Gaussian 09 GINC-KIMIK2068 CBGUSER 000234068 EM64L-G09RevD.01 18-Dec-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 296.2341999999998 0 1 AuxInfo=1/0/N:23,24,5,6,7,8,13,15,14,16,17,19,18,20,3,4,11,12,21,22,9,10,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:48OOCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3s5;s4;s4s7;s3;s4s9;s9;s10;s11;s12;s11;s12;s13;s14;s15;s16;s1s17s19;s2s18s20;s1;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s13;s14;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1403.inp" -scrdir="/scratch/" chk=000234068.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 000234068 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 3 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 23 23 23 24 24 24 21 23 22 24 5 6 9 25 7 8 10 26 6 27 28 29 30 8 31 32 33 34 10 11 12 13 15 14 16 17 35 18 36 19 37 20 38 21 39 22 40 21 41 22 42 43 44 45 46 47 48 1.3793 1.447 1.3792 1.4471 1.5218 1.5257 1.4922 1.1004 1.5257 1.5218 1.4921 1.1004 1.5132 1.0896 1.0865 1.0864 1.0878 1.5132 1.0864 1.0878 1.0896 1.0865 1.3513 1.4786 1.4786 1.4102 1.4009 1.4102 1.4009 1.3886 1.0909 1.3885 1.0909 1.3991 1.0901 1.3991 1.0901 1.4111 1.0872 1.4111 1.0872 1.399 1.0837 1.399 1.0837 1.0937 1.0936 1.0978 1.0978 1.0937 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 22 5 5 6 6 9 7 7 8 8 10 3 3 6 6 27 3 3 5 5 29 4 4 8 8 31 4 4 7 7 33 3 3 10 4 4 9 9 9 13 10 10 14 11 11 17 12 12 18 11 11 19 12 12 20 13 13 21 14 14 22 15 15 21 16 16 22 1 1 17 2 2 18 1 1 1 43 43 44 2 2 2 46 46 47 1 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 23 24 9 25 9 25 25 10 26 10 26 26 27 28 27 28 28 29 30 29 30 30 31 32 31 32 32 33 34 33 34 34 10 11 11 9 12 12 13 15 15 14 16 16 17 35 35 18 36 36 19 37 37 20 38 38 21 39 39 22 40 40 21 41 41 22 42 42 17 19 19 18 20 20 43 44 45 44 45 45 46 47 48 47 48 48 117.8292 117.8292 121.4406 117.6304 119.8057 117.4527 111.8582 119.8036 117.4506 121.4428 117.6274 111.8612 119.4092 119.3336 119.3125 119.8561 110.6042 119.3789 119.2543 119.8792 119.2093 110.8239 119.3788 119.2533 119.8802 119.209 110.8241 119.4109 119.332 119.3131 119.8562 110.6038 120.8495 116.1817 122.9629 120.8479 116.1848 122.9614 120.309 120.0975 119.5903 120.3089 120.0974 119.5905 120.6059 119.432 119.9612 120.6058 119.4316 119.9617 120.8886 119.6921 119.4192 120.8886 119.6924 119.4189 118.6752 121.8086 119.5152 118.675 121.8093 119.5145 118.3978 119.8913 121.7109 118.3976 119.8908 121.7116 112.5426 125.6161 121.8411 112.5421 125.6165 121.8411 110.3531 110.3528 101.8014 111.9428 110.9605 110.9942 101.8015 110.3529 110.3529 110.9605 110.9942 111.9427 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 21 21 21 24 24 22 22 22 9 9 25 25 9 9 25 25 5 5 6 6 25 25 10 10 26 26 10 10 26 26 7 7 8 8 26 26 27 27 28 28 31 31 32 32 3 3 11 11 3 3 10 10 4 4 9 9 9 9 15 15 9 9 13 13 10 10 16 16 10 10 14 14 11 11 35 35 12 12 36 36 11 11 37 37 12 12 38 38 13 13 39 39 14 14 40 40 15 15 41 41 16 16 42 42 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 23 23 23 22 22 24 24 24 5 5 5 5 6 6 6 6 9 9 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 10 10 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 17 19 43 44 45 18 20 46 47 48 27 28 27 28 29 30 29 30 10 11 10 11 10 11 31 32 31 32 33 34 33 34 9 12 9 12 9 12 29 30 29 30 33 34 33 34 4 12 4 12 13 15 13 15 14 16 14 16 17 35 17 35 19 37 19 37 18 36 18 36 20 38 20 38 21 39 21 39 22 40 22 40 21 41 21 41 22 42 22 42 1 19 1 19 2 20 2 20 1 17 1 17 2 18 2 18 -179.279 0.9004 61.7947 -62.4491 179.6535 -179.2787 0.9009 179.6548 61.796 -62.4477 -0.5748 -141.8482 143.7745 2.5011 139.2507 -2.2801 -2.1123 -143.6431 -152.293 28.5643 -81.8329 99.0243 61.5123 -117.6305 139.246 -2.2835 -2.1163 -143.6458 -0.5783 -141.851 143.7757 2.5031 -81.8826 98.9706 -152.3425 28.5106 61.4601 -117.6867 -142.0252 0.2488 -0.0609 142.2131 -142.0239 -0.0594 0.2517 142.2162 1.6852 -179.2273 -179.2317 -0.1442 -120.9127 58.4369 59.9645 -120.6859 -120.8899 58.4608 59.9831 -120.6662 179.2242 -1.1228 -0.1287 179.5243 -179.5563 0.3638 -0.202 179.7181 179.2263 -1.12 -0.1276 179.5261 -179.5581 0.3614 -0.2028 179.7167 0.3112 179.9268 -179.34 0.2756 0.3107 179.9261 -179.3412 0.2742 0.3332 -179.7049 -179.5871 0.3747 0.3333 -179.7047 -179.5864 0.3755 179.9964 -0.1753 0.3718 -179.7999 179.9963 -0.1755 0.3719 -179.7999 179.6603 -0.1447 -0.3008 179.8942 179.6605 -0.1443 -0.3007 179.8946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 253 288 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 94104 LenC2= 16095 LenP2D= 50113. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 5.66D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 253 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00179 0.00835 0.01040 0.01067 0.01071 0.01100 0.01553 0.01595 0.01714 0.01814 0.01846 0.01931 0.01966 0.01967 0.01998 0.02002 0.02015 0.02053 0.02062 0.02069 0.02088 0.02093 0.02094 0.02099 0.02102 0.02102 0.02106 0.02147 0.02157 0.02211 0.02384 0.02557 0.02882 0.02902 0.03037 0.03052 0.03273 0.03420 0.03785 0.03804 0.04150 0.08396 0.09915 0.10000 0.10166 0.10244 0.10366 0.10426 0.10593 0.10594 0.11034 0.14697 0.15799 0.15884 0.15996 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16009 0.16028 0.16050 0.16060 0.16181 0.16771 0.17381 0.17763 0.21992 0.22023 0.22960 0.23191 0.23245 0.24021 0.24102 0.24984 0.24989 0.24997 0.25003 0.25113 0.25410 0.25812 0.26286 0.26470 0.26746 0.28378 0.29351 0.30374 0.30925 0.32724 0.33288 0.33630 0.33658 0.33929 0.33948 0.34390 0.34396 0.34404 0.34463 0.34690 0.34711 0.34797 0.34807 0.34842 0.34867 0.34977 0.35072 0.35103 0.35138 0.35173 0.35215 0.35237 0.35241 0.35518 0.35556 0.36639 0.38018 0.38635 0.39592 0.39640 0.41083 0.41157 0.41456 0.41822 0.44457 0.44543 0.44945 0.45384 0.45697 0.46264 0.47045 0.48547 0.49257 0.50432 0.57490 RFO step: Lambda=-2.08687241D-07. 