Gaussian 09 GINC-KIMIK2030 CBGUSER 000184939 EM64L-G09RevD.01 11-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 222.1772999999999 0 1 AuxInfo=1/0/N:11,8,9,6,10,5,12,18,4,14,17,16,3,15,13,7,2,1/CRV:8.3,11.3,12.3,14.3,15.3,17.2/rA:43ON2CCCCCCCCCCC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3;s6;s8;s9;s3;s10;s2s7;s12;s2s14;s13;s15;s16s17;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s14;s14;s16;s1;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3004.inp" -scrdir="/scratch/" chk=000184939.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000184939 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 16 14 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 15.9949146 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 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 14 14 15 16 16 17 17 18 7 41 13 15 4 7 11 19 5 20 21 6 22 23 8 24 25 13 26 9 27 28 10 29 30 12 31 32 33 34 35 14 36 37 16 15 38 39 17 18 40 18 42 43 1.443 0.9776 1.3627 1.3615 1.5401 1.5524 1.5315 1.1202 1.5334 1.108 1.1089 1.5371 1.1124 1.1043 1.5364 1.1063 1.1084 1.522 1.1183 1.5363 1.1076 1.1071 1.5338 1.1131 1.1054 1.5354 1.107 1.1096 1.101 1.0942 1.0947 1.5373 1.1082 1.1081 1.4032 1.5053 1.1136 1.1086 1.4113 1.3988 1.0886 1.3952 1.0858 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 13 4 4 4 7 7 11 3 3 3 5 5 20 4 4 4 6 6 22 5 5 5 8 8 24 1 1 1 3 3 13 6 6 6 9 9 27 8 8 8 10 10 29 9 9 9 12 12 31 3 3 3 33 33 34 10 10 10 14 14 36 2 2 7 12 12 12 15 15 38 2 2 14 13 13 18 15 15 18 16 16 17 1 2 3 3 3 3 3 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 41 15 7 11 19 11 19 19 5 20 21 20 21 21 6 22 23 22 23 23 8 24 25 24 25 25 3 13 26 13 26 26 9 27 28 27 28 28 10 29 30 29 30 30 12 31 32 31 32 32 33 34 35 34 35 35 14 36 37 36 37 37 7 16 16 15 38 39 38 39 39 14 17 17 18 40 40 18 42 42 17 43 43 110.0094 118.8703 111.9856 110.0435 108.9597 111.6378 106.0917 107.9347 113.9829 108.6727 109.4339 109.4493 109.4667 105.4863 111.0571 109.8053 110.5945 109.2188 110.2099 105.8137 113.0738 109.712 109.9456 109.3763 108.8852 105.5707 105.3111 109.3491 107.4739 114.6415 109.6958 110.0449 113.7843 109.4709 108.9545 108.8149 109.6989 105.8124 112.9441 108.9332 109.3999 109.0365 110.0677 106.2305 113.3172 109.8185 109.0535 109.0385 109.4255 105.9218 110.4187 111.3601 112.1168 107.6668 107.22 107.8556 114.2607 109.607 108.7854 108.4803 109.4083 105.9743 114.5912 122.3256 123.0831 112.4317 109.2805 109.7545 109.78 109.7462 105.6206 116.3614 121.6805 121.9574 118.4234 119.966 121.6104 118.7951 120.274 120.9309 119.8393 120.0032 120.1572 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 41 41 41 15 15 13 13 7 7 7 11 11 11 19 19 19 4 4 4 11 11 11 19 19 19 4 4 4 7 7 7 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 1 1 3 3 26 26 6 6 6 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 10 10 10 36 36 36 37 37 37 2 2 7 7 12 12 38 38 39 39 2 2 14 14 13 13 40 40 15 15 42 42 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 7 7 7 13 13 15 15 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 3 13 26 7 16 14 17 5 20 21 5 20 21 5 20 21 1 13 26 1 13 26 1 13 26 33 34 35 33 34 35 33 34 35 6 22 23 6 22 23 6 22 23 8 24 25 8 24 25 8 24 25 9 27 28 9 27 28 9 27 28 2 16 2 16 2 16 10 29 30 10 29 30 10 29 30 12 31 32 12 31 32 12 31 32 14 36 37 14 36 37 14 36 37 15 38 39 15 38 39 15 38 39 18 40 18 40 2 17 2 17 2 17 18 42 18 42 17 43 17 43 16 43 16 43 -175.7299 60.6077 -58.8246 -177.0022 3.1324 178.3374 -1.9513 -60.2782 177.3759 62.6608 174.9306 52.5846 -62.1305 56.7713 -65.5746 179.7102 -166.1536 -45.9207 78.4632 -42.2505 77.9825 -157.6337 75.0865 -164.6806 -40.2967 173.097 -67.345 53.6072 48.1061 167.6641 -71.3837 -68.1133 51.4446 172.3968 176.7305 55.8294 -60.5773 -61.3508 177.748 61.3414 53.8095 -67.0917 176.5016 -152.4962 85.1126 -30.5678 -31.2502 -153.6414 90.6782 84.5897 -37.8015 -153.4819 61.5487 -60.4325 -175.7103 -175.873 62.1458 -53.132 -60.9727 177.0461 61.7683 -132.7505 47.1137 109.281 -70.8548 -14.9179 164.9463 60.718 -60.5915 -176.3179 -176.9387 61.7518 -53.9746 -61.6137 177.0767 61.3503 177.0568 54.8542 -60.8016 -61.6922 176.1053 60.4495 54.4647 -67.7378 176.6063 58.6645 -63.316 -178.7678 -178.6997 59.3197 -56.1321 -63.2696 174.7498 59.298 55.1562 -67.003 177.61 177.7522 55.593 -59.7939 -67.0717 170.7691 55.3822 -2.1495 177.7075 177.9966 -2.1464 -105.298 74.9915 16.5778 -163.1326 132.2434 -47.467 -0.1477 179.8896 179.5474 -0.4153 -0.0383 -179.8173 -179.8929 0.3281 1.131 -179.0903 -178.9065 0.8722 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 258 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 43 43 43 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= 12561 NPrTT= 62581 LenC2= 11737 LenP2D= 38227. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 9.13D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00170 0.00251 0.00294 0.00305 0.00356 0.00385 0.00668 0.00935 0.01038 0.01124 0.01349 0.01610 0.01668 0.01818 0.02038 0.02094 0.02128 0.02169 0.02472 0.02996 0.03229 0.03275 0.03408 0.03450 0.03841 0.04156 0.04255 0.04633 0.04667 0.04705 0.04748 0.04802 0.04817 0.04902 0.05083 0.05415 0.05573 0.05609 0.05688 0.06158 0.07082 0.07615 0.08223 0.08307 0.08561 0.08621 0.08634 0.08659 0.08727 0.08975 0.09171 0.09554 0.10515 0.12336 0.12421 0.12558 0.12755 0.12854 0.13007 0.14198 0.15820 0.15974 0.15999 0.16000 0.16007 0.16032 0.16293 0.17296 0.19272 0.20109 0.20731 0.21779 0.21890 0.21973 0.22046 0.22792 0.23266 0.24033 0.25512 0.27969 0.28420 0.28550 0.28672 0.28865 0.28923 0.29041 0.29185 0.29734 0.29955 0.31256 0.31551 0.31807 0.32006 0.32199 0.32310 0.32614 0.32671 0.32721 0.32739 0.32792 0.32812 0.32830 0.32884 0.32905 0.32940 0.33005 0.33047 0.33116 0.33281 0.33674 0.34247 0.34378 0.34819 0.35092 0.35270 0.39230 0.41180 0.42843 0.44556 0.45834 0.51054 0.51468 0.52397 RFO step: Lambda=-5.33656819D-07. 