Gaussian 09 GINC-KIMIK2023 CBGUSER 000067524 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 168.14979999999997 0 1 AuxInfo=1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(1,2,3,4,5,6,7,8,9,10,11,12,13,14)/rA:42CCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12s13;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30083.inp" -scrdir="/scratch/" chk=000067524.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000067524 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 2 3 15 16 4 17 18 5 19 20 6 21 22 7 23 24 8 25 26 9 27 28 10 29 30 11 31 32 12 33 34 13 35 36 14 37 38 14 39 40 41 42 1.5301 1.5349 1.097 1.0964 1.53 1.0967 1.0925 1.5322 1.0975 1.0968 1.5349 1.0962 1.0974 1.5323 1.0944 1.0977 1.5338 1.0979 1.0959 1.5345 1.0971 1.0932 1.5314 1.0976 1.0972 1.5357 1.0968 1.0968 1.5327 1.0939 1.0976 1.5333 1.0932 1.0973 1.5359 1.0972 1.0939 1.5331 1.0977 1.0929 1.0972 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 15 1 1 1 4 4 17 1 1 1 5 5 19 2 2 2 6 6 21 3 3 3 7 7 23 4 4 4 8 8 25 5 5 5 9 9 27 6 6 6 10 10 29 7 7 7 11 11 31 8 8 8 12 12 33 9 9 9 13 13 35 10 10 10 14 14 37 11 11 11 14 14 39 12 12 12 13 13 41 1 1 1 1 1 1 2 2 2 2 2 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 13 13 13 14 14 14 14 14 14 3 15 16 15 16 16 4 17 18 17 18 18 5 19 20 19 20 20 6 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 13 35 36 35 36 36 14 37 38 37 38 38 14 39 40 39 40 40 13 41 42 41 42 42 113.6304 109.6078 109.3192 108.2101 109.5796 106.2253 112.0284 109.8239 109.1629 109.2122 109.3195 107.1705 115.8424 108.2798 108.7323 107.8552 109.4364 106.2719 112.1392 110.7279 107.9376 110.6734 108.6944 106.4439 113.829 109.1724 108.2892 111.1545 108.4535 105.5715 114.0274 107.816 111.1906 106.8682 110.492 105.9947 112.2876 108.2196 111.2553 108.674 109.7709 106.4156 116.1589 108.3125 108.6109 108.1405 109.1116 106.0422 113.7202 109.0777 109.0744 109.0348 109.1403 106.5464 113.5585 109.7203 107.6859 110.9128 108.4433 106.1941 112.6126 110.3995 108.279 110.8339 108.1377 106.3188 112.7514 108.5908 110.7422 107.8589 110.2312 106.4085 112.9153 107.9718 111.174 108.1382 110.2849 106.0463 114.9047 108.585 108.9066 108.5606 109.2409 106.297 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 3 3 3 15 15 15 16 16 16 2 2 2 15 15 15 16 16 16 1 1 1 17 17 17 18 18 18 1 1 1 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 9 9 9 35 35 35 36 36 36 10 10 10 37 37 37 38 38 38 11 11 11 39 39 39 40 40 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 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 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 2 2 2 2 2 2 2 2 2 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 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 4 17 18 4 17 18 4 17 18 5 19 20 5 19 20 5 19 20 6 21 22 6 21 22 6 21 22 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 12 33 34 12 33 34 12 33 34 13 35 36 13 35 36 13 35 36 14 37 38 14 37 38 14 37 38 14 39 40 14 39 40 14 39 40 13 41 42 13 41 42 13 41 42 12 41 42 12 41 42 12 41 42 172.9024 51.3551 -65.8707 51.7067 -69.8406 172.9337 -64.3462 174.1065 56.8808 48.3 -72.9501 171.9872 170.2744 49.0243 -66.0385 -74.3081 164.4418 49.3791 170.7418 46.5833 -69.561 -67.3602 168.4813 52.3371 49.6051 -74.5534 169.3024 62.0324 -62.8046 -177.2762 -176.4902 58.6728 -55.7988 -61.2867 173.8763 59.4047 -103.706 137.8063 22.0204 20.4828 -98.0049 146.2092 137.04 18.5523 -97.2336 -169.2466 70.8054 -45.7635 -45.4764 -165.4245 78.0066 70.1541 -49.794 -166.3629 61.7325 -60.1338 -174.88 -179.2405 58.8932 -55.853 -64.3612 173.7726 59.0264 76.0657 -45.8655 -161.8696 -164.2508 73.818 -42.1861 -48.244 -170.1752 73.8206 68.8702 -55.8771 -171.0445 -169.1726 66.0801 -49.0873 -54.2566 -179.0039 65.8287 77.1044 -47.3642 -163.3757 -160.9407 74.5908 -41.4207 -44.9238 -169.3924 74.5962 173.2131 53.7467 -62.7454 -62.6838 177.8498 61.3577 53.5579 -65.9084 177.5995 -172.9329 67.5658 -48.3646 -48.7035 -168.2047 75.8648 67.4652 -52.0361 -167.9665 68.1261 -53.6339 -168.9812 -171.9846 66.2553 -49.092 -56.1965 -177.9566 66.6961 76.3963 -161.8304 -46.317 -164.1986 -42.4252 73.0881 -48.656 73.1173 -171.3693 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 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 42 42 42 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= 9870 NPrTT= 47964 LenC2= 9385 LenP2D= 30735. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.36D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00303 0.00309 0.00325 0.00341 0.00350 0.00353 0.00422 0.00841 0.00908 0.00961 0.01675 0.01882 0.03147 0.03277 0.03322 0.03339 0.03357 0.03381 0.03469 0.03555 0.03868 0.03929 0.04069 0.04300 0.04569 0.04649 0.04713 0.04748 0.04756 0.04765 0.04769 0.04774 0.04783 0.04793 0.04874 0.05528 0.05661 0.05966 0.07298 0.08380 0.08462 0.08486 0.08500 0.08528 0.08536 0.08578 0.08580 0.08621 0.08651 0.08700 0.08728 0.08744 0.08767 0.08892 0.10112 0.12270 0.12339 0.12344 0.12363 0.12390 0.12420 0.12448 0.12551 0.12686 0.12802 0.12931 0.13853 0.14792 0.20124 0.21835 0.21869 0.21915 0.21916 0.21966 0.22298 0.23092 0.23537 0.28332 0.28482 0.28525 0.28907 0.29010 0.29041 0.29105 0.29173 0.29186 0.29227 0.29312 0.29720 0.30305 0.32215 0.33741 0.33928 0.33941 0.33950 0.33959 0.33962 0.33969 0.33987 0.33992 0.33997 0.34003 0.34016 0.34025 0.34035 0.34046 0.34050 0.34060 0.34083 0.34121 0.34203 0.34276 0.34346 0.34406 0.34430 0.34462 0.34540 0.34690 0.35409 RFO step: Lambda=-2.28413092D-08. 1 2 0.00048752 0.00000012 0.00000035 0.00000034 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 2.91986 2.93355 2.09729 2.09608 2.92462 2.09876 2.09164 2.93032 2.09720 2.09715 2.94462 2.09828 2.09490 2.92637 2.09368 2.09678 2.93497 2.09389 2.09548 2.93384 2.09574 2.09370 2.93014 2.09756 2.09835 2.93437 2.09675 2.09692 2.92580 2.09417 2.09823 2.92731 2.09507 2.09619 2.93374 2.09744 2.09413 2.93291 2.09651 2.09432 2.09740 2.09753 1.99007 1.90674 1.89898 1.89582 1.91922 1.84763 1.98372 1.91279 1.90744 1.90379 1.89966 1.85178 2.00707 1.89618 1.90038 1.89108 1.90720 1.85605 1.98223 1.90520 1.89468 1.90722 1.92332 1.84618 2.00361 1.90271 1.89970 1.90955 1.89550 1.84626 1.99420 1.91641 1.90660 1.87812 1.91509 1.84764 1.97054 1.90004 1.91796 1.91729 1.90349 1.85071 2.02647 1.88447 1.90092 1.89411 1.89566 1.85484 1.98501 1.89520 1.91571 1.91305 1.89510 1.85541 2.00136 1.90870 1.89059 1.92172 1.88662 1.84826 1.98042 1.90808 1.91186 1.91846 1.89208 1.84823 