1 2 0.00151362 0.00000088 0.00000047 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2.65610 2.76581 2.65585 2.76555 2.89993 2.94255 2.85365 2.07382 2.94230 2.90023 2.85425 2.07392 2.88997 2.06550 2.06846 2.06826 2.06807 2.89023 2.06831 2.06812 2.06554 2.06845 2.61981 2.82593 2.82541 2.69449 2.68274 2.69482 2.68257 2.65332 2.06899 2.65291 2.06898 2.67058 2.07109 2.67092 2.07099 2.67938 2.06796 2.67935 2.06795 2.67759 2.06787 2.67753 2.06832 2.09350 2.09362 2.07873 2.07874 2.09344 2.09361 2.04937 2.04902 2.16269 2.01079 2.10523 1.97676 1.98501 2.10368 1.97709 2.16314 2.01108 1.98515 2.06103 2.05191 2.04769 2.06415 1.99661 2.06086 2.04172 2.07769 2.04850 2.00347 2.06155 2.04090 2.07747 2.04856 2.00360 2.06207 2.05168 2.04810 2.06337 1.99642 2.06349 2.07180 2.14756 2.06211 2.07263 2.14801 2.11508 2.11867 2.04934 2.11330 2.12112 2.04862 2.12144 2.07604 2.08570 2.12207 2.07716 2.08396 2.12722 2.07878 2.07703 2.12740 2.07848 2.07717 2.09362 2.11905 2.07052 2.09367 2.11909 2.07043 2.08341 2.08447 2.11530 2.08372 2.08340 2.11607 2.01422 2.17778 2.09116 2.01443 2.17801 2.09073 1.94387 1.94449 1.83568 1.91046 1.91407 1.91393 1.83585 1.94391 1.94458 1.91388 1.91368 1.91058 -3.13535 0.01220 1.06643 -1.07217 3.13864 -3.13495 0.01262 3.13884 1.06673 -1.07213 0.01563 -2.49382 2.60723 0.09779 2.39625 -0.11003 -0.04323 -2.54951 -2.90812 0.20701 -1.66011 1.45502 0.77633 -2.39173 2.39558 -0.11072 -0.04250 -2.54880 0.01355 -2.49683 2.60697 0.09659 -1.63952 1.47126 -2.88704 0.22374 0.79558 -2.37683 -2.51261 0.03289 -0.00495 2.54055 -2.51062 -0.00392 0.03488 2.54158 0.11639 -2.99297 -2.99751 0.17632 -2.24852 0.87677 0.86526 -2.29264 -2.26121 0.86155 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0.00012 -0.00065 0.00006 0.00007 0.00019 0.00020 0.00032 0.00002 0.00004 0.00014 0.00016 0.00010 -0.00065 0.00063 -0.00012 0.00031 0.00070 -0.00023 0.00017 0.00036 0.00046 0.00111 0.00120 0.00045 0.00032 0.00007 -0.00006 -0.00039 -0.00034 -0.00001 0.00004 0.00000 0.00016 -0.00010 0.00007 -0.00001 -0.00009 0.00008 0.00001 -0.00008 -0.00017 0.00004 -0.00004 0.00005 0.00000 -0.00011 -0.00017 -0.00003 0.00002 -0.00009 -0.00004 -0.00003 -0.00004 0.00004 0.00003 -0.00006 0.00004 0.00002 0.00012 -0.00011 0.00000 -0.00005 0.00005 0.00012 0.00002 0.00007 -0.00003 0.00011 -0.00001 0.00012 0.00000 0.00020 -0.00004 0.00021 -0.00003 0.00019 0.00005 0.00006 -0.00006 -0.00001 0.00019 0.00018 -0.00002 0.00015 -0.00005 -0.00009 -0.00005 -0.00007 0.00014 -0.00005 -0.00006 -0.00007 -0.00009 -0.00012 -0.00006 -0.00005 -0.00019 0.00008 -0.00015 0.00010 0.00012 -0.00001 0.00011 -0.00003 -0.00005 -0.00002 -0.00005 -0.00002 -0.00013 -0.00003 -0.00014 -0.00003 0.00001 -0.00006 0.00002 -0.00006 -0.00003 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0.00028 -0.00014 -0.00037 -0.00096 -0.00017 -0.00075 0.00037 0.00115 0.00076 0.00153 0.00058 0.00136 -0.00005 -0.00008 0.00029 0.00025 -0.00006 0.00019 -0.00011 0.00014 -0.00031 -0.00112 0.00014 -0.00067 -0.00002 0.00051 -0.00047 0.00006 0.00000 0.00024 0.00082 0.00106 0.00049 0.00035 -0.00002 -0.00015 -0.00050 -0.00058 0.00001 -0.00007 0.00008 0.00028 -0.00015 0.00005 -0.00017 -0.00030 0.00007 -0.00006 0.00001 -0.00003 0.00014 0.00010 0.00014 0.00011 -0.00006 -0.00008 0.00000 0.00006 0.00008 0.00015 0.00002 0.00003 0.00015 0.00016 -0.00010 0.00001 -0.00006 0.00004 -0.00015 -0.00004 -0.00013 -0.00002 0.00010 -0.00001 0.00004 -0.00008 0.00008 -0.00004 0.00008 -0.00004 2.65631 2.76577 2.65606 2.76552 2.90012 2.94260 2.85371 2.07375 2.94228 2.90042 2.85443 2.07390 2.89012 2.06545 2.06838 2.06822 2.06800 2.89037 2.06826 2.06806 2.06547 2.06837 2.61969 2.82587 2.82536 2.69431 2.68282 2.69467 2.68267 2.65345 2.06898 2.65301 2.06894 2.67052 2.07107 2.67087 2.07097 2.67925 2.06793 2.67921 2.06792 2.67760 2.06781 2.67755 2.06826 2.09348 2.09359 2.07872 2.07873 2.09341 2.09358 2.04940 2.04911 2.16233 2.01092 2.10470 1.97712 1.98527 2.10311 1.97746 2.16285 2.01121 1.98538 2.06085 2.05169 2.04751 2.06390 1.99712 2.06082 2.04161 2.07738 2.04840 2.00380 2.06156 2.04074 2.07720 2.04840 2.00393 2.06183 2.05156 2.04785 2.06305 1.99701 2.06370 2.07170 2.14745 2.06225 2.07253 2.14799 2.11529 2.11840 2.04940 2.11359 2.12083 2.04863 2.12137 2.07620 2.08561 2.12203 2.07730 2.08386 2.12723 2.07871 2.07710 2.12745 2.07840 2.07721 2.09362 2.11891 2.07065 2.09369 2.11895 2.07054 2.08333 2.08449 2.11536 2.08363 2.08344 2.11612 2.01416 2.17777 2.09125 2.01433 2.17805 2.09079 1.94390 1.94455 1.83570 1.91040 1.91405 1.91391 1.83588 1.94394 1.94464 1.91385 1.91365 1.91053 -3.13506 0.01239 1.06634 -1.07225 3.13856 -3.13497 0.01248 3.13901 1.06690 -1.07194 0.01526 -2.49457 2.60701 0.09718 2.39683 -0.10985 -0.04290 -2.54958 -2.90815 0.20655 -1.66054 1.45416 0.77619 -2.39230 2.39603 -0.11069 -0.04221 -2.54893 0.01318 -2.49779 2.60680 0.09583 -1.63915 1.47241 -2.88628 0.22528 0.79616 -2.37547 -2.51266 0.03281 -0.00467 2.54080 -2.51068 -0.00373 0.03477 2.54172 0.11608 -2.99409 -2.99737 0.17565 -2.24854 0.87728 0.86479 -2.29258 -2.26121 0.86179 0.84878 -2.31140 3.13802 -0.00473 0.01160 -3.13115 3.13600 0.01287 -0.02080 3.13926 3.13451 -0.00713 0.01076 -3.13088 3.14013 0.01597 -0.01939 3.13964 0.00318 -3.13936 -3.13725 0.00339 0.00291 -3.13851 -3.13864 0.00313 0.01503 -3.12641 3.13817 -0.00326 0.01417 -3.12702 3.13834 -0.00286 3.13774 -0.00940 -0.00293 3.13312 3.13859 -0.00854 -0.00317 3.13288 3.13599 0.00050 -0.00576 -3.14126 3.13569 0.00020 -0.00630 3.14139 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000019 0.006823 0.001514 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.514956e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 3 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 23 23 23 24 24 24 21 23 22 24 5 6 9 25 7 8 10 26 6 27 28 29 30 8 31 32 33 34 10 11 12 13 15 14 16 17 35 18 36 19 37 20 38 21 39 22 40 21 41 22 42 43 44 45 46 47 48 1.4056 1.4636 1.4054 1.4635 1.5346 1.5571 1.5101 1.0974 1.557 1.5347 1.5104 1.0975 1.5293 1.093 1.0946 1.0945 1.0944 1.5294 1.0945 1.0944 1.093 1.0946 1.3863 1.4954 1.4951 1.4259 1.4196 1.426 1.4196 1.4041 1.0949 1.4039 1.0949 1.4132 1.096 1.4134 1.0959 1.4179 1.0943 1.4178 1.0943 1.4169 1.0943 1.4169 1.0945 1.1078 1.1079 1.1 1.1 1.1078 1.1079 -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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 21 22 5 5 6 6 9 7 7 8 8 10 3 3 6 6 27 3 3 5 5 29 4 4 8 8 31 4 4 7 7 33 3 3 10 4 4 9 9 9 13 10 10 14 11 11 17 12 12 18 11 11 19 12 12 20 13 13 21 14 14 22 15 15 21 16 16 