1 2 3 0.00139820 0.00000194 0.00000000 0.00000346 0.00000325 0.00000325 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 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 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 2.79802 1.87207 2.59116 2.59076 2.93321 2.94822 2.92262 2.09831 2.92338 2.09741 2.09889 2.93477 2.08580 2.09650 2.93427 2.09538 2.09491 2.88900 2.09484 2.93787 2.09701 2.09782 2.92272 2.08993 2.09829 2.92662 2.09815 2.09092 2.08320 2.08968 2.09031 2.95147 2.09620 2.09636 2.67815 2.87031 2.08618 2.09214 2.68271 2.66907 2.06578 2.66940 2.06972 2.07060 1.89172 2.08460 1.96775 1.92202 1.89697 1.96612 1.82461 1.88076 2.03663 1.87968 1.89157 1.91040 1.88776 1.84898 1.95454 1.89066 1.92298 1.90290 1.92293 1.86735 1.99737 1.91934 1.89744 1.90311 1.89534 1.84494 1.84510 1.93949 1.91824 2.01816 1.88955 1.85247 2.00147 1.90824 1.89390 1.89482 1.90379 1.85619 1.99103 1.90913 1.89543 1.90031 1.90570 1.85759 1.99924 1.90521 1.90852 1.89374 1.89596 1.85578 1.93722 1.91691 1.94224 1.89417 1.89667 1.87492 2.00959 1.91164 1.90103 1.87887 1.89711 1.85984 2.01490 2.13140 2.13662 1.98948 1.91092 1.88687 1.88560 1.91099 1.87697 2.03849 2.11680 2.12789 2.06850 2.08809 2.12649 2.08089 2.09163 2.11052 2.08366 2.09968 2.09983 -2.99606 1.08466 -0.96057 -3.13282 0.03314 3.13115 -0.01104 -0.93473 -3.09003 1.20015 3.13625 0.98095 -1.01205 1.07969 -1.07561 -3.06861 -3.09238 -0.93889 1.13599 -0.90388 1.24961 -2.95870 1.13335 -2.99635 -0.92147 3.10551 -1.08304 0.99080 0.89238 2.98702 -1.22232 -1.11114 0.98350 3.05735 3.11050 1.01133 -1.02591 -1.03326 -3.13243 1.11352 0.97364 -1.12554 3.12041 -2.62882 1.50548 -0.50674 -0.53679 -2.68567 1.58529 1.50756 -0.64132 -2.65354 1.02862 -1.10375 -3.12140 -3.09696 1.05385 -0.96379 -1.09461 3.05620 1.03855 -2.39002 0.72712 1.79012 -1.37592 -0.30508 2.81207 0.94216 -1.19073 3.07182 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-0.00006 2.79773 1.87217 2.59091 2.59076 2.93345 2.94808 2.92238 2.09822 2.92352 2.09740 2.09883 2.93499 2.08571 2.09662 2.93435 2.09538 2.09494 2.88897 2.09485 2.93757 2.09701 2.09789 2.92278 2.08983 2.09837 2.92670 2.09814 2.09108 2.08327 2.08979 2.09049 2.95128 2.09624 2.09632 2.67829 2.87036 2.08616 2.09223 2.68276 2.66916 2.06577 2.66952 2.06979 2.07063 1.89135 2.08446 1.96762 1.92244 1.89703 1.96581 1.82442 1.88089 2.03647 1.87929 1.89207 1.91015 1.88807 1.84900 1.95494 1.89101 1.92234 1.90256 1.92300 1.86752 1.99766 1.91939 1.89739 1.90305 1.89524 1.84477 1.84478 1.93961 1.91876 2.01786 1.88938 1.85266 2.00133 1.90830 1.89365 1.89487 1.90399 1.85630 1.99093 1.90920 1.89567 1.89963 1.90594 1.85785 1.99893 1.90541 1.90854 1.89353 1.89620 1.85586 1.93730 1.91682 1.94231 1.89434 1.89650 1.87487 2.00969 1.91179 1.90103 1.87874 1.89691 1.85990 2.01515 2.13163 2.13614 1.98975 1.91086 1.88681 1.88583 1.91073 1.87684 2.03889 2.11686 2.12743 2.06846 2.08802 2.12660 2.08098 2.09154 2.11053 2.08349 2.09980 2.09987 -2.99654 1.08470 -0.96117 -3.13301 0.03279 3.13092 -0.01103 -0.93841 -3.09295 1.19716 3.13273 0.97819 -1.01488 1.07574 -1.07880 -3.07187 -3.09004 -0.93683 1.13797 -0.90132 1.25189 -2.95650 1.13580 -2.99418 -0.91938 3.10324 -1.08511 0.98866 0.89018 2.98502 -1.22440 -1.11302 0.98181 3.05558 3.11183 1.01261 -1.02467 -1.03278 -3.13200 1.11391 0.97417 -1.12505 3.12086 -2.62608 1.50806 -0.50397 -0.53360 -2.68265 1.58852 1.51079 -0.63826 -2.65028 1.02843 -1.10396 -3.12163 -3.09693 1.05386 -0.96380 -1.09487 3.05593 1.03826 -2.39175 0.72557 1.78895 -1.37692 -0.30598 2.81134 0.94241 -1.18958 3.07249 3.08207 0.95008 -1.07104 -1.18511 2.96609 0.94498 3.11156 0.98479 -1.03902 -1.03440 3.12202 1.09822 0.98713 -1.13964 3.11974 1.06999 -1.04986 -3.07785 -3.07995 1.08339 -0.94461 -1.06933 3.09401 1.06601 1.02534 -1.08919 -3.12891 -3.12019 1.04846 -0.99125 -1.11222 3.05644 1.01672 -0.03107 3.09564 3.13640 -0.02007 -1.65893 1.48302 0.46946 -2.67178 2.50855 -0.63269 -0.01154 -3.13513 3.12967 0.00609 0.00761 -3.14059 -3.11876 0.01622 0.01276 -3.12223 3.13615 0.00116 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000145 0.000031 0.007357 0.001398 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.006056e-06 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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 14 14 15 16 16 17 17 18 7 41 13 15 4 7 11 19 5 20 21 6 22 23 8 24 25 13 26 9 27 28 10 29 30 12 31 32 33 34 35 14 36 37 16 15 38 39 17 18 40 18 42 43 1.4806 0.9907 1.3712 1.371 1.5522 1.5601 1.5466 1.1104 1.547 1.1099 1.1107 1.553 1.1038 1.1094 1.5527 1.1088 1.1086 1.5288 1.1085 1.5547 1.1097 1.1101 1.5466 1.1059 1.1104 1.5487 1.1103 1.1065 1.1024 1.1058 1.1061 1.5619 1.1093 1.1093 1.4172 1.5189 1.104 1.1071 1.4196 1.4124 1.0932 1.4126 1.0952 1.0957 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 13 4 4 4 7 7 11 3 3 3 5 5 20 4 4 4 6 6 22 5 5 5 8 8 24 1 1 1 3 3 13 6 6 6 9 9 27 8 8 8 10 10 29 9 9 9 12 12 31 3 3 3 33 33 34 10 10 10 14 14 36 2 2 7 12 12 12 15 15 38 2 2 14 13 13 18 15 15 18 16 16 17 1 2 3 3 3 3 3 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 41 15 7 11 19 11 19 19 5 20 21 20 21 21 6 22 23 22 23 23 8 24 25 24 25 25 3 13 26 13 26 26 9 27 28 27 28 28 10 29 30 29 30 30 12 31 32 31 32 32 33 34 35 34 35 35 14 36 37 36 37 37 7 16 16 15 38 39 38 39 39 14 17 17 18 40 40 18 42 42 17 43 43 108.3876 119.4389 112.7438 110.1235 108.6883 112.6503 104.5422 107.7598 116.6903 107.698 108.3792 109.4579 108.1608 105.9389 111.9866 108.3271 110.1786 109.0283 110.1757 106.9914 114.4407 109.9702 108.7153 109.0404 108.5948 105.7074 105.7163 111.1246 109.907 115.6323 108.2634 106.1386 114.6757 109.3341 108.5126 108.5654 109.0794 106.3518 114.0778 109.3853 108.6003 108.8799 109.1883 106.432 114.548 109.1606 109.3501 108.5032 108.6304 106.3283 110.9947 109.8307 111.2822 108.5277 108.6713 107.4248 115.1411 109.5288 108.921 107.6512 108.6963 106.5608 115.445 122.1202 122.4194 113.9885 109.4877 108.1099 108.0369 109.4918 107.5425 116.7967 121.2839 121.9193 118.5164 119.639 121.8392 119.2262 119.8417 120.9238 119.3851 120.3026 120.3112 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 41 41 41 15 15 13 13 7 7 7 11 11 11 19 19 19 4 4 4 11 11 11 19 19 19 4 4 4 7 7 7 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 1 1 3 3 26 26 6 6 6 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 10 10 10 36 36 36 37 37 37 2 2 7 7 12 12 38 38 39 39 2 2 14 14 13 13 40 40 15 15 42 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 