367318 2.430570 3.617919 4.435457 5.099695 5.200950 6.482405 2.131520 1.385753 0.000000 5.627756 5.135915 6.900765 7.850289 3.730626 1.461386 3.010638 6.004499 6.687985 5.832123 4.378966 5.016830 6.455294 6.715641 7.301294 2.495063 4.691721 4.323640 0.000000 5.141400 6.848510 5.358482 7.805802 3.493295 4.816988 2.528624 2.831639 1.354804 1.405502 4.847801 5.584571 6.022043 6.096048 7.469787 3.507514 2.366312 1.391331 5.536537 0.000000 6.336807 5.302724 7.741447 8.177648 4.816278 2.482389 4.497506 7.210773 8.131875 7.355703 5.084099 5.582675 7.065206 7.317046 7.621979 3.779328 5.954761 5.765824 1.525116 7.025258 0.000000 7.829908 6.772901 9.181292 9.667402 6.192883 3.843150 5.481453 8.527097 9.179553 8.067622 6.584675 7.067261 8.561903 8.839712 9.144464 5.025876 7.225702 6.829527 2.541940 7.972047 1.530334 0.000000 4.091395 6.347673 3.917702 6.419301 3.539871 5.671922 4.006165 1.350734 1.355004 3.614402 4.365190 4.948948 4.790878 4.680093 6.137431 4.351442 2.211646 2.657109 6.798611 2.316736 8.129834 9.338142 0.000000 8.698380 7.336122 10.136552 10.213280 7.329954 5.002335 6.886886 9.728597 10.570061 9.560128 7.487956 7.881848 9.361780 9.615927 9.705713 6.285153 8.469420 8.206282 3.886869 9.401999 2.520718 1.520825 10.633375 0.000000 2.024965 2.429974 4.137113 3.932041 2.075724 2.598209 3.937993 3.994302 5.972960 6.611697 1.094305 2.194029 3.210795 2.976674 3.360312 2.690167 3.320082 4.211370 3.961617 5.521755 4.416471 5.933278 5.281046 6.709581 0.000000 3.251386 2.044488 2.515211 5.430381 2.579253 3.553095 4.145706 3.748351 5.553623 6.340220 2.205551 1.095399 2.188434 3.323779 4.274779 3.257133 3.294537 4.146393 4.785090 5.244480 5.470866 6.868657 4.868436 7.779809 2.903414 0.000000 3.305746 2.549012 2.047156 4.037836 4.429110 5.853344 6.489351 4.625489 6.897497 8.362368 3.338118 2.201868 1.093814 2.194680 2.680394 5.549776 4.898449 6.147066 7.207950 7.058273 7.667627 9.153937 5.779287 9.836571 3.979180 2.775078 0.000000 2.043808 4.181246 2.480885 2.600551 4.049623 6.081755 6.138807 3.309945 5.664365 7.521593 3.192573 3.313400 2.187529 1.096055 2.154482 5.411463 4.060496 5.440643 7.542293 6.120319 8.255384 9.764470 4.364450 10.602956 3.914919 4.094767 2.763819 0.000000 2.652915 2.670896 4.188937 2.032796 4.455777 5.393095 6.618818 5.321006 7.715279 8.954356 3.006038 3.004458 2.834621 2.180782 1.094035 5.441733 5.319366 6.552139 6.698995 7.678668 6.841106 8.346427 6.639432 8.799958 2.862555 4.086257 2.929227 3.074860 0.000000 3.361193 3.728735 3.915410 2.050150 5.440956 6.821017 7.674016 5.585663 8.018680 9.627448 4.087186 3.765276 2.819379 2.169363 1.094367 6.629285 5.977732 7.330130 8.202672 8.263708 8.477747 9.998170 6.779472 10.505117 4.325443 4.750487 2.539890 2.535788 1.784436 0.000000 3.722121 0.972565 4.296249 5.159107 3.490471 3.299636 5.050348 5.372214 7.309146 7.816710 2.579730 1.950593 3.243982 3.891830 4.065785 3.809568 4.715410 5.496623 4.343019 6.809478 4.389392 5.835609 6.637567 6.381073 2.347742 2.266132 3.491449 4.953933 3.324515 4.605038 0.000000 2.676854 3.945112 0.969829 4.796746 2.981103 5.138051 4.673129 1.995675 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AuxInfo=1/0/N:24,22,21,19,15,23,14,18,13,12,20,17,11,16,10,6,9,8,7,5,4,3,2,1/CRV:6.3,8.3,11.3,12.3,14.3,17.2,18.2,19.2/rA:46OOOONNN2N2N2NCCCCCC3C3C3CC3CCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s5;s2s11;s3s12;s1s13;s4s14;s5s6s7;s5s8;s7s17;s6;s9s10s18;s19;s21;s8s9;s22;s11;s12;s13;s14;s15;s15;s2;s3;s6;s19;s19;s4;s21;s21;s22;s22;s23;s10;s10;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.038812 0.000000 3.626009 3.661419 0.000000 2.982085 5.447455 4.576169 0.000000 2.425939 3.658290 3.807742 4.940096 0.000000 3.254564 4.994558 6.043831 5.541541 2.425891 0.000000 4.408495 5.861562 5.774197 6.472038 2.318132 2.431251 0.000000 4.065411 4.512713 2.705003 5.793306 2.511466 4.855061 3.648107 0.000000 6.145209 6.810534 4.974897 7.661538 4.123419 5.894899 3.774894 2.447401 0.000000 6.919258 8.004080 6.855820 8.548669 4.686814 5.504523 3.073928 4.217516 2.366012 0.000000 1.464655 2.374620 3.471959 4.370377 1.475724 2.904122 3.701932 3.276980 5.346775 6.144415 0.000000 2.391783 1.470238 2.522550 4.822854 2.534497 4.405204 4.812941 3.096344 5.452645 6.750980 1.538797 0.000000 2.442801 2.536264 1.443483 3.839648 3.286663 5.218029 5.519086 3.254358 5.680930 7.223600 2.458095 1.569806 0.000000 1.495378 3.398960 2.519902 2.414326 3.067633 4.509997 5.095505 3.709576 5.914893 7.101205 2.357986 2.481801 1.571007 0.000000 2.455545 4.245321 3.472643 1.470054 4.510961 5.569364 6.437301 5.145653 7.303203 8.482074 3.665372 3.713297 2.588851 1.516786 0.000000 3.203925 4.770262 5.184123 5.538752 1.423262 1.371710 1.352736 3.599347 4.528180 4.333558 2.535852 3.854667 4.631788 4.127187 5.423717 0.000000 3.522014 4.428631 3.560526 5.599263 1.407608 3.561666 2.343344 1.365532 2.739565 3.697966 2.635668 3.091781 3.599694 3.652230 5.146282 2.257411 0.000000 4.527902 5.664267 4.921835 6.488786 2.247083 3.513832 