Gaussian 09 GINC-KIMIK2076 CBGUSER 000211878 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 246.20199999999988 0 1 AuxInfo=1/0/N:16,17,20,8,10,11,6,5,19,14,7,15,12,18,4,13,9,3,2,1/E:(1,2)(5,6)/CRV:9.3,10.3,12.3,13.3,14.3,16.3,17.3,18.2/rA:47NNN2CCCCCC3CCC3C3C3C3CCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s2s6;s4;s1;s2;s2;s1s3;s3s9;s9;s13;s10;s11;s15;s14s18;s18;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s10;s11;s11;s12;s14;s15;s16;s16;s16;s17;s17;s17;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10558.inp" -scrdir="/scratch/" chk=000211878.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000211878 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 14 14 14 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 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 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 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 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 14 14 15 15 16 16 16 17 17 17 18 18 19 20 20 20 4 9 12 7 10 11 12 13 5 8 21 6 22 23 7 24 25 26 27 28 29 30 13 14 16 31 32 17 33 34 35 15 19 36 18 37 38 39 40 41 42 43 19 20 44 45 46 47 1.4861 1.4124 1.4173 1.5023 1.504 1.5009 1.3446 1.4096 1.5402 1.5345 1.1248 1.5338 1.1068 1.1125 1.5404 1.1102 1.1058 1.112 1.1112 1.0981 1.0973 1.0948 1.4401 1.4055 1.5276 1.1117 1.1146 1.5297 1.1109 1.1154 1.0912 1.4069 1.3834 1.085 1.3884 1.0875 1.1012 1.0959 1.0953 1.0981 1.0955 1.0949 1.4267 1.4961 1.0886 1.0988 1.0989 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 4 4 9 7 7 10 12 1 1 1 5 5 8 4 4 4 6 6 22 5 5 5 7 7 24 2 2 2 6 6 26 4 4 4 28 28 29 1 1 13 2 2 2 16 16 31 2 2 2 17 17 33 1 1 3 3 3 9 9 9 19 13 13 18 10 10 10 38 38 39 11 11 11 41 41 42 15 15 19 14 14 18 18 18 18 45 45 46 1 1 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 9 12 12 10 11 11 13 5 8 21 8 21 21 6 22 23 22 23 23 7 24 25 24 25 25 6 26 27 26 27 27 28 29 30 29 30 30 13 14 14 16 31 32 31 32 32 17 33 34 33 34 34 3 35 35 9 15 15 19 36 36 18 37 37 38 39 40 39 40 40 41 42 43 42 43 43 19 20 20 18 44 44 45 46 47 46 47 47 125.1721 128.2568 106.4205 110.4214 111.3761 111.4466 106.2239 111.0527 109.445 106.9441 110.6656 109.4418 109.2036 113.056 109.0458 110.0164 109.8256 109.5063 105.0844 111.5299 110.4497 110.1739 109.354 109.4424 105.7207 109.5948 109.559 112.7245 109.3727 109.5758 105.9191 111.4949 111.878 111.4275 106.5276 107.5675 107.6867 105.7089 133.0624 121.2254 111.0763 112.4236 107.6733 109.9461 108.7879 106.7524 110.0445 112.8655 108.1174 110.2676 108.9549 106.4405 112.1754 122.2675 125.5166 109.4645 130.3483 120.1867 117.3842 121.0021 121.6137 118.1463 119.4586 122.3952 111.4526 112.3312 110.9047 106.9704 106.8843 108.039 110.8251 112.0831 110.9449 107.1302 107.7738 107.89 121.0626 120.5602 118.3773 121.9948 119.6228 118.3824 111.2438 111.2228 112.579 107.4883 107.0222 107.0091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 12 12 12 4 4 12 12 4 4 9 9 10 10 10 11 11 11 7 7 7 11 11 11 7 7 7 10 10 10 13 13 12 12 1 1 1 8 8 8 21 21 21 1 1 1 5 5 5 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 1 1 14 14 1 1 13 13 2 2 2 31 31 31 32 32 32 2 2 2 33 33 33 34 34 34 3 3 9 9 9 9 36 36 13 13 37 37 15 15 20 20 15 15 15 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 18 4 4 4 4 4 4 9 9 9 9 12 12 12 12 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 13 13 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 15 15 15 15 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 20 20 5 8 21 5 8 21 13 14 13 14 3 35 3 35 6 26 27 6 26 27 16 31 32 16 31 32 17 33 34 17 33 34 1 35 9 15 6 22 23 6 22 23 6 22 23 28 29 30 28 29 30 28 29 30 7 24 25 7 24 25 7 24 25 2 26 27 2 26 27 2 26 27 3 15 3 15 19 36 19 36 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 18 37 18 37 18 44 18 44 19 20 19 20 14 44 14 44 45 46 47 45 46 47 163.4251 -74.1007 44.0772 -21.653 100.8212 -141.001 176.5382 -4.138 0.6935 -179.9827 -176.5496 5.6458 -0.8755 -178.6801 -84.7904 155.2005 37.5313 150.8274 30.8184 -86.8509 166.6247 -69.6969 47.609 -69.0336 54.6448 171.9507 -75.3256 48.3195 165.7812 160.8717 -75.4831 41.9786 0.6615 178.3808 -0.1951 -179.9486 -66.5544 170.9739 56.2166 171.6812 49.2095 -65.5478 51.2875 -71.1843 174.0585 54.504 -64.6791 174.7044 177.209 58.0258 -62.5906 -62.2553 178.5616 57.9451 155.3798 33.5545 -82.8737 -82.5845 155.5902 39.162 32.3256 -89.4997 154.0722 -72.4361 47.6867 163.384 50.0206 170.1434 -74.1593 165.395 -74.4822 41.2151 -0.3269 179.4558 -179.7492 0.0335 -179.291 0.6243 -0.0523 179.8631 -60.4396 59.5897 -179.3958 174.4785 -65.4922 55.5223 57.905 177.9343 -61.0512 -54.1554 65.4748 -173.8443 -179.3006 -59.6705 61.0104 64.2235 -176.1463 -55.4654 179.766 -0.2564 0.0348 -179.9876 0.0045 -179.988 -179.9103 0.0972 -0.0826 179.9253 179.9405 -0.0516 0.065 -179.9425 -179.9428 0.0498 120.2266 -119.982 0.1065 -59.7657 60.0257 -179.8858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 266 282 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= 15225 NPrTT= 75967 LenC2= 13464 LenP2D= 42272. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 4.83D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00197 0.00247 0.00308 0.00358 0.00387 0.00398 0.00463 0.00564 0.00770 0.00817 0.00995 0.01150 0.01516 0.01625 0.01733 0.01767 0.01858 0.01939 0.02029 0.02071 0.02129 0.02154 0.02174 0.02346 0.03349 0.03831 0.03978 0.04267 0.04531 0.04642 0.04733 0.04755 0.04903 0.05222 0.05356 0.05394 0.05467 0.05494 0.05591 0.05621 0.05672 0.05733 0.06079 0.07169 0.07197 0.08224 0.08696 0.09237 0.09415 0.09573 0.12126 0.12734 0.12911 0.12981 0.13040 0.14343 0.15532 0.15613 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16009 0.16011 0.16074 0.16144 0.16227 0.17358 0.17811 0.18298 0.19700 0.21505 0.22053 0.22395 0.22580 0.23590 0.23935 0.24220 0.24598 0.24819 0.25174 0.26569 0.27160 0.28604 0.28847 0.29150 0.29488 0.29561 0.31107 0.31482 0.31895 0.32116 0.32202 0.32269 0.32378 0.32418 0.32470 0.32586 0.32697 0.32854 0.32959 0.33046 0.33301 0.33626 0.33749 0.33810 0.33858 0.33901 0.33952 0.34007 0.34085 0.34136 0.34223 0.34310 0.34432 0.34813 0.34915 0.34957 0.35066 0.35327 0.35566 0.38588 0.40042 0.40396 0.41933 0.42460 0.43825 0.44844 0.46740 0.49224 0.53899 RFO step: Lambda=-1.64004766D-07. 