Gaussian 09 GINC-KIMIK2075 CBGUSER 000110201 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 206.1778999999999 0 1 AuxInfo=1/0/N:10,11,5,3,7,2,8,4,9,13,14,15,16,6,12,17,1/E:(1,2)(10,11)(12,13)/CRV:10.3,11.3,12.3,13.3,15.3,16.3/rA:44NCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s7;s8;s6;s6;s9;s12;s12;s13;s14;s1s15s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s14;s15;s16;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21957.inp" -scrdir="/scratch/" chk=000110201.chk nprocshared=4 mem=3GB #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 000110201 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 2 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 13 13 14 14 15 15 16 16 17 43 44 3 4 18 19 5 20 21 6 22 23 7 24 25 10 11 26 8 27 28 9 29 30 12 31 32 33 34 35 36 37 38 13 14 15 39 16 40 17 41 17 42 1.4104 1.0113 1.0113 1.5326 1.5324 1.0953 1.0968 1.5304 1.0971 1.0973 1.5412 1.0974 1.0976 1.5306 1.0966 1.0967 1.5295 1.5312 1.0973 1.5297 1.0968 1.0969 1.5301 1.0975 1.0974 1.5073 1.0977 1.0977 1.0956 1.094 1.0951 1.0954 1.0952 1.0952 1.3869 1.3869 1.3949 1.0863 1.3949 1.0863 1.3947 1.087 1.3949 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 43 3 3 3 4 4 18 2 2 2 5 5 20 2 2 2 6 6 22 3 3 3 7 7 24 4 4 4 10 10 11 5 5 5 8 8 27 7 7 7 9 9 29 8 8 8 12 12 31 6 6 6 33 33 34 6 6 6 36 36 37 9 9 13 12 12 15 12 12 16 13 13 17 14 14 17 1 1 15 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 43 44 44 4 18 19 18 19 19 5 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 10 11 26 11 26 26 8 27 28 27 28 28 9 29 30 29 30 30 12 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 13 14 14 15 39 39 16 40 40 17 41 41 17 42 42 15 16 16 120.0299 120.0407 119.9294 113.3544 107.6977 109.3081 109.8514 109.4159 107.0078 113.5533 109.1071 108.7954 109.3734 109.0483 106.7379 113.4485 108.8455 109.031 109.1841 109.4679 106.6373 111.1963 109.4056 109.5844 109.8745 109.5041 107.1887 112.5777 109.7597 108.627 109.5994 108.197 107.9566 111.3329 109.5128 109.6148 109.6064 109.5038 107.1772 111.2525 109.5891 109.4259 109.7938 109.9657 106.7056 111.6891 110.1021 110.1052 109.5946 109.4578 105.7158 110.7374 111.4993 111.2927 106.8703 107.9147 108.3459 111.3037 110.8386 110.7868 108.0388 108.0666 107.6671 119.4341 119.4318 121.1341 119.4317 121.1183 119.4499 119.4335 121.1149 119.4515 120.0053 119.3007 120.6939 120.0026 119.3011 120.6962 120.0293 119.978 119.9927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 43 43 44 44 4 4 4 18 18 18 19 19 19 3 3 3 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 4 11 11 11 26 26 26 4 4 4 10 10 10 26 26 26 5 5 5 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 31 31 32 32 9 9 14 14 9 9 13 13 12 12 39 39 12 12 40 40 13 13 41 41 14 14 42 42 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 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 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 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 