22 1 1 17 2 2 18 1 1 1 43 43 44 2 2 2 46 46 47 1 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 23 24 9 25 9 25 25 10 26 10 26 26 27 28 27 28 28 29 30 29 30 30 31 32 31 32 32 33 34 33 34 34 10 11 11 9 12 12 13 15 15 14 16 16 17 35 35 18 36 36 19 37 37 20 38 38 21 39 39 22 40 40 21 41 41 22 42 42 17 19 19 18 20 20 43 44 45 44 45 45 46 47 48 47 48 48 117.4204 117.3999 123.9132 115.2099 120.6208 113.26 113.7326 120.5323 113.2787 123.9388 115.2266 113.7405 118.0882 117.5659 117.3241 118.2671 114.3972 118.0783 116.9819 119.0428 117.3702 114.7906 118.1179 116.9348 119.0305 117.374 114.7976 118.1479 117.5526 117.3473 118.2226 114.3864 118.2295 118.7057 123.0463 118.1502 118.7529 123.0718 121.1849 121.3906 117.4183 121.0831 121.5311 117.3774 121.5495 118.9485 119.502 121.5856 119.0123 119.4021 121.8809 119.1055 119.0052 121.8909 119.0884 119.0132 119.9553 121.4126 118.632 119.9587 121.4146 118.6267 119.3708 119.4315 121.1976 119.3884 119.3699 121.2418 115.4064 124.7778 119.8149 115.4184 124.7906 119.7902 111.3755 111.4112 105.1768 109.4611 109.6682 109.6603 105.1867 111.378 111.416 109.6574 109.6459 109.4684 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 21 21 21 24 24 22 22 22 9 9 25 25 9 9 25 25 5 5 6 6 25 25 10 10 26 26 10 10 26 26 7 7 8 8 26 26 27 27 28 28 31 31 32 32 3 3 11 11 3 3 10 10 4 4 9 9 9 9 15 15 9 9 13 13 10 10 16 16 10 10 14 14 11 11 35 35 12 12 36 36 11 11 37 37 12 12 38 38 13 13 39 39 14 14 40 40 15 15 41 41 16 16 42 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 21 21 23 23 23 22 22 24 24 24 5 5 5 5 6 6 6 6 9 9 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 10 10 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 17 19 43 44 45 18 20 46 47 48 27 28 27 28 29 30 29 30 10 11 10 11 10 11 31 32 31 32 33 34 33 34 9 12 9 12 9 12 29 30 29 30 33 34 33 34 4 12 4 12 13 15 13 15 14 16 14 16 17 35 17 35 19 37 19 37 18 36 18 36 20 38 20 38 21 39 21 39 22 40 22 40 21 41 21 41 22 42 22 42 1 19 1 19 2 20 2 20 1 17 1 17 2 18 2 -179.6426 0.6993 61.1017 -61.4308 179.8308 -179.6193 0.7229 179.8423 61.1189 -61.4282 0.8953 -142.8851 149.3832 5.6028 137.295 -6.3042 -2.4767 -146.0759 -166.623 11.8607 -95.1172 83.3665 44.4801 -137.0362 137.2569 -6.3436 -2.4348 -146.0353 0.7764 -143.0578 149.3683 5.5341 -93.9376 84.2969 -165.415 12.8195 45.5831 -136.1824 -143.9619 1.8846 -0.2839 145.5626 -143.8477 -0.2247 1.9986 145.6215 6.6684 -171.4845 -171.7449 10.1021 -128.8305 50.2351 49.5756 -131.3587 -129.5578 49.3633 48.5845 -132.4943 179.7672 -0.2914 0.6657 -179.3929 179.7079 0.7708 -1.1926 179.8703 179.5896 -0.4244 0.6251 -179.3888 179.9258 0.9325 -1.1147 179.892 0.1817 -179.8706 -179.7594 0.1883 0.1587 -179.8302 -179.8273 0.1838 0.8612 -179.1335 179.7993 -0.1954 0.8109 -179.1666 179.8049 -0.1726 179.7848 -0.5388 -0.1644 179.512 179.8367 -0.4871 -0.1741 179.502 179.6731 0.029 -0.3323 -179.9764 179.6573 0.0134 -0.3657 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2341999999998 AuxInfo=1/0/N:23,24,5,6,7,8,13,15,14,16,17,19,18,20,3,4,11,12,21,22,9,10,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:48OOCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3s5;s4;s4s7;s3;s4s9;s9;s10;s11;s12;s11;s12;s13;s14;s15;s16;s1s17s19;s2s18s20;s1;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s13;s14;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.424655 0.000000 6.441772 7.928768 0.000000 7.928787 6.441828 2.881798 0.000000 6.205796 8.994549 1.521781 4.313736 0.000000 7.184800 8.780275 1.525728 3.441705 1.513232 0.000000 8.780368 7.183999 3.442485 1.525732 4.919506 4.206836 0.000000 8.994683 6.205535 4.314047 1.521783 5.788397 4.918717 1.513235 0.000000 5.634677 6.463353 1.492153 2.473909 2.628922 2.611054 3.365752 3.817509 0.000000 6.463398 5.634668 2.473941 1.492140 3.817352 3.365425 2.611018 2.628940 1.351287 0.000000 4.156792 6.264257 2.521845 3.858754 3.008978 3.534314 4.728857 5.082775 1.478602 2.487260 0.000000 6.264308 4.156783 3.858767 2.521876 5.082628 4.728649 3.533861 3.008825 2.487241 1.478600 2.960259 0.000000 3.605904 5.806328 3.614535 4.560796 3.876160 4.235960 5.690118 5.731734 2.505869 3.153459 1.410173 3.163955 0.000000 5.806762 3.605896 4.560849 3.614407 5.731949 5.690097 4.235150 3.876001 3.153556 2.505867 3.164213 1.410173 3.431931 0.000000 3.708709 6.964528 3.102517 4.840256 3.333790 4.294477 5.383985 5.973503 2.495231 3.558356 1.400881 4.008439 2.429407 3.798692 0.000000 6.964244 3.708709 4.840211 3.102745 5.973010 5.383647 4.294195 3.333565 3.558218 2.495221 4.008207 1.400872 3.798113 2.429404 5.200166 0.000000 2.320710 6.119043 4.784736 5.918839 4.789741 5.400822 6.983406 7.033104 3.782488 4.476307 2.431157 4.296116 1.388554 4.231588 2.808970 4.861867 0.000000 6.119422 2.320707 5.918864 4.784662 7.033245 6.983390 5.399936 4.789532 4.476352 3.782481 4.296271 2.431152 4.231441 1.388548 4.862382 2.808968 4.744822 0.000000 2.471197 7.236424 4.418793 6.148340 4.370545 5.459788 6.742727 7.241509 3.785849 4.781829 2.435598 4.963095 2.815570 4.539827 1.399054 6.037096 2.455839 5.320675 0.000000 7.236123 2.471196 6.148298 4.418988 7.241072 6.742466 5.459328 4.370287 4.781711 3.785844 4.962884 2.435595 4.539210 2.815569 6.037151 1.399059 5.320089 2.455840 6.659373 0.000000 1.379251 6.832164 5.092419 6.582051 4.980711 5.909297 7.420053 7.682753 4.262275 5.130521 2.783721 5.061086 2.408227 4.708602 2.403371 5.874981 1.411069 5.252178 1.398979 6.329587 0.000000 6.832158 1.379249 6.582037 5.092482 7.682595 7.419926 5.908571 4.980460 5.130476 4.262268 5.061034 2.783715 4.708171 2.408226 5.875249 2.403368 5.251820 1.411076 6.329857 1.398973 6.035031 0.000000 1.447049 8.403253 7.201449 8.873376 6.897349 8.050198 9.552361 9.910905 6.532629 7.432820 5.078900 7.303497 4.824005 6.688118 4.269382 8.141372 3.661865 7.002874 2.873078 8.414092 2.420692 7.874326 0.000000 8.402973 1.447051 8.873338 7.201601 9.910570 9.552202 8.049533 6.897083 7.432728 6.532627 7.303330 5.078899 6.687530 4.824003 8.141508 4.269391 7.002273 3.661866 8.414190 2.873083 7.874094 2.420693 9.474777 0.000000 7.143560 8.294771 1.100427 2.895606 2.253888 2.255402 2.928868 4.111196 2.158734 2.826927 3.253438 4.229505 4.498999 4.799633 