1.406638 2.470355 2.417929 2.440864 3.705515 4.422643 4.989366 4.838581 6.275860 2.169501 1.420410 0.000000 4.649709 6.386601 7.472529 6.641522 3.783393 1.476410 2.927641 6.068484 6.689208 5.774364 4.375911 5.864760 6.686606 5.902567 6.867116 2.472467 4.717769 4.281521 0.000000 5.795304 6.763694 5.498109 7.497400 3.579914 4.889611 2.575216 2.848428 1.379649 1.369760 4.987364 5.462235 5.889879 5.874016 7.290781 3.573610 2.421377 1.421897 5.496520 0.000000 5.201591 6.786899 8.410455 7.093984 4.887668 2.480547 4.427650 7.324451 8.159956 7.297903 5.093593 6.567449 7.428182 6.600995 7.353303 3.765955 6.010246 5.742287 1.539812 7.001412 0.000000 6.705028 8.310287 9.874769 8.400849 6.267359 3.859715 5.391174 8.616853 9.163432 7.961789 6.604745 8.081840 8.940640 8.070745 8.788037 5.017826 7.268165 6.781416 2.560001 7.905090 1.545568 0.000000 5.382051 5.808608 3.683631 6.870446 3.657490 5.814744 4.110312 1.373510 1.357916 3.597605 4.611284 4.429103 4.512967 4.955497 6.325055 4.469126 2.286720 2.721979 6.857212 2.351361 8.230821 9.403271 0.000000 7.557462 9.005164 10.917728 9.139973 7.452875 5.050602 6.836201 9.889392 10.606699 9.483550 7.558587 8.988999 9.857857 8.978971 9.534936 6.316719 8.566746 8.203254 3.940000 9.378760 2.570122 1.543505 10.764366 0.000000 2.069127 2.386695 4.473467 5.039003 2.097283 2.631495 3.938499 4.176461 6.078753 6.614923 1.102398 2.188910 3.364653 3.279328 4.390407 2.679708 3.382509 4.225785 4.001233 5.570561 4.474131 5.996290 5.458846 6.830996 0.000000 3.336254 2.128584 2.557543 5.722751 2.671234 4.797351 4.715474 2.550622 4.791749 6.244450 2.225675 1.105495 2.215031 3.316010 4.637623 4.006425 2.782464 4.091534 6.198398 4.942676 7.045511 8.506414 3.749557 9.504112 2.811601 0.000000 3.057502 2.535629 2.053951 4.052886 4.289982 6.047513 6.566545 4.282424 6.712903 8.316768 3.242116 2.191921 1.106259 2.210485 2.614546 5.603532 4.682961 6.078543 7.515224 6.976257 8.105855 9.640274 5.493086 10.438372 3.954575 2.880370 0.000000 2.136084 4.265352 2.556909 2.545735 2.965854 4.515518 4.663229 3.254851 5.208745 6.379018 2.808102 3.091863 2.199535 1.108320 2.156487 3.927790 3.233923 4.290428 5.825958 5.191553 6.720563 8.111692 4.341474 9.152397 3.830878 3.670843 3.032431 0.000000 2.595227 3.907377 4.055618 2.144324 4.897749 5.736707 6.929755 5.799377 8.063695 9.194721 3.781242 3.776435 2.911327 2.153844 1.110472 5.782342 5.722464 6.881799 7.026149 7.995249 7.305455 8.763034 7.063451 9.357855 4.273679 4.810397 2.630339 3.065625 0.000000 3.397763 4.706657 3.235727 2.133637 5.191201 6.527980 7.141705 5.326189 7.474727 8.891120 4.413956 4.136589 2.722737 2.138714 1.111277 6.229802 5.595760 6.790809 7.855234 7.657254 8.418464 9.855817 6.397413 10.634885 5.229980 4.928681 2.544632 2.560511 1.813571 0.000000 3.839427 0.990315 3.651011 5.941317 4.449762 5.959580 6.666536 4.861454 7.183772 8.585562 3.252363 2.017424 2.736303 3.897859 4.608295 5.648672 5.023666 6.321915 7.359278 7.304369 7.773141 9.293101 6.080022 9.970330 3.366074 2.402214 2.437370 4.763841 4.248772 4.861733 0.000000 3.700181 3.908064 1.031095 4.977639 3.228401 5.590741 4.980490 1.690440 3.953591 5.852948 3.279486 2.555790 2.002544 2.836118 4.060018 4.566781 2.688755 4.004455 6.965187 4.492250 8.035680 9.448282 2.671960 10.587553 4.304204 2.298082 2.883165 2.601173 4.707849 3.993124 4.039963 0.000000 2.587795 4.612106 5.816765 4.779280 2.632488 1.024333 3.275695 5.100779 6.460471 6.317781 2.624345 4.151720 4.821419 3.960572 4.834709 2.051789 3.936106 4.180559 2.149628 5.583946 2.649792 4.139792 6.200682 5.117780 2.331660 4.764344 5.539294 4.126851 4.901470 5.858210 5.589669 5.530780 0.000000 5.342947 6.716274 7.824350 7.535174 4.022660 2.098303 2.744921 6.116660 6.450431 5.312327 4.794456 6.178095 7.146489 6.548490 7.650612 2.669138 4.756194 4.107573 1.104684 5.191079 2.189824 2.830967 6.765584 4.263312 4.389082 6.330563 8.019228 6.434018 7.832199 8.590630 7.656597 7.213260 2.990681 0.000000 5.007900 7.114123 7.745419 6.571835 4.194082 2.135834 3.026327 6.290047 6.695026 5.611454 4.935238 6.440041 7.061194 6.113526 7.005057 2.854703 4.962751 4.375644 1.110735 5.466223 2.189081 2.788940 6.968594 4.233962 4.759337 6.782761 7.936726 5.868289 7.289746 7.966869 8.076870 7.213514 2.684983 1.777114 0.000000 3.834686 6.111129 5.319128 0.989943 5.906656 6.389386 7.431984 6.737680 8.614484 9.512799 5.253190 5.631124 4.586907 3.282341 2.026168 6.480782 6.584378 7.476031 7.428804 8.473757 7.753911 9.016587 7.801893 9.643478 5.851990 6.566983 4.611378 3.488075 2.406977 2.429979 6.539326 5.821216 5.568723 8.368506 7.338005 0.000000 5.232254 6.325171 8.384611 7.426363 4.922138 2.720139 4.744567 7.379919 8.361124 7.644542 4.943441 6.306123 7.334645 6.695838 7.486803 3.965440 6.107469 5.969510 2.173983 7.263040 1.107918 2.185111 8.347648 2.805774 4.132910 6.760445 7.938673 6.958590 7.316773 8.544837 7.288914 8.043883 2.851434 2.525291 3.099567 8.089121 0.000000 4.828568 6.685559 8.261150 6.390452 5.026009 2.718069 4.906596 7.492267 