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 17 17 17 17 15 16 15 16 5 20 21 5 20 21 5 20 21 6 22 23 6 22 23 6 22 23 7 24 25 7 24 25 7 24 25 10 11 26 10 11 26 10 11 26 8 27 28 8 27 28 8 27 28 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 9 29 30 9 29 30 9 29 30 12 31 32 12 31 32 12 31 32 13 14 13 14 13 14 15 39 15 39 16 40 16 40 17 41 17 41 17 42 17 42 1 16 1 16 1 15 1 15 -0.0533 179.9455 -179.9554 0.0434 176.9138 -60.8114 55.2831 55.1751 177.4499 -66.4556 -60.7457 61.5291 177.6236 -179.2932 58.9364 -57.0242 -58.7667 179.463 63.5024 58.4262 -63.3442 -179.3048 -176.8844 61.5684 -55.6823 60.9884 -60.5588 -177.8095 -55.3949 -176.942 65.8072 58.746 -178.8843 -61.0591 -179.6727 -57.303 60.5222 -63.2803 59.0895 176.9146 -178.7069 59.9216 -57.3954 -57.4338 -178.8053 63.8777 60.044 -61.3276 -178.6445 173.7574 -67.384 53.7199 51.2973 170.156 -68.7402 -66.1889 52.6698 173.7736 -62.4997 177.2308 57.7701 61.6224 -58.6471 -178.1078 179.2589 58.9894 -60.4713 -178.6638 -57.0576 59.6242 -57.3468 64.2594 -179.0588 59.9601 -178.4338 -61.752 -178.548 59.4539 -56.7218 59.9652 -62.0329 -178.2086 -57.1506 -179.1486 64.6757 -89.9901 89.9975 32.2996 -147.7129 147.8113 -32.2012 179.9903 0.1137 0.003 -179.8736 -179.9962 -0.1154 -0.0089 179.8719 0.0053 -179.9734 179.8839 -0.0947 0.0066 179.973 -179.8762 0.0902 179.9913 -0.0075 -0.0303 179.9709 -179.9973 0.0015 0.0368 -179.9644 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 250 264 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 44 44 44 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= 12246 NPrTT= 60469 LenC2= 9422 LenP2D= 29511. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.16D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00224 0.00326 0.00344 0.00360 0.00363 0.00369 0.00374 0.00391 0.00667 0.01550 0.01555 0.01594 0.01971 0.02151 0.02157 0.02159 0.02179 0.02202 0.02216 0.02237 0.03408 0.03447 0.03456 0.03466 0.03474 0.03476 0.03521 0.04071 0.04723 0.04791 0.04801 0.04808 0.04817 0.04847 0.04899 0.05025 0.05435 0.05456 0.05519 0.05552 0.05591 0.08410 0.08426 0.08441 0.08444 0.08479 0.08703 0.09343 0.12259 0.12268 0.12290 0.12305 0.12323 0.12485 0.12877 0.15707 0.15912 0.15993 0.16000 0.16000 0.16000 0.16000 0.16001 0.16010 0.16015 0.16055 0.16140 0.16979 0.17323 0.21236 0.21644 0.21900 0.21939 0.21985 0.22011 0.22383 0.22784 0.23172 0.24340 0.24931 0.25008 0.28680 0.29073 0.29197 0.29295 0.29376 0.29441 0.29455 0.29978 0.30496 0.32787 0.33868 0.33940 0.33956 0.33965 0.33975 0.33980 0.33988 0.34004 0.34033 0.34036 0.34049 0.34057 0.34062 0.34105 0.34186 0.34205 0.34220 0.34239 0.34272 0.34402 0.35066 0.35157 0.35160 0.35243 0.35335 0.42266 0.43001 0.43508 0.45724 0.45758 0.46035 0.46492 0.47660 0.49164 RFO step: Lambda=-1.08617458D-08. 