1.98178 1.89094 1.92317 1.89716 1.91615 1.84956 1.98900 1.88756 1.91830 1.90368 1.91308 1.84658 2.01045 1.88822 1.90607 1.90501 1.89309 1.85486 3.01715 0.88212 -1.14030 0.89253 -1.24250 3.01827 -1.11691 3.03125 1.00882 0.90153 -1.22070 3.04800 3.03216 0.90994 -1.10455 -1.23656 2.92440 0.90992 2.95283 0.82002 -1.18454 -1.19036 2.96001 0.95545 0.82278 -1.31003 2.96859 1.05224 -1.09667 -3.10270 -3.10595 1.02833 -0.97770 -1.09058 3.04370 1.03767 -1.81110 2.36036 0.34135 0.32059 -1.79112 2.47305 2.34209 0.23037 -1.78864 -2.96332 1.18581 -0.83404 -0.81808 -2.95214 1.31120 1.18934 -0.94472 -2.96457 1.06674 -1.06376 -3.07085 -3.08365 1.06904 -0.93805 -1.08114 3.07155 1.06446 1.33327 -0.80160 -2.82309 -2.82556 1.32276 -0.69873 -0.80413 -2.93900 1.32270 1.19786 -0.97016 -2.97684 -2.95993 1.15523 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0.00050 0.00029 0.00032 0.00028 0.00032 0.00035 0.00030 0.00031 0.00034 0.00030 -0.00030 -0.00034 -0.00034 -0.00031 -0.00035 -0.00035 -0.00019 -0.00023 -0.00023 0.00055 0.00062 0.00058 0.00053 0.00060 0.00056 0.00058 0.00065 0.00060 0.00030 0.00016 0.00010 0.00031 0.00017 0.00010 0.00034 0.00020 0.00013 -0.00076 -0.00061 -0.00063 -0.00077 -0.00063 -0.00065 -0.00072 -0.00057 -0.00060 -0.00018 -0.00011 -0.00016 -0.00004 0.00003 -0.00002 -0.00001 0.00007 0.00002 0.00042 0.00032 0.00027 0.00022 0.00012 0.00007 0.00025 0.00015 0.00010 0.00077 0.00080 0.00069 0.00070 0.00073 0.00061 0.00072 0.00075 0.00063 -0.00085 -0.00073 -0.00080 -0.00079 -0.00067 -0.00073 -0.00069 -0.00058 -0.00064 -0.00058 -0.00038 -0.00039 -0.00059 -0.00038 -0.00039 -0.00047 -0.00027 -0.00028 0.00049 0.00025 0.00028 0.00037 0.00013 0.00016 0.00041 0.00017 0.00020 2.91987 2.93358 2.09731 2.09607 2.92467 2.09876 2.09162 2.93030 2.09720 2.09720 2.94469 2.09827 2.09489 2.92639 2.09369 2.09680 2.93496 2.09388 2.09550 2.93384 2.09577 2.09367 2.93018 2.09758 2.09836 2.93438 2.09675 2.09694 2.92580 2.09416 2.09824 2.92733 2.09507 2.09620 2.93377 2.09746 2.09411 2.93291 2.09652 2.09434 2.09741 2.09756 1.99010 1.90674 1.89895 1.89576 1.91924 1.84768 1.98361 1.91285 1.90741 1.90376 1.89968 1.85187 2.00713 1.89614 1.90035 1.89113 1.90716 1.85603 1.98219 1.90521 1.89459 1.90723 1.92338 1.84624 2.00353 1.90273 1.89971 1.90956 1.89552 1.84628 1.99420 1.91639 1.90659 1.87816 1.91506 1.84766 1.97050 1.90008 1.91791 1.91723 1.90356 1.85075 2.02641 1.88456 1.90089 1.89420 1.89556 1.85487 1.98508 1.89504 1.91579 1.91299 1.89511 1.85546 2.00133 1.90868 1.89065 1.92169 1.88662 1.84829 1.98039 1.90810 1.91178 1.91854 1.89202 1.84830 1.98164 1.89100 1.92315 1.89717 1.91618 1.84964 1.98899 1.88750 1.91837 1.90362 1.91309 1.84663 2.01050 1.88806 1.90617 1.90492 1.89316 1.85489 3.01718 0.88222 -1.14033 0.89263 -1.24233 3.01830 -1.11685 3.03138 1.00883 0.90122 -1.22109 3.04767 3.03182 0.90952 -1.10491 -1.23687 2.92402 0.90959 2.95327 0.82046 -1.18413 -1.18994 2.96044 0.95584 0.82331 -1.30950 2.96909 1.05253 -1.09635 -3.10242 -3.10563 1.02867 -0.97740 -1.09027 3.04403 1.03796 -1.81140 2.36002 0.34101 0.32028 -1.79148 2.47270 2.34190 0.23014 -1.78887 -2.96277 1.18642 -0.83346 -0.81755 -2.95154 1.31175 1.18992 -0.94408 -2.96396 1.06704 -1.06360 -3.07076 -3.08335 1.06920 -0.93796 -1.08080 3.07175 1.06459 1.33251 -0.80221 -2.82372 -2.82633 1.32214 -0.69937 -0.80485 -2.93957 1.32211 1.19768 -0.97027 -2.97700 -2.95997 1.15526 -0.85146 -0.95050 -3.11845 1.15801 1.35215 -0.79617 -2.81423 -2.80624 1.32862 -0.68944 -0.78623 -2.93455 1.33057 3.00819 0.89882 -1.11747 -1.11397 3.05985 1.04356 0.89746 -1.21191 3.05498 -2.98893 1.17439 -0.83377 -0.84636 -2.96621 1.30880 1.16641 -0.95345 -2.96162 1.20650 -0.92990 -2.94172 -2.97080 1.17599 -0.83583 -0.95483 -3.09123 1.18014 1.32045 -2.83540 -0.82149 -2.85184 -0.72451 1.28941 -0.83756 1.28977 -2.97950 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000005 0.002203 0.000488 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.626376e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 2 3 15 16 4 17 18 5 19 20 6 21 22 7 23 24 8 25 26 9 27 28 10 29 30 11 31 32 12 33 34 13 35 36 14 37 38 14 39 40 41 42 1.5451 1.5524 1.1098 1.1092 1.5476 1.1106 1.1069 1.5507 1.1098 1.1098 1.5582 1.1104 1.1086 1.5486 1.1079 1.1096 1.5531 1.108 1.1089 1.5525 1.109 1.1079 1.5506 1.11 1.1104 1.5528 1.1095 1.1096 1.5483 1.1082 1.1103 1.5491 1.1087 1.1093 1.5525 1.1099 1.1082 1.552 1.1094 1.1083 1.1099 1.11 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 15 1 1 1 4 4 17 1 1 1 5 5 19 2 2 2 6 6 21 3 3 3 7 7 23 4 4 4 8 8 25 5 5 5 9 9 27 6 6 6 10 10 29 7 7 7 11 11 31 8 8 8 12 12 33 9 9 9 13 13 35 10 10 10 14 14 37 11 11 11 14 14 39 12 12 12 13 13 41 1 1 1 1 1 1 2 2 2 2 2 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 13 13 13 14 14 14 14 14 14 3 15 16 15 16 16 4 17 18 17 18 18 5 19 20 19 20 20 6 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 13 35 36 35 36 36 14 37 38 37 38 38 14 39 40 39 40 40 13 41 42 41 42 42 114.0228 109.2481 108.8035 108.6223 109.963 105.8617 113.6587 109.5951 109.288 109.079 108.8424 106.099 114.9967 108.6433 108.8836 108.3506 109.2743 106.3436 113.5736 109.16 108.5571 109.2754 110.1981 105.7784 114.7982 109.0172 108.8448 109.4091 108.6041 105.7828 114.259 109.8023 109.2404 107.6081 109.7264 105.8619 112.9035 108.8644 109.8911 109.8527 109.0618 106.0381 116.1084 107.972 108.9149 108.5246 108.6132 106.2744 113.7327 108.5867 109.7619 109.6096 108.5812 106.3069 114.6694 109.3604 108.3231 110.1062 108.0955 105.8975 113.4696 109.325 109.5413 109.9199 108.4079 105.896 113.5477 108.343 110.1895 108.6994 109.7875 105.9723 113.9614 108.1493 109.9107 109.0726 109.6116 105.801 115.1904 108.187 109.2097 109.149 108.4661 106.2755 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 3 3 3 15 15 15 16 16 16 2 2 2 15 15 15 16 16 16 1 1 1 17 17 17 18 18 18 1 1 1 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 9 9 9 35 35 35 36 36 36 10 10 10 37 37 37 38 38 38 11 11 11 39 39 39 40 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 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 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 2 2 2 2 2 2 2 2 2 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 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 4 17 18 4 17 18 4 17 18 5 19 20 5 19 20 5 19 20 6 21 22 6 21 22 6 21 22 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 12 33 34 12 33 34 12 33 34 13 35 36 13 35 36 13 35 36 14 37 38 14 37 38 14 37 