1 2 0.00105416 0.00000063 0.00000048 0.00000002 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 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 2.80829 2.65927 2.65109 2.82511 2.82876 2.82046 2.54250 2.67604 2.92184 2.92472 2.09744 2.92411 2.09279 2.09188 2.92265 2.09101 2.09482 2.09042 2.11209 2.08602 2.08813 2.08855 2.71286 2.66751 2.91082 2.11745 2.08963 2.91033 2.11638 2.08642 2.06001 2.67273 2.66317 2.07036 2.66908 2.06957 2.08384 2.08774 2.08994 2.08708 2.08911 2.09008 2.70774 2.87456 2.07350 2.09138 2.09149 2.08544 2.19153 2.23383 1.85589 1.93013 1.95536 1.95749 1.82590 1.93763 1.92549 1.85390 1.94834 1.89574 1.89969 2.00667 1.87385 1.90517 1.91610 1.90007 1.85608 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-0.00129 -0.00122 -0.00076 -0.00097 -0.00091 -0.00074 -0.00096 -0.00089 0.00003 0.00005 -0.00005 -0.00002 -0.00009 -0.00009 0.00003 0.00004 0.00004 -0.00005 0.00002 -0.00008 0.00003 0.00002 0.00012 0.00012 0.00095 0.00096 0.00094 0.00086 0.00087 0.00084 2.80825 2.65922 2.65113 2.82519 2.82887 2.82052 2.54249 2.67597 2.92181 2.92468 2.09750 2.92404 2.09279 2.09192 2.92274 2.09103 2.09479 2.09046 2.11210 2.08601 2.08813 2.08853 2.71290 2.66749 2.91083 2.11745 2.08963 2.91026 2.11632 2.08644 2.06002 2.67267 2.66306 2.07035 2.66898 2.06958 2.08384 2.08771 2.08992 2.08707 2.08912 2.09008 2.70776 2.87442 2.07348 2.09137 2.09149 2.08545 2.19162 2.23377 1.85586 1.93042 1.95524 1.95783 1.82586 1.93740 1.92543 1.85396 1.94839 1.89583 1.89979 2.00660 1.87385 1.90520 1.91617 1.90002 1.85611 1.95127 1.92247 1.92030 1.90499 1.90510 1.85721 1.96209 1.89362 1.93291 1.89683 1.91678 1.85817 1.94270 1.92650 1.92513 1.88634 1.89075 1.89101 1.84124 2.31672 2.12516 1.99841 1.92592 1.87372 1.91484 1.88729 1.85752 1.97390 1.93795 1.88162 1.91722 1.89098 1.85751 1.98032 2.12684 2.17478 1.92146 2.26567 2.09603 2.04175 2.13565 2.10578 2.07801 2.09180 2.11337 1.94151 1.96212 1.91100 1.89499 1.87842 1.87270 1.92326 1.95835 1.92501 1.88542 1.89352 1.87635 2.08725 2.11046 2.08547 2.13817 2.07662 2.06840 1.94446 1.94478 1.94444 1.86886 1.87890 1.87878 2.79908 -1.31493 0.74128 -0.41858 1.75060 -2.47638 3.08611 -0.06861 0.00698 3.13544 -3.08676 0.10600 -0.00962 -3.10004 -1.47237 2.71252 0.67908 2.61255 0.51426 -1.51918 2.84019 -1.27255 0.74488 -1.24619 0.92426 2.94169 -1.32230 0.84227 2.87066 2.77767 -1.34096 0.68744 0.00776 3.09654 -0.00295 -3.13582 -1.11659 3.02904 1.02388 3.01050 0.87295 -1.13221 0.91560 -1.22195 3.05608 0.93363 -1.16106 3.03295 3.09647 1.00178 -1.08739 -1.09414 3.09435 1.00518 2.71771 0.59648 -1.44560 -1.45085 2.71111 0.66902 0.57446 -1.54676 2.69434 -1.23882 0.85761 2.88391 0.89246 2.98889 -1.26799 2.91574 -1.27102 0.75528 -0.00265 3.13120 -3.13290 0.00095 -3.12668 0.01245 0.00003 3.13916 -1.07329 1.05621 3.13594 3.03358 -1.12011 0.95963 1.01445 -3.13924 -1.05950 -1.02700 1.07466 -3.11715 3.08031 -1.10121 0.99016 1.05785 -3.12367 -1.03230 3.13153 -0.00828 -0.00059 -3.14040 -0.00137 3.14036 -3.14055 0.00119 -0.00070 3.14132 3.13909 -0.00208 0.00174 -3.13999 -3.14027 0.00118 2.10675 -2.09041 0.00820 -1.03442 1.05160 -3.13297 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000019 0.005279 0.001054 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.258261e-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 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 14 14 15 15 16 16 16 17 17 17 18 18 19 20 20 20 4 9 12 7 10 11 12 13 5 8 21 6 22 23 7 24 25 26 27 28 29 30 13 14 16 31 32 17 33 34 35 15 19 36 18 37 38 39 40 41 42 43 19 20 44 45 46 47 1.4861 1.4072 1.4029 1.495 1.4969 1.4925 1.3454 1.4161 1.5462 1.5477 1.1099 1.5474 1.1075 1.107 1.5466 1.1065 1.1085 1.1062 1.1177 1.1039 1.105 1.1052 1.4356 1.4116 1.5403 1.1205 1.1058 1.5401 1.1199 1.1041 1.0901 1.4143 1.4093 1.0956 1.4124 1.0952 1.1027 1.1048 1.1059 1.1044 1.1055 1.106 1.4329 1.5212 1.0973 1.1067 1.1068 1.1036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 4 4 9 7 7 10 12 1 1 1 5 5 8 4 4 4 6 6 22 5 5 5 7 7 24 2 2 2 6 6 26 4 4 4 28 28 29 1 1 13 2 2 2 16 16 31 2 2 2 17 17 33 1 1 3 3 3 9 9 9 19 13 13 18 10 10 10 38 38 39 11 11 11 41 41 42 15 15 19 14 14 18 18 18 18 45 45 46 1 1 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 9 12 12 10 11 11 13 5 8 21 8 21 21 6 22 23 22 23 23 7 24 25 24 25 25 6 26 27 26 27 27 28 29 30 29 30 30 13 14 14 16 31 32 31 32 32 17 33 34 33 34 34 3 35 35 9 15 15 19 36 36 18 37 37 38 39 40 39 40 40 41 42 43 42 43 43 19 20 20 18 44 44 45 46 47 46 47 47 125.5656 127.9891 106.3345 110.5886 112.0338 112.1559 104.6166 111.0182 110.3225 106.2205 111.6319 108.6177 108.844 114.9738 107.3639 109.158 109.7846 108.8663 106.3457 111.7957 110.151 110.0297 109.1419 109.156 106.4129 112.4088 108.4999 110.7511 108.6827 109.823 106.4676 111.3077 110.3767 110.3009 108.0819 108.3333 108.3484 105.4959 132.7395 121.7605 114.499 110.3438 107.3523 109.712 108.1396 106.4327 113.1129 111.0374 107.7908 109.8541 108.3359 106.4301 113.4615 121.8636 124.6037 110.0889 129.8148 120.0945 116.9863 122.3647 120.6489 119.0642 119.8512 121.0846 111.2406 112.4211 109.4894 108.5771 107.6258 107.2979 110.1965 112.2164 110.2857 108.0294 108.4877 107.5029 119.5861 120.9224 119.4915 122.5085 118.9812 118.5103 111.4109 111.4299 111.4086 107.0754 107.6514 107.6461 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 