3.554117 5.313941 5.636949 6.187938 4.919359 6.609276 5.790582 6.957686 7.767052 9.305218 0.000000 8.294732 7.144251 2.894924 1.100427 4.109988 2.927312 2.255380 2.253856 2.826599 2.158759 4.229313 3.253857 4.799728 4.499182 5.313579 3.554999 6.188033 5.637313 6.608992 4.920259 6.957600 5.791247 9.305056 7.767940 3.081709 0.000000 5.335996 8.824045 2.265266 4.900210 1.089587 2.256432 5.685814 6.394799 2.853609 4.127167 2.713558 5.180072 3.295839 5.748167 3.015202 6.009931 4.003064 6.950624 3.785270 7.177266 4.197219 7.571145 6.080424 9.719823 3.151942 4.726091 0.000000 6.736541 9.932119 2.261956 5.077246 1.086542 2.259973 5.430808 6.484784 3.526617 4.704198 3.856920 6.009036 4.817502 6.559600 3.853750 6.974822 5.603366 7.885682 4.803423 8.246120 5.580212 8.627088 7.240951 10.901728 2.564905 4.892099 1.789137 0.000000 8.237773 9.596899 2.265902 3.764671 2.260082 1.086364 4.281399 5.106141 3.503104 4.068860 4.557058 5.490313 5.311344 6.495989 5.235943 6.095932 6.486474 7.808519 6.436805 7.485333 6.962619 8.222572 9.054376 10.337841 2.566413 3.107044 3.146092 2.595335 0.000000 7.125491 8.444282 2.265677 3.529711 2.253836 1.087800 4.605600 4.998884 2.820625 3.386672 3.631814 4.568756 3.975764 5.672282 4.641564 4.967307 5.157869 6.860013 5.704059 6.291580 5.900142 7.106607 8.141996 9.084215 3.150298 2.851988 2.577517 3.144178 1.789891 0.000000 9.596920 8.237092 3.765305 2.265901 5.106854 4.281370 1.086361 2.260093 4.069074 3.503050 5.490428 4.556704 6.496099 5.310524 6.096000 5.235901 7.808594 6.485607 7.485361 6.436585 8.222611 6.962028 10.337824 9.053914 3.108393 2.566378 6.003877 5.470769 4.078031 4.776235 0.000000 8.444432 7.123971 3.531059 2.265670 5.000533 4.606276 1.087802 2.253836 3.387262 2.820560 4.569141 3.630987 5.672308 3.974427 4.967959 4.640835 6.860022 5.156337 6.292075 5.703020 7.106826 5.898759 9.084500 8.140607 2.854034 3.150282 5.735503 5.415176 4.776891 5.138259 1.789892 0.000000 8.824313 5.335324 4.900745 2.265284 6.395087 5.685226 2.256438 1.089584 4.127486 2.853675 5.180380 2.713223 5.747841 3.295730 6.010834 3.014386 6.950412 4.002743 7.178080 3.784369 7.571463 4.196551 9.720453 6.079583 4.727497 3.151931 6.894727 7.124523 6.003348 5.734007 3.146098 2.577522 0.000000 9.932209 6.736763 5.077261 2.261944 6.484317 5.429550 2.259979 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0.000000 8.824569 6.861432 3.776914 2.272812 5.209861 4.983771 1.094401 2.253030 3.589678 2.841490 4.831430 3.451166 5.800773 3.912703 5.452243 4.292611 7.047607 5.001525 6.767022 5.320086 7.470331 5.621545 9.536952 7.773121 3.072900 3.127674 5.925810 5.521932 5.154922 5.570934 1.844024 0.000000 9.147516 5.488288 4.952590 2.265586 6.481979 5.815608 2.251635 1.093037 4.253930 2.908107 5.372777 2.765083 5.769301 3.685532 6.436607 2.662088 7.039899 4.356554 7.605678 3.540307 7.868428 4.301671 10.150907 6.011586 4.674303 3.146751 7.038539 7.108075 6.053763 5.969066 3.150606 2.534994 0.000000 10.111608 7.141522 4.965209 2.260005 6.399684 5.408844 2.262885 1.094579 4.727152 3.574221 6.071128 4.023304 6.519656 5.201313 7.199569 3.859419 7.891581 6.036668 8.473962 4.930938 8.777086 5.928169 11.145055 7.507071 4.601824 2.510677 7.121928 6.947575 5.339016 5.575527 2.578216 3.150509 1.838697 0.000000 4.550370 5.581674 3.987452 4.214989 4.619120 4.376977 5.596800 5.289752 2.748975 2.958708 2.177855 2.856649 1.094861 3.392979 3.424918 3.257805 2.164307 4.144263 3.918360 4.033805 3.433265 4.422279 5.853915 6.323071 4.871897 4.400650 4.269390 5.688153 5.350828 3.796915 6.406782 5.768162 5.299468 5.955918 0.000000 5.536608 4.549143 4.203852 3.994653 5.262147 5.584456 4.394127 4.628247 2.945441 2.748018 2.826698 2.178705 3.375506 1.094855 3.206379 3.425008 4.116795 2.163026 3.977936 3.917740 4.377118 3.432414 6.270076 5.852514 4.402409 4.876883 5.258419 5.928948 6.401586 5.754524 5.369684 3.818578 4.277744 5.696005 3.739321 0.000000 4.660643 7.792190 2.942808 4.995224 2.907306 4.080052 5.478358 6.297974 2.750263 3.918216 2.174899 4.581598 3.428058 4.313625 1.095975 5.933338 3.910959 5.478295 2.168029 6.842628 3.431901 6.647298 4.955059 9.040313 3.423244 5.296925 2.597992 3.298292 4.967877 4.494095 5.985101 5.128703 6.528533 7.221606 4.334951 3.460873 0.000000 7.821021 4.660854 5.006319 2.936957 6.322897 5.512990 4.077891 2.904107 3.929620 2.752586 4.600737 2.174586 4.351706 3.427602 5.943353 1.095920 5.516771 3.910796 6.857484 2.168235 6.673783 3.432170 9.061918 4.954816 5.289712 3.411819 6.561394 7.239051 6.014375 5.182746 4.963226 4.496078 2.602415 3.291423 3.514460 4.335273 6.448334 0.000000 2.563983 6.184212 5.857568 6.624886 6.023856 6.226650 7.889317 7.690213 4.727702 5.232042 3.466909 4.883806 2.184175 4.770165 3.909144 5.283700 1.094318 5.066570 3.435211 5.551872 2.166768 5.447376 4.024159 6.968629 6.816236 6.849150 5.271297 7.003120 7.291630 5.629194 8.721941 7.869581 7.569528 8.422954 2.513677 4.891813 5.005052 5.750585 0.000000 6.144982 2.564042 6.616342 5.861644 7.669183 7.883219 6.243343 6.031819 5.224029 4.726238 4.866746 3.467216 4.769167 2.183991 5.243438 3.909031 5.055243 1.094312 5.503004 3.434906 5.411647 2.166687 6.914274 4.024041 6.846889 6.816399 7.538524 8.399537 8.720946 7.865681 7.309724 5.652813 5.280529 7.008814 4.911163 2.511828 5.703023 5.004885 5.404890 0.000000 2.794021 8.224280 5.186133 7.126187 4.826981 6.011496 7.779685 8.392891 4.712821 5.810659 3.457285 6.040200 3.917618 5.445716 2.171258 7.232916 3.452772 6.190536 1.094270 7.822404 2.193484 7.356997 2.590685 9.494515 5.846826 7.438825 4.035078 5.237209 7.003268 6.116349 8.390425 7.385050 8.452788 9.339039 5.012476 4.661236 2.482348 7.880471 4.347936 6.118557 0.000000 8.253866 2.795006 7.133656 5.182356 8.411024 7.807923 6.014962 4.826289 5.818848 4.713935 6.056150 3.457205 5.486853 3.917229 7.236061 2.170948 6.234687 3.453014 7.830788 1.094505 7.382791 2.194116 9.511808 2.591249 7.431445 5.836837 8.477560 9.349922 8.415296 7.430282 7.004571 6.126092 4.040872 5.231983 4.722079 5.012083 7.870875 2.481725 6.179219 4.348380 8.812285 0.000000 2.133399 8.326488 7.371199 8.950264 7.116412 8.170745 9.669738 10.081726 6.621615 7.504619 5.210231 7.325909 5.120683 