8.538208 7.860984 5.026625 6.508432 7.195035 6.214161 6.764241 4.068785 6.241563 6.144213 2.181010 7.455788 1.110795 2.177578 8.489220 2.796513 4.467971 7.138094 7.793946 6.390675 6.665566 7.857629 7.668681 8.000526 2.474327 3.103644 2.556832 6.960389 1.781025 0.000000 6.938356 8.865926 10.068679 8.320836 6.514426 4.146545 5.446871 8.768242 9.169660 7.853751 6.973503 8.494539 9.207330 8.206809 8.872721 5.210936 7.424395 6.841746 2.786295 7.888123 2.180064 1.108835 9.482384 2.181184 6.512374 8.930849 9.953539 8.124749 8.950638 9.922173 9.855494 9.621539 4.424065 3.161795 2.554589 8.915027 3.097662 2.528829 0.000000 7.231788 8.606444 10.178706 9.144963 6.442596 4.153835 5.307903 8.680979 9.012748 7.643140 6.921891 8.349462 9.325064 8.584175 9.441140 5.137674 7.320173 6.692668 2.784091 7.713327 2.178568 1.108793 9.364222 2.181231 6.295438 8.641490 10.075524 8.585128 9.451610 10.481127 9.572278 9.666186 4.650820 2.601039 3.098216 9.825544 2.537440 3.092321 1.775520 0.000000 6.053568 6.230406 3.681684 7.310887 4.579395 6.832051 5.202101 2.099302 2.089625 4.453574 5.347394 4.897062 4.780244 5.410240 6.671619 5.507019 3.275940 3.815176 7.922421 3.326572 9.272290 10.473907 1.093414 11.817905 6.240004 4.161924 5.638537 4.819294 7.430730 6.564404 6.340376 2.794398 7.150624 7.848959 8.033697 8.189513 9.363564 9.492561 10.555168 10.447916 0.000000 6.982334 8.226814 7.415120 8.667312 4.775975 5.122011 2.774266 4.821775 3.289383 1.017597 6.244859 7.047623 7.611828 7.348685 8.703041 4.121277 4.044830 2.644972 5.151183 2.071529 6.652553 7.174974 4.417688 8.706899 6.588743 6.640127 8.708538 6.666391 9.365447 9.220175 8.894245 6.444563 6.006044 4.617834 4.931996 9.622738 7.056184 7.278324 7.031161 6.806108 5.350539 0.000000 7.799616 8.794735 7.392582 9.306249 5.590842 6.519044 4.088386 4.776711 2.549188 1.017505 7.026858 7.513480 7.911704 7.863293 9.228897 5.331148 4.487284 3.352646 6.776005 2.066095 8.297925 8.914230 3.899121 10.442088 7.543198 6.930485 8.992916 7.092169 9.988177 9.554098 9.311910 6.376281 7.319741 6.289915 6.576794 10.259416 8.647994 8.865985 8.774272 8.559857 4.566324 1.772861 0.000000 7.625654 8.709647 10.946197 9.443490 7.521489 5.215936 7.084849 9.976382 10.803497 9.787567 7.505889 8.847937 9.835914 9.096149 9.684124 6.480870 8.680016 8.405008 4.265336 9.614837 2.835754 2.198193 10.898171 1.106144 6.659825 9.342283 10.357329 9.375011 9.412098 10.781527 9.644593 10.641542 5.270021 4.478107 4.800949 9.956735 2.619132 3.160718 3.107827 2.547723 11.934613 9.051014 10.756288 0.000000 8.605500 10.084556 11.931967 10.108204 8.402079 5.988493 7.581576 10.792769 11.347948 10.050499 8.595332 10.038137 10.907457 10.007513 10.565576 7.197715 9.450450 8.974412 4.755435 10.072976 3.533207 2.201193 11.599121 1.105106 7.886648 10.518049 11.513479 10.128342 10.417447 11.662844 11.050594 11.565070 6.129033 4.954350 4.913107 10.598467 3.821023 3.811906 2.527350 2.526279 12.668457 9.210107 10.972859 1.786615 0.000000 7.348665 8.970165 10.845468 8.645192 7.585229 5.211761 7.191111 10.054442 10.936506 9.954295 7.556003 8.988060 9.726019 8.741049 9.129905 6.540887 8.770101 8.525955 4.267866 9.757268 2.838513 2.198378 11.001794 1.106275 6.868775 9.614230 10.240485 8.954807 8.908487 10.238087 9.929932 10.602687 5.071927 4.828095 4.468093 9.056151 3.169813 2.610775 2.546573 3.107988 12.030566 9.222662 10.929023 1.786029 1.786587 0.000000 0.2384941 0.1640465 0.1128596 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= 269 269 269 269 269 MxSgAt= 46 MxSgA2= 46. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 90670 LenC2= 14904 LenP2D= 45763. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 1.44D-03 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 271 271 271 271 271 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1174.12593486396 -1174.14043299523 -0.014498131268 -1174.50125397608 -0.360820980850 -1174.50296803859 -0.001714062515 -1174.56655674400 -0.063588705414 -1174.57182577723 -0.005269033222 -1174.57233709421 -0.000511316986 -1174.57238753885 -0.000050444640 -1174.57239419159 -0.000006652741 -1174.57242131102 -0.000027119422 -1174.57242165324 -0.000000342227 -1174.57242168793 -0.000000034687 -1174.57242191123 -0.000000223301 -1174.57242192300 -0.000000011768 -1174.57242192347 -0.000000000470 -1174.57242192351 -0.000000000045 -1174.57242192358 -0.000000000064 -1174.57242192 17 1.171132720450e+03 -7.163937768168e+03 2.608673110981e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769123. IVT= 264018 IEndB= 264018 NGot= 939524096 MDV= 120329394 LenX= 120329394 LenY= 120248297 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.92099536e+00 -1.27488824e+00 1.81572691e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 8 8 7 7 7 7 7 7 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 -0.010236565 0.016161668 -0.015329842 -0.000176269 -0.033599921 0.003578172 0.014366040 -0.006571690 0.034895467 0.013092691 0.013975762 -0.028337629 0.018047332 -0.032694986 -0.003284144 -0.021834165 -0.017653575 0.001851773 -0.036585986 0.028648746 0.001972895 0.011709254 -0.004530051 0.010245723 0.008983698 0.008330058 -0.001826678 0.018276471 -0.020501853 -0.000177267 -0.001615552 0.017735373 -0.013517581 -0.008473434 0.000520563 0.007318416 0.011459506 0.001416927 -0.001077610 0.009151275 -0.027929923 -0.009763345 -0.003157509 -0.004759294 0.011918703 -0.014224743 -0.015735909 -0.000737022 0.014798229 -0.009753228 -0.001474519 -0.003104504 0.009976213 -0.002003297 0.000419576 0.010293215 -0.000071783 -0.023085231 0.042639746 0.000581344 0.006044272 0.000433021 -0.001247723 0.003791177 -0.001127536 0.000056338 0.021161385 0.009498716 0.000345400 -0.004943609 -0.000554888 0.000194915 -0.012087374 -0.006386420 0.000567932 0.005440030 0.010571061 0.003033840 -0.001654987 -0.002279864 0.004081710 0.004568530 0.001132021 0.001640079 -0.010899541 -0.000669791 0.012465466 0.005517977 -0.004066677 0.013832838 -0.017366883 -0.003160799 0.002376583 0.002251781 0.028064024 -0.021008053 0.005023569 -0.000974995 -0.001738136 -0.002447132 0.006150709 0.005392330 -0.001342114 0.005876641 -0.004064162 0.000706772 -0.012499720 -0.011037991 0.000143026 -0.005411256 0.007231020 0.000311449 -0.004094380 -0.007231219 -0.000091412 0.006023279 -0.004814822 -0.000743332 0.005125813 0.005802083 0.006710392 0.001149987 0.000236009 -0.005191720 -0.002991017 0.000095924 0.003966047 0.004219600 -0.000095305 0.000151695 -0.005533510 0.004924353 -0.007328828 -0.000197095 -0.000073615 0.000498715 -0.004264766 -0.005727570 0.042639746 0.011792367 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1174.62501623746 -1174.62503656194 -0.000020324485 -1174.62508297616 -0.000046414212 -1174.62508174477 0.000001231383 -1174.62508385912 -0.000002114342 -1174.62508384297 0.000000016143 -1174.62508392103 -0.000000078053 -1174.62508392327 -0.000000002248 -1174.62508392347 -0.000000000199 -1174.62508392347 0.000000000002 -1174.62508392 10 1.169333393829e+03 -7.094753812913e+03 2.575672192883e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769123. IVT= 264018 IEndB= 264018 NGot= 939524096 MDV= 120329394 LenX= 120329394 LenY= 120248297 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13245 0.85925 0.95033 0.92199 1.05798 1.21218 1.12575 0.28884 0.38145 0.31246 1.13236 0.85942 0.94574 0.92125 1.12963 1.15892 1.14687 0.38381 0.39972 0.37081 1.13231 0.85947 0.93957 0.91434 1.10398 1.02177 1.32340 0.39824 0.21110 0.54688 1.13237 0.85947 0.94650 0.91761 1.28695 1.13068 1.01419 0.49782 0.37967 0.28155 1.15918 0.83095 0.82139 0.73105 0.97581 0.98367 1.13323 0.09888 0.09743 0.40064 1.15908 0.83120 0.81795 0.72845 0.95662 0.98064 1.19014 0.10519 0.15266 0.44959 1.15973 0.83033 0.87638 0.78429 1.01760 0.95207 0.95869 0.17265 0.03961 0.31945 1.15961 0.83047 0.86299 0.77285 0.97399 1.04975 0.94701 0.07654 0.19087 0.34946 1.15971 0.83041 0.88375 0.72496 0.94747 1.09962 0.89519 0.00783 0.21375 0.28895 1.15905 0.83135 0.82041 0.73886 1.00323 0.97726 1.17578 0.20237 0.20319 0.50201 1.17446 0.81395 0.75007 0.59556 0.98063 0.73695 0.81683 0.19915 0.06362 0.05663 1.17443 0.81399 0.74098 0.60557 0.87912 0.83582 0.83727 0.09109 0.09256 0.12041 1.17445 0.81403 0.73978 0.55843 0.81897 0.86199 0.86501 0.12569 0.17131 0.08702 1.17449 0.81391 0.75238 0.53043 0.68656 0.94038 0.91529 0.01375 0.08142 0.04704 1.17439 0.81417 0.74376 0.64605 0.92011 0.92392 0.75006 0.19395 0.17089 0.06759 1.17436 0.81422 0.78118 0.20239 0.82250 0.88750 0.84029 0.01739 0.05702 0.16613 1.17426 0.81406 0.76378 0.24083 0.88676 0.85843 0.85019 -0.02849 0.02833 0.19798 1.17419 0.81397 0.75270 0.37379 0.85265 0.92072 0.87096 0.10036 -0.00941 0.23889 1.17432 0.81426 0.73343 0.63070 0.76978 0.91592 0.94697 0.02836 0.11687 0.20846 1.17439 0.81405 0.77543 0.25854 0.87723 0.88995 0.78671 0.00517 0.11215 0.16659 1.17429 0.81423 0.72322 0.62610 0.86294 0.87604 0.92114 0.06958 0.12864 0.18664 1.17430 0.81431 0.72416 0.60784 0.85071 0.88607 0.91569 0.05789 0.13012 0.18127 1.17443 0.81421 0.77790 0.46813 0.95707 0.83081 0.77452 0.15454 0.17924 0.20626 1.17426 0.81437 0.72468 0.68670 0.89442 0.88875 0.91808 0.18414 0.17736 0.22677 0.51085 0.18757 0.51176 0.21615 0.51692 0.24742 0.51058 0.24010 0.51095 0.28253 0.51221 0.27741 0.48674 0.16601 0.44691 0.16057 0.48868 0.16042 0.51232 0.25526 0.51248 0.26735 0.49020 0.16466 0.51207 0.27599 0.51246 0.29823 0.51359 0.28847 0.51355 0.28879 0.51520 0.23561 0.48676 0.16978 0.48714 0.18116 0.51064 0.27733 0.51106 0.26964 0.51060 0.27826 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O O N N N N N N 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 -0.242689 -0.448527 -0.451070 -0.446812 -0.232221 -0.371524 -0.110814 -0.213535 -0.051619 -0.613523 -0.187843 -0.191234 -0.216688 0.044345 -0.404901 0.237017 0.213886 -0.088812 -0.339058 0.139801 -0.382820 -0.342349 -0.337118 -0.689530 0.301580 0.272089 0.235657 0.249322 0.206524 0.210378 0.347246 0.392528 0.350904 0.232425 0.220161 0.345138 0.211939 0.189311 