12 12 12 4 4 12 12 4 4 9 9 10 10 10 11 11 11 7 7 7 11 11 11 7 7 7 10 10 10 13 13 12 12 1 1 1 8 8 8 21 21 21 1 1 1 5 5 5 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 1 1 14 14 1 1 13 13 2 2 2 31 31 31 32 32 32 2 2 2 33 33 33 34 34 34 3 3 9 9 9 9 36 36 13 13 37 37 15 15 20 20 15 15 15 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 4 4 4 4 4 4 9 9 9 9 12 12 12 12 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 13 13 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 15 15 15 15 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 20 5 8 21 5 8 21 13 14 13 14 3 35 3 35 6 26 27 6 26 27 16 31 32 16 31 32 17 33 34 17 33 34 1 35 9 15 6 22 23 6 22 23 6 22 23 28 29 30 28 29 30 28 29 30 7 24 25 7 24 25 7 24 25 2 26 27 2 26 27 2 26 27 3 15 3 15 19 36 19 36 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 18 37 18 37 18 44 18 44 19 20 19 20 14 44 14 44 45 46 47 45 46 160.3869 -75.3195 42.4848 -23.9731 100.3205 -141.8752 176.8173 -3.9345 0.397 179.6451 -176.8569 6.0773 -0.5517 -177.6175 -84.3531 155.4257 38.9108 149.7286 29.5074 -87.0075 162.8242 -72.8229 42.7685 -71.326 53.0268 168.6183 -75.8123 48.2291 164.4404 159.1298 -76.8288 39.3824 0.4478 177.4201 -0.174 -179.6702 -64.0013 173.5285 58.644 172.4518 49.9816 -64.903 52.4354 -70.0348 175.0807 53.4781 -66.5393 173.761 177.418 57.4006 -62.2991 -62.6989 177.2838 57.5841 155.7089 34.1804 -82.8288 -83.1322 155.3393 38.33 32.9072 -88.6212 154.3695 -70.9698 49.1456 165.2484 51.1393 171.2547 -72.6425 167.0647 -72.8199 43.2829 -0.1469 179.4058 -179.4975 0.0552 -179.151 0.715 -0.003 179.863 -61.4602 60.5537 179.7124 173.8521 -64.134 55.0247 58.1563 -179.8298 -60.6712 -58.7815 61.6475 -178.5297 176.5319 -63.039 56.7838 60.6528 -178.9182 -59.0953 179.4221 -0.4773 -0.0309 -179.9304 -0.0735 179.9344 -179.9419 0.066 -0.0425 179.987 179.8557 -0.1148 0.098 -179.9098 -179.9311 0.0611 120.653 -119.8271 0.416 -59.3175 60.2024 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 246.20199999999988 AuxInfo=1/0/N:16,17,20,8,10,11,6,5,19,14,7,15,12,18,4,13,9,3,2,1/E:(1,2)(5,6)/CRV:9.3,10.3,12.3,13.3,14.3,16.3,17.3,18.2/rA:47NNN2CCCCCC3CCC3C3C3C3CCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s2s6;s4;s1;s2;s2;s1s3;s3s9;s9;s13;s10;s11;s15;s14s18;s18;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s10;s11;s11;s12;s14;s15;s16;s16;s16;s17;s17;s17;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.153259 0.000000 2.292430 4.407393 0.000000 1.486135 4.239741 3.729222 0.000000 2.495084 3.101076 4.291871 1.540231 0.000000 3.084166 2.486296 4.500055 2.564208 1.533781 0.000000 4.240149 1.502290 5.150111 3.880205 2.541500 1.540351 0.000000 2.466079 5.333350 4.492752 1.534479 2.528858 3.906194 5.055044 0.000000 1.412435 5.381958 2.326722 2.573294 3.836701 4.282467 5.506397 3.226564 0.000000 4.524300 1.503981 4.239166 4.966204 4.128487 3.192349 2.468917 6.236298 5.486227 0.000000 5.415174 1.500922 5.510568 5.415142 4.144431 3.766334 2.480596 6.277680 6.685463 2.483035 0.000000 1.417254 3.444748 1.344636 2.612568 2.973182 3.327435 4.023860 3.492802 2.266126 3.661257 4.599243 0.000000 2.273819 5.481368 1.409589 3.718428 4.709128 4.985763 5.950024 4.375723 1.440088 5.315167 6.709143 2.203201 0.000000 2.584785 6.614969 3.656012 3.234608 4.687495 5.152096 6.533607 3.616303 1.405452 6.722422 7.955728 3.658177 2.479442 0.000000 3.610442 6.785059 2.556242 4.987863 6.077185 6.295992 7.277149 5.526787 2.467964 6.450626 8.005597 3.585344 1.406933 2.876152 0.000000 4.823307 2.499562 3.800315 5.600403 4.999912 4.386003 3.816013 6.719441 5.605409 1.527574 3.054378 3.621008 5.060884 6.939727 6.055134 0.000000 5.512803 2.483274 5.891294 5.281627 3.981909 4.136285 3.102077 5.793780 6.865757 3.802252 1.529704 4.840595 7.036586 8.090808 8.388925 4.239685 0.000000 4.166841 7.766855 3.759114 5.323505 6.614118 6.884954 8.051496 5.730152 2.786074 7.498051 9.062239 4.551168 2.397959 2.457836 1.388442 7.275078 9.387011 0.000000 3.761135 7.685493 4.177999 4.595277 6.019120 6.387905 7.720635 4.909419 2.382826 7.607663 9.032196 4.571457 2.788328 1.383446 2.451003 7.649291 9.248079 1.426699 0.000000 5.662121 9.163958 5.054806 6.804521 8.107348 8.334585 9.485812 7.147797 4.280949 8.784166 10.448626 5.977681 3.782420 3.799904 2.505647 8.458973 10.816571 1.496067 2.510493 0.000000 2.109066 4.865787 4.348568 1.124815 2.188796 2.751562 4.253235 2.180663 2.758604 5.439444 6.141576 3.391405 4.070442 3.004762 5.189407 6.219232 6.136909 5.291130 4.365018 6.717125 0.000000 3.437273 3.806742 5.355865 2.170238 1.106810 2.174632 2.979103 2.676059 4.703463 4.978981 4.618017 4.035482 5.701151 5.368075 7.044721 5.947341 4.212035 7.474431 6.741045 8.959859 2.585165 0.000000 2.725866 2.663650 4.064848 2.186982 1.112467 2.174755 2.591700 2.824130 4.133517 3.869712 3.467445 2.729870 4.751292 5.180358 6.155048 4.520718 3.107800 6.868063 6.448596 8.357797 3.113199 1.761669 0.000000 2.650296 2.648281 3.768036 2.647337 2.185146 1.110189 2.176845 4.148462 3.645271 2.843796 4.116895 2.800794 4.194253 4.567143 5.432399 3.902517 4.722582 6.055663 5.682335 7.465340 2.747473 3.068414 2.724162 0.000000 3.769748 3.430101 5.389272 3.010474 2.178344 1.105819 2.174734 4.300231 4.814141 4.020202 4.617689 4.270747 5.680554 5.438777 6.914643 5.329667 4.972338 7.333804 6.681470 8.749201 2.800835 2.394179 3.059959 1.766529 0.000000 4.825950 2.147511 5.915668 4.203282 2.689265 2.178405 1.111958 5.127426 6.174784 3.394473 2.529866 4.693222 6.721063 7.159669 8.091298 4.631178 2.673886 8.835881 8.419585 10.301006 4.635259 2.737283 2.627727 3.089976 2.605470 0.000000 5.045360 2.186648 5.857249 4.723106 3.481810 2.180476 1.111214 5.993918 6.199561 2.603726 2.998364 4.849891 6.609919 7.156131 7.863474 4.109442 3.886931 8.608526 8.288995 9.994843 4.900058 3.837930 