6.479602 4.229841 8.311566 4.092444 6.753480 2.878902 8.537725 2.774959 7.813897 1.107834 9.552267 8.067901 9.362528 6.253272 7.600832 9.213608 8.098680 10.410653 9.208811 9.943604 11.056073 6.119716 5.854978 4.749745 9.084871 4.519710 6.404032 2.389028 9.444373 0.000000 2.133889 9.443373 7.119125 9.091009 6.525042 7.611154 9.935448 10.392221 6.628026 7.721679 5.216828 7.824966 5.128396 7.263947 4.226432 8.814236 4.098111 7.772643 2.874928 9.247361 2.777868 8.763293 1.107896 10.591810 7.930696 9.296542 5.526088 6.968912 8.626750 7.474493 10.561074 9.628614 10.427565 11.283833 6.129249 6.660688 4.744802 9.420201 4.524878 7.634467 2.378934 10.122088 1.809023 0.000000 2.048211 9.129831 8.377325 9.989797 7.985414 8.921842 10.897270 11.170772 7.628513 8.530566 6.143011 8.333350 5.717799 7.640854 5.369829 9.146417 4.434619 7.836599 3.964006 9.317577 3.329771 8.694796 1.100017 10.195079 9.211265 10.288178 6.998746 8.546517 9.983896 8.661905 11.640218 10.558761 11.053780 12.075904 6.598537 7.186204 6.051815 9.829279 4.492683 7.569916 3.684532 10.106815 1.804897 1.804861 0.000000 9.142737 2.048227 9.991871 8.376643 11.175435 10.914009 8.931872 7.988214 8.533748 7.628869 8.339945 6.143310 7.671921 5.717503 9.135618 5.369735 7.869518 4.434669 9.308180 3.963693 8.705138 3.329484 10.190355 1.100024 10.282365 9.204690 11.059854 12.074243 11.656812 10.587429 9.993403 8.679498 7.005482 8.545288 7.236705 6.597330 9.805003 6.051614 7.622049 4.493002 10.085091 3.685043 9.922157 11.076265 10.532298 0.000000 8.359049 2.133283 8.958262 7.368949 10.098370 9.692830 8.177593 7.117572 7.513070 6.623201 7.341799 5.210563 6.519356 5.120103 8.315788 4.229882 6.799259 4.091976 8.547059 2.878797 7.841503 2.774547 9.571216 1.107802 9.359688 8.058694 9.965683 11.067268 10.430955 9.244401 9.218640 8.113024 6.260227 7.597146 5.910926 6.118623 9.076904 4.749865 6.468895 4.519354 9.444837 2.389766 9.475416 10.380341 9.946246 1.804756 0.000000 9.458167 2.133822 9.092307 7.117216 10.398583 9.957354 7.618650 6.526475 7.724224 6.627581 7.831760 5.216408 7.297769 5.127529 8.802350 4.225905 7.807922 4.097833 9.238068 2.874283 8.775002 2.777364 10.589093 1.107892 9.285866 7.923559 10.437089 11.281959 10.582507 9.666820 8.633461 7.488656 5.531526 6.966725 6.716505 6.127717 9.393292 4.744169 7.689499 4.524847 10.100396 2.379087 10.357379 11.354164 11.078746 1.804702 1.809075 0.000000 0.2424395 0.1881080 0.1147948 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= 277 277 277 277 278 MxSgAt= 48 MxSgA2= 48. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 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= 18528 NPrTT= 94104 LenC2= 15955 LenP2D= 49507. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 5.94D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 278 278 279 279 279 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1001.33237978201 -1001.46155829816 -0.129178516152 -1001.66307190931 -0.201513611144 -1001.28513359670 0.377938312613 -1001.66892815286 -0.383794556159 -1001.71315193542 -0.044223782560 -1001.71329073057 -0.000138795159 -1001.71334825371 -0.000057523132 -1001.71316540913 0.000182844579 -1001.71317137410 -0.000005964976 -1001.71316979021 0.000001583891 -1001.71317315654 -0.000003366324 -1001.71317326104 -0.000000104503 -1001.71317326750 -0.000000006460 -1001.71317326783 -0.000000000337 -1001.71317326790 -0.000000000068 -1001.71317326792 -0.000000000014 -1001.71317327 17 9.977386994900e+02 -6.314782336913e+03 2.323849593188e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270934 IEndB= 270934 NGot= 402653184 MDV= 402482123 LenX= 402482123 LenY= 402398738 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. 5.15057406e-02 -7.58875215e-03 1.30246839e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011108168 -0.002527881 -0.004459729 -0.009918348 0.005576413 0.004479551 0.002384941 0.003793598 0.012513610 0.001152006 -0.004260812 -0.012520200 -0.005161919 -0.011107376 0.002548940 0.012352216 0.001843429 -0.009927482 0.011326121 -0.005269743 0.009954040 -0.001760238 0.012112017 -0.002539569 -0.003577889 -0.015191050 0.002138808 0.000889745 0.015422362 -0.002117773 0.005186043 0.007414344 -0.003034551 0.002863339 -0.008411272 0.002925574 0.001012867 0.003965830 -0.005171516 -0.000156617 -0.004190662 0.005187304 0.003581818 -0.002967706 0.003214444 0.004339321 0.001859182 -0.003319909 0.001468751 0.000226152 0.000845301 0.001319535 -0.000637800 -0.000781627 -0.000818183 -0.002445842 0.004226288 -0.000112179 0.002641956 -0.004150696 -0.004872324 0.004759287 -0.011952064 -0.006005854 -0.003251918 0.011922914 -0.008915579 0.001857999 -0.010237610 -0.009057244 0.000782305 0.010240696 0.004840434 -0.003031252 -0.003654077 0.005551480 0.001488235 0.003694922 -0.004132109 0.003705400 -0.002703457 0.006708811 -0.001764777 0.003666471 0.006503439 -0.002229347 0.003552203 -0.006701609 0.002177185 -0.002688442 0.006871146 0.000291472 -0.003571532 -0.007029334 -0.000145851 0.002679787 -0.005044330 -0.002401132 0.002694045 0.006924921 -0.000241976 -0.003655423 0.001350770 0.001539717 -0.001772437 0.000820214 -0.001840368 0.001720746 0.002937560 -0.000467925 0.002471947 0.002947550 -0.000423528 -0.002427651 -0.003820338 -0.000618789 -0.002296057 -0.003470016 0.001699437 0.002297256 -0.002438692 -0.004127340 0.005431676 -0.001195581 0.004656530 -0.005399370 -0.000893461 0.000894898 0.009417286 0.003007662 -0.007938637 0.004524776 -0.002830544 -0.004820531 0.006188549 -0.001331203 0.005427373 -0.006192280 -0.001114361 -0.000588371 -0.009432365 0.005125430 0.006766765 -0.004531319 0.015422362 0.005480636 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1001.73027237728 -1001.73030561940 -0.000033242121 -1001.73030541825 0.000000201153 -1001.73030581749 -0.000000399237 -1001.73030583036 -0.000000012878 -1001.73030584187 -0.000000011506 -1001.73030584224 -0.000000000374 -1001.73030584230 -0.000000000053 -1001.73030584227 0.000000000025 -1001.73030584 9 9.965754412909e+02 -6.254092757766e+03 2.294112966059e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270934 IEndB= 270934 NGot= 402653184 MDV= 402482123 LenX= 402482123 LenY= 