38 14 39 40 14 39 40 14 39 40 13 41 42 13 41 42 13 41 42 12 41 42 12 41 42 12 41 172.8698 50.5418 -65.3345 51.1382 -71.1898 172.9339 -63.9944 173.6776 57.8013 51.6537 -69.9408 174.6376 173.7302 52.1357 -63.2859 -70.8495 167.556 52.1343 169.185 46.9838 -67.8693 -68.2024 169.5963 54.7433 47.142 -75.0592 170.0878 60.2889 -62.8343 -177.7714 -177.9579 58.9189 -56.0182 -62.4859 174.3909 59.4539 -103.7687 135.2389 19.5581 18.3686 -102.6239 141.6953 134.1918 13.1994 -102.4814 -169.7855 67.9416 -47.787 -46.8725 -169.1453 75.1261 68.1442 -54.1287 -169.8573 61.1194 -60.949 -175.9469 -176.6803 61.2513 -53.7466 -61.9445 175.987 60.9892 76.3906 -45.9284 -161.7511 -161.8924 75.7886 -40.0341 -46.0731 -168.3921 75.7852 68.6322 -55.5862 -170.5602 -169.5918 66.1898 -48.7841 -54.4593 -178.6777 66.3484 77.4488 -45.6355 -161.2588 -160.7982 76.1175 -39.5058 -45.0618 -168.1461 76.2305 172.3123 51.4527 -64.0656 -63.8656 175.2748 59.7565 51.3795 -69.4802 175.0015 -171.2043 67.33 -47.7261 -48.4476 -169.9133 75.0306 66.8702 -54.5956 -169.6516 69.1603 -53.2577 -168.5259 -170.1806 67.4014 -47.8669 -54.6808 -177.0987 67.633 75.6279 -162.4711 -47.0839 -163.4195 -41.5185 73.8687 -48.0122 73.8888 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.14979999999997 AuxInfo=1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(1,2,3,4,5,6,7,8,9,10,11,12,13,14)/rA:42CCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12s13;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.530057 0.000000 1.534867 2.565067 0.000000 2.537334 1.530009 3.916743 0.000000 2.598764 3.037235 1.532178 4.521841 0.000000 3.899836 2.543038 5.107469 1.534939 5.391079 0.000000 3.164009 3.620140 2.567627 4.881739 1.532341 5.690029 0.000000 4.734021 3.521079 5.954569 2.574090 6.027048 1.533835 5.945813 0.000000 4.494016 4.563322 3.919423 5.777574 2.546854 6.252887 1.534538 6.304349 0.000000 4.608563 3.566901 5.618831 3.171902 5.382543 2.601735 4.985084 1.531421 5.128101 0.000000 4.747893 4.310883 4.526624 5.337622 3.240159 5.442588 2.570803 5.344157 1.535671 4.125033 0.000000 5.071869 3.897681 5.745426 3.962266 5.156221 3.229331 4.837564 2.563367 4.590391 1.532732 3.274246 0.000000 5.029277 4.516715 5.217622 5.159609 4.216877 5.135676 3.257443 4.629045 2.553413 3.187998 1.533279 2.586969 0.000000 5.707601 4.816390 6.126249 5.145355 5.243444 4.668644 4.568038 3.927648 3.921602 2.555193 2.555747 1.535881 1.533086 0.000000 1.096995 2.161247 2.147454 2.715508 3.507109 4.197672 4.183964 5.185668 5.562714 5.325240 5.837981 5.926609 6.088480 6.690828 0.000000 1.096445 2.157147 2.164704 2.809965 2.967142 4.163181 2.981755 4.671162 4.347827 4.355691 4.681786 5.014683 4.700331 5.491005 1.754351 0.000000 2.163788 1.096706 2.750660 2.155928 3.190982 2.838676 4.138160 4.076907 4.972805 4.282948 4.673852 4.342222 5.133162 5.332197 2.559465 3.063946 0.000000 2.152215 1.092495 2.850503 2.154176 2.755731 2.699055 3.042113 3.296219 3.716910 2.927122 3.276156 3.009605 3.455168 3.776661 3.056566 2.457149 1.761742 0.000000 2.148748 2.899393 1.097522 4.229443 2.140868 5.355921 3.488302 6.415010 4.682232 6.262799 5.193219 6.296303 6.024914 6.807713 2.384254 3.045402 2.667870 3.370120 0.000000 2.154099 3.489931 1.096827 4.688612 2.160794 5.995442 2.823651 6.761555 4.284500 6.367720 5.163930 6.603485 5.796930 6.858846 2.501640 2.414931 3.784304 3.782250 1.755614 0.000000 2.696898 2.174775 4.189439 1.096153 4.823834 2.178438 4.888407 2.609029 5.846082 3.028104 5.504538 4.145065 5.087303 5.172531 2.871282 2.532720 3.065527 2.597426 4.710044 4.772249 0.000000 2.833761 2.139952 4.193942 1.097389 5.068427 2.154085 5.628877 3.388331 6.644951 4.212797 6.303481 4.993919 6.226267 6.222821 2.578232 3.279722 2.410213 3.039509 4.293754 4.900257 1.756941 0.000000 2.868498 2.731004 2.155579 4.227132 1.094358 4.835380 2.180835 5.527114 2.705886 4.951083 2.878160 4.510634 3.961852 4.732996 3.788690 3.407969 2.657056 2.309067 2.449756 3.058823 4.721759 4.819209 0.000000 3.514422 4.039837 2.146637 5.549095 1.097683 6.405657 2.148911 7.087077 2.856010 6.425137 3.780489 6.076761 4.958644 6.045427 4.281352 3.921640 4.020298 3.805839 2.419014 2.466499 5.889532 6.014404 1.745698 0.000000 4.622809 3.359422 5.881594 2.143007 6.318339 1.097850 6.715691 2.129595 7.330925 3.502817 6.523939 4.171288 6.214074 5.658293 4.695520 4.943915 3.482595 3.713513 6.007164 6.746310 2.746008 2.247839 5.761271 7.304159 0.000000 4.094346 2.579933 5.040175 2.184758 5.120247 1.095913 5.567045 2.174994 5.964405 2.905836 5.042569 2.974771 4.966870 4.428363 4.507429 4.534807 2.532187 2.565512 5.170000 6.037213 3.034988 2.757421 4.380670 6.054411 1.751957 0.000000 3.648536 4.434877 2.883037 5.654414 2.145464 6.606924 1.097125 6.853686 2.153276 5.889385 3.483919 5.855521 4.081501 5.493457 4.533336 3.332544 4.974457 4.005750 3.819284 2.707320 5.547283 6.319261 3.056252 2.389601 7.603192 6.564753 0.000000 2.764097 3.155930 2.738725 4.179993 2.181207 5.010796 1.093182 5.125295 2.164424 4.155366 2.733021 4.281188 2.898534 4.126719 3.798440 2.300011 3.919875 2.562366 3.767562 3.033456 4.014606 5.001928 2.654528 3.060174 6.038430 5.062231 1.754027 0.000000 4.997013 4.011729 6.360772 2.804418 6.607489 2.148334 6.439292 1.097610 6.936245 2.143989 6.111422 3.481345 5.264201 4.681555 5.307679 4.780972 4.691735 3.948734 6.875661 7.050899 2.475467 3.464884 6.248598 7.695325 2.426191 3.063445 7.243203 5.511578 0.000000 5.729063 4.411330 6.885602 3.499347 6.862988 2.151885 6.813504 1.097179 7.007934 2.156225 5.881937 2.759226 5.154613 4.159979 6.171478 5.735313 4.796660 4.140479 7.274480 7.747504 3.660347 4.192794 6.248418 7.887838 2.410356 2.485668 7.770217 6.052263 1.753323 0.000000 5.039806 5.139516 4.175256 6.481166 2.675715 6.950177 2.158220 7.141562 1.096771 6.039993 2.158662 5.349297 3.466601 4.701877 6.060643 5.064484 5.351089 4.369146 4.752832 4.518617 6.672342 7.272369 2.791191 2.564159 8.001200 6.536296 2.567309 3.058485 7.841344 7.798010 0.000000 5.216271 5.394872 4.714327 6.490758 3.464037 6.974294 2.158193 6.837585 1.096792 5.530775 2.160035 5.087789 2.678540 4.167187 6.268698 4.870306 5.925029 4.539085 5.569867 4.899768 6.402366 7.396962 3.767192 3.714242 8.065097 6.783949 2.365332 2.580412 7.378043 7.546284 1.758133 0.000000 3.783603 3.022270 4.801185 2.822916 4.645600 2.829263 4.145076 2.161542 4.504030 1.093856 3.785943 2.177772 2.902577 2.838659 4.547385 3.377981 3.924469 2.395604 5.556486 5.448972 2.477659 