3.681035 2.606859 2.396419 1.774559 0.000000 2.694001 6.195907 4.563727 2.189835 3.494963 4.739370 5.984670 1.098127 2.946541 6.950218 7.209090 3.832584 4.138427 3.000989 5.085357 7.316138 6.783530 5.084072 4.175701 6.420117 2.546226 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5.823654 6.977829 3.114014 2.497619 4.456417 3.221660 2.348893 6.962329 5.228365 0.000000 5.722171 2.863517 4.678778 6.385056 5.616986 5.121873 4.295239 7.361802 6.595310 2.211633 2.901769 4.472484 6.034505 7.973238 7.039098 1.104782 4.023387 8.337107 8.723951 9.524862 7.111647 6.477298 4.953471 4.821371 6.094366 4.922686 4.591260 8.030140 6.956222 8.078016 2.586447 3.100182 3.537583 2.087089 3.672465 8.574846 6.957289 1.792420 0.000000 5.567419 3.490540 4.296489 6.440972 5.910078 5.136210 4.617045 7.635999 6.162300 2.175427 4.109377 4.398994 5.465921 7.445415 6.269813 1.105949 5.401748 7.523961 8.018788 8.591573 6.961543 6.886268 5.525710 4.504323 5.986579 5.521469 4.675652 8.167671 7.446959 8.419960 2.484031 2.489298 4.584458 3.590747 3.945866 8.131958 6.115623 1.782603 1.780524 0.000000 5.171913 2.787500 5.471826 5.008645 3.910030 4.351603 3.606833 5.341362 6.488206 4.029754 2.183137 4.469812 6.615914 7.729129 7.960240 4.262865 1.104435 9.001497 8.879297 10.438866 5.963367 4.232380 2.883649 4.837720 5.281495 3.327403 4.531332 6.279708 4.652807 5.698202 4.640454 4.756353 3.108326 2.500998 3.434599 7.939989 8.300462 4.181144 3.958472 5.362259 0.000000 5.625458 2.840630 6.447200 5.055675 3.635156 3.870974 2.926764 5.492585 7.026867 4.290464 2.209413 5.259747 7.431980 8.122074 8.833711 5.072441 1.105508 9.732021 9.397872 11.224952 5.800769 3.582514 2.952059 4.678372 4.518581 2.158844 3.724176 6.560186 5.051818 5.547664 4.651036 4.911368 2.578329 3.099276 4.287732 8.129318 9.314078 5.214110 4.917395 6.112927 1.788215 0.000000 6.768856 3.479234 7.069287 6.479569 5.162135 5.292755 4.132477 6.883148 8.116430 4.632816 2.185466 6.084359 8.251995 9.341493 9.595155 5.019601 1.106024 10.654698 10.520739 12.092856 7.321076 5.281684 4.303094 5.902047 6.053090 3.604471 4.761233 7.889366 6.266398 7.072240 4.842324 5.532058 2.509293 2.492916 5.012414 9.496698 9.899413 5.289135 4.484573 6.026356 1.793812 1.783511 0.000000 4.716933 8.791894 5.302334 5.363914 6.819431 7.197044 8.614727 5.599767 3.403289 8.741858 10.162909 5.623477 3.904011 2.165303 3.442429 8.862184 10.410471 2.181279 1.097251 2.729293 4.960036 7.417804 7.348287 6.546239 7.348331 9.272856 9.132442 4.778806 6.289440 6.263938 9.670543 7.894144 10.927448 10.498423 6.685385 2.499498 4.357335 8.039581 9.796212 9.058176 9.851380 10.286996 11.483948 0.000000 6.222099 9.758686 5.777879 7.290779 8.564093 8.637951 9.854103 7.792266 4.844873 9.301767 11.135705 6.619912 4.490732 4.210142 3.290943 9.098219 11.651511 2.183536 2.868011 1.106713 7.026571 9.376786 8.944409 7.736260 8.915504 10.705948 10.233504 7.089851 8.297592 8.625277 10.152435 8.438137 11.899866 11.240641 7.683260 4.957001 3.558151 8.299784 10.052297 8.983430 11.085842 11.749684 12.689214 2.776936 0.000000 6.225664 10.058611 5.776500 7.280311 8.661408 9.033075 10.253439 7.446829 4.845022 9.784662 11.341726 6.620344 4.487588 4.214191 3.286468 9.467521 11.652835 2.183817 2.874303 1.106769 7.185705 9.432458 8.915265 8.237573 9.420795 11.004780 10.801903 6.607105 7.818846 8.310639 10.745270 9.043598 12.215572 11.421011 7.693910 4.963532 3.551397 8.535013 10.317568 9.498977 10.950910 11.764536 12.656261 2.788620 1.780189 0.000000 6.169293 9.479559 5.145856 7.446555 8.638945 8.790185 9.841421 7.885632 4.874491 8.974122 10.743741 6.230522 4.065742 4.670312 2.656186 8.488620 11.240852 2.181114 3.476702 1.103567 7.445993 9.549110 8.800899 7.867881 9.273505 10.701805 10.303681 7.231589 8.162317 8.850947 9.872721 8.256977 11.594077 10.690845 7.246180 5.627965 2.426301 7.607298 9.337081 8.356194 10.578951 11.489250 12.212674 3.803560 1.784195 1.784179 0.000000 0.6148665 0.1720510 0.1481149 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= 246 246 246 246 246 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 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= 15225 NPrTT= 75967 LenC2= 13390 LenP2D= 41918. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 5.30D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 245 245 245 245 245 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -826.685932836823 -826.782815362714 -0.096882525891 -827.019608018111 -0.236792655397 -826.184908509955 0.834699508156 -827.018279958985 -0.833371449030 -827.115885818874 -0.097605859889 -827.116323503924 -0.000437685049 -827.116412340570 -0.000088836647 -827.116443092220 -0.000030751650 -827.116394734180 0.000048358040 -827.116398520645 -0.000003786465 -827.116397381413 0.000001139232 -827.116398834696 -0.000001453282 -827.116398872287 -0.000000037592 -827.116398872968 -0.000000000681 -827.116398873066 -0.000000000098 -827.116398873097 -0.000000000031 -827.116398873 17 8.231702767884e+02 -5.106984924118e+03 1.863637875878e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215240 IEndB= 215240 NGot= 402653184 MDV= 402519355 LenX= 402519355 LenY= 402454398 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. -8.45828702e-01 -1.13583428e+00 9.17649617e-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 7 7 7 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 1 1 1 1 1 0.000723454 0.005530777 -0.001158267 -0.011994331 0.005183385 0.010238626 -0.004843551 0.005884505 -0.004425215 0.001489590 -0.002579422 0.001037437 -0.000913461 0.000751012 -0.001980302 -0.001612326 0.002135757 0.005398471 0.002630286 -0.001434713 -0.003070941 0.006726306 -0.003709892 -0.002916929 -0.008313452 0.006766075 -0.004376147 0.008027450 -0.006196594 -0.001944882 0.007967244 0.003156427 -0.007348638 0.011794741 -0.006523831 0.004468838 -0.012177031 -0.009523914 0.003230320 -0.016359985 -0.008932612 0.002364543 -0.013360064 0.003421318 -0.004049501 0.006513147 0.000730720 -0.004443204 -0.001278531 0.000038594 -0.003212923 0.009855857 -0.004087407 0.003885319 0.010136785 0.006835170 -0.001999348 0.009589519 0.005095682 -0.001315124 -0.004215140 0.002297803 -0.007439755 0.002376632 -0.001298075 0.000964005 0.003392569 0.000381876 0.002648601 -0.002223802 -0.001450541 -0.000951993 0.000083177 -0.001696443 0.001608574 0.003051816 0.002815293 -0.000525644 -0.001787610 0.004550213 0.000745687 0.004554166 -0.000235572 0.000226798 -0.004065105 0.003045042 -0.003318121 -0.002837539 -0.005328640 0.003862039 -0.004191265 -0.000828857 0.002370288 -0.004443400 0.000607352 -0.002896479 -0.001626628 0.000453956 0.004336426 -0.000101623 -0.006709442 0.004137519 0.000831238 0.000133874 0.001440749 0.000974181 -0.006698608 0.003883491 0.001834677 0.004281107 -0.001994844 0.001591584 -0.000733800 0.000913681 -0.004522135 0.003136933 -0.001733502 0.000749050 0.006156832 0.002616610 0.003729917 0.001579809 -0.002319400 -0.001716832 -0.005151536 0.003385730 -0.006717216 0.000002988 -0.003137914 0.004548599 -0.002410722 0.002058150 0.003218211 0.000238715 0.004385016 0.004217311 -0.003015025 -0.001661834 -0.001306481 0.003334426 -0.001986013 0.016359985 0.004749762 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -827.122756877909 -827.122770846283 -0.000013968374 -827.122770538048 0.000000308235 -827.122770938243 -0.000000400195 -827.122770956250 -0.000000018007 -827.122770958204 -0.000000001955 -827.122770958742 -0.000000000538 -827.122770958757 -0.000000000015 -827.122770958758 -0.000000000001 -827.122770959 9 8.227842163495e+02 -5.078245363476e+03 1.849446821019e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215240 IEndB= 215240 NGot= 402653184 MDV= 402519355 LenX= 402519355 LenY= 402454398 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 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 -14.043485 -13.988291 -13.974022 -9.953897 -9.941077 -9.928374 -9.919141 -9.917057 -9.913852 -9.913035 -9.903453 -9.902659 -9.900986 -9.896123 -9.894495 -9.894465 -9.889938 -9.884393 -9.882131 -9.872690 -0.923579 -0.832528 -0.809462 -0.760263 -0.727800 -0.691898 -0.683117 -0.680750 -0.658250 -0.647942 -0.616253 -0.603979 -0.575184 -0.556414 -0.552458 -0.543477 -0.520196 -0.499440 -0.497635 -0.463016 -0.440824 -0.428259 -0.424799 -0.412975 -0.404971 -0.401781 -0.395706 -0.390318 -0.383332 -0.378602 -0.369143 -0.364823 -0.362993 -0.356788 -0.350627 -0.343398 -0.336109 -0.328478 -0.325918 -0.322048 -0.312775 -0.308479 -0.307174 -0.303061 -0.299605 -0.295030 -0.292332 -0.284717 -0.279973 -0.277518 -0.249502 -0.203450 -0.192523 -0.186082 -0.165347 -0.040810 -0.006233 0.017183 0.069505 0.076212 0.081280 0.088874 0.094543 0.097336 0.104597 0.110306 0.111075 0.113911 0.117397 0.121346 0.123708 0.128540 0.129493 0.136313 0.140473 0.145886 0.149914 0.153624 0.156122 0.162151 0.167240 0.168020 0.171811 0.174460 0.178590 0.184384 0.186275 0.190897 0.191128 0.193895 0.199610 0.203470 0.204333 0.209858 0.217206 0.223143 0.230724 0.235806 0.240853 0.242246 0.251222 0.254460 0.260669 0.265846 0.271628 0.280329 0.282623 0.296919 0.301400 0.308276 0.315153 0.317281 0.320580 0.331505 0.336802 0.341203 0.346015 0.350063 0.353093 0.359994 0.367899 0.374688 0.379412 0.381586 0.386590 0.390576 0.402965 0.409510 0.414058 0.415975 0.423189 0.429473 0.434596 0.439779 0.442421 0.450453 0.457165 0.462094 0.466861 0.473627 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|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|47 H 1S|2S 1.15922 0.83094 0.82578 0.73333 0.97502 1.00865 1.09641 0.08527 0.14311 0.35399 1.15946 0.83084 0.83122 0.78189 1.02595 0.92676 1.03581 0.21082 0.10141 0.22043 1.15984 0.83023 0.88778 0.78037 0.90159 1.06168 0.93665 -0.03669 0.26751 0.30344 1.17438 0.81412 0.73414 0.56780 0.88937 0.78331 0.90934 0.05700 0.02941 0.08622 1.17427 0.81415 0.72131 0.66485 0.85305 0.90653 0.90702 0.08587 0.13623 0.16041 1.17429 0.81417 0.72324 0.63218 0.88087 0.89323 0.88579 0.09472 0.15949 0.14224 1.17436 0.81418 0.73133 0.64492 0.89689 0.87919 0.84449 0.12974 0.12658 0.12725 1.17424 0.81427 0.72489 0.70151 0.93040 0.88276 0.89673 0.23725 0.16893 0.17755 1.17429 0.81396 0.75863 0.32118 0.83118 0.91109 0.86779 -0.08611 -0.03181 0.14080 1.17437 0.81424 0.73385 0.61615 0.92558 0.79985 0.89275 0.16843 0.04765 0.14335 1.17435 0.81425 0.73380 0.61244 0.81009 0.91318 0.89889 0.09098 0.12915 0.13223 1.17442 0.81408 0.78055 0.47032 0.97014 0.80063 0.79846 0.11913 0.13358 0.19505 1.17434 0.81391 0.76118 0.39901 0.89542 0.87597 0.82784 -0.01821 0.09901 0.19558 1.17433 0.81410 0.74649 0.52181 0.90363 0.90539 0.82310 0.03975 0.19153 0.23671 1.17436 0.81401 0.74970 0.56421 0.90589 0.90495 0.81001 0.14944 0.22177 0.22974 1.17423 0.81432 0.72373 0.70119 0.92572 0.89946 0.88725 0.22032 0.19304 0.16575 1.17426 0.81434 0.72674 0.67927 0.92053 0.88302 0.90030 0.22563 0.15757 0.19845 1.17441 0.81408 0.75555 0.38696 0.89670 0.87409 0.80243 -0.12532 -0.15554 0.10364 1.17439 0.81406 0.74852 0.56380 0.91758 0.88185 0.80984 0.14538 0.08089 0.22112 1.17420 0.81431 0.72302 0.73388 0.88452 0.91942 0.92425 0.17152 0.23794 0.23479 0.51633 0.27461 0.51346 0.28028 0.51144 0.25790 0.51358 0.26163 0.51367 0.28537 0.51762 0.28407 0.51349 0.28542 0.51056 0.24935 0.50895 0.26580 0.50985 0.27552 0.51259 0.30238 0.51763 0.26948 0.51266 0.30231 0.51776 0.27494 0.50677 0.19300 0.51555 0.25185 0.51379 0.23617 0.50957 0.21687 0.51302 0.28630 0.50912 0.27880 0.50912 0.26739 0.51251 0.28193 0.50934 0.27941 0.51619 0.26092 0.50868 0.26623 0.50863 0.26563 0.51158 0.26251 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 