402398738 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.786559 -18.786495 -9.956438 -9.956301 -9.946929 -9.946831 -9.902945 -9.902820 -9.901097 -9.900981 -9.900129 -9.899971 -9.899829 -9.899742 -9.898155 -9.897986 -9.895349 -9.895085 -9.894624 -9.894568 -9.893396 -9.893182 -9.891799 -9.891686 -0.961492 -0.961489 -0.788819 -0.773783 -0.765788 -0.762530 -0.712386 -0.683391 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 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 48 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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|48 H 1S|2S 1.13233 0.85936 0.94543 0.90188 1.07867 1.17547 1.17415 0.29123 0.34818 0.35922 1.13233 0.85936 0.94544 0.90181 1.15827 1.09226 1.17786 0.36424 0.27152 0.36256 1.17423 0.81412 0.72708 0.59714 0.90734 0.85812 0.88395 0.15534 0.03178 0.15033 1.17423 0.81412 0.72700 0.59643 0.88646 0.87918 0.88350 0.13231 0.05596 0.14944 1.17422 0.81433 0.72985 0.61481 0.94001 0.85280 0.88989 0.20169 0.12311 0.16885 1.17426 0.81434 0.73339 0.59476 0.92148 0.88468 0.85922 0.22643 0.17534 0.12901 1.17426 0.81434 0.73335 0.59505 0.91857 0.88751 0.85936 0.22546 0.17561 0.12950 1.17422 0.81433 0.72978 0.61576 0.93824 0.85372 0.89053 0.20808 0.11537 0.17040 1.17436 0.81378 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0.91778 0.01160 0.06942 -0.01130 1.17448 0.81401 0.77473 0.33418 0.79223 0.81820 0.91513 0.05846 0.01757 -0.00573 1.17435 0.81432 0.74817 0.68549 0.94362 0.85353 0.83789 0.21156 0.13674 0.13188 1.17435 0.81432 0.74816 0.68547 0.96817 0.82532 0.84164 0.21670 0.12983 0.13368 0.51633 0.23310 0.51625 0.23367 0.51228 0.23419 0.51460 0.25952 0.51405 0.24482 0.51242 0.25023 0.51404 0.24501 0.51241 0.25024 0.51226 0.23445 0.51461 0.25955 0.51601 0.22919 0.51606 0.22874 0.51663 0.23551 0.51666 0.23580 0.51206 0.24081 0.51209 0.24080 0.51617 0.24718 0.51607 0.24748 0.51178 0.26828 0.51190 0.26919 0.51323 0.24287 0.51325 0.24292 0.51179 0.26823 0.51190 0.26917 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.265925 -0.265650 -0.299428 -0.298633 -0.509539 -0.512899 -0.512997 -0.510419 0.186298 0.187425 0.288375 0.289957 -0.374673 -0.374345 -0.427662 -0.427743 -0.361750 -0.362793 -0.370159 -0.370504 0.307300 0.306735 -0.537554 -0.537647 0.250569 0.250077 0.253536 0.225883 0.241135 0.237346 0.240949 0.237351 0.253290 0.225837 0.254806 0.255203 0.247865 0.247544 0.247131 0.247110 0.236656 0.236454 0.219935 0.218916 0.243899 0.243836 0.219976 0.218928 0.00000 1.71536584e-01 -1.82028325e-02 9.14925025e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4360 -0.0463 0.0233 0.4391 -133.2441 -123.4831 -135.8832 1.5007 -2.8339 -18.7129 -2.3739 7.3870 -5.0131 1.5007 -2.8339 -18.7129 12.2489 39.6491 0.6778 -81.9754 -27.5729 11.0284 -10.9688 0.9914 -10.1578 35.2600 -4947.1070 -5970.8513 -706.9229 -18.1227 -44.5505 -133.5020 -152.2540 34.1003 228.3262 -1707.2699 -952.7085 -1181.0182 -97.4636 6.0831 -32.7721 0 -1001.7303058 4.716E-9 4.115E-5 -1.7649632,5.4920873,-3.7271241,1.1157609,-2.1069417,-13.9126177 C01 [X(C22H24O2)] 0.1715366 -0.0182028 0.0091493 @ 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AuxInfo=1/0/N:23,24,5,6,7,8,13,15,14,16,17,19,18,20,3,4,11,12,21,22,9,10,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:48OOCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3s5;s4;s4s7;s3;s4s9;s9;s10;s11;s12;s11;s12;s13;s14;s15;s16;s1s17s19;s2s18s20;s1;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s13;s14;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000234068 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C22H24O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 296.2341999999998 0 1 AuxInfo=1/0/N:23,24,5,6,7,8,13,15,14,16,17,19,18,20,3,4,11,12,21,22,9,10,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:48OOCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3s5;s4;s4s7;s3;s4s9;s9;s10;s11;s12;s11;s12;s13;s14;s15;s16;s1s17s19;s2s18s20;s1;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s13;s14;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2295.inp" -scrdir="/scratch/" chk=000234068-Freq.chk nprocshared=4 mem=3GB #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 000234068 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000349 0.000075 0.071526 0.024963 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.053580e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1961.6740202212 288 672 288 86 86 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2341999999998 AuxInfo=1/0/N:23,24,5,6,7,8,13,15,14,16,17,19,18,20,3,4,11,12,21,22,9,10,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:48OOCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3s5;s4;s4s7;s3;s4s9;s9;s10;s11;s12;s11;s12;s13;s14;s15;s16;s1s17s19;s2s18s20;s1;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s13;s14;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.612259 0.000000 6.629169 8.061480 0.000000 8.061660 6.630042 2.817462 0.000000 6.417554 9.240745 1.534575 4.315658 0.000000 7.171524 9.081543 1.557130 3.558531 1.529307 0.000000 9.070155 7.183552 3.538199 1.556997 5.003305 4.471141 0.000000 9.241984 6.422282 4.311087 1.534735 5.817155 5.026835 1.529442 0.000000 5.755308 6.601452 1.510088 2.485765 2.687219 2.664659 3.500364 3.905913 0.000000 6.600585 5.755518 2.486520 1.510402 3.908086 3.512120 2.663641 2.687956 1.386343 0.000000 4.260371 6.414279 2.585714 3.891355 3.096321 3.498464 4.905239 5.215224 1.495416 2.533629 0.000000 6.412730 4.260940 3.891421 2.586384 5.215559 4.915917 3.505917 3.100146 2.533692 1.495144 3.025762 0.000000 3.686471 5.902392 3.744902 4.550148 4.181589 4.311372 5.782175 5.743249 2.545100 3.152536 1.425865 3.172821 0.000000 5.877884 3.686256 4.543657 3.748895 5.728214 5.780049 4.325496 4.188732 3.145086 2.543740 3.157560 1.426040 3.345792 0.000000 3.764502 7.173509 3.151533 4.970981 3.196927 4.139339 5.716230 6.286355 2.542288 3.691255 1.419644 4.154870 2.431609 3.896903 0.000000 7.190520 3.764758 4.977208 3.149009 6.300214 5.740286 4.143241 3.198025 3.698237 2.543716 4.166952 1.419554 3.929458 2.431153 5.406889 0.000000 2.386622 6.221708 4.932707 5.939504 5.087020 5.436897 7.120646 