3.898056 4.403152 5.713173 3.812299 3.234794 4.968800 3.217019 2.510979 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0.000000 4.673030 3.636090 5.703569 3.211812 5.454675 2.633627 5.049175 1.550562 5.205401 0.000000 4.814399 4.420187 4.602100 5.435262 3.290966 5.559380 2.600393 5.446695 1.552803 4.199186 0.000000 5.128637 3.970351 5.816000 4.012349 5.213126 3.284908 4.883841 2.608713 4.648619 1.548268 3.326655 0.000000 5.112623 4.632845 5.316936 5.257556 4.287325 5.240947 3.312233 4.718539 2.593600 3.253717 1.549067 2.621079 0.000000 5.781920 4.915033 6.217525 5.219593 5.314990 4.746015 4.627214 3.989179 3.982546 2.593813 2.600232 1.552471 1.552032 0.000000 1.109837 2.179395 2.177592 2.766712 3.547372 4.278472 4.214455 5.265113 5.622268 5.389405 5.920926 5.995903 6.178882 6.774472 0.000000 1.109200 2.173144 2.194520 2.859333 2.964763 4.226206 2.968896 4.732205 4.353959 4.393795 4.703801 5.037640 4.742081 5.526391 1.770589 0.000000 2.184463 1.110615 2.778453 2.179987 3.261942 2.906633 4.221406 4.163494 5.094558 4.372191 4.814708 4.443383 5.274907 5.459483 2.588400 3.091476 0.000000 2.177693 1.106850 2.886324 2.174123 2.796683 2.737539 3.110680 3.360169 3.808658 2.996291 3.372978 3.061571 3.571013 3.864958 3.089487 2.483925 1.772100 0.000000 2.177833 2.917461 1.109793 4.283349 2.172505 5.431228 3.541993 6.500493 4.751494 6.337903 5.269311 6.357219 6.120970 6.891555 2.443118 3.091736 2.668572 3.379642 0.000000 2.180951 3.535473 1.109764 4.766092 2.184538 6.098611 2.880942 6.876865 4.354695 6.474988 5.251046 6.694343 5.915861 6.971305 2.519979 2.467946 3.818075 3.845013 1.776614 0.000000 2.736660 2.180853 4.242589 1.110364 4.858214 2.191641 4.909563 2.618195 5.881137 3.019253 5.544331 4.144353 5.126438 5.189962 2.916256 2.565169 3.089245 2.604176 4.766292 4.845877 0.000000 2.887844 2.171674 4.267381 1.108574 5.157733 2.202237 5.704635 3.434092 6.752141 4.259945 6.427499 5.071153 6.339347 6.318131 2.628392 3.324020 2.460892 3.077162 4.371625 4.973182 1.769537 0.000000 2.885111 2.772047 2.179838 4.274927 1.107929 4.907115 2.183085 5.589818 2.729315 4.987599 2.904536 4.532873 3.995862 4.767638 3.840891 3.394955 2.733222 2.306418 2.485960 3.093202 4.732604 4.908458 0.000000 3.551660 4.101467 2.178807 5.627679 1.109570 6.506489 2.173831 7.185002 2.883613 6.501521 3.816312 6.131473 5.020883 6.111368 4.344361 3.943584 4.094474 3.848171 2.465033 2.501857 5.940943 6.121269 1.768442 0.000000 4.723924 3.422643 5.984910 2.196740 6.422013 1.108038 6.818933 2.163587 7.451620 3.549422 6.644067 4.227785 6.326738 5.737017 4.808691 5.044429 3.541774 3.756035 6.093369 6.867457 2.820226 2.328697 5.840059 7.414181 0.000000 4.135019 2.602718 5.089457 2.190087 5.173908 1.108881 5.613950 2.191895 6.036213 2.910653 5.119702 2.998283 5.030034 4.471467 4.570612 4.557579 2.582312 2.544178 5.208365 6.101161 3.026841 2.822906 4.415200 6.113576 1.768901 0.000000 3.642875 4.476830 2.917919 5.694139 2.176821 6.675879 1.109019 6.914631 2.193101 5.934810 3.528573 5.897416 4.135307 5.553161 4.526363 3.285107 5.043567 4.064998 3.880523 2.750065 5.538418 6.361571 3.086167 2.454904 7.689472 6.602357 0.000000 2.769199 3.179053 2.780562 4.204690 2.189309 5.049357 1.107938 5.162007 2.182058 4.176308 2.738617 4.279533 2.930996 4.148119 3.808725 2.275454 3.960482 2.595368 3.810939 3.111777 3.999959 5.032171 2.622886 3.089395 6.097725 5.054555 1.770984 0.000000 5.081022 4.082727 6.463374 2.847221 6.703624 2.169814 6.526385 1.109982 7.040341 2.174839 6.218201 3.535489 5.360530 4.750805 5.383603 4.851995 4.775168 4.025156 6.969967 7.172509 2.498641 3.493136 6.317179 7.800887 2.476685 3.091186 7.300030 5.558315 0.000000 5.820767 4.493240 6.991018 3.552184 6.962921 2.182491 6.903774 1.110399 7.114245 2.176306 5.986382 2.806110 5.239827 4.216516 6.269063 5.807075 4.896480 4.206397 7.367919 7.871955 3.688807 4.262318 6.319462 7.991731 2.441597 2.522186 7.842532 6.093988 1.776470 0.000000 5.090318 5.239521 4.229273 6.580945 2.710768 7.077648 2.177050 7.259442 1.109550 6.132764 2.190605 5.425603 3.518352 4.779714 6.127575 5.076220 5.479862 4.459342 4.817061 4.573384 6.720753 7.396481 2.828997 2.579006 8.134298 6.626087 2.620434 3.082871 7.961289 7.922598 0.000000 5.274059 5.498511 4.791100 6.586625 3.515347 7.090927 2.192393 6.941869 1.109641 5.612487 2.177290 5.150378 2.716827 4.230250 6.330894 4.885502 6.055735 4.648435 5.656040 4.987370 6.441681 7.503845 3.803134 3.759869 8.193295 6.861176 2.412567 2.625278 7.484051 7.654637 1.775895 0.000000 3.826937 3.072319 4.869808 2.847680 4.700321 2.856109 4.194432 2.184399 4.568421 1.108189 3.849988 2.191996 2.970455 2.881561 4.584976 3.395530 3.993178 2.460313 5.617785 5.541495 2.447052 3.921714 4.421998 5.775809 3.862890 3.229076 4.994616 3.227743 2.543212 3.092561 5.553269 4.945762 0.000000 5.573345 4.669504 6.619464 4.143467 6.330400 3.553687 5.719367 2.172458 5.762351 1.110336 4.754412 2.167461 3.522797 2.753428 6.269353 5.137162 5.460920 4.034536 7.330009 7.305586 3.750183 5.143762 5.937861 7.366048 4.328650 3.929186 6.521239 4.797997 2.414448 2.531622 6.749690 5.982808 1.770599 0.000000 4.269787 3.649718 4.108694 4.724731 2.907225 4.792398 2.740393 4.915540 2.186262 3.901884 1.108665 2.964666 2.190662 2.770491 5.341062 4.385040 3.880280 2.617612 4.618074 4.936972 5.028018 5.668544 2.202037 3.526065 5.840283 4.226213 3.813145 2.842957 5.779819 5.436141 2.629793 3.085844 3.632807 4.668234 0.000000 5.847941 5.379410 5.520774 6.389888 4.107452 6.355335 3.524529 6.197249 2.189503 4.944500 1.109257 3.825423 2.171469 2.888895 6.948196 5.797131 5.646281 4.325786 6.088249 6.171987 6.563097 7.379615 3.634849 4.423752 7.408452 5.798148 4.359751 3.810011 7.037642 6.590835 2.402450 2.619599 4.766758 5.420459 1.770099 0.000000 6.050391 4.759535 6.768433 4.617773 6.184087 3.553746 5.950061 2.778653 5.630970 2.170406 4.212507 1.109919 3.547782 2.178752 6.848721 6.033610 5.089197 3.948860 7.213352 7.695407 4.839406 5.594897 5.408188 7.066078 4.294422 3.180996 6.982067 5.381669 3.742777 2.517066 6.331037 6.133151 3.093503 2.544175 3.807185 4.511056 0.000000 4.528630 3.283939 5.073563 3.619099 4.458253 3.015550 4.416588 2.903599 4.270120 2.193048 3.004018 1.108167 2.839940 2.191580 5.408504 4.651824 3.564888 2.356525 5.490478 6.036998 4.002194 4.625770 3.647803 5.336251 3.993754 2.441413 5.495090 3.968416 3.926133 3.203789 4.910584 4.981114 2.533427 3.092103 2.308145 3.540230 1.771120 0.000000 