7 7 7 13 13 15 15 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 3 13 26 7 16 14 17 5 20 21 5 20 21 5 20 21 1 13 26 1 13 26 1 13 26 33 34 35 33 34 35 33 34 35 6 22 23 6 22 23 6 22 23 8 24 25 8 24 25 8 24 25 9 27 28 9 27 28 9 27 28 2 16 2 16 2 16 10 29 30 10 29 30 10 29 30 12 31 32 12 31 32 12 31 32 14 36 37 14 36 37 14 36 37 15 38 39 15 38 39 15 38 39 18 40 18 40 2 17 2 17 2 17 18 42 18 42 17 43 17 43 16 43 16 -171.6616 62.1466 -55.0366 -179.4974 1.8987 179.4019 -0.6325 -53.556 -177.0457 68.7638 179.6938 56.2041 -57.9864 61.8618 -61.6279 -175.8183 -177.1803 -53.7943 65.0872 -51.7887 71.5973 -169.5212 64.936 -171.678 -52.7965 177.9324 -62.0539 56.7689 51.1299 171.1436 -70.0336 -63.6635 56.3502 175.173 178.2188 57.9448 -58.78 -59.2013 -179.4752 63.7999 55.7852 -64.4887 178.7864 -150.6203 86.2579 -29.0341 -30.7558 -153.8776 90.8305 86.3769 -36.7449 -152.0369 58.9356 -63.2404 -178.843 -177.4426 60.3814 -55.2211 -62.7167 175.1072 59.5047 -136.9383 41.661 102.5664 -78.8343 -17.4795 161.1198 53.9818 -68.2237 176.0022 176.5739 54.3684 -61.4056 -67.9318 169.8627 54.0887 178.3182 56.444 -59.4986 -59.1995 178.9264 62.9838 56.6216 -65.2526 178.8049 61.2993 -60.1575 -176.3435 -176.4685 62.0748 -54.1112 -61.2746 177.2687 61.0827 58.7752 -62.3539 -179.2341 -178.7559 60.115 -56.7652 -63.7026 175.1683 58.2881 -1.8084 177.3631 179.6851 -1.1435 -95.0805 84.9541 26.8518 -153.1136 143.6933 -36.2721 -0.6709 -179.638 179.2929 0.3259 0.453 -179.9293 -178.6993 0.9184 0.732 -178.8857 179.6875 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 222.1772999999999 AuxInfo=1/0/N:11,8,9,6,10,5,12,18,4,14,17,16,3,15,13,7,2,1/CRV:8.3,11.3,12.3,14.3,15.3,17.2/rA:43ON2CCCCCCCCCCC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3;s6;s8;s9;s3;s10;s2s7;s12;s2s14;s13;s15;s16s17;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s14;s14;s16;s1;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.502902 0.000000 2.382267 3.488381 0.000000 3.759791 3.454010 1.540052 0.000000 4.460280 3.394535 2.577361 1.533394 0.000000 5.880229 4.170267 3.926915 2.531318 1.537073 0.000000 1.443021 2.428978 1.552369 2.563526 3.093121 4.475841 0.000000 6.702911 4.406356 5.082108 3.856253 2.563998 1.536377 5.269125 0.000000 6.412947 3.509861 5.258759 4.249154 3.112943 2.573812 5.012509 1.536303 0.000000 6.623663 3.428522 5.520082 4.440585 3.762751 3.100430 5.266804 2.559282 1.533791 0.000000 2.696501 4.461387 1.531491 2.516734 3.908307 5.045854 2.551199 6.343653 6.527466 6.534976 0.000000 6.898272 3.419518 6.292590 5.476447 4.921004 4.539798 5.693094 3.934936 2.564003 1.535362 7.246276 0.000000 2.419573 1.362731 2.587807 2.973486 3.481588 4.505916 1.522046 5.142525 4.552581 4.416523 3.269884 4.581034 0.000000 5.894492 2.437158 5.784775 5.335545 4.881945 4.981604 4.855364 4.541637 3.096900 2.580756 6.753256 1.537306 3.699434 0.000000 4.653458 1.361503 4.650529 4.393657 4.340002 4.732634 3.697801 4.769498 3.609785 3.031752 5.437340 2.528902 2.345713 1.505315 0.000000 2.951037 2.423037 3.301633 3.685916 4.539579 5.388388 2.572411 6.141792 5.537386 5.053335 3.355589 5.073311 1.403223 4.275471 2.771218 0.000000 5.002827 2.421547 5.120442 4.923780 5.236845 5.570817 4.279995 5.812053 4.759120 3.845675 5.532766 3.260570 2.760990 2.550846 1.411340 2.417696 0.000000 4.289953 2.799162 4.556508 4.620109 5.317903 5.863293 3.832006 6.427370 5.613374 4.800250 4.621579 4.515136 2.407083 3.813718 2.415679 1.398758 1.395222 0.000000 2.712869 4.252363 1.120220 2.178921 2.801015 4.239625 2.151455 5.345238 5.692133 6.203126 2.157995 7.046735 3.490271 6.523442 5.512952 4.333315 6.123094 5.617944 0.000000 4.530544 4.543980 2.166129 1.108018 2.170360 2.781577 3.510443 4.278850 4.963307 5.133774 2.681700 6.306458 4.002842 6.326326 5.409618 4.532020 5.832159 5.442394 2.531118 0.000000 4.013229 3.106724 2.176666 1.108915 2.171252 2.721708 2.825594 3.956800 4.106448 3.912126 2.771422 4.852653 2.648213 4.796434 3.767486 3.067222 4.082554 3.776866 3.098089 1.764522 0.000000 4.118114 2.541776 2.802444 2.178208 1.112389 2.173861 2.708240 2.615257 2.615384 3.370660 4.239669 4.278488 2.927330 4.007450 3.553973 4.165666 4.635023 4.879077 3.103974 3.093075 2.556233 0.000000 4.697881 4.205917 2.847915 2.182172 1.104250 2.180521 3.482727 3.024790 3.790574 4.694220 4.219151 5.851498 4.230376 5.751433 5.272311 5.363091 6.235165 6.269124 2.615947 2.524233 3.093452 1.768122 0.000000 6.539489 5.214136 4.387202 2.989276 2.175677 1.106293 5.203243 2.170748 3.515357 4.073437 5.394019 5.563198 5.418434 6.080172 5.820519 6.254645 6.601609 6.799390 4.523612 2.831880 3.354943 3.054561 2.388484 0.000000 6.010283 4.103019 4.073655 2.578298 2.180287 1.108448 4.629134 2.165996 2.823000 2.752624 4.950792 4.191562 4.370182 4.783344 4.429904 4.998817 5.033941 5.298587 4.628503 2.784766 2.324089 2.723886 3.060478 1.763765 0.000000 2.074132 2.497253 2.197866 2.970794 2.940835 4.375253 1.118302 4.924202 4.644812 5.195420 3.482418 5.619404 2.175785 4.732432 3.856925 3.465182 4.742060 4.575640 2.356887 3.941594 3.420984 2.325071 3.122241 5.113334 4.760732 0.000000 6.898946 4.897742 5.348767 4.293232 2.814747 2.172951 5.517222 1.107613 2.164400 3.501281 6.722604 4.722582 5.631776 5.148012 5.433442 6.773396 6.596494 7.191055 5.392077 4.692038 4.633230 2.822094 2.875218 2.515161 3.083054 4.978632 0.000000 7.726614 5.320068 6.004884 4.658977 3.505870 2.165906 6.286620 1.107115 2.175448 2.822890 7.166351 4.231281 6.067095 5.139581 5.495284 6.949680 6.427252 7.102353 6.295156 4.917047 4.653538 3.686387 3.944685 2.448582 2.498265 6.006309 1.766575 0.000000 5.492241 2.688633 4.606674 3.875748 2.762516 2.822611 4.140294 2.170023 1.113120 2.169168 5.952519 2.821538 3.772779 2.754714 3.075027 4.910472 4.376176 5.146237 5.004268 4.752790 3.842088 1.929607 3.393959 3.836652 3.195414 3.660693 2.499302 3.089170 0.000000 7.265883 4.279800 6.261160 5.314253 4.085686 3.514998 5.907409 2.170323 1.105399 2.176682 7.576853 2.778281 5.445966 3.375212 4.252498 6.454432 5.446921 6.443052 6.622011 6.019523 5.208212 3.525516 4.611908 4.328048 3.833720 5.414980 2.451772 2.512884 1.774477 0.000000 7.609213 4.502586 