1 2 0.00105464 0.00000079 0.00000032 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 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 2.64477 1.91844 1.91840 2.92127 2.92125 2.09511 2.09892 2.92039 2.09827 2.09845 2.93438 2.09875 2.10012 2.92039 2.09802 2.09811 2.92568 2.92439 2.10090 2.91886 2.09883 2.09878 2.93737 2.09580 2.09592 2.87537 2.09508 2.09522 2.09044 2.08762 2.09346 2.09297 2.09038 2.09070 2.68110 2.68119 2.66352 2.07462 2.66362 2.07476 2.69214 2.07417 2.69234 2.07411 2.10861 2.10852 2.06603 1.97337 1.89862 1.90595 1.91973 1.90614 1.85633 1.97688 1.90791 1.90665 1.90828 1.90668 1.85338 2.00613 1.89518 1.90841 1.89523 1.89867 1.85424 1.98005 1.90755 1.90616 1.90687 1.90583 1.85309 1.95713 1.92803 1.87842 1.92689 1.88511 1.88571 1.97555 1.90722 1.90805 1.90674 1.90922 1.85304 1.97430 1.91401 1.91573 1.90055 1.90213 1.85310 1.97154 1.89236 1.89346 1.92057 1.92245 1.85976 1.93640 1.95413 1.92737 1.87955 1.88032 1.88339 1.93061 1.94307 1.94281 1.88001 1.88037 1.88441 2.11705 2.11889 2.04650 2.12638 2.08047 2.07633 2.12645 2.08033 2.07640 2.10172 2.09436 2.08710 2.10154 2.09439 2.08725 2.10973 2.10967 2.06378 0.00657 -3.13961 3.14039 -0.00580 3.12301 -1.02768 0.99348 0.98495 3.11744 -1.14458 -1.03422 1.09828 3.11944 3.06157 0.93536 -1.08076 -1.09537 3.06161 1.04548 0.93572 -1.19049 3.07657 3.13530 1.00270 -1.01765 1.00301 -1.12959 3.13325 -1.01838 3.13221 1.11186 1.11978 -3.00600 -0.95104 -3.03723 -0.87982 1.17514 -1.02630 1.13111 -3.09711 3.11802 0.98890 -1.03227 -1.03219 3.12187 1.10071 0.98759 -1.14153 3.12050 3.12659 -1.05617 1.04294 0.96854 3.06897 -1.11510 -1.08974 1.01069 3.10980 -1.07939 3.11408 1.01059 1.09540 -0.99431 -3.09780 -3.12987 1.06361 -1.03989 3.13235 -1.02561 1.00383 -1.02145 1.10378 3.13322 1.00010 3.12533 -1.12841 3.11215 0.97873 -1.03443 0.97939 -1.15403 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-0.00002 0.00003 0.00007 0.00000 -0.00004 0.00006 0.00003 -0.00003 -0.00006 -0.00004 0.00004 0.00001 0.00004 -0.00002 0.00002 0.00000 -0.00006 -0.00004 0.00003 -0.00004 -0.00002 0.00002 0.00005 0.00003 0.00004 -0.00007 0.00004 -0.00004 -0.00001 0.00005 -0.00003 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00003 -0.00003 0.00001 0.00003 -0.00004 0.00012 0.00008 -0.00005 -0.00010 0.00029 0.00034 0.00032 0.00027 0.00031 0.00029 0.00026 0.00030 0.00028 0.00153 0.00145 0.00152 0.00156 0.00148 0.00155 0.00156 0.00147 0.00154 0.00015 0.00013 0.00015 0.00011 0.00009 0.00011 0.00014 0.00013 0.00014 0.00053 0.00053 0.00054 0.00060 0.00060 0.00062 0.00054 0.00054 0.00056 -0.00047 -0.00047 -0.00042 -0.00043 -0.00043 -0.00038 -0.00045 -0.00045 -0.00040 0.00002 0.00009 0.00003 0.00005 0.00011 0.00005 0.00002 0.00008 0.00002 -0.00023 -0.00021 -0.00027 -0.00024 -0.00021 -0.00027 -0.00024 -0.00021 -0.00027 -0.00022 -0.00017 -0.00021 -0.00021 -0.00017 -0.00021 -0.00027 -0.00022 -0.00026 -0.00024 -0.00023 -0.00027 -0.00024 -0.00022 -0.00027 -0.00023 -0.00022 -0.00026 -0.00002 -0.00003 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00000 -0.00002 0.00000 0.00004 -0.00001 0.00004 0.00001 0.00002 