N N N 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 H H H H H -0.211715 -0.124603 -0.092392 -0.045085 -0.423692 -0.400214 -0.368932 -0.708537 0.299007 -0.316210 -0.309362 -0.256357 -0.024047 -0.356828 -0.524089 -0.705007 -0.680111 0.473005 -0.357426 -0.817857 0.209065 0.206269 0.230662 0.224791 0.200961 0.198305 0.201086 0.240088 0.225249 0.214630 0.185023 0.212894 0.185027 0.207298 0.300230 0.232598 0.250046 0.273560 0.200676 0.212087 0.223483 0.205556 0.211248 0.222887 0.225085 0.225743 0.225905 0.00000 -8.32220977e-01 -1.15673871e+00 9.18490897e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1153 -2.9401 2.3346 4.3092 -108.6562 -118.3647 -125.5760 -0.6346 0.3519 -0.7599 8.8761 -0.8324 -8.0437 -0.6346 0.3519 -0.7599 89.8340 -20.6915 -18.8510 26.7068 11.0276 -5.1037 15.6792 -8.7410 0.8966 -5.6808 -7370.0521 -1913.6483 -712.0942 25.6918 207.5257 22.8064 81.5040 163.4485 103.9397 -1582.6639 -1423.1498 -444.6310 -14.4254 44.8006 2.7809 0 -827.122771 2.947E-9 1.719E-5 6.599134,-0.6188453,-5.9802887,-0.4718314,0.2616024,-0.5649338 C01 [X(C17H27N3)] -0.832221 -1.1567387 0.9184909 @ 0.000009239 -0.000043938 0.000027129 -0.000004200 -0.000015994 -0.000010271 0.000037368 0.000012664 0.000002601 0.000007239 -0.000032383 0.000003474 -0.000002440 0.000014226 0.000007864 0.000014860 -0.000022932 -0.000007881 -0.000003555 -0.000044120 0.000012898 0.000003350 0.000011111 -0.000016430 0.000006238 -0.000003396 0.000001124 0.000016197 0.000034748 -0.000004415 -0.000049004 -0.000011285 -0.000010896 0.000025171 0.000041271 -0.000012810 -0.000000207 0.000024251 -0.000007521 0.000061062 0.000004571 -0.000006369 0.000027031 -0.000028765 0.000007834 0.000019226 0.000010219 0.000002642 -0.000001223 -0.000006394 0.000005193 -0.000035000 0.000043538 -0.000018357 -0.000063136 -0.000030578 0.000015719 -0.000018860 -0.000010912 0.000009509 0.000014519 -0.000006284 0.000027640 0.000004231 0.000000808 -0.000001879 -0.000010369 0.000010822 -0.000011867 0.000013318 -0.000015436 0.000003870 0.000007431 -0.000004502 -0.000019222 -0.000007361 -0.000004164 -0.000013714 -0.000012798 0.000004370 -0.000001524 -0.000018550 0.000000353 -0.000005138 0.000007744 -0.000006608 0.000003258 0.000005978 0.000017323 -0.000013818 0.000007205 0.000008635 0.000011834 -0.000002929 0.000019595 0.000006179 0.000011453 -0.000004285 -0.000020542 -0.000024261 -0.000000649 -0.000004655 -0.000011094 -0.000006965 0.000000906 0.000001324 0.000017148 -0.000008511 -0.000002116 -0.000000976 0.000006780 -0.000008429 0.000006805 0.000007364 0.000026864 0.000005905 0.000019091 -0.000007560 -0.000003559 -0.000006879 -0.000003636 0.000013404 0.000014934 0.000007752 0.000019715 0.000003285 0.000005639 -0.000008468 -0.000000254 -0.000012572 0.000004004 -0.000002613 -0.000012532 -0.000014564 -0.000006502 -0.000018638 0.000004979 0.000000102 -0.000009970 -0.000003308 0.000010840 246.20199999999988 AuxInfo=1/0/N:16,17,20,8,10,11,6,5,19,14,7,15,12,18,4,13,9,3,2,1/E:(1,2)(5,6)/CRV:9.3,10.3,12.3,13.3,14.3,16.3,17.3,18.2/rA:47NNN2CCCCCC3CCC3C3C3C3CCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s2s6;s4;s1;s2;s2;s1s3;s3s9;s9;s13;s10;s11;s15;s14s18;s18;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s10;s11;s11;s12;s14;s15;s16;s16;s16;s17;s17;s17;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000211878 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C17H27N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 246.20199999999988 0 1 AuxInfo=1/0/N:16,17,20,8,10,11,6,5,19,14,7,15,12,18,4,13,9,3,2,1/E:(1,2)(5,6)/CRV:9.3,10.3,12.3,13.3,14.3,16.3,17.3,18.2/rA:47NNN2CCCCCC3CCC3C3C3C3CCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s2s6;s4;s1;s2;s2;s1s3;s3s9;s9;s13;s10;s11;s15;s14s18;s18;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s10;s11;s11;s12;s14;s15;s16;s16;s16;s17;s17;s17;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9552.inp" -scrdir="/scratch/" chk=000211878-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 000211878 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 14 14 14 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 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 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 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| 0.000292 0.000076 0.116241 0.025243 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.243559e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1578.8915054486 254 588 254 75 75 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 0 246.20199999999988 AuxInfo=1/0/N:16,17,20,8,10,11,6,5,19,14,7,15,12,18,4,13,9,3,2,1/E:(1,2)(5,6)/CRV:9.3,10.3,12.3,13.3,14.3,16.3,17.3,18.2/rA:47NNN2CCCCCC3CCC3C3C3C3CCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s2s6;s4;s1;s2;s2;s1s3;s3s9;s9;s13;s10;s11;s15;s14s18;s18;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s10;s11;s11;s12;s14;s15;s16;s16;s16;s17;s17;s17;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.276095 0.000000 2.298101 4.524368 0.000000 1.486085 4.330562 3.731332 0.000000 2.499463 3.149791 4.290987 1.546169 0.000000 3.106839 2.527798 4.491071 2.608688 1.547373 0.000000 4.281308 1.494984 5.168060 3.923420 2.561929 1.546597 0.000000 2.490263 5.415706 4.522110 1.547695 2.559359 3.963778 5.105087 0.000000 1.407223 5.501143 2.337258 2.573210 3.831536 4.283890 5.529521 3.263771 0.000000 4.635427 1.496915 4.324760 5.055689 4.162846 3.229682 2.459603 6.314503 5.602682 0.000000 5.537346 1.492523 5.671088 5.484144 4.178745 3.790601 2.477248 6.336295 6.812184 2.480629 0.000000 1.402897 3.579985 1.345432 2.596736 2.970411 3.331190 4.061700 3.498467 2.249190 3.762736 4.761372 0.000000 2.262883 5.597747 1.416100 3.710030 4.696322 4.968311 5.960207 4.403255 1.435584 5.419367 6.855972 2.185660 0.000000 