6.315530 5.078001 4.407780 3.395806 6.234864 2.771258 2.174672 1.106973 7.257648 2.166001 5.407594 3.518971 4.035627 5.935982 4.660422 5.595973 6.985216 5.595177 4.523813 4.221086 5.298146 4.171693 2.925031 6.199260 3.770502 2.580683 3.088862 2.565162 0.000000 5.932240 2.996281 4.712245 3.605278 3.262703 2.748439 4.594271 2.806850 2.166750 1.109571 5.583905 2.172935 3.709028 2.858582 2.721591 4.210098 3.323537 4.033895 5.502566 4.279705 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6.298731 4.450935 6.450080 5.621361 2.467942 2.509531 3.117342 4.799499 4.478347 5.386370 5.065080 4.330711 7.090193 7.370497 6.762392 8.173150 7.421795 5.858720 1.792426 0.000000 3.341338 4.177334 2.203941 2.775035 4.248721 5.187164 2.935769 6.453868 6.476874 6.009455 1.106145 6.601107 3.060339 6.279277 4.927500 2.860519 4.835614 3.909255 3.095486 3.034710 2.513404 4.466407 4.827290 5.674669 4.817886 3.949775 7.043574 7.174548 6.146049 7.570121 6.607994 4.934582 1.794311 1.782962 0.000000 7.889978 4.306767 7.187839 6.329769 5.623057 5.180422 6.612148 4.295917 2.858770 2.185741 8.124308 1.109259 5.584001 2.172669 3.507839 6.198256 4.344735 5.663618 7.939809 7.143181 5.744006 4.925139 6.480752 6.166130 4.959578 6.334289 4.962174 4.478004 3.203462 2.630348 2.516331 3.090065 8.837070 8.787202 7.686120 0.000000 7.365786 3.882818 6.601171 5.784514 5.513420 5.162283 6.136589 4.776329 3.540431 2.177921 7.242176 1.109348 4.902012 2.186511 2.857262 5.176742 3.212203 4.445346 7.520467 6.556681 4.955405 4.937614 6.536095 6.173303 4.617284 6.163627 5.669482 4.985251 3.852312 3.814740 2.454700 2.500535 7.963440 7.903554 6.610259 1.778371 0.000000 5.905205 2.540024 5.774523 5.379017 4.680780 4.951544 4.802667 4.345761 2.890297 2.897047 6.862614 2.192834 3.894903 1.103961 2.136395 4.749605 3.410149 4.549166 6.416588 6.404558 5.041971 3.666756 5.374842 6.025943 5.043736 4.373927 4.712739 5.072424 2.275570 3.082443 3.900006 3.272646 7.359080 7.697285 6.625359 2.498226 3.096986 0.000000 6.698076 3.305632 6.735530 6.390531 6.004131 6.179743 5.735088 5.679787 4.181130 3.549215 7.535203 2.177164 4.466513 1.107111 2.157538 4.820555 2.734459 4.105165 7.548034 7.397182 5.792540 5.072651 6.843436 7.280968 5.988754 5.588600 6.241131 6.233357 3.857294 4.313765 4.341858 3.859963 7.986086 8.424174 7.062754 2.456305 2.482699 1.783593 0.000000 2.724392 3.416889 3.396615 4.267936 5.300424 6.387035 2.798295 7.256844 6.755869 6.205222 2.986424 6.223851 2.176194 5.407975 3.890921 1.093163 3.443435 2.195208 4.278222 5.000459 3.876876 4.971404 5.933950 7.166912 6.092481 3.807582 7.808926 8.101884 6.179657 7.718424 7.028860 5.296808 2.841176 4.022959 2.478622 7.274794 6.206426 5.805132 5.897349 0.000000 0.990657 3.609299 3.292793 4.584362 5.038433 6.505717 2.024628 7.167885 6.756139 6.877281 3.800101 6.995743 2.675740 5.865124 4.665733 3.146379 5.000244 4.354635 3.479600 5.431169 4.855874 4.521220 5.170931 7.209885 6.728695 2.357673 7.292023 8.224870 5.837381 7.601499 7.897374 6.213594 3.359715 4.789098 4.183079 7.853154 7.433004 5.686276 6.435300 3.028972 0.000000 6.142085 3.415451 6.249098 6.112721 6.363102 6.696034 5.402982 6.759421 5.548679 4.452604 6.520314 3.451012 3.877028 2.788431 2.182274 3.439577 1.095248 2.187489 7.259243 7.025145 5.264772 5.651684 7.335340 7.758290 6.190358 5.760821 7.530614 7.309994 5.289796 6.069772 5.118859 4.148292 6.884796 7.425342 5.769190 4.242344 3.000588 3.774814 2.576191 4.365415 6.025957 0.000000 5.030297 3.917609 5.456598 5.791653 6.588574 7.272074 4.757458 7.827616 6.957839 5.974788 5.180244 5.475283 3.432377 4.746351 3.441215 2.181108 2.181359 1.095716 6.478230 6.575817 5.004923 6.089072 7.468546 8.207215 6.736485 5.528960 8.570986 8.498477 6.565520 7.745402 6.670325 5.249927 5.278805 6.105251 4.336723 6.452170 5.089203 5.521867 4.838317 2.542060 5.052858 2.528445 0.000000 0.4956985 0.3659289 0.2410628 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= 226 226 226 226 226 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 12561 NPrTT= 62581 LenC2= 11695 LenP2D= 37933. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.01D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 226 226 226 226 226 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -753.229604663448 -753.344656955244 -0.115052291796 -753.629739277600 -0.285082322356 -753.633604683223 -0.003865405623 -753.639169630666 -0.005564947443 -753.639556104929 -0.000386474263 -753.639632233002 -0.000076128073 -753.639635195730 -0.000002962728 -753.639625547410 0.000009648320 -753.639626066032 -0.000000518622 -753.639625863939 0.000000202093 -753.639626220016 -0.000000356077 -753.639626222224 -0.000000002207 -753.639626222448 -0.000000000225 -753.639626222512 -0.000000000064 -753.639626222522 -0.000000000010 -753.639626223 16 7.502303177447e+02 -4.595613019452e+03 1.670255846096e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206071. IVT= 180096 IEndB= 180096 NGot= 939524096 MDV= 586481106 LenX= 586481106 LenY= 586427765 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.27051995e-01 7.58496079e-01 2.73346994e-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 8 7 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 -0.025056691 -0.001413120 -0.001863804 0.002717050 -0.002607505 -0.001187435 0.000052789 -0.007071864 0.000438711 -0.001753798 -0.003650664 -0.002309762 0.002560618 0.005412730 -0.002179669 0.002245896 -0.003788887 0.002290807 0.004169759 -0.001913129 -0.004955042 0.006328563 -0.005950261 -0.002136387 -0.003911520 -0.000016989 -0.005727155 -0.001922551 -0.000319941 0.002944660 -0.010721928 0.002312198 -0.003415007 0.008777221 0.004284180 0.006851812 0.005384084 -0.010672572 -0.009110099 0.002809711 0.004413261 -0.013835364 0.001823659 0.002377388 -0.007049278 -0.008999807 -0.002650273 0.001419859 0.006959451 0.000418276 -0.001516932 -0.006215800 0.005982430 0.008463887 0.001591844 0.005136985 0.003344258 -0.000617846 -0.001151760 0.000176461 -0.000058331 0.000857291 -0.000843522 -0.002589412 -0.002936141 0.004774366 -0.001494217 -0.003133449 -0.000746384 0.000298849 -0.001522461 0.000934101 -0.001005010 -0.000043516 -0.000312835 