7.096241 3.839699 4.508022 2.469735 4.335345 1.404079 4.177163 2.815006 5.004038 0.000000 6.198994 2.386648 5.934220 4.935891 7.083342 7.121184 5.451688 5.094164 4.503017 3.838785 4.324766 2.470131 4.184652 1.403858 4.973559 2.814898 4.713123 0.000000 2.501035 7.443422 4.507428 6.278761 4.321634 5.314350 7.074132 7.552839 3.847868 4.910478 2.476242 5.107746 2.823505 4.634038 1.413209 6.244106 2.452707 5.428288 0.000000 7.461270 2.501032 6.283849 4.505755 7.564393 7.096463 5.320808 4.323569 4.916367 3.848958 5.118759 2.476441 4.669008 2.822896 6.240882 1.413390 5.462933 2.452354 6.866010 0.000000 1.405550 6.997354 5.248319 6.687134 5.151668 5.871714 7.687192 7.904092 4.353565 5.240362 2.858152 5.180498 2.443338 4.753049 2.443157 6.070712 1.417869 5.307937 1.416920 6.521840 0.000000 6.997720 1.405414 6.687477 5.249357 7.904025 7.699241 5.883224 5.156639 5.241526 4.353976 5.182350 2.858851 4.777371 2.443171 6.055073 2.443504 5.329344 1.417850 6.506011 1.416887 6.176226 0.000000 1.463606 8.638215 7.340474 9.020680 6.962918 7.946163 9.883815 10.227614 6.630569 7.579163 5.162400 7.471443 4.893949 6.796972 4.303111 8.381303 3.725668 7.128771 2.890976 8.661180 2.452026 8.075673 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6.119716 5.854978 4.749746 9.084871 4.519710 6.404032 2.389029 9.444373 0.000000 2.133888 9.443372 7.119125 9.091009 6.525042 7.611153 9.935447 10.392220 6.628026 7.721679 5.216828 7.824965 5.128396 7.263947 4.226432 8.814235 4.098111 7.772643 2.874927 9.247361 2.777867 8.763292 1.107896 10.591810 7.930696 9.296541 5.526088 6.968912 8.626750 7.474492 10.561073 9.628614 10.427564 11.283832 6.129249 6.660688 4.744802 9.420200 4.524878 7.634466 2.378933 10.122088 1.809023 0.000000 2.048211 9.129831 8.377325 9.989796 7.985414 8.921841 10.897270 11.170772 7.628513 8.530566 6.143011 8.333350 5.717799 7.640854 5.369829 9.146416 4.434619 7.836599 3.964005 9.317577 3.329770 8.694796 1.100017 10.195079 9.211265 10.288177 6.998746 8.546517 9.983896 8.661904 11.640218 10.558761 11.053780 12.075903 6.598537 7.186204 6.051815 9.829279 4.492683 7.569916 3.684532 10.106816 1.804897 1.804860 0.000000 9.142737 2.048227 9.991872 8.376643 11.175435 10.914010 8.931873 7.988214 8.533749 7.628869 8.339945 6.143310 7.671921 5.717503 9.135618 5.369735 7.869519 4.434669 9.308180 3.963693 8.705139 3.329483 10.190355 1.100024 10.282365 9.204690 11.059854 12.074244 11.656813 10.587430 9.993403 8.679499 7.005482 8.545288 7.236705 6.597330 9.805003 6.051614 7.622049 4.493002 10.085092 3.685044 9.922157 11.076265 10.532298 0.000000 8.359049 2.133283 8.958262 7.368949 10.098370 9.692830 8.177593 7.117572 7.513070 6.623200 7.341799 5.210563 6.519356 5.120102 8.315787 4.229882 6.799259 4.091976 8.547059 2.878797 7.841503 2.774547 9.571215 1.107802 9.359688 8.058693 9.965683 11.067268 10.430955 9.244401 9.218640 8.113024 6.260227 7.597146 5.910926 6.118624 9.076904 4.749865 6.468895 4.519354 9.444837 2.389766 9.475416 10.380340 9.946246 1.804757 0.000000 9.458167 2.133822 9.092308 7.117216 10.398583 9.957354 7.618650 6.526475 7.724224 6.627581 7.831760 5.216409 7.297769 5.127529 8.802350 4.225905 7.807922 4.097833 9.238069 2.874284 8.775002 2.777364 10.589093 1.107892 9.285866 7.923559 10.437090 11.281959 10.582507 9.666821 8.633460 7.488656 5.531526 6.966725 6.716505 6.127717 9.393293 4.744170 7.689500 4.524848 10.100396 2.379087 10.357379 11.354164 11.078746 1.804702 1.809076 0.000000 C22H24O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2341999999998 AuxInfo=1/0/N:23,24,5,6,7,8,13,15,14,16,17,19,18,20,3,4,11,12,21,22,9,10,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:48OOCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3s5;s4;s4s7;s3;s4s9;s9;s10;s11;s12;s11;s12;s13;s14;s15;s16;s1s17s19;s2s18s20;s1;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s13;s14;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2424395 0.1881080 0.1147948 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= 18528 NPrTT= 94104 LenC2= 15955 LenP2D= 49507. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 5.94D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 278 279 279 279 279 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1001.38135833570 -1001.49931852274 -0.117960187040 -1001.68405343519 -0.184734912452 -1001.32031649683 0.363736938359 -1001.68736036742 -0.367043870593 -1001.73004372557 -0.042683358140 -1001.73012586153 -0.000082135960 -1001.73014585930 -0.000019997774 -1001.73017906976 -0.000033210461 -1001.73018568590 -0.000006616139 -1001.73018266616 0.000003019734 -1001.73018730548 -0.000004639314 -1001.73018749449 -0.000000189008 -1001.73018749984 -0.000000005357 -1001.73018749997 -0.000000000125 -1001.73018750002 -0.000000000055 -1001.73018750008 -0.000000000053 -1001.73018750 17 9.965759422057e+02 -6.254093530585e+03 2.294113380658e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 271414 IEndB= 271414 NGot= 402653184 MDV= 402481643 LenX= 402481643 LenY= 402398258 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652412 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.74D-14 1.00D-09 XBig12= 6.81D+02 2.05D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.74D-14 1.00D-09 XBig12= 2.11D+02 2.56D+00. 144 vectors produced by pass 2 Test12= 1.74D-14 1.00D-09 XBig12= 9.26D-01 7.19D-02. 144 vectors produced by pass 3 Test12= 1.74D-14 1.00D-09 XBig12= 4.53D-04 1.72D-03. 81 vectors produced by pass 4 Test12= 1.74D-14 1.00D-09 XBig12= 5.62D-08 1.45D-05. 7 vectors produced by pass 5 Test12= 1.74D-14 1.00D-09 XBig12= 5.33D-12 1.32D-07. 3 vectors produced by pass 6 Test12= 1.74D-14 1.00D-09 XBig12= 2.88D-15 4.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 667 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 260.