5.999837 5.667476 6.114491 6.277586 5.013574 6.282675 3.827762 5.632644 2.880655 4.107078 2.168197 3.539598 1.109423 2.182869 7.065094 5.518179 6.340836 4.630381 6.975153 6.585195 6.044008 7.357801 4.855694 5.628096 7.359125 6.114754 4.444300 3.542100 6.186586 6.112770 3.748540 2.574167 3.827250 4.133746 3.086306 2.444013 4.347784 3.892471 0.000000 4.402360 4.088657 4.798020 4.611391 4.022303 4.817817 2.949125 4.299595 2.755792 2.866047 2.190247 2.789680 1.108267 2.188998 5.422177 3.866342 4.907066 3.142999 5.703175 5.312678 4.308089 5.674560 3.917152 4.890507 5.906475 4.817912 3.686852 2.247832 4.772191 5.007904 3.826769 2.849442 2.258701 3.146322 2.630703 3.087885 3.841023 3.029576 1.768807 0.000000 6.504171 5.685947 7.063774 5.775350 6.235244 5.239608 5.394063 4.190682 4.770252 2.770073 3.523045 2.172017 2.184214 1.109898 7.453483 6.109444 6.330862 4.696920 7.805341 7.748399 5.580110 6.873912 5.778075 7.059758 6.165814 5.135135 6.220290 4.800925 4.776319 4.329309 5.635380 4.809412 3.157587 2.465659 3.836957 3.766873 2.539489 3.092998 2.396790 2.610948 0.000000 6.513051 5.583789 6.777682 6.003283 5.720312 5.415868 5.144881 4.771295 4.245351 3.530094 2.738116 2.185436 2.175345 1.109963 7.528778 6.375893 5.957883 4.510037 7.355071 7.577250 6.112908 7.073883 5.057729 6.382239 6.359713 4.948527 6.096395 4.868722 5.633502 4.825777 4.836767 4.529142 3.914667 3.717652 2.894939 2.593053 2.427822 2.571221 2.594173 3.089671 1.776067 0.000000 0.6388342 0.5231572 0.3109051 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= 196 196 196 196 196 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 9870 NPrTT= 47964 LenC2= 9358 LenP2D= 30517. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.54D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 196 196 196 196 196 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -549.048235480440 -549.175886641766 -0.127651161326 -549.488588852138 -0.312702210372 -549.490430083054 -0.001841230916 -549.491402410057 -0.000972327003 -549.491431420323 -0.000029010266 -549.491432782015 -0.000001361692 -549.491364630454 0.000068151561 -549.491364995268 -0.000000364813 -549.491364991315 0.000000003953 -549.491365009658 -0.000000018343 -549.491365009955 -0.000000000297 -549.491365009958 -0.000000000003 -549.491365010 13 5.471098848731e+02 -3.251831344102e+03 1.166030303178e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329293. IVT= 136234 IEndB= 136234 NGot= 939524096 MDV= 753017392 LenX= 753017392 LenY= 752978535 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.10916680e-03 -1.10945697e-02 4.49285942e-03 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003555850 -0.002648147 0.002672192 0.001747828 0.004336017 -0.009267697 0.001221127 0.003645769 0.002532281 0.001657037 0.001122459 0.010303918 0.000753668 0.002982753 -0.003995536 -0.009391242 0.003712623 -0.004726910 0.005504793 -0.002138941 0.004446605 -0.000756488 0.000354466 -0.000800083 -0.001473058 0.001223505 0.000459645 -0.003793035 -0.000424957 0.004429177 0.004172661 -0.004090903 -0.005810427 -0.000058118 -0.004001142 -0.004827605 -0.000231414 -0.005303734 0.005677046 -0.001328316 0.001267820 -0.000923969 -0.002130458 0.007526641 -0.001583812 -0.001817427 -0.003138852 -0.007332998 0.000742172 0.001710833 0.007942524 0.000731901 -0.008356795 0.001429910 0.001197329 0.005631656 0.005986321 0.006206849 0.002356828 -0.005168549 -0.000197517 -0.002206760 -0.007559750 0.000088461 0.007811595 -0.001438983 -0.005879752 -0.003529617 0.005029653 0.006896421 -0.000721431 0.003260626 -0.006537523 0.002799315 0.003854005 0.004287828 -0.002144910 0.005946572 0.004891606 0.002612946 -0.005935957 -0.007539075 0.001350110 -0.004185260 -0.003435261 0.004232816 -0.006064071 -0.006248141 -0.004480257 0.003737818 0.006978884 0.000546113 0.004546612 0.001716741 -0.006627655 -0.004923631 0.006874051 0.003295666 -0.003878527 -0.002308070 -0.005805658 -0.005359723 -0.003181778 0.006793664 0.005221268 -0.000329201 -0.005980638 0.005387693 -0.006908925 -0.000842931 0.004409327 0.004394128 0.004922278 0.005482020 0.003872493 -0.005116103 -0.004511174 -0.000625585 0.006879435 -0.005667804 -0.005762717 -0.004043759 -0.004561271 0.002441272 -0.005512118 0.005768524 0.010303918 0.004547504 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -549.498484704401 -549.498493194851 -0.000008490451 -549.498493176072 0.000000018779 -549.498493224632 -0.000000048560 -549.498493225240 -0.000000000608 -549.498493225264 -0.000000000024 -549.498493225273 -0.000000000008 -549.498493225 7 5.462479537497e+02 -3.224627569633e+03 1.152938541527e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329293. IVT= 136234 IEndB= 136234 NGot= 939524096 MDV= 753017392 LenX= 753017392 LenY= 752978535 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 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0.85697 0.90681 0.88693 0.05695 0.17731 0.17121 1.17431 0.81420 0.72468 0.61960 0.85875 0.90864 0.88571 0.04655 0.20644 0.17069 1.17432 0.81422 0.72252 0.63727 0.87170 0.87109 0.90228 0.12636 0.11856 0.16882 1.17431 0.81421 0.72301 0.63328 0.85633 0.89961 0.89293 0.05802 0.17682 0.15874 1.17431 0.81425 0.72351 0.62704 0.91383 0.85833 0.87947 0.17107 0.05984 0.16650 1.17431 0.81424 0.72263 0.64199 0.88834 0.87470 0.88473 0.10495 0.11659 0.16996 1.17430 0.81424 0.72381 0.62528 0.91746 0.85562 0.87898 0.20694 0.05173 0.15036 1.17434 0.81422 0.72456 0.63448 0.87880 0.86839 0.89446 0.17063 0.09479 0.16668 1.17432 0.81422 0.72305 0.64251 0.87662 0.86969 0.90085 0.13134 0.08739 0.15112 1.17431 0.81425 0.72383 0.61742 0.89315 0.88179 0.87671 0.14432 0.09719 0.14580 1.17431 0.81424 0.72435 0.62243 0.86215 0.90892 0.87813 0.07624 0.18346 0.15526 1.17431 0.81424 0.72384 0.62240 0.89896 0.87347 0.87820 0.15214 0.10090 0.14806 1.17431 0.81424 0.72403 0.62212 0.86031 0.91118 0.87907 0.06920 0.17489 0.16062 1.17432 0.81421 0.72276 0.64271 0.86814 0.87497 0.90282 0.07769 0.14709 0.15734 0.51407 0.29693 0.51497 0.28743 0.51411 0.28245 0.51820 0.26430 0.51439 0.29006 0.51429 0.29249 0.51387 0.29585 0.51564 0.28431 0.51719 0.27784 0.51484 0.29151 0.51585 0.29012 0.51522 0.27989 0.51488 0.28598 0.51678 0.28170 0.51468 0.28720 0.51415 0.29588 0.51425 0.29671 0.51408 0.29809 0.51673 0.27847 0.51421 0.29902 0.51588 0.29059 0.51498 0.28566 0.51420 0.29499 0.51598 0.28652 0.51498 0.28994 0.51610 0.28476 0.51408 0.29829 0.51409 0.29646 