0.005738980 0.003395046 0.009519602 -0.000727034 -0.001414079 -0.001157656 0.002147985 0.000374702 0.001059209 0.004726232 0.000332349 0.002363290 0.002926875 0.000824993 -0.000482051 0.001700910 -0.000680347 0.000557961 0.001340186 0.001418415 -0.000840610 -0.001112132 -0.000480787 -0.000176457 0.000803703 -0.006847268 0.003623966 0.003247923 0.003236698 0.005834772 0.000506859 -0.000212864 -0.000534340 -0.000221939 0.001158382 0.000701192 -0.003928606 0.001304945 0.005896910 0.001127082 0.000259760 0.002300367 -0.002617901 0.000240744 -0.000002994 0.000765039 0.007586116 -0.007537115 0.003855870 0.004799459 0.001620071 -0.001652617 0.002351528 0.002803637 0.025056691 0.004560222 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -753.647692235684 -753.647831571730 -0.000139336046 -753.647830536489 0.000001035241 -753.647828465825 0.000002070664 -753.647828339604 0.000000126221 -753.647829038727 -0.000000699123 -753.647829238649 -0.000000199922 -753.647829263576 -0.000000024927 -753.647829264333 -0.000000000757 -753.647829264567 -0.000000000234 -753.647829264515 0.000000000051 -753.647829265 11 7.496281064859e+02 -4.554982579922e+03 1.650323138113e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206071. IVT= 180096 IEndB= 180096 NGot= 939524096 MDV= 586481106 LenX= 586481106 LenY= 586427765 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= 26565 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 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 -18.756900 -13.994727 -9.945574 -9.944194 -9.940880 -9.924343 -9.914509 -9.912103 -9.895852 -9.894857 -9.892873 -9.879718 -9.879181 -9.878677 -9.875699 -9.875068 -9.869668 -9.867862 -0.923842 -0.864424 -0.735871 -0.730613 -0.726605 -0.699789 -0.688103 -0.647604 -0.624342 -0.613682 -0.583948 -0.559800 -0.551866 -0.538224 -0.509695 -0.486638 -0.477724 -0.454808 -0.448912 -0.437319 -0.421101 -0.408318 -0.404554 -0.392855 -0.384643 -0.372787 -0.368078 -0.360954 -0.354090 -0.346968 -0.340699 -0.334129 -0.329999 -0.326084 -0.310785 -0.306567 -0.303095 -0.296296 -0.289576 -0.279166 -0.274918 -0.269666 -0.262063 -0.259238 -0.252620 -0.250618 -0.248988 -0.233313 -0.215307 -0.200202 -0.061254 -0.050473 0.047908 0.073690 0.084312 0.093850 0.097543 0.100048 0.104799 0.114597 0.116528 0.125070 0.127622 0.134359 0.136345 0.142722 0.144446 0.147610 0.155866 0.160189 0.163667 0.168506 0.173749 0.176784 0.178203 0.180329 0.184842 0.188527 0.195580 0.198560 0.212028 0.214915 0.217565 0.224985 0.228223 0.232086 0.233197 0.243598 0.247673 0.249854 0.251382 0.270034 0.271183 0.274345 0.280876 0.288465 0.292996 0.303237 0.313756 0.316310 0.330078 0.333504 0.338089 0.344562 0.352662 0.357674 0.361483 0.365719 0.374877 0.376667 0.381868 0.383556 0.401613 0.405448 0.409876 0.420819 0.430343 0.435040 0.437182 0.442733 0.446612 0.458433 0.464900 0.469271 0.490677 0.491631 0.502714 0.508699 0.513500 0.532950 0.538671 0.547856 0.563084 0.580521 0.591484 0.593964 0.603306 0.611097 0.631374 0.640399 0.654441 0.672562 0.694771 0.734230 0.735911 0.771547 0.778131 0.795215 0.809864 0.819507 0.875001 0.883816 0.903050 0.912552 0.923530 0.932286 0.955385 0.960976 0.967069 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-1.20981 -0.55756 0.31243 0.54270 2.38142 -0.88813 -0.16302 -0.84180 -1.19452 -0.41333 -0.64725 -0.13525 0.02728 0.60592 -0.11047 -0.32560 -0.37689 -1.19517 0.43289 -0.34777 1.40910 -2.24836 0.17816 -1.82679 0.27120 0.06093 0.23129 -0.04353 0.01689 -0.03144 -0.05307 0.01082 -0.03889 -0.00777 0.00957 -0.05843 -0.01411 0.00844 -0.00241 0.01050 0.01087 0.00624 -0.09035 0.03555 -0.02208 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 20 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|20 H 1S|2S|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 1.13236 0.85943 0.94387 0.93081 1.05869 1.20868 1.16510 0.36684 0.40902 0.37850 1.15974 0.83024 0.88265 0.76901 0.96725 1.00231 0.95990 -0.01172 0.18667 0.30522 1.17436 0.81407 0.72574 0.56496 0.87104 0.86574 0.86830 0.02847 0.12530 0.01129 1.17432 0.81414 0.72344 0.63876 0.86128 0.91084 0.87788 0.06778 0.18165 0.15819 1.17427 0.81421 0.72042 0.63733 0.85681 0.92773 0.88086 0.05378 0.18952 0.15603 1.17431 0.81423 0.72223 0.64166 0.85325 0.91015 0.88585 0.05176 0.17896 0.16792 1.17445 0.81394 0.73559 0.65433 0.74308 0.88623 0.91396 0.00929 0.10939 0.19981 1.17433 0.81422 0.72288 0.63774 0.87771 0.86444 0.90038 0.13559 0.11322 0.16383 1.17430 0.81425 0.72293 0.62785 0.91782 0.85638 0.88036 0.18232 0.05597 0.15242 1.17429 0.81422 0.72309 0.62667 0.92123 0.85291 0.88176 0.19322 0.04428 0.14326 1.17424 0.81430 0.72216 0.70929 0.90615 0.91547 0.88808 0.21292 0.22461 0.18778 1.17434 0.81420 0.72441 0.64178 0.88041 0.87282 0.88633 0.16350 0.10057 0.14707 1.17445 0.81391 0.76721 0.40643 0.85911 0.88157 0.80891 0.05089 0.03335 0.14578 1.17426 0.81416 0.72189 0.69249 0.85129 0.92170 0.90462 0.08537 0.18476 0.18556 1.17446 0.81397 0.77024 0.38451 0.90435 0.83477 0.80184 -0.07745 0.08929 0.13968 1.17436 0.81402 0.75260 0.53134 0.94010 0.87273 0.80845 0.20415 0.04240 0.17200 1.17437 0.81407 0.75238 0.53610 0.90870 0.88957 0.82114 0.07187 0.19715 0.17910 1.17444 0.81411 0.75818 0.52029 0.91016 0.88031 0.80679 0.00260 0.11224 0.21082 0.51502 0.26732 0.51448 0.28651 0.51361 0.29233 0.51469 0.23609 0.51464 0.28693 0.51550 0.28888 0.51625 0.29096 0.51617 0.24315 0.51450 0.29076 0.51453 0.29665 0.51516 0.26268 0.51443 0.30115 0.51418 0.29209 0.51629 0.26345 0.50843 0.23832 0.51115 0.27854 0.51273 0.27094 0.51383 0.28503 0.51462 0.28260 0.51158 0.25752 0.51305 0.28378 0.51220 0.21215 0.48961 0.17265 0.51473 0.24442 0.51531 0.25067 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 O N 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 -0.453307 -0.051291 -0.049282 -0.408290 -0.410952 -0.400316 -0.240069 -0.404353 -0.384603 -0.374933 -0.754999 -0.405419 0.058394 -0.536092 0.164326 -0.312145 -0.344459 -0.189928 0.217664 0.199007 0.194058 0.249216 0.198425 0.195617 0.192788 0.240678 0.194739 0.188823 0.222156 0.184422 0.193730 0.220264 0.253246 0.210306 0.216326 0.201147 0.202780 0.230894 0.203169 0.275655 0.337738 