0.197942 0.197662 0.249192 0.343451 0.331700 0.212037 0.219306 0.211147 0.00000 -1.32814858e+00 -3.83129185e-01 2.00159727e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3758 -0.9738 0.0509 3.5138 -138.9758 -121.7820 -141.0944 -11.4518 3.6041 0.2956 -5.0251 12.1687 -7.1437 -11.4518 3.6041 0.2956 -28.3540 56.0911 -37.0183 50.3937 -13.6124 -23.4381 48.6075 -12.6712 -68.0763 1.8100 -7437.5391 -3571.2811 -1013.4758 -79.2927 -335.7480 -510.9849 -21.1925 -294.9638 -80.1857 -1920.6592 -1349.3154 -811.6087 -16.8274 -152.9159 -137.5609 0 -1174.6250839 9.87E-9 1.35E-5 -3.7360042,9.0471371,-5.3111329,-8.5141174,2.6795902,0.2198053 C01 [X(C14H22N6O4)] -1.3281486 -0.3831292 0.020016 @ -0.000017666 0.000003894 0.000036855 0.000008244 0.000022596 0.000014120 0.000023990 -0.000005093 0.000000236 0.000026325 0.000003517 -0.000002718 -0.000077028 0.000033181 0.000001241 -0.000010687 -0.000007465 -0.000020784 0.000005201 -0.000001542 0.000005804 0.000016006 0.000017964 -0.000009345 0.000003223 -0.000007823 -0.000002925 -0.000001830 0.000001005 -0.000012626 0.000021112 -0.000015274 -0.000008607 0.000018966 -0.000020197 0.000002151 -0.000030388 0.000002207 0.000015798 0.000025304 0.000015894 -0.000010646 -0.000027917 -0.000018920 0.000013486 0.000040399 0.000002754 0.000016057 0.000012480 -0.000024437 -0.000008070 0.000004716 -0.000003079 -0.000019777 0.000001983 -0.000009784 0.000003399 0.000002292 -0.000004378 0.000000281 0.000011717 0.000008599 0.000001325 -0.000003795 0.000003074 -0.000012097 -0.000005066 0.000011680 0.000005486 -0.000002508 0.000005156 0.000004075 -0.000004494 -0.000003019 -0.000015300 -0.000001023 0.000001296 0.000006775 -0.000013936 -0.000007992 0.000008409 0.000000727 -0.000014249 -0.000010124 0.000014472 -0.000006640 -0.000007648 0.000001693 0.000009912 0.000010493 -0.000011621 0.000004581 0.000005623 -0.000024387 -0.000002864 0.000011304 0.000000467 0.000003420 0.000004632 0.000003589 0.000001842 -0.000004342 -0.000002236 0.000001572 -0.000003736 -0.000020565 -0.000012276 0.000017424 -0.000002168 -0.000000826 -0.000003152 -0.000003626 0.000000629 0.000001606 -0.000000717 0.000001271 -0.000001275 0.000004710 0.000003503 -0.000003352 0.000003976 -0.000003292 -0.000006780 0.000004312 0.000001181 -0.000007837 0.000003670 -0.000001502 -0.000008127 -0.000002366 0.000007665 -0.000002033 0.000003036 0.000001160 -0.000007536 0.000001415 0.000001102 0.000002257 316.1875999999998 AuxInfo=1/0/N:24,22,21,19,15,23,14,18,13,12,20,17,11,16,10,6,9,8,7,5,4,3,2,1/CRV:6.3,8.3,11.3,12.3,14.3,17.2,18.2,19.2/rA:46OOOONNN2N2N2NCCCCCC3C3C3CC3CCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s5;s2s11;s3s12;s1s13;s4s14;s5s6s7;s5s8;s7s17;s6;s9s10s18;s19;s21;s8s9;s22;s11;s12;s13;s14;s15;s15;s2;s3;s6;s19;s19;s4;s21;s21;s22;s22;s23;s10;s10;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000099983 EM64L-G09RevD.01 27-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C14H22N6O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 316.1875999999998 0 1 AuxInfo=1/0/N:24,22,21,19,15,23,14,18,13,12,20,17,11,16,10,6,9,8,7,5,4,3,2,1/CRV:6.3,8.3,11.3,12.3,14.3,17.2,18.2,19.2/rA:46OOOONNN2N2N2NCCCCCC3C3C3CC3CCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s5;s2s11;s3s12;s1s13;s4s14;s5s6s7;s5s8;s7s17;s6;s9s10s18;s19;s21;s8s9;s22;s11;s12;s13;s14;s15;s15;s2;s3;s6;s19;s19;s4;s21;s21;s22;s22;s23;s10;s10;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16220.inp" -scrdir="/scratch/" chk=000099983-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 000099983 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000162 0.000047 0.085769 0.025429 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.069399e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2175.1231948393 284 664 284 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 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.1875999999998 AuxInfo=1/0/N:24,22,21,19,15,23,14,18,13,12,20,17,11,16,10,6,9,8,7,5,4,3,2,1/CRV:6.3,8.3,11.3,12.3,14.3,17.2,18.2,19.2/rA:46OOOONNN2N2N2NCCCCCC3C3C3CC3CCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s5;s2s11;s3s12;s1s13;s4s14;s5s6s7;s5s8;s7s17;s6;s9s10s18;s19;s21;s8s9;s22;s11;s12;s13;s14;s15;s15;s2;s3;s6;s19;s19;s4;s21;s21;s22;s22;s23;s10;s10;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.038812 0.000000 3.626009 3.661420 0.000000 2.982084 5.447455 4.576168 0.000000 2.425939 3.658290 3.807742 4.940096 0.000000 3.254563 4.994557 6.043831 5.541540 2.425892 0.000000 4.408494 5.861561 5.774197 6.472037 2.318132 2.431251 0.000000 4.065411 4.512713 2.705004 5.793305 2.511465 4.855060 3.648106 0.000000 6.145209 6.810534 4.974898 7.661537 4.123419 5.894899 3.774894 2.447402 0.000000 6.919257 8.004080 6.855820 8.548668 4.686813 5.504523 3.073928 4.217516 2.366012 0.000000 1.464655 2.374621 3.471959 4.370376 1.475724 2.904121 3.701931 3.276979 5.346775 6.144414 0.000000 2.391783 1.470238 2.522550 4.822854 2.534496 4.405204 4.812940 3.096343 5.452645 6.750979 1.538797 0.000000 2.442801 