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 C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.391245 -0.409571 -0.407145 -0.387265 -0.388162 -0.392456 -0.398733 -0.421324 -0.371105 -0.368774 -0.399494 -0.386519 -0.389974 -0.382061 0.188994 0.197595 0.203441 0.217502 0.195559 0.193213 0.190279 0.200047 0.204963 0.193654 0.194024 0.204882 0.199140 0.201518 0.198118 0.189970 0.189044 0.187829 0.204805 0.186768 0.193526 0.199363 0.190806 0.197502 0.195073 0.199136 0.187627 0.189448 0.00000 -3.45247913e-03 -9.98012636e-03 2.51141056e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0088 -0.0254 0.0064 0.0276 -91.6955 -91.5001 -91.9375 0.0719 0.0268 0.2793 0.0155 0.2110 -0.2264 0.0719 0.0268 0.2793 0.8513 0.2301 -0.2982 -0.9517 -0.5468 -0.4421 0.4014 -0.4745 1.4734 -0.2603 -2667.9694 -2168.6582 -331.3857 9.3867 -5.5823 -7.7314 5.8315 0.7513 -1.2886 -809.8711 -497.8668 -416.6146 -1.8350 -0.0627 3.1416 0 -549.4984932 3.797E-9 1.001E-5 0.0115176,0.1568401,-0.1683577,0.053464,0.0199365,0.2076655 C01 [X(C14H28)] -0.0034525 -0.0099801 0.0025114 @ -0.000010188 0.000000331 -0.000017740 0.000012049 -0.000022077 0.000029307 -0.000005831 -0.000018429 0.000015195 -0.000014291 0.000028224 -0.000018760 -0.000000332 0.000011985 0.000009330 -0.000019984 -0.000017676 0.000012038 -0.000002835 0.000001558 -0.000013721 0.000000635 0.000026540 -0.000004727 -0.000011165 -0.000004832 -0.000019279 0.000010973 -0.000017077 -0.000003582 0.000003807 0.000004242 0.000017687 -0.000016613 0.000009452 0.000020541 -0.000005242 -0.000003294 -0.000018071 0.000024703 0.000000210 0.000008006 -0.000001523 0.000009742 0.000001626 -0.000005959 -0.000000003 0.000007747 -0.000003782 -0.000001026 0.000001920 0.000003973 0.000008747 -0.000007374 -0.000002219 0.000004016 -0.000010358 0.000008526 0.000005043 -0.000019299 -0.000003669 -0.000005299 0.000004313 0.000010326 -0.000003914 0.000004921 -0.000002553 -0.000005789 -0.000003455 0.000001793 0.000004050 -0.000006680 0.000008028 -0.000002301 0.000007244 0.000009202 -0.000007136 0.000010463 0.000006422 -0.000005794 -0.000009567 0.000007095 0.000009798 0.000004014 -0.000005759 -0.000001700 0.000004761 0.000004277 -0.000007786 0.000014314 0.000001422 0.000011928 -0.000004458 -0.000002598 -0.000008312 -0.000013203 -0.000001051 -0.000003891 0.000004632 -0.000002203 -0.000004023 0.000005753 0.000005192 0.000007149 -0.000005218 0.000007241 -0.000001881 -0.000006799 0.000000718 -0.000007921 0.000003896 -0.000001768 -0.000000400 -0.000003711 0.000000164 -0.000001666 -0.000002387 -0.000008069 0.000011431 -0.000003913 -0.000004637 0.000007859 -0.000003282 0.000005723 -0.000010082 0.000007875 168.14979999999997 AuxInfo=1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(1,2,3,4,5,6,7,8,9,10,11,12,13,14)/rA:42CCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12s13;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000067524 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C14H28)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 168.14979999999997 0 1 AuxInfo=1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(1,2,3,4,5,6,7,8,9,10,11,12,13,14)/rA:42CCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12s13;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-514.inp" -scrdir="/scratch/" chk=000067524-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 000067524 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000038 0.000015 0.009909 0.003166 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.704509e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 975.9426207597 196 448 196 56 56 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 42 42 42 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 0 168.14979999999997 AuxInfo=1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(1,2,3,4,5,6,7,8,9,10,11,12,13,14)/rA:42CCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12s13;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.545121 0.000000 1.552367 2.598111 0.000000 2.588784 1.547644 3.979751 0.000000 2.617018 3.090689 1.550660 4.588343 0.000000 3.975208 2.598496 5.195717 1.558228 5.484358 0.000000 3.186333 3.682872 2.610925 4.946926 1.548567 5.778507 0.000000 4.813475 3.591522 6.050882 2.613221 6.118554 1.553121 6.029148 0.000000 4.542029 4.657349 3.980828 5.866427 2.584513 6.364810 1.552522 6.405652 0.000000 4.673030 3.636090 5.703569 3.211812 5.454675 2.633626 5.049175 1.550562 5.205400 0.000000 4.814399 4.420187 4.602101 5.435262 3.290967 5.559380 2.600394 5.446694 1.552803 4.199186 0.000000 5.128636 3.970350 5.816000 4.012348 5.213125 3.284907 4.883841 2.608712 4.648618 1.548267 3.326654 0.000000 5.112623 4.632846 5.316936 5.257557 4.287325 5.240947 3.312234 4.718539 2.593600 3.253717 1.549066 2.621078 0.000000 5.781920 4.915033 6.217525 5.219593 5.314990 4.746015 4.627214 3.989179 3.982545 2.593813 2.600232 1.552471 1.552031 0.000000 1.109837 2.179394 2.177591 2.766711 3.547371 4.278472 4.214454 5.265113 5.622267 5.389404 5.920926 5.995902 6.178882 6.774472 0.000000 1.109201 2.173144 2.194520 2.859334 2.964763 4.226207 2.968896 4.732205 4.353959 4.393794 4.703801 5.037640 4.742081 5.526391 1.770589 0.000000 2.184462 1.110614 2.778452 2.179987 3.261941 2.906634 4.221405 4.163494 5.094557 4.372191 4.814708 4.443382 5.274907 5.459482 2.588400 3.091475 0.000000 2.177692 1.106850 2.886324 2.174123 2.796683 2.737539 3.110679 3.360169 3.808657 2.996291 3.372978 3.061571 3.571013 3.864958 3.089486 2.483925 1.772099 0.000000 2.177834 2.917461 1.109793 4.283350 2.172505 5.431229 3.541993 6.500492 4.751494 6.337903 5.269311 6.357218 6.120970 6.891555 2.443119 3.091737 2.668571 3.379642 0.000000 2.180952 3.535473 1.109764 4.766092 2.184538 6.098612 2.880942 6.876865 4.354695 6.474988 5.251046 6.694343 5.915862 6.971306 2.519979 2.467947 3.818075 3.845013 1.776614 0.000000 2.736659 2.180853 4.242588 1.110364 4.858214 2.191641 4.909563 2.618195 5.881136 3.019253 5.544331 4.144353 5.126438 5.189962 2.916256 2.565168 3.089245 2.604176 4.766292 4.845877 0.000000 2.887843 2.171673 4.267381 1.108574 5.157732 2.202237 5.704635 3.434092 6.752140 4.259944 6.427499 5.071152 6.339347 6.318131 2.628392 3.324021 2.460892 3.077162 4.371626 4.973182 1.769537 0.000000 2.885111 2.772047 2.179838 4.274928 1.107929 4.907115 2.183085 5.589818 2.729314 4.987599 2.904536 4.532873 3.995862 4.767637 3.840890 3.394955 2.733222 2.306418 2.485960 3.093202 4.732604 4.908458 