0.240847 0.234021 0.00000 3.38075602e-01 8.02788779e-01 1.90423330e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8593 2.0405 0.4840 2.2663 -113.6153 -103.7351 -109.0569 -1.8813 -0.2096 1.5911 -4.8128 5.0673 -0.2545 -1.8813 -0.2096 1.5911 16.4138 43.5115 -23.7540 -8.3262 32.1564 -1.4125 -15.3788 14.8744 8.2133 1.8038 -3577.2474 -2452.1873 -543.6421 -59.2375 13.0045 25.2763 46.5318 66.3142 -8.7088 -981.6772 -641.5037 -504.2970 -24.9019 -9.5169 -22.9278 0 -753.6478293 7.294E-9 5.28E-5 -3.5782099,3.7674066,-0.1891967,-1.3987138,-0.1558157,1.1829746 C01 [X(C16H25N1O1)] 0.3380756 0.8027888 0.1904233 @ 0.000018941 -0.000151930 0.000182340 -0.000128857 -0.000021460 0.000041437 -0.000148158 -0.000006425 0.000037540 0.000074994 0.000091929 0.000029329 -0.000024191 0.000056154 -0.000017760 0.000028791 0.000009874 -0.000036095 -0.000113347 0.000092417 -0.000100504 0.000065370 0.000109411 -0.000040556 0.000014025 -0.000133947 -0.000113189 -0.000039912 -0.000035736 0.000058565 0.000006678 -0.000001255 -0.000144944 0.000025377 0.000033513 -0.000041599 0.000214886 -0.000025352 -0.000034417 0.000058238 -0.000019782 0.000066384 -0.000060275 -0.000066288 -0.000051159 -0.000050394 -0.000041025 0.000041954 0.000048522 -0.000023811 -0.000017053 -0.000042502 0.000051885 0.000035504 0.000021716 0.000038254 -0.000020579 -0.000020999 -0.000000071 -0.000014769 0.000009041 -0.000018175 -0.000005229 0.000054829 -0.000025409 0.000018919 -0.000070678 -0.000035225 0.000018852 0.000013424 0.000005385 0.000000638 0.000004611 -0.000005772 0.000017692 0.000022089 -0.000037288 0.000017705 -0.000005021 0.000008614 0.000001708 -0.000016891 -0.000021177 0.000036104 -0.000016979 0.000026775 0.000067766 0.000021293 0.000001481 -0.000002308 0.000007489 0.000029873 -0.000001890 -0.000049670 -0.000020206 0.000010778 -0.000014196 0.000037503 -0.000010127 0.000001831 -0.000027570 0.000017581 0.000021469 0.000026970 0.000051081 -0.000001662 0.000007317 -0.000026284 -0.000016966 -0.000016364 -0.000021997 0.000012130 -0.000000577 0.000010637 -0.000003636 0.000025015 -0.000001563 0.000003725 0.000002822 -0.000019465 0.000045360 0.000059482 -0.000039021 0.000020061 0.000014663 -0.000004199 0.000009444 0.000005506 0.000002193 222.1772999999999 AuxInfo=1/0/N:11,8,9,6,10,5,12,18,4,14,17,16,3,15,13,7,2,1/CRV:8.3,11.3,12.3,14.3,15.3,17.2/rA:43ON2CCCCCCCCCCC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3;s6;s8;s9;s3;s10;s2s7;s12;s2s14;s13;s15;s16s17;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s14;s14;s16;s1;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000184939 EM64L-G09RevD.01 11-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C16H25NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1772999999999 0 1 AuxInfo=1/0/N:11,8,9,6,10,5,12,18,4,14,17,16,3,15,13,7,2,1/CRV:8.3,11.3,12.3,14.3,15.3,17.2/rA:43ON2CCCCCCCCCCC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3;s6;s8;s9;s3;s10;s2s7;s12;s2s14;s13;s15;s16s17;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s14;s14;s16;s1;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11296.inp" -scrdir="/scratch/" chk=000184939-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 000184939 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 16 14 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 15.9949146 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 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000200 0.000056 0.013151 0.003591 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.112258e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1401.3835004875 230 532 230 68 68 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 43 43 43 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 0 222.1772999999999 AuxInfo=1/0/N:11,8,9,6,10,5,12,18,4,14,17,16,3,15,13,7,2,1/CRV:8.3,11.3,12.3,14.3,15.3,17.2/rA:43ON2CCCCCCCCCCC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3;s6;s8;s9;s3;s10;s2s7;s12;s2s14;s13;s15;s16s17;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s14;s14;s16;s1;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.601413 0.000000 2.424415 3.474089 0.000000 3.836216 3.452273 1.552188 0.000000 4.498295 3.397430 2.638096 1.546987 0.000000 5.978154 4.251515 3.996663 2.569818 1.553015 0.000000 1.480650 2.453293 1.560132 2.591477 3.121147 4.553599 0.000000 6.822574 4.501945 5.186451 3.910066 2.611197 1.552748 5.375197 0.000000 6.583143 3.628322 5.373207 4.308632 3.166025 2.616017 5.150958 1.554651 0.000000 6.665852 3.399617 5.441244 4.347922 3.693980 3.110056 5.241854 2.602108 1.546637 0.000000 2.844147 4.399770 1.546586 2.540283 3.969502 5.103815 2.585414 6.418309 6.590133 6.378189 0.000000 6.969011 3.395102 6.225075 5.405358 4.882197 4.577623 5.686155 3.996650 2.604003 1.548702 7.080056 0.000000 2.482162 1.371184 2.614346 3.095049 3.587720 4.703159 1.528793 5.331190 4.742207 4.462520 3.260493 4.597335 0.000000 6.014627 2.462562 5.797697 5.353354 4.907268 5.084909 4.906390 4.646807 3.196522 2.625480 6.688124 1.561851 3.735375 0.000000 4.748814 1.370971 4.674825 4.486232 4.438881 4.948988 3.731976 4.977075 3.809183 3.150337 5.386127 2.583676 2.368034 1.518904 0.000000 2.972331 2.440308 3.397095 3.976437 4.781644 5.769455 2.582406 6.474695 5.826947 5.235569 3.404740 5.159984 1.417216 4.316765 2.798828 0.000000 5.071758 2.432329 5.186369 5.148570 5.454921 5.960392 4.309022 6.163206 5.060494 4.118696 5.511839 3.409053 2.782183 2.569548 1.419629 2.438905 0.000000 4.331765 2.821952 4.657307 4.934179 5.599688 6.323760 3.857912 6.830744 5.952517 5.081217 4.647603 4.659745 2.432008 3.852587 2.443156 1.412411 1.412587 0.000000 2.628003 4.272712 1.110377 2.178697 2.901760 4.329430 2.130002 5.504723 5.872175 6.182236 2.161597 7.043949 3.498310 6.591003 5.564093 4.364146 6.183045 5.674804 0.000000 4.588972 4.547309 2.165321 1.109902 2.183796 2.804713 3.527153 4.321592 5.011790 5.049720 2.717213 6.241575 4.128478 6.352530 5.520101 4.857208 6.099714 5.810492 2.491812 0.000000 4.170056 3.115427 2.174874 1.110684 2.167458 2.757190 2.891430 3.984214 4.132463 3.783425 2.742932 4.744636 2.825900 4.801270 3.880870 3.466133 4.372421 4.196208 3.086766 