2.582455 6.730856 3.674748 3.235072 4.679273 5.151943 6.552447 3.657180 1.411585 6.847480 8.071304 3.646233 2.487327 0.000000 3.606818 6.904329 2.563319 4.988091 6.070163 6.277663 7.285975 5.566567 2.469308 6.558344 8.162421 3.575748 1.414346 2.887886 0.000000 4.946524 2.554545 3.911465 5.698446 5.055783 4.434536 3.841155 6.811901 5.737712 1.540342 3.149093 3.747488 5.188420 7.080774 6.184228 0.000000 5.693743 2.530630 6.109445 5.405359 4.087241 4.227892 3.166879 5.902394 7.051649 3.831762 1.540083 5.061139 7.241991 8.264050 8.605680 4.348355 0.000000 4.196454 7.918005 3.799509 5.357525 6.639233 6.899983 8.091491 5.805485 2.820331 7.644689 9.240005 4.572503 2.436421 2.491928 1.412413 7.438781 9.626802 0.000000 3.778585 7.821629 4.205848 4.620026 6.032964 6.399289 7.752620 4.976693 2.405015 7.748382 9.178470 4.576423 2.806957 1.409290 2.458957 7.804827 9.455379 1.432873 0.000000 5.716183 9.332344 5.111099 6.866153 8.156953 8.368726 9.542512 7.253113 4.340874 8.945029 10.648597 6.019969 3.841715 3.866675 2.552829 8.632936 11.080848 1.521151 2.552068 0.000000 2.088507 4.953964 4.335594 1.109920 2.172167 2.792298 4.292295 2.176458 2.735511 5.547610 6.198180 3.359437 4.042766 2.979626 5.169191 6.327971 6.238349 5.300994 4.366505 6.757445 0.000000 3.429576 3.841259 5.356046 2.153866 1.107456 2.186530 3.003775 2.687053 4.683885 5.006343 4.633893 4.033181 5.681230 5.336808 7.029167 6.001797 4.294720 7.484475 6.734697 8.995569 2.538072 0.000000 2.733817 2.698047 4.076018 2.177023 1.106978 2.174290 2.604220 2.835040 4.138521 3.872378 3.509181 2.741499 4.753337 5.183503 6.165286 4.557041 3.234813 6.910857 6.476322 8.424750 3.084834 1.772538 0.000000 2.677610 2.708702 3.743382 2.701489 2.190531 1.106514 2.176846 4.211916 3.652253 2.907536 4.162488 2.790655 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3.966197 4.245594 4.368096 3.507150 4.645099 4.162029 3.000442 4.690194 3.910626 0.000000 2.955099 7.002012 4.538903 3.080079 4.557539 5.119680 6.609931 3.344191 2.201954 7.277138 8.322622 4.241125 3.491169 1.095587 3.983334 7.696999 8.414855 3.481698 2.181880 4.733874 2.563262 5.010508 5.217064 4.729858 5.210158 7.109176 7.218697 2.710849 4.229898 3.890995 8.207110 6.506223 9.038208 8.840125 5.136910 0.000000 4.439114 7.262835 2.869531 5.884424 6.837721 6.965362 7.818107 6.477053 3.461682 6.762681 8.445722 4.106712 2.177555 3.982995 1.095170 6.158931 8.965556 2.188968 3.461291 2.783840 6.146628 7.846914 6.816030 6.051941 7.640437 8.679293 8.341864 6.087864 6.565703 7.535439 7.708242 6.180661 9.332881 8.322634 5.026789 5.078480 0.000000 4.192641 2.851422 2.906865 5.117437 4.719764 4.370557 4.102940 6.128886 4.900125 2.195308 3.614960 2.879687 4.250013 6.278659 5.253457 1.102722 4.526547 6.547161 6.959987 7.752155 5.819937 5.738839 4.178405 3.813828 5.390656 4.910720 4.580001 6.641797 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8.614728 5.599768 3.403290 8.741858 10.162910 5.623477 3.904012 2.165303 3.442429 8.862185 10.410471 2.181280 1.097251 2.729293 4.960036 7.417803 7.348288 6.546240 7.348330 9.272856 9.132442 4.778806 6.289440 6.263939 9.670544 7.894145 10.927449 10.498423 6.685385 2.499497 4.357336 8.039582 9.796213 9.058176 9.851381 10.286997 11.483948 0.000000 6.222098 9.758685 5.777879 7.290779 8.564093 8.637951 9.854103 7.792266 4.844873 9.301767 11.135706 6.619911 4.490732 4.210142 3.290942 9.098219 11.651511 2.183536 2.868011 1.106712 7.026570 9.376785 8.944409 7.736260 8.915503 10.705948 10.233504 7.089851 8.297591 8.625277 10.152435 8.438137 11.899866 11.240641 7.683260 4.957000 3.558150 8.299784 10.052298 8.983430 11.085842 11.749685 12.689213 2.776936 0.000000 6.225663 10.058610 5.776500 7.280311 8.661407 9.033074 10.253439 7.446829 4.845022 9.784662 11.341725 6.620344 4.487587 4.214190 3.286467 9.467521 11.652834 2.183816 2.874303 1.106768 7.185704 9.432457 8.915265 8.237573 9.420795 11.004779 10.801903 6.607105 7.818846 8.310638 10.745270 9.043598 12.215572 11.421011 7.693910 4.963531 3.551397 8.535013 10.317568 9.498976 10.950909 11.764536 12.656260 2.788620 1.780189 0.000000 6.169293 9.479559 5.145856 7.446555 8.638945 8.790185 9.841421 7.885633 4.874492 8.974121 10.743742 6.230521 4.065742 4.670313 2.656186 8.488620 11.240852 2.181114 3.476703 1.103568 7.445992 9.549109 8.800899 7.867881 9.273504 10.701805 10.303681 7.231589 8.162317 8.850947 9.872721 8.256978 11.594077 10.690845 7.246179 5.627965 2.426301 7.607298 9.337081 8.356194 10.578951 11.489250 12.212674 3.803561 1.784195 1.784180 0.000000 C17H27N3 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 0 246.20199999999988 AuxInfo=1/0/N:16,17,20,8,10,11,6,5,19,14,7,15,12,18,4,13,9,3,2,1/E:(1,2)(5,6)/CRV:9.3,10.3,12.3,13.3,14.3,16.3,17.3,18.2/rA:47NNN2CCCCCC3CCC3C3C3C3CCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s2s6;s4;s1;s2;s2;s1s3;s3s9;s9;s13;s10;s11;s15;s14s18;s18;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s10;s11;s11;s12;s14;s15;s16;s16;s16;s17;s17;s17;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6148665 0.1720510 0.1481149 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= 15225 NPrTT= 75967 LenC2= 13390 LenP2D= 41918. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 5.30D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 245 245 245 245 245 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -826.711431357869 -826.805174225774 -0.093742867904 -827.031504051161 -0.226329825387 -826.247696650803 0.783807400358 -827.029938709244 -0.782242058440 -827.122017752941 -0.092079043697 -827.122401110635 -0.000383357694 -827.122489797289 -0.000088686654 -827.122513903606 -0.000024106317 -827.122798640050 -0.000284736444 -827.122798813977 -0.000000173927 -827.122799015905 -0.000000201928 -827.122799196689 -0.000000180784 -827.122799212626 -0.000000015938 -827.122799213345 -0.000000000719 -827.122799213537 -0.000000000192 -827.122799213537 0.000000000000 -827.122799214 17 8.227841331385e+02 -5.078245184643e+03 1.849446746842e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916533. IVT= 215668 IEndB= 215668 NGot= 939524096 MDV= 414898124 LenX= 414898124 LenY= 414833167 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= 32385 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= 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= 939523368 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532714527. 