0.000000 3.551660 4.101468 2.178807 5.627680 1.109571 6.506489 2.173831 7.185002 2.883613 6.501522 3.816312 6.131473 5.020884 6.111368 4.344361 3.943584 4.094473 3.848171 2.465033 2.501857 5.940943 6.121269 1.768442 0.000000 4.723923 3.422643 5.984909 2.196739 6.422012 1.108038 6.818932 2.163587 7.451619 3.549421 6.644066 4.227784 6.326738 5.737017 4.808690 5.044428 3.541774 3.756035 6.093369 6.867457 2.820226 2.328696 5.840059 7.414181 0.000000 4.135018 2.602718 5.089456 2.190087 5.173907 1.108881 5.613949 2.191895 6.036212 2.910652 5.119701 2.998282 5.030033 4.471466 4.570611 4.557579 2.582312 2.544178 5.208364 6.101160 3.026842 2.822906 4.415200 6.113576 1.768902 0.000000 3.642876 4.476830 2.917919 5.694139 2.176821 6.675879 1.109019 6.914630 2.193100 5.934809 3.528573 5.897415 4.135307 5.553161 4.526363 3.285106 5.043566 4.064997 3.880524 2.750065 5.538418 6.361571 3.086166 2.454904 7.689471 6.602356 0.000000 2.769199 3.179052 2.780562 4.204690 2.189309 5.049356 1.107938 5.162006 2.182058 4.176307 2.738617 4.279532 2.930997 4.148119 3.808724 2.275454 3.960481 2.595367 3.810939 3.111777 3.999959 5.032170 2.622886 3.089395 6.097724 5.054554 1.770985 0.000000 5.081021 4.082727 6.463374 2.847221 6.703624 2.169814 6.526386 1.109982 7.040340 2.174839 6.218201 3.535489 5.360531 4.750805 5.383603 4.851995 4.775168 4.025157 6.969968 7.172510 2.498642 3.493136 6.317180 7.800888 2.476685 3.091186 7.300030 5.558315 0.000000 5.820767 4.493241 6.991018 3.552184 6.962921 2.182491 6.903775 1.110399 7.114245 2.176307 5.986382 2.806110 5.239827 4.216516 6.269063 5.807075 4.896480 4.206398 7.367920 7.871956 3.688808 4.262318 6.319462 7.991732 2.441597 2.522187 7.842532 6.093988 1.776470 0.000000 5.090319 5.239522 4.229274 6.580946 2.710769 7.077648 2.177051 7.259442 1.109551 6.132765 2.190605 5.425603 3.518352 4.779714 6.127575 5.076220 5.479862 4.459342 4.817061 4.573384 6.720753 7.396481 2.828997 2.579006 8.134298 6.626086 2.620434 3.082872 7.961290 7.922599 0.000000 5.274060 5.498511 4.791100 6.586626 3.515348 7.090927 2.192393 6.941869 1.109641 5.612487 2.177291 5.150377 2.716828 4.230250 6.330895 4.885502 6.055735 4.648435 5.656040 4.987371 6.441681 7.503845 3.803134 3.759869 8.193295 6.861176 2.412567 2.625279 7.484052 7.654637 1.775895 0.000000 3.826937 3.072319 4.869808 2.847680 4.700321 2.856109 4.194432 2.184398 4.568421 1.108188 3.849988 2.191995 2.970455 2.881561 4.584975 3.395530 3.993177 2.460314 5.617786 5.541496 2.447052 3.921714 4.421998 5.775810 3.862889 3.229075 4.994616 3.227743 2.543212 3.092561 5.553270 4.945763 0.000000 5.573345 4.669504 6.619464 4.143468 6.330400 3.553687 5.719367 2.172458 5.762350 1.110337 4.754412 2.167461 3.522797 2.753428 6.269353 5.137162 5.460919 4.034536 7.330009 7.305587 3.750184 5.143761 5.937861 7.366049 4.328650 3.929185 6.521239 4.797996 2.414448 2.531622 6.749691 5.982809 1.770598 0.000000 4.269787 3.649718 4.108694 4.724732 2.907225 4.792398 2.740394 4.915539 2.186262 3.901884 1.108665 2.964666 2.190662 2.770491 5.341062 4.385041 3.880280 2.617612 4.618074 4.936972 5.028018 5.668544 2.202037 3.526065 5.840282 4.226212 3.813145 2.842958 5.779819 5.436141 2.629793 3.085844 3.632807 4.668235 0.000000 5.847941 5.379409 5.520774 6.389888 4.107451 6.355334 3.524529 6.197248 2.189503 4.944499 1.109257 3.825423 2.171469 2.888895 6.948195 5.797131 5.646280 4.325785 6.088249 6.171987 6.563096 7.379614 3.634848 4.423752 7.408452 5.798147 4.359751 3.810011 7.037641 6.590835 2.402450 2.619598 4.766758 5.420459 1.770099 0.000000 6.050391 4.759535 6.768433 4.617774 6.184087 3.553746 5.950061 2.778653 5.630969 2.170406 4.212506 1.109920 3.547782 2.178752 6.848721 6.033610 5.089197 3.948860 7.213352 7.695407 4.839407 5.594897 5.408188 7.066078 4.294422 3.180996 6.982066 5.381669 3.742777 2.517066 6.331037 6.133151 3.093503 2.544176 3.807185 4.511055 0.000000 4.528630 3.283939 5.073563 3.619100 4.458253 3.015549 4.416589 2.903598 4.270120 2.193048 3.004018 1.108167 2.839940 2.191580 5.408504 4.651824 3.564888 2.356525 5.490478 6.036999 4.002194 4.625769 3.647803 5.336252 3.993753 2.441412 5.495090 3.968416 3.926133 3.203789 4.910584 4.981114 2.533427 3.092103 2.308146 3.540230 1.771119 0.000000 5.999837 5.667476 6.114492 6.277586 5.013574 6.282674 3.827763 5.632644 2.880655 4.107078 2.168197 3.539597 1.109424 2.182869 7.065094 5.518179 6.340836 4.630381 6.975153 6.585196 6.044008 7.357801 4.855694 5.628096 7.359125 6.114753 4.444300 3.542100 6.186586 6.112770 3.748540 2.574167 3.827250 4.133746 3.086306 2.444013 4.347783 3.892472 0.000000 4.402359 4.088657 4.798020 4.611391 4.022303 4.817816 2.949126 4.299594 2.755792 2.866046 2.190246 2.789679 1.108267 2.188997 5.422176 3.866342 4.907065 3.142998 5.703175 5.312679 4.308089 5.674559 3.917151 4.890507 5.906475 4.817910 3.686852 2.247832 4.772191 5.007904 3.826769 2.849443 2.258701 3.146322 2.630703 3.087884 3.841022 3.029576 1.768807 0.000000 6.504171 5.685948 7.063774 5.775351 6.235244 5.239608 5.394064 4.190682 4.770252 2.770073 3.523045 2.172017 2.184214 1.109898 7.453482 6.109444 6.330862 4.696920 7.805341 7.748400 5.580110 6.873912 5.778075 7.059759 6.165814 5.135134 6.220289 4.800925 4.776320 4.329309 5.635380 4.809413 3.157588 2.465659 3.836957 3.766873 2.539489 3.092999 2.396790 2.610948 0.000000 6.513051 5.583789 6.777682 6.003283 5.720313 5.415868 5.144882 4.771295 4.245351 3.530094 2.738116 2.185436 2.175344 1.109963 7.528778 6.375893 5.957883 4.510037 7.355071 7.577251 6.112908 7.073882 5.057730 6.382240 6.359713 4.948527 6.096395 4.868722 5.633502 4.825777 4.836768 4.529142 3.914667 3.717652 2.894939 2.593053 2.427822 2.571222 2.594172 3.089671 1.776067 0.000000 C14H28 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 0 168.14979999999997 AuxInfo=1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(1,2,3,4,5,6,7,8,9,10,11,12,13,14)/rA:42CCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12s13;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6388342 0.5231572 0.3109051 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= 9870 NPrTT= 47964 LenC2= 9358 LenP2D= 30517. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.54D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 196 196 196 196 196 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -549.089474244078 -549.206281809868 -0.116807565790 -549.495982986505 -0.289701176637 -549.497427689757 -0.001444703252 -549.498387486817 -0.000959797060 -549.498414393844 -0.000026907026 -549.498415814054 -0.000001420210 -549.498497255618 -0.000081441564 -549.498497597090 -0.000000341472 -549.498497593772 0.000000003319 -549.498497615210 -0.000000021438 -549.498497615582 -0.000000000372 -549.498497615606 -0.000000000023 -549.498497616 13 5.462479373892e+02 -3.224627631442e+03 1.152938575678e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329629. IVT= 136570 IEndB= 136570 NGot= 402653184 MDV= 216146144 LenX= 216146144 LenY= 216107287 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= 19306 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190205052. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 7.84D-15 1.00D-09 XBig12= 1.24D+02 1.58D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 7.84D-15 1.00D-09 XBig12= 4.00D+00 2.02D-01. 126 vectors produced by pass 2 Test12= 7.84D-15 1.00D-09 XBig12= 1.68D-02 8.47D-03. 126 vectors produced by pass 3 Test12= 7.84D-15 1.00D-09 XBig12= 1.77D-06 9.02D-05. 44 vectors produced by pass 4 Test12= 7.84D-15 1.00D-09 XBig12= 5.53D-11 4.37D-07. 3 vectors produced by pass 5 Test12= 7.84D-15 1.00D-09 XBig12= 1.94D-15 2.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 551 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 162.531 0.103 157.212 -0.071 -0.034 122.550 230.616 -0.161 230.474 -0.216 0.151 221.838 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2823.100S Thu Jun 1 21:21:55 2017 -9.88268 -9.88245 -9.88239 -9.88189 -9.88087 -9.88083 -9.88080 -9.88079 -9.88052 -9.88047 -9.88045 -9.88013 -9.87978 -9.87935 -0.73230 -0.71692 -0.71583 -0.67710 -0.67390 -0.62090 -0.61892 -0.56496 -0.56345 -0.52823 -0.51504 -0.49914 -0.48199 -0.47604 -0.42078 -0.41473 -0.40673 -0.38986 -0.38729 -0.37339 -0.37004 -0.36682 -0.35812 -0.34332 -0.33474 -0.32924 -0.32744 -0.30902 -0.30386 -0.30139 -0.29866 -0.28745 -0.28569 -0.27176 -0.26965 -0.26341 -0.26108 -0.25952 -0.25868 -0.25225 -0.25133 -0.24820 0.06338 0.07331 0.08728 0.09518 0.10024 0.11023 0.11520 0.11688 0.12312 0.12658 0.13623 0.14100 0.14220 0.14717 0.15065 0.15402 0.15860 0.16534 0.16723 0.17376 0.17706 0.17859 0.18275 0.18555 0.19400 0.19412 0.20171 0.20547 0.20876 0.21491 0.22245 0.22547 0.23430 0.23545 0.24211 0.24856 0.25784 0.26036 0.26481 0.27057 0.27236 0.28189 0.29073 0.30010 0.31157 0.31732 0.31838 0.32795 0.33129 0.33557 0.34303 0.34821 0.35470 0.36489 0.37271 0.37299 0.39814 0.40831 0.40942 0.42290 0.43014 0.44108 0.44387 0.45009 0.46057 0.47230 0.47687 0.48879 0.49352 0.50256 0.50693 0.51590 0.53962 0.55986 0.56698 0.57225 0.58365 0.60035 0.62798 0.64457 0.68944 0.70705 0.71524 0.77247 0.77883 0.88294 0.88847 0.90207 0.90502 0.92119 0.92519 0.94507 0.98417 0.98562 0.99585 1.00530 1.00972 1.03082 1.03699 1.07048 1.08487 1.09167 1.11689 1.12704 1.13681 1.13961 1.14649 1.15081 1.15870 1.16270 1.18358 1.20167 1.21703 1.22916 1.27177 1.30436 1.32235 1.33978 1.35414 1.37075 1.40618 1.40877 1.44713 1.46520 1.47635 1.51413 22.47887 22.51955 22.52901 22.58203 22.59100 22.64804 22.65160 22.67975 22.68258 22.68598 22.69073 22.69496 22.69627 22.71048 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 C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.391271 -0.409574 -0.407164 -0.387301 -0.388165 -0.392449 -0.398710 -0.421344 -0.371137 -0.368718 -0.399498 -0.386537 -0.389958 -0.382055 0.188999 0.197607 0.203449 0.217509 0.195568 0.193219 0.190287 0.200054 0.204968 0.193655 0.194027 0.204885 0.199135 0.201516 0.198116 0.189970 0.189051 0.187835 0.204801 0.186756 0.193526 0.199368 0.190802 0.197503 0.195071 0.199131 0.187622 0.189449 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 C C C C C C C C C C C C C C -0.004665 0.011385 -0.018377 0.003039 0.010459 0.006464 0.001942 -0.033257 0.005748 0.022839 -0.006604 0.001768 0.004243 -0.004983 0.00000 -3.33842457e-03 9.97941419e-03 -2.53021418e-03 1.62531203e+02 1.02929993e-01 1.57212134e+02 -7.11162047e-02 -3.44735466e-02 1.22549747e+02 -16.2167 -8.4896 -0.0002 0.0005 0.0006 14.3257 46.9510 65.5611 72.2451 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 46.6348 65.2985 71.9953 106.4146 125.4292 145.4016 172.1747 179.9244 197.5714 216.6299 228.2599 248.8896 262.6145 297.4040 305.9053 339.5339 362.6089 409.6720 434.0136 469.3452 497.4079 517.6315 697.8187 709.7090 721.9040 753.1429 764.7707 782.5025 793.4980 806.2616 822.5411 877.3154 877.6121 897.7048 905.2854 922.3451 969.3934 979.2497 998.6725 1004.6952 1010.1126 1047.5279 1058.6813 1070.2019 1078.0141 1087.0146 1095.0019 1104.7684 1115.2508 1121.7045 1145.7504 1155.4808 1156.0991 1170.4384 1191.8647 1216.8529 1235.0697 1256.6281 1263.0712 1270.7833 1281.5998 1283.9478 1290.7919 1293.1735 1297.2679 1298.8183 1306.3191 1317.9814 1327.7112 1334.0973 1338.7817 1342.0594 1345.1883 1350.6958 1352.9600 1355.9262 1358.3126 1361.5802 1458.0868 1459.0600 1461.1415 1465.5245 1466.1547 1467.4545 1469.0372 1471.6477 1474.2700 1475.9063 1478.7032 1479.4949 1484.3902 1489.7379 2950.9036 2953.5973 2954.6337 2956.3780 2956.9051 2959.2980 2961.5563 2963.5901 2966.2688 2968.0707 2971.1586 2972.5119 2973.6228 2974.4650 2998.4938 3000.0795 3000.4733 3002.2405 3005.0248 3011.2556 3013.4867 3019.2303 3021.8093 3026.8676 3029.9340 3035.1148 3037.7629 3045.8839 2.9787 2.6300 3.1220 2.7698 2.2372 2.2887 1.8824 2.1746 2.4814 2.4200 2.5208 2.3700 2.2541 2.0183 1.8479 2.0792 2.5132 2.1359 2.3339 2.2225 2.1178 2.3533 1.2010 1.2275 1.2233 1.3183 1.4827 1.7284 1.7460 1.6748 2.0886 2.3896 1.7177 1.7463 2.2693 2.0561 1.6057 1.7647 1.9805 1.8110 2.0264 1.8231 1.6959 1.7017 2.2524 1.7071 1.6239 2.0551 2.2892 2.0804 1.7020 1.5350 1.5101 1.3584 1.3024 1.3810 1.3669 1.2975 1.2423 1.2521 1.2672 1.2295 1.1916 1.1861 1.1009 1.1554 1.1736 1.1846 1.3382 1.4037 1.4188 1.4631 1.4672 1.4890 1.4255 1.4413 1.5104 1.4596 1.0708 1.0704 1.0852 1.0803 1.0825 1.0866 1.0785 1.0870 1.0875 1.0825 1.0830 1.0926 1.0875 1.0942 1.0598 1.0602 1.0592 1.0616 1.0601 1.0611 1.0613 1.0618 1.0631 1.0635 1.0618 1.0637 1.0619 1.0621 1.0954 1.0985 1.0976 1.0959 1.0994 1.0982 1.0994 1.0981 1.1001 1.1012 1.1029 1.1023 1.1022 1.1007 0.0038 0.0066 0.0095 0.0185 0.0207 0.0285 0.0329 0.0415 0.0571 0.0669 0.0774 0.0865 0.0916 0.1052 0.1019 0.1412 0.1947 0.2112 0.2590 0.2884 0.3087 0.3715 0.3446 0.3643 0.3756 0.4406 0.5110 0.6235 0.6477 0.6415 0.8326 1.0836 0.7795 0.8291 1.0958 1.0306 0.8890 0.9970 1.1638 1.0771 1.2182 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