1.772727 0.000000 4.172581 2.515515 2.862379 2.164546 1.103755 2.178962 2.747948 2.661134 2.666587 3.259094 4.274058 4.202134 2.985174 3.994276 3.588929 4.303867 4.744933 5.035521 3.240857 3.083927 2.505549 0.000000 4.633570 4.171698 2.900171 2.192721 1.109420 2.197990 3.446910 3.089217 3.852794 4.648702 4.308298 5.825518 4.268947 5.760269 5.327846 5.523214 6.390877 6.473523 2.723808 2.550398 3.094372 1.778981 0.000000 6.604023 5.287624 4.457139 3.041913 2.194902 1.108825 5.261553 2.182635 3.553094 4.113149 5.479327 5.621827 5.610737 6.188575 6.040399 6.654566 7.014144 7.291385 4.596486 2.881082 3.416722 3.062495 2.405720 0.000000 6.160061 4.226401 4.111858 2.591530 2.178447 1.108579 4.728919 2.176638 2.875472 2.780418 4.955014 4.251679 4.620410 4.933665 4.715654 5.469910 5.531641 5.875182 4.666854 2.764387 2.351209 2.714668 3.060816 1.767484 0.000000 2.130476 2.457135 2.178728 2.859369 2.808811 4.279953 1.108540 4.879152 4.656376 5.051570 3.516525 5.531155 2.123254 4.719547 3.821256 3.423277 4.701047 4.540140 2.382272 3.827578 3.335969 2.236926 2.941936 4.993427 4.687036 0.000000 6.996884 4.981752 5.491315 4.372488 2.886121 2.187090 5.626630 1.109687 2.178738 3.537274 6.852042 4.779214 5.798748 5.230544 5.602530 7.060504 6.884645 7.531226 5.606907 4.765218 4.680316 2.905443 2.971435 2.513399 3.092284 4.949892 0.000000 7.848262 5.421237 6.088966 4.697546 3.546034 2.176697 6.387070 1.110120 2.185770 2.911419 7.211868 4.325682 6.263575 5.267176 5.727167 7.312228 6.827922 7.555479 6.431057 4.942825 4.664417 3.722949 4.014352 2.467213 2.488245 5.956096 1.776910 0.000000 5.758454 2.903410 4.856670 4.065279 2.906526 2.931176 4.393243 2.186647 1.105943 2.173058 6.170482 2.839325 4.056013 2.841715 3.305892 5.257296 4.677097 5.504768 5.306329 4.925455 4.014933 2.089046 3.500912 3.918765 3.347941 3.778221 2.468220 3.092463 0.000000 7.516513 4.460699 6.438616 5.404533 4.188446 3.549553 6.124057 2.179695 1.110369 2.180342 7.684855 2.826083 5.676914 3.510580 4.466349 6.746433 5.723068 6.757516 6.890533 6.085508 5.239978 3.660203 4.748046 4.350477 3.844247 5.542830 2.504322 2.464467 1.775044 0.000000 7.620870 4.454251 6.189989 4.936845 4.324434 3.377257 6.179655 2.819139 2.179924 1.110290 7.029212 2.173160 5.427199 3.557611 4.132481 6.099716 4.924251 5.869790 6.925554 5.454178 4.325002 4.109351 5.260681 4.200036 2.872978 6.036330 3.837351 2.688576 3.088298 2.541463 0.000000 5.896125 2.884327 4.540339 3.448798 3.123722 2.755199 4.475548 2.844317 2.179539 1.106465 5.353024 2.172002 3.697973 2.873395 2.821229 4.396711 3.643256 4.364108 5.369057 4.155141 2.749355 2.814329 4.189565 3.786238 2.213734 4.471974 3.826118 3.296636 2.520003 3.093360 1.774195 0.000000 2.430770 4.840509 2.197468 3.508537 4.815828 6.073326 2.781370 7.321941 7.404014 7.227861 1.102382 7.794632 3.557744 7.218558 5.839606 3.527455 5.867430 4.847052 2.532058 3.745492 3.750560 4.990501 5.039742 6.466387 5.991696 3.751249 7.683307 8.175307 6.868073 8.474684 7.953672 6.229831 0.000000 3.806369 5.319305 2.185204 2.795692 4.252854 5.226221 3.532434 6.670111 7.068938 6.892605 1.105813 7.757433 4.281633 7.528000 6.298732 4.450935 6.450080 5.621362 2.467942 2.509531 3.117343 4.799500 4.478347 5.386370 5.065080 4.330711 7.090193 7.370497 6.762392 8.173150 7.421795 5.858721 1.792426 0.000000 3.341338 4.177334 2.203941 2.775035 4.248721 5.187164 2.935770 6.453869 6.476875 6.009455 1.106145 6.601107 3.060340 6.279277 4.927500 2.860519 4.835614 3.909256 3.095486 3.034710 2.513405 4.466408 4.827289 5.674669 4.817887 3.949774 7.043574 7.174549 6.146050 7.570121 6.607994 4.934583 1.794311 1.782962 0.000000 7.889978 4.306767 7.187838 6.329769 5.623057 5.180422 6.612148 4.295918 2.858771 2.185741 8.124308 1.109259 5.584001 2.172670 3.507838 6.198256 4.344734 5.663618 7.939810 7.143182 5.744006 4.925140 6.480752 6.166131 4.959578 6.334290 4.962174 4.478004 3.203463 2.630349 2.516331 3.090065 8.837070 8.787203 7.686121 0.000000 7.365786 3.882818 6.601171 5.784514 5.513420 5.162282 6.136588 4.776329 3.540432 2.177920 7.242176 1.109348 4.902011 2.186511 2.857262 5.176742 3.212203 4.445346 7.520467 6.556681 4.955404 4.937614 6.536095 6.173302 4.617284 6.163627 5.669482 4.985250 3.852312 3.814739 2.454699 2.500535 7.963440 7.903554 6.610259 1.778371 0.000000 5.905205 2.540024 5.774523 5.379018 4.680780 4.951544 4.802667 4.345762 2.890297 2.897048 6.862614 2.192834 3.894903 1.103961 2.136396 4.749606 3.410149 4.549166 6.416589 6.404558 5.041971 3.666756 5.374842 6.025943 5.043737 4.373927 4.712740 5.072424 2.275570 3.082443 3.900006 3.272647 7.359081 7.697286 6.625360 2.498227 3.096986 0.000000 6.698075 3.305632 6.735529 6.390531 6.004131 6.179743 5.735088 5.679787 4.181130 3.549215 7.535203 2.177164 4.466513 1.107111 2.157538 4.820556 2.734460 4.105166 7.548034 7.397183 5.792540 5.072650 6.843435 7.280968 5.988754 5.588600 6.241131 6.233356 3.857293 4.313764 4.341857 3.859963 7.986086 8.424175 7.062755 2.456305 2.482699 1.783593 0.000000 2.724392 3.416889 3.396614 4.267935 5.300424 6.387036 2.798295 7.256844 6.755869 6.205223 2.986423 6.223851 2.176194 5.407975 3.890921 1.093164 3.443436 2.195209 4.278222 5.000459 3.876876 4.971403 5.933949 7.166912 6.092482 3.807582 7.808927 8.101885 6.179657 7.718424 7.028860 5.296809 2.841175 4.022959 2.478622 7.274795 6.206426 5.805133 5.897349 0.000000 0.990656 3.609300 3.292793 4.584362 5.038434 6.505718 2.024629 7.167886 6.756140 6.877281 3.800101 6.995743 2.675740 5.865124 4.665733 3.146380 5.000244 4.354635 3.479600 5.431169 4.855874 4.521220 5.170931 7.209886 6.728695 2.357674 7.292023 8.224871 5.837381 7.601499 7.897374 6.213595 3.359715 4.789098 4.183079 7.853155 7.433004 5.686277 6.435300 3.028971 0.000000 6.142085 3.415451 6.249098 6.112721 6.363102 6.696034 5.402982 6.759422 5.548679 4.452604 6.520314 3.451012 3.877028 2.788431 2.182274 3.439578 1.095249 2.187489 7.259243 7.025146 5.264772 5.651685 7.335340 7.758290 6.190358 5.760821 7.530614 7.309994 5.289796 6.069772 5.118858 4.148292 6.884796 7.425343 5.769190 4.242344 3.000588 3.774814 2.576192 4.365416 6.025958 0.000000 5.030297 3.917609 5.456597 5.791653 6.588573 7.272074 4.757458 7.827616 6.957839 5.974787 5.180244 5.475283 3.432377 4.746350 3.441214 2.181108 2.181359 1.095716 6.478230 6.575818 5.004923 6.089072 7.468545 8.207215 6.736485 5.528960 8.570986 8.498477 6.565519 7.745401 6.670324 5.249927 5.278805 6.105252 4.336723 6.452170 5.089203 5.521867 4.838318 2.542060 5.052858 2.528445 0.000000 C16H25NO 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 0 222.1772999999999 AuxInfo=1/0/N:11,8,9,6,10,5,12,18,4,14,17,16,3,15,13,7,2,1/CRV:8.3,11.3,12.3,14.3,15.3,17.2/rA:43ON2CCCCCCCCCCC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3;s6;s8;s9;s3;s10;s2s7;s12;s2s14;s13;s15;s16s17;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s14;s14;s16;s1;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4956985 0.3659289 0.2410628 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= 12561 NPrTT= 62581 LenC2= 11695 LenP2D= 37933. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.01D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 226 226 226 226 226 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -753.257874507055 -753.367008026972 -0.109133519918 -753.635734623041 -0.268726596069 -753.640223169106 -0.004488546065 -753.647333502765 -0.007110333659 -753.647750045288 -0.000416542523 -753.647835079730 -0.000085034441 -753.647838262410 -0.000003182680 -753.647834585290 0.000003677120 -753.647834882884 -0.000000297594 -753.647835006176 -0.000000123292 -753.647835338452 -0.000000332277 -753.647835342831 -0.000000004378 -753.647835343240 -0.000000000410 -753.647835343305 -0.000000000065 -753.647835343273 0.000000000032 -753.647835343 16 7.496281090633e+02 -4.554982611353e+03 1.650323166459e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206459. IVT= 180484 IEndB= 180484 NGot= 939524096 MDV= 586480718 LenX= 586480718 LenY= 586427377 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= 26565 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523432 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359038397. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.10D-14 1.00D-09 XBig12= 2.67D+02 5.23D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.10D-14 1.00D-09 XBig12= 6.52D+01 1.10D+00. 129 vectors produced by pass 2 Test12= 1.10D-14 1.00D-09 XBig12= 1.61D-01 2.98D-02. 129 vectors produced by pass 3 Test12= 1.10D-14 1.00D-09 XBig12= 3.36D-05 4.16D-04. 59 vectors produced by pass 4 Test12= 1.10D-14 1.00D-09 XBig12= 2.90D-09 5.14D-06. 3 vectors produced by pass 5 Test12= 1.10D-14 1.00D-09 XBig12= 2.44D-13 3.40D-08. 1 vectors produced by pass 6 Test12= 1.10D-14 1.00D-09 XBig12= 2.89D-16 1.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 579 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.762 -7.475 187.381 -7.238 -10.845 136.809 341.462 -22.444 308.156 -18.017 -40.431 253.455 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4149.500S 2017-10-11T07:15:36.000+02:00 -18.75690 -13.99472 -9.94557 -9.94419 -9.94088 -9.92434 -9.91451 -9.91210 -9.89585 -9.89485 -9.89287 -9.87972 -9.87918 -9.87868 -9.87570 -9.87507 -9.86967 -9.86787 -0.92384 -0.86442 -0.73587 -0.73061 -0.72661 -0.69979 -0.68810 -0.64761 -0.62434 -0.61368 -0.58395 -0.55980 -0.55186 -0.53822 -0.50969 -0.48664 -0.47772 -0.45481 -0.44891 -0.43732 -0.42110 -0.40832 -0.40455 -0.39286 -0.38464 -0.37279 -0.36808 -0.36096 -0.35409 -0.34697 -0.34070 -0.33413 -0.33000 -0.32608 -0.31079 -0.30657 -0.30310 -0.29630 -0.28958 -0.27917 -0.27492 -0.26967 -0.26206 -0.25924 -0.25262 -0.25062 -0.24899 -0.23331 -0.21531 -0.20020 -0.06125 -0.05047 0.04791 0.07369 0.08431 0.09385 0.09754 0.10005 0.10480 0.11460 0.11653 0.12507 0.12762 0.13436 0.13634 0.14272 0.14445 0.14761 0.15587 0.16019 0.16367 0.16851 0.17375 0.17678 0.17820 0.18033 0.18484 0.18853 0.19558 0.19856 0.21203 0.21491 0.21756 0.22498 0.22822 0.23209 0.23320 0.24360 0.24767 0.24985 0.25138 0.27003 0.27118 0.27434 0.28087 0.28847 0.29300 0.30324 0.31375 0.31631 0.33008 0.33350 0.33809 0.34456 0.35266 0.35767 0.36148 0.36572 0.37488 0.37667 0.38187 0.38356 0.40162 0.40545 0.40988 0.42082 0.43034 0.43504 0.43718 0.44273 0.44661 0.45844 0.46491 0.46927 0.49068 0.49163 0.50272 0.50870 0.51350 0.53295 0.53867 0.54785 0.56309 0.58053 0.59149 0.59397 0.60331 0.61110 0.63137 0.64040 0.65444 0.67256 0.69478 0.73423 0.73591 0.77155 0.77813 0.79522 0.80987 0.81951 0.87500 0.88382 0.90305 0.91255 0.92353 0.93228 0.95539 0.96097 0.96707 0.98839 0.99356 1.02589 1.02986 1.05191 1.06330 1.07543 1.08295 1.09765 1.10282 1.11901 1.13377 1.13522 1.14612 1.15007 1.16766 1.17746 1.19084 1.20075 1.22354 1.24628 1.25474 1.27454 1.29259 1.30513 1.31215 1.33097 1.36776 1.40556 1.43233 1.47108 1.49271 1.53337 1.58797 1.74877 22.36264 22.49375 22.50343 22.54906 22.56007 22.60884 22.62661 22.64725 22.65867 22.67051 22.67627 22.68415 22.69363 22.70346 22.71739 22.75153 31.58033 41.53906 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 O N 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 -0.453295 -0.051296 -0.049252 -0.408274 -0.410990 -0.400333 -0.240072 -0.404345 -0.384621 -0.374903 -0.755047 -0.405374 0.058404 -0.536119 0.164361 -0.312133 -0.344459 -0.189929 0.217663 0.199004 0.194053 0.249220 0.198444 0.195624 0.192788 0.240655 0.194740 0.188826 0.222156 0.184418 0.193724 0.220249 0.253264 0.210313 0.216330 0.201135 0.202767 0.230888 0.203169 0.275653 0.337738 0.240835 0.234020 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 O N C C C C C C C C C C C C C C C C -0.115557 -0.051296 0.168411 -0.015217 0.036674 -0.011921 0.000584 -0.020779 0.021953 0.039070 -0.075141 -0.001472 0.058404 -0.102062 0.164361 -0.036480 -0.103624 0.044091 0.00000 -3.46753430e-01 7.99726906e-01 -1.87171209e-01 2.06762275e+02 -7.47508082e+00 1.87380774e+02 -7.23803799e+00 -1.08445277e+01 1.36808939e+02 -16.4233 -3.5349 -0.0004 -0.0002 0.0007 7.6282 33.3451 82.6907 97.3572 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.2877 82.6597 97.3385 107.6030 116.6301 126.9886 138.4500 183.5246 202.5407 210.2893 228.7147 244.9687 245.2435 249.9791 276.4709 280.3997 323.8899 332.3785 345.2363 394.1477 413.3840 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