2.536264 1.443483 3.839648 3.286663 5.218029 5.519085 3.254358 5.680930 7.223600 2.458095 1.569806 0.000000 1.495377 3.398961 2.519902 2.414325 3.067633 4.509997 5.095504 3.709575 5.914893 7.101204 2.357986 2.481802 1.571008 0.000000 2.455545 4.245321 3.472642 1.470054 4.510961 5.569364 6.437301 5.145653 7.303203 8.482074 3.665372 3.713297 2.588851 1.516786 0.000000 3.203925 4.770263 5.184124 5.538751 1.423262 1.371710 1.352735 3.599347 4.528180 4.333557 2.535852 3.854667 4.631788 4.127187 5.423718 0.000000 3.522014 4.428631 3.560527 5.599263 1.407608 3.561666 2.343343 1.365532 2.739565 3.697966 2.635668 3.091781 3.599694 3.652230 5.146282 2.257411 0.000000 4.527902 5.664267 4.921835 6.488785 2.247083 3.513832 1.406638 2.470354 2.417928 2.440864 3.705514 4.422643 4.989366 4.838580 6.275860 2.169501 1.420409 0.000000 4.649709 6.386601 7.472530 6.641521 3.783393 1.476410 2.927641 6.068483 6.689208 5.774364 4.375910 5.864760 6.686606 5.902567 6.867116 2.472467 4.717769 4.281522 0.000000 5.795304 6.763694 5.498110 7.497399 3.579914 4.889612 2.575217 2.848428 1.379649 1.369759 4.987363 5.462235 5.889878 5.874016 7.290781 3.573610 2.421377 1.421897 5.496520 0.000000 5.201591 6.786899 8.410455 7.093983 4.887668 2.480547 4.427649 7.324450 8.159955 7.297902 5.093592 6.567449 7.428182 6.600994 7.353303 3.765955 6.010246 5.742286 1.539811 7.001412 0.000000 6.705028 8.310287 9.874769 8.400848 6.267359 3.859715 5.391173 8.616853 9.163431 7.961788 6.604744 8.081840 8.940640 8.070745 8.788037 5.017825 7.268165 6.781416 2.560001 7.905089 1.545568 0.000000 5.382050 5.808608 3.683631 6.870445 3.657490 5.814744 4.110312 1.373510 1.357916 3.597605 4.611283 4.429103 4.512967 4.955497 6.325055 4.469126 2.286720 2.721979 6.857212 2.351361 8.230821 9.403270 0.000000 7.557461 9.005163 10.917727 9.139972 7.452874 5.050602 6.836200 9.889391 10.606699 9.483549 7.558587 8.988999 9.857856 8.978970 9.534936 6.316719 8.566745 8.203253 3.939999 9.378760 2.570121 1.543504 10.764365 0.000000 2.069127 2.386695 4.473468 5.039003 2.097283 2.631495 3.938498 4.176461 6.078753 6.614923 1.102398 2.188911 3.364653 3.279329 4.390407 2.679708 3.382509 4.225785 4.001233 5.570561 4.474131 5.996290 5.458846 6.830996 0.000000 3.336253 2.128584 2.557543 5.722749 2.671234 4.797351 4.715474 2.550622 4.791750 6.244450 2.225675 1.105494 2.215030 3.316009 4.637622 4.006426 2.782465 4.091533 6.198398 4.942676 7.045511 8.506413 3.749557 9.504112 2.811601 0.000000 3.057502 2.535629 2.053951 4.052885 4.289982 6.047513 6.566544 4.282424 6.712904 8.316767 3.242117 2.191921 1.106259 2.210485 2.614545 5.603533 4.682962 6.078543 7.515224 6.976257 8.105855 9.640274 5.493086 10.438372 3.954575 2.880370 0.000000 2.136083 4.265352 2.556909 2.545734 2.965854 4.515517 4.663229 3.254851 5.208745 6.379018 2.808102 3.091863 2.199535 1.108319 2.156486 3.927790 3.233924 4.290428 5.825958 5.191553 6.720563 8.111691 4.341474 9.152396 3.830878 3.670842 3.032431 0.000000 2.595227 3.907377 4.055617 2.144323 4.897749 5.736706 6.929755 5.799377 8.063695 9.194720 3.781242 3.776435 2.911328 2.153843 1.110471 5.782343 5.722464 6.881799 7.026149 7.995249 7.305454 8.763034 7.063451 9.357855 4.273679 4.810397 2.630339 3.065624 0.000000 3.397764 4.706658 3.235727 2.133638 5.191202 6.527981 7.141705 5.326189 7.474727 8.891120 4.413956 4.136590 2.722737 2.138714 1.111277 6.229803 5.595761 6.790809 7.855234 7.657254 8.418464 9.855817 6.397414 10.634885 5.229981 4.928680 2.544631 2.560511 1.813571 0.000000 3.839428 0.990315 3.651011 5.941316 4.449762 5.959580 6.666535 4.861454 7.183773 8.585562 3.252364 2.017424 2.736303 3.897860 4.608294 5.648673 5.023667 6.321915 7.359279 7.304369 7.773141 9.293102 6.080022 9.970330 3.366075 2.402214 2.437370 4.763841 4.248772 4.861733 0.000000 3.700181 3.908065 1.031095 4.977638 3.228401 5.590741 4.980490 1.690440 3.953592 5.852948 3.279486 2.555790 2.002543 2.836118 4.060017 4.566782 2.688756 4.004455 6.965187 4.492250 8.035680 9.448282 2.671960 10.587553 4.304204 2.298082 2.883165 2.601173 4.707848 3.993124 4.039963 0.000000 2.587795 4.612106 5.816765 4.779279 2.632488 1.024333 3.275695 5.100779 6.460471 6.317781 2.624345 4.151721 4.821419 3.960571 4.834709 2.051789 3.936106 4.180560 2.149629 5.583946 2.649791 4.139792 6.200682 5.117779 2.331660 4.764345 5.539294 4.126850 4.901469 5.858210 5.589669 5.530781 0.000000 5.342948 6.716274 7.824350 7.535173 4.022660 2.098303 2.744921 6.116660 6.450431 5.312327 4.794456 6.178096 7.146489 6.548490 7.650612 2.669137 4.756194 4.107573 1.104684 5.191079 2.189824 2.830967 6.765584 4.263311 4.389082 6.330563 8.019228 6.434018 7.832199 8.590631 7.656598 7.213261 2.990682 0.000000 5.007900 7.114123 7.745419 6.571835 4.194082 2.135834 3.026327 6.290047 6.695025 5.611454 4.935238 6.440041 7.061194 6.113526 7.005057 2.854703 4.962751 4.375644 1.110735 5.466223 2.189081 2.788940 6.968594 4.233962 4.759337 6.782761 7.936726 5.868288 7.289746 7.966870 8.076870 7.213515 2.684983 1.777114 0.000000 3.834686 