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 4.13D+02 1.30D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 1.11D+02 2.70D+00. 141 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 3.63D-01 5.79D-02. 141 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 1.23D-04 1.20D-03. 65 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 1.00D-08 6.83D-06. 5 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 6.65D-13 5.43D-08. 2 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 4.91D-16 2.13D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 636 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.951 11.684 202.947 -14.008 10.585 144.940 438.259 14.563 372.691 -39.174 45.812 248.813 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4773.900S 2017-11-19T03:48:34.000+01:00 -14.04349 -13.98829 -13.97403 -9.95390 -9.94108 -9.92838 -9.91914 -9.91705 -9.91386 -9.91303 -9.90345 -9.90265 -9.90098 -9.89612 -9.89449 -9.89446 -9.88993 -9.88439 -9.88213 -9.87270 -0.92358 -0.83253 -0.80947 -0.76027 -0.72780 -0.69190 -0.68312 -0.68075 -0.65825 -0.64794 -0.61625 -0.60398 -0.57518 -0.55642 -0.55246 -0.54347 -0.52020 -0.49944 -0.49764 -0.46302 -0.44082 -0.42826 -0.42480 -0.41298 -0.40497 -0.40178 -0.39570 -0.39032 -0.38333 -0.37860 -0.36914 -0.36482 -0.36299 -0.35679 -0.35063 -0.34340 -0.33611 -0.32848 -0.32592 -0.32205 -0.31278 -0.30848 -0.30717 -0.30306 -0.29960 -0.29503 -0.29233 -0.28472 -0.27997 -0.27752 -0.24950 -0.20346 -0.19252 -0.18608 -0.16534 -0.04081 -0.00623 0.01718 0.06951 0.07622 0.08128 0.08888 0.09455 0.09732 0.10460 0.11031 0.11107 0.11391 0.11740 0.12135 0.12371 0.12854 0.12949 0.13631 0.14047 0.14589 0.14992 0.15362 0.15611 0.16215 0.16724 0.16802 0.17182 0.17446 0.17859 0.18439 0.18628 0.19090 0.19113 0.19389 0.19961 0.20347 0.20433 0.20986 0.21720 0.22314 0.23071 0.23581 0.24084 0.24225 0.25121 0.25445 0.26068 0.26577 0.27160 0.28036 0.28261 0.29692 0.30141 0.30831 0.31517 0.31730 0.32060 0.33150 0.33680 0.34119 0.34601 0.35004 0.35309 0.35998 0.36792 0.37470 0.37936 0.38160 0.38660 0.39053 0.40294 0.40952 0.41406 0.41599 0.42314 0.42941 0.43457 0.43971 0.44243 0.45043 0.45717 0.46210 0.46686 0.47363 0.47610 0.48512 0.49412 0.49863 0.52233 0.52575 0.53315 0.54182 0.54975 0.57277 0.61811 0.62798 0.63439 0.64301 0.65580 0.66657 0.68620 0.70720 0.71920 0.73039 0.75569 0.78109 0.79448 0.81549 0.84788 0.86820 0.86956 0.89410 0.90326 0.90556 0.91693 0.93870 0.94764 0.95982 0.97473 0.98412 0.99387 0.99991 1.00696 1.01512 1.02167 1.02868 1.04837 1.05565 1.07215 1.07438 1.07687 1.09855 1.10463 1.11025 1.11701 1.12931 1.13411 1.15396 1.16169 1.16638 1.18690 1.21144 1.22208 1.22950 1.24963 1.26152 1.27806 1.29996 1.32758 1.34066 1.36096 1.38329 1.40446 1.44467 1.46813 1.51747 1.53743 1.57620 22.32895 22.48786 22.51437 22.51822 22.56459 22.56978 22.58773 22.59728 22.62966 22.64179 22.64375 22.65090 22.66896 22.67518 22.69042 22.72882 22.79931 31.53250 31.54482 31.58960 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 N N N 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 H H H H H -0.211544 -0.124795 -0.092365 -0.045065 -0.423608 -0.400158 -0.368856 -0.708536 0.298897 -0.316291 -0.309207 -0.256355 -0.024092 -0.356846 -0.524228 -0.705022 -0.679950 0.473053 -0.357383 -0.817837 0.209030 0.206248 0.230619 0.224777 0.200925 0.198295 0.201050 0.240079 0.225241 0.214635 0.185036 0.212951 0.185028 0.207256 0.300183 0.232626 0.250073 0.273575 0.200691 0.212098 0.223440 0.205516 0.211215 0.222880 0.225087 0.225740 0.225893 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 N N N C C C C C C C C C C C C C C C C C -0.211544 -0.124795 -0.092365 0.163965 0.013258 0.025544 0.030489 -0.028580 0.298897 0.081695 0.083077 0.043828 -0.024092 -0.124219 -0.274155 -0.018658 -0.039778 0.473053 -0.134503 -0.141117 0.00000 8.65666316e-01 1.28017629e+00 6.96746614e-01 2.74951304e+02 1.16842649e+01 2.02947176e+02 -1.40083522e+01 1.05846157e+01 1.44940267e+02 -6.3132 -0.4492 0.0004 0.0006 0.0009 5.7550 21.8197 26.4417 43.7872 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 21.7591 26.4181 43.7588 51.5617 58.3990 75.3949 93.8611 96.4302 119.6102 135.0339 157.2816 167.7367 203.8119 214.6351 223.4796 225.7907 261.4086 286.0473 294.9901 297.5672 317.4021 321.0121 360.8805 389.1806 426.4517 433.2261 457.1735 468.0982 473.4749 496.1594 550.2236 580.7156 605.2271 635.2887 638.2721 695.8458 749.2666 767.6395 786.3303 797.8779 799.1608 807.2752 812.5349 846.3443 858.7896 893.9600 907.3778 918.8963 924.5221 925.7515 936.2134 990.0761 1001.2251 1006.3144 1041.9819 1047.4149 1052.1270 1068.0416 1072.6239 1082.5806 1088.0844 1096.2632 1117.0180 1125.9863 1131.6527 1139.9577 1158.6237 1192.3394 1197.2005 1221.6743 1241.6187 1255.6524 1273.7234 1279.8158 1284.2707 1290.3479 1291.5426 1298.7992 1324.5215 1325.6806 1356.1344 1358.2504 1364.8674 1366.2858 1374.5791 1389.0694 1389.4026 1393.5485 1397.2517 1405.4767 1440.9245 1451.2170 1460.4170 1462.3094 1466.2065 1467.0514 1469.4576 1470.6895 1474.2783 1477.4247 1478.3687 1479.8218 1484.8443 1487.8312 1491.4037 1492.4184 1586.3597 1632.9226 2849.7124 2859.4912 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