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 314.512 -0.252 291.181 21.476 0.227 176.025 535.330 -0.450 510.447 73.554 0.709 359.865 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9166.300S 2017-12-18T21:22:45.000+01:00 -18.78654 -18.78648 -9.95644 -9.95628 -9.94692 -9.94683 -9.90295 -9.90282 -9.90109 -9.90097 -9.90012 -9.89998 -9.89982 -9.89974 -9.89815 -9.89798 -9.89534 -9.89507 -9.89462 -9.89457 -9.89340 -9.89317 -9.89180 -9.89169 -0.96148 -0.96148 -0.78882 -0.77378 -0.76579 -0.76253 -0.71238 -0.68339 -0.67296 -0.66795 -0.65820 -0.63254 -0.61822 -0.56595 -0.54924 -0.54402 -0.53674 -0.52851 -0.52637 -0.51961 -0.50310 -0.47925 -0.47218 -0.46311 -0.44373 -0.43234 -0.42635 -0.42164 -0.41809 -0.40783 -0.40775 -0.40378 -0.39580 -0.39016 -0.38656 -0.36910 -0.36847 -0.36448 -0.36037 -0.34694 -0.34139 -0.32840 -0.32814 -0.31971 -0.31429 -0.31401 -0.30741 -0.30400 -0.29610 -0.27501 -0.27368 -0.27017 -0.26785 -0.25851 -0.25304 -0.25265 -0.25009 -0.22161 -0.21555 -0.20550 -0.18952 -0.16006 -0.05016 -0.03186 -0.02630 -0.01391 0.01489 0.04868 0.04902 0.07683 0.08418 0.09151 0.09277 0.09394 0.10070 0.10253 0.10310 0.10564 0.11414 0.12256 0.12396 0.12637 0.13408 0.13979 0.14129 0.14660 0.14945 0.15587 0.16004 0.16455 0.16845 0.17128 0.17151 0.17469 0.17552 0.18745 0.19529 0.20059 0.20733 0.20792 0.21302 0.21954 0.22204 0.22622 0.23418 0.23596 0.23698 0.23842 0.24756 0.26190 0.26979 0.27422 0.27921 0.27958 0.28599 0.28872 0.28918 0.29111 0.29161 0.30283 0.30455 0.30670 0.31097 0.31458 0.31981 0.32814 0.33134 0.33449 0.33921 0.34358 0.35594 0.35647 0.36526 0.36640 0.36760 0.37966 0.38080 0.39147 0.39359 0.39829 0.40386 0.40460 0.40888 0.41404 0.41995 0.42430 0.42502 0.43599 0.43901 0.44581 0.44837 0.45252 0.45611 0.46166 0.46372 0.47087 0.47890 0.48250 0.49152 0.49858 0.50710 0.52920 0.53049 0.54318 0.56440 0.56486 0.57056 0.58571 0.59440 0.60292 0.61121 0.62171 0.62963 0.64185 0.64535 0.66937 0.67200 0.67296 0.68956 0.69317 0.70851 0.73870 0.75701 0.77721 0.79109 0.79496 0.79819 0.82126 0.82248 0.86846 0.87132 0.87753 0.87992 0.89790 0.90573 0.92755 0.94585 0.94795 0.95220 0.96599 0.98482 0.99418 1.00961 1.01582 1.02021 1.04425 1.04890 1.04949 1.05650 1.05849 1.06284 1.07461 1.09149 1.09271 1.09861 1.10902 1.13155 1.14677 1.15782 1.17228 1.18237 1.19445 1.21484 1.22263 1.22687 1.23427 1.24270 1.27884 1.28640 1.31700 1.31740 1.34440 1.35742 1.40584 1.41408 1.43411 1.51485 1.51673 1.79661 1.79980 22.29904 22.42571 22.49211 22.51612 22.51627 22.54215 22.54229 22.58417 22.58604 22.59055 22.61176 22.62350 22.65057 22.65906 22.67048 22.68878 22.69844 22.72839 22.74251 22.79992 22.80104 22.84138 41.56626 41.56697 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.265992 -0.265758 -0.299580 -0.298653 -0.509609 -0.512791 -0.512952 -0.510456 0.186337 0.187492 0.288581 0.289888 -0.374700 -0.374532 -0.427587 -0.427575 -0.361767 -0.362795 -0.370160 -0.370525 0.307299 0.306979 -0.537524 -0.537575 0.250595 0.250100 0.253574 0.225897 0.241122 0.237329 0.240940 0.237379 0.253328 0.225849 0.254665 0.255168 0.247872 0.247555 0.247111 0.247089 0.236615 0.236380 0.219917 0.218906 0.243900 0.243842 0.219929 0.218893 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O C C C C C C C C C C C C C C C C C C C C C C -0.265992 -0.265758 -0.048985 -0.048553 -0.030138 -0.034339 -0.034633 -0.031279 0.186337 0.187492 0.288581 0.289888 -0.120035 -0.119365 -0.179715 -0.180020 -0.114657 -0.115706 -0.133545 -0.134145 0.307299 0.306979 0.145199 0.145089 0.00000 5.63361075e-03 1.72266086e-01 -9.52339875e-03 3.14511950e+02 -2.51939043e-01 2.91181405e+02 2.14761093e+01 2.26822722e-01 1.76025105e+02 -13.4214 -10.7282 -0.0007 -0.0005 0.0010 1.6479 24.0812 31.3309 33.2543 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.8688 30.9560 33.2364 45.4278 57.0976 74.5077 75.4333 86.2202 95.6808 112.9796 150.3293 154.2590 169.6396 179.5870 191.8837 209.8331 219.5784 240.4173 241.3087 299.3439 307.0492 340.0585 358.2960 362.3498 398.9281 415.6251 418.3480 424.1253 486.8131 489.1938 506.2390 533.8389 552.8479 584.6959 593.2963 624.3572 630.4446 683.3638 718.2362 738.0309 744.9902 760.2768 782.6132 788.0872 797.5248 809.0938 812.4261 812.6298 819.0748 835.5436 835.9894 846.9165 851.2590 884.1263 936.5801 940.0592 941.5725 962.3299 966.2868 966.5873 987.5238 988.7737 999.7217 1003.0999 1014.6814 1036.2213 1038.8388 1071.6343 1074.2722 1101.8711 1102.9298 1106.7027 1107.4945 1111.4086 1111.5497 1115.8573 1133.6452 1155.1561 1155.3630 1170.5552 1171.7793 1174.7163 1176.4724 1190.4683 1214.7576 1225.8783 1227.6968 1273.6830 1295.8378 1296.9495 1321.1295 1348.0537 1350.2167 1354.1414 1366.1961 1414.9845 1416.6350 1434.4921 1434.7110 1439.2502 1439.6574 1464.4221 1464.6747 1465.0953 1465.2830 1472.1755 1472.5487 1493.3000 1496.3586 1562.5394 1567.5768 1581.4099 1614.6446 1616.0444 2955.4149 2955.7116 3041.7617 3042.0688 3088.7115 3089.0276 3092.8117 3095.2295 3101.5593 3104.3264 3122.1709 3122.3142 3130.5557 3130.8328 3142.3411 3142.4670 3156.3882 3158.2016 3167.4576 3167.7300 3188.9535 3189.2812 3207.3850 3207.8066 4.7865 2.9686 4.2162 3.5075 3.5526 3.0010 3.1926 3.8843 3.3900 3.8788 3.5796 3.5350 3.4101 2.8511 3.8204 3.0678 2.1656 1.3472 1.5726 4.3190 3.6606 3.9453 3.5356 4.7368 4.1741 3.0066 3.0248 4.7840 3.4600 3.0098 4.3521 2.6585 5.1917 2.5592 4.4970 6.7505 6.7743 4.2950 3.7571 4.0686 4.2769 2.9413 1.4833 1.4452 1.9133 2.2282 1.3161 1.3128 1.9952 1.6130 1.6543 2.0704 2.2589 2.4077 3.1504 1.3549 1.3791 2.4223 1.3949 1.4898 8.3879 8.3650 2.7956 2.4457 1.9468 1.2053 1.2130 1.2577 1.2847 1.3212 1.1622 1.3798 1.3528 1.2610 1.2610 1.4429 2.2897 1.3406 1.3400 1.3891 1.2800 1.2630 1.4154 2.8447 1.9568 2.8835 2.9417 1.9918 1.2798 1.2987 3.1031 2.7017 2.0496 4.4817 3.3698 3.8316 4.1520 1.1727 1.1741 1.0903 1.0893 1.2610 1.2556 1.0517 1.0509 1.0768 1.0729 2.4547 2.5059 7.8492 7.2828 9.1220 6.3539 6.3755 1.0331 1.0331 1.1038 1.1038 1.0522 1.0515 1.0771 1.0685 1.0725 1.0800 1.0988 1.0989 1.0880 1.0881 1.0880 1.0880 1.0949 1.0946 1.0966 1.0967 1.1170 1.1170 1.1148 1.1147 0.0016 0.0017 0.0027 0.0043 0.0068 0.0098 0.0107 0.0170 0.0183 0.0292 0.0477 0.0496 0.0578 0.0542 0.0829 0.0796 0.0615 0.0459 0.0540 0.2280 0.2033 0.2688 0.2674 0.3664 0.3914 0.3060 0.3119 0.5070 0.4831 0.4244 0.6571 0.4464 0.9349 0.5155 0.9326 1.5504 1.5864 1.1817 1.1419 1.3057 1.3986 1.0017 0.5353 0.5288 0.7170 0.8594 0.5118 0.5108 0.7886 0.6635 0.6812 0.8750 0.9644 1.1089 1.6282 0.7055 0.7204 1.3217 0.7674 0.8201 4.8195 4.8185 1.6462 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