6.111129 5.319128 0.989943 5.906655 6.389385 7.431983 6.737680 8.614484 9.512798 5.253190 5.631124 4.586907 3.282341 2.026169 6.480782 6.584378 7.476031 7.428803 8.473757 7.753910 9.016586 7.801893 9.643477 5.851990 6.566982 4.611378 3.488074 2.406977 2.429980 6.539326 5.821216 5.568723 8.368506 7.338005 0.000000 5.232254 6.325170 8.384611 7.426362 4.922138 2.720139 4.744567 7.379918 8.361123 7.644541 4.943440 6.306123 7.334645 6.695838 7.486802 3.965440 6.107468 5.969510 2.173983 7.263040 1.107918 2.185111 8.347647 2.805775 4.132909 6.760445 7.938673 6.958590 7.316773 8.544837 7.288914 8.043883 2.851434 2.525292 3.099567 8.089120 0.000000 4.828568 6.685559 8.261151 6.390452 5.026010 2.718069 4.906596 7.492266 8.538208 7.860984 5.026625 6.508432 7.195035 6.214161 6.764241 4.068785 6.241563 6.144213 2.181010 7.455788 1.110795 2.177578 8.489220 2.796513 4.467971 7.138093 7.793946 6.390675 6.665566 7.857630 7.668682 8.000526 2.474326 3.103644 2.556831 6.960389 1.781026 0.000000 6.938357 8.865927 10.068680 8.320836 6.514427 4.146545 5.446872 8.768242 9.169660 7.853751 6.973503 8.494540 9.207331 8.206810 8.872722 5.210936 7.424396 6.841747 2.786295 7.888123 2.180065 1.108835 9.482384 2.181183 6.512374 8.930850 9.953539 8.124749 8.950639 9.922174 9.855495 9.621539 4.424066 3.161795 2.554590 8.915027 3.097662 2.528829 0.000000 7.231787 8.606443 10.178706 9.144962 6.442596 4.153835 5.307902 8.680979 9.012747 7.643139 6.921890 8.349462 9.325064 8.584175 9.441139 5.137673 7.320172 6.692668 2.784090 7.713327 2.178568 1.108793 9.364221 2.181230 6.295438 8.641490 10.075524 8.585127 9.451610 10.481127 9.572278 9.666186 4.650820 2.601039 3.098216 9.825544 2.537440 3.092321 1.775520 0.000000 6.053568 6.230407 3.681684 7.310887 4.579395 6.832052 5.202101 2.099302 2.089625 4.453574 5.347394 4.897062 4.780243 5.410240 6.671619 5.507020 3.275941 3.815176 7.922422 3.326573 9.272290 10.473907 1.093414 11.817905 6.240005 4.161925 5.638538 4.819295 7.430730 6.564404 6.340376 2.794398 7.150625 7.848960 8.033698 8.189514 9.363564 9.492561 10.555169 10.447916 0.000000 6.982334 8.226814 7.415120 8.667312 4.775976 5.122011 2.774267 4.821775 3.289383 1.017596 6.244858 7.047623 7.611828 7.348685 8.703041 4.121277 4.044830 2.644973 5.151184 2.071529 6.652553 7.174974 4.417688 8.706899 6.588743 6.640128 8.708539 6.666392 9.365447 9.220176 8.894246 6.444564 6.006044 4.617834 4.931996 9.622739 7.056184 7.278324 7.031162 6.806108 5.350539 0.000000 7.799616 8.794735 7.392583 9.306249 5.590842 6.519045 4.088387 4.776711 2.549187 1.017506 7.026858 7.513480 7.911704 7.863293 9.228898 5.331148 4.487284 3.352646 6.776005 2.066095 8.297925 8.914230 3.899121 10.442087 7.543198 6.930486 8.992917 7.092169 9.988177 9.554099 9.311911 6.376282 7.319742 6.289915 6.576795 10.259416 8.647994 8.865985 8.774272 8.559857 4.566325 1.772861 0.000000 7.625654 8.709647 10.946196 9.443489 7.521489 5.215936 7.084848 9.976381 10.803497 9.787566 7.505889 8.847936 9.835914 9.096149 9.684124 6.480869 8.680015 8.405008 4.265336 9.614837 2.835754 2.198193 10.898171 1.106145 6.659824 9.342283 10.357328 9.375011 9.412098 10.781527 9.644593 10.641542 5.270020 4.478107 4.800949 9.956734 2.619132 3.160718 3.107827 2.547724 11.934613 9.051014 10.756288 0.000000 8.605500 10.084556 11.931967 10.108204 8.402080 5.988493 7.581577 10.792769 11.347948 10.050498 8.595332 10.038137 10.907457 10.007513 10.565576 7.197715 9.450450 8.974412 4.755435 10.072977 3.533208 2.201194 11.599121 1.105107 7.886648 10.518050 11.513479 10.128342 10.417448 11.662845 11.050595 11.565070 6.129033 4.954351 4.913108 10.598467 3.821024 3.811906 2.527349 2.526279 12.668458 9.210108 10.972859 1.786616 0.000000 7.348665 8.970165 10.845468 8.645192 7.585230 5.211761 7.191111 10.054442 10.936506 9.954294 7.556003 8.988061 9.726020 8.741050 9.129905 6.540887 8.770101 8.525956 4.267867 9.757268 2.838514 2.198378 11.001794 1.106275 6.868775 9.614230 10.240486 8.954807 8.908488 10.238088 9.929933 10.602688 5.071927 4.828095 4.468093 9.056151 3.169814 2.610775 2.546573 3.107988 12.030566 9.222663 10.929024 1.786029 1.786587 0.000000 C14H22N6O4 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 0 316.1875999999998 AuxInfo=1/0/N:24,22,21,19,15,23,14,18,13,12,20,17,11,16,10,6,9,8,7,5,4,3,2,1/CRV:6.3,8.3,11.3,12.3,14.3,17.2,18.2,19.2/rA:46OOOONNN2N2N2NCCCCCC3C3C3CC3CCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s5;s2s11;s3s12;s1s13;s4s14;s5s6s7;s5s8;s7s17;s6;s9s10s18;s19;s21;s8s9;s22;s11;s12;s13;s14;s15;s15;s2;s3;s6;s19;s19;s4;s21;s21;s22;s22;s23;s10;s10;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2384942 0.1640466 0.1128596 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 90670 LenC2= 14904 LenP2D= 45763. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 1.44D-03 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 271 271 271 271 271 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1174.21177231336 -1174.19672860933 0.015043704025 -1174.53817018312 -0.341441573787 -1174.51044233954 0.027727843577 -1174.61371416739 -0.103271827850 -1174.62439081555 -0.010676648163 -1174.62496436590 -0.000573550350 -1174.62508035010 -0.000115984200 -1174.62509254540 -0.000012195293 -1174.62509423728 -0.000001691882 -1174.62509437984 -0.000000142562 -1174.62509462725 -0.000000247408 -1174.62509482924 -0.000000201996 -1174.62509484515 -0.000000015910 -1174.62509484612 -0.000000000962 -1174.62509484613 -0.000000000018 -1174.62509484622 -0.000000000083 -1174.62509485 17 1.169333318857e+03 -7.094753653599e+03 2.575672045056e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830769595. IVT= 264490 IEndB= 264490 NGot= 939524096 MDV= 120328922 LenX= 120328922 LenY= 120247825 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523348 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830518697. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.75D-14 1.00D-09 XBig12= 4.60D+02 1.25D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.75D-14 1.00D-09 XBig12= 1.85D+02 2.45D+00. 138 vectors produced by pass 2 Test12= 1.75D-14 1.00D-09 XBig12= 7.00D-01 7.08D-02. 137 vectors produced by pass 3 Test12= 1.75D-14 1.00D-09 XBig12= 4.33D-04 1.33D-03. 93 vectors produced by pass 4 Test12= 1.75D-14 1.00D-09 XBig12= 6.35D-08 2.55D-05. 14 vectors produced by pass 5 Test12= 1.75D-14 1.00D-09 XBig12= 9.14D-12 2.86D-07. 2 vectors produced by pass 6 Test12= 1.75D-14 1.00D-09 XBig12= 1.66D-15 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 660 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.085 15.116 250.756 5.074 -14.064 142.060 431.322 30.179 457.770 12.501 -46.530 233.396 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5187.300S 2017-06-27T19:54:50.000+02:00 -18.77550 -18.77294 -18.75783 -18.72579 -14.06733 -14.03259 -14.02396 -14.01767 -14.00005 -13.99626 -10.00960 -10.00301 -9.99398 -9.98454 -9.96623 -9.96556 -9.95260 -9.94852 -9.94666 -9.94063 -9.93706 -9.90412 -9.90110 -9.88781 -0.97821 -0.95296 -0.93614 -0.92278 -0.91149 -0.90148 -0.86909 -0.85669 -0.82458 -0.79698 -0.72988 -0.70742 -0.69834 -0.69623 -0.66199 -0.62968 -0.60276 -0.60055 -0.57807 -0.56000 -0.55050 -0.54297 -0.52833 -0.51904 -0.50212 -0.49248 -0.47121 -0.46535 -0.46356 -0.44912 -0.44331 -0.43779 -0.43206 -0.42117 -0.41799 -0.41359 -0.40452 -0.39128 -0.38703 -0.37869 -0.37552 -0.37084 -0.35753 -0.34829 -0.34432 -0.34079 -0.33094 -0.32232 -0.32023 -0.30493 -0.29969 -0.29757 -0.29020 -0.28828 -0.28122 -0.27058 -0.25418 -0.25004 -0.23901 -0.23316 -0.23040 -0.22231 -0.21573 -0.20871 -0.19536 -0.18024 -0.05619 -0.04315 -0.00220 0.02762 0.03339 0.04964 0.06238 0.06547 0.07430 0.07934 0.08150 0.09021 0.09390 0.09772 0.10579 0.10821 0.11164 0.12123 0.12700 0.13218 0.13743 0.13930 0.14161 0.14272 0.14519 0.15230 0.15648 0.16207 0.16760 0.17253 0.17832 0.18504 0.18655 0.19133 0.19536 0.20026 0.20536 0.20807 0.21570 0.21976 0.22265 0.23176 0.23522 0.23844 0.24571 0.25513 0.26189 0.26313 0.27065 0.27205 0.28098 0.28351 0.29040 0.29428 0.29650 0.30128 0.30728 0.31494 0.32039 0.32400 0.33360 0.33855 0.34160 0.34594 0.35595 0.36009 0.36624 0.36817 0.37682 0.38172 0.38691 0.39065 0.39840 0.40262 0.40962 0.41699 0.42752 0.42809 0.43490 0.43809 0.45648 0.46046 0.46712 0.47205 0.47742 0.48551 0.49327 0.50286 0.51278 0.51927 0.54738 0.55875 0.56793 0.57801 0.58846 0.60081 0.60957 0.61467 0.63262 0.64773 0.65232 0.65865 0.67053 0.68659 0.69802 0.72625 0.73842 0.74127 0.75694 0.76936 0.79146 0.79516 0.80970 0.82352 0.82710 0.83915 0.84862 0.85481 0.87052 0.87861 0.89592 0.90511 0.91935 0.92466 0.93059 0.94265 0.95806 0.96213 0.97058 0.98321 0.99159 0.99739 1.00440 1.01725 1.01856 1.05272 1.05672 1.07109 1.07645 1.07909 1.08632 1.09211 1.10173 1.11325 1.12598 1.13712 1.14814 1.15838 1.17602 1.18546 1.18831 1.19851 1.20780 1.23807 1.25760 1.29297 1.30749 1.32134 1.38653 1.40288 1.46336 1.47693 1.49409 1.51244 1.52741 1.61111 1.67540 1.71359 1.79846 1.87108 22.36287 22.42629 22.45533 22.49578 22.50897 22.51901 22.56271 22.58110 22.59362 22.62637 22.63443 22.65812 22.65935 22.71820 31.45052 31.49186 31.53036 31.53365 31.55386 31.58399 41.48519 41.50731 41.57029 41.59594 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O O N N N N N N 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 -0.242581 -0.448473 -0.450982 -0.446835 -0.232185 -0.371563 -0.110848 -0.213516 -0.051535 -0.613537 -0.188182 -0.191240 -0.216939 0.044320 -0.404807 0.236958 0.213898 -0.088573 -0.339113 0.139704 -0.382744 -0.342353 -0.337218 -0.689526 0.301692 0.272138 0.235715 0.249301 0.206518 0.210361 0.347241 0.392541 0.350916 0.232437 0.220190 0.345141 0.211937 0.189303 0.197944 0.197664 0.249207 0.343451 0.331697 0.212028 0.219303 0.211144 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O N N N N N N C C C C C C C C C C C C C C -0.242581 -0.101232 -0.058441 -0.101694 -0.232185 -0.020647 -0.110848 -0.213516 -0.051535 0.061611 0.113510 0.080898 0.018776 0.293621 0.012072 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