0.00003 0.00004 0.00001 -0.00002 -0.00003 -0.00006 -0.00005 0.00000 -0.00005 -0.00001 0.00004 -0.00001 0.00007 0.00002 2.64470 1.91844 1.91840 2.92126 2.92123 2.09511 2.09892 2.92039 2.09828 2.09846 2.93439 2.09877 2.10014 2.92037 2.09803 2.09812 2.92562 2.92443 2.10092 2.91885 2.09884 2.09880 2.93731 2.09581 2.09593 2.87531 2.09508 2.09523 2.09044 2.08764 2.09348 2.09298 2.09038 2.09068 2.68112 2.68120 2.66345 2.07465 2.66356 2.07478 2.69217 2.07418 2.69236 2.07412 2.10862 2.10854 2.06600 1.97327 1.89867 1.90598 1.91977 1.90615 1.85630 1.97694 1.90790 1.90663 1.90829 1.90663 1.85337 2.00625 1.89517 1.90837 1.89523 1.89863 1.85421 1.98001 1.90760 1.90614 1.90688 1.90586 1.85306 1.95714 1.92800 1.87842 1.92690 1.88510 1.88574 1.97558 1.90722 1.90806 1.90673 1.90924 1.85300 1.97425 1.91399 1.91576 1.90063 1.90214 1.85307 1.97159 1.89239 1.89343 1.92051 1.92241 1.85980 1.93642 1.95417 1.92736 1.87957 1.88032 1.88333 1.93057 1.94311 1.94276 1.88000 1.88039 1.88446 2.11707 2.11893 2.04643 2.12642 2.08044 2.07632 2.12650 2.08030 2.07638 2.10172 2.09437 2.08708 2.10154 2.09442 2.08721 2.10973 2.10970 2.06375 0.00670 -3.13953 3.14033 -0.00590 3.12330 -1.02734 0.99380 0.98521 3.11776 -1.14429 -1.03396 1.09858 3.11972 3.06310 0.93681 -1.07924 -1.09381 3.06309 1.04704 0.93727 -1.18902 3.07812 3.13546 1.00284 -1.01749 1.00313 -1.12949 3.13336 -1.01823 3.13234 1.11200 1.12031 -3.00548 -0.95049 -3.03663 -0.87922 1.17576 -1.02576 1.13164 -3.09656 3.11754 0.98842 -1.03269 -1.03263 3.12144 1.10033 0.98714 -1.14197 3.12010 3.12661 -1.05608 1.04297 0.96859 3.06908 -1.11505 -1.08972 1.01077 3.10982 -1.07963 3.11387 1.01032 1.09516 -0.99452 -3.09807 -3.13010 1.06339 -1.04016 3.13213 -1.02579 1.00362 -1.02166 1.10361 3.13302 0.99983 3.12511 -1.12867 3.11191 0.97851 -1.03470 0.97915 -1.15425 3.11573 -1.03515 3.11463 1.10142 -1.56689 1.53184 0.55069 -2.63377 2.59602 -0.58844 3.09772 -0.04801 -0.00272 3.13473 -3.09782 0.04806 0.00257 -3.13473 -0.00009 3.13633 -3.13755 -0.00113 0.00038 -3.13627 3.13769 0.00104 3.14014 0.00306 0.00370 -3.13337 -3.14028 -0.00320 -0.00362 3.13346 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000005 0.005084 0.001055 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.282744e-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 R43 R44 1 1 1 2 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 13 13 14 14 15 15 16 16 17 43 44 3 4 18 19 5 20 21 6 22 23 7 24 25 10 11 26 8 27 28 9 29 30 12 31 32 33 34 35 36 37 38 13 14 15 39 16 40 17 41 17 42 1.3996 1.0152 1.0152 1.5459 1.5459 1.1087 1.1107 1.5454 1.1104 1.1105 1.5528 1.1106 1.1113 1.5454 1.1102 1.1103 1.5482 1.5475 1.1118 1.5446 1.1107 1.1106 1.5544 1.109 1.1091 1.5216 1.1087 1.1087 1.1062 1.1047 1.1078 1.1075 1.1062 1.1063 1.4188 1.4188 1.4095 1.0978 1.4095 1.0979 1.4246 1.0976 1.4247 1.0976 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 43 3 3 3 4 4 18 2 2 2 5 5 20 2 2 2 6 6 22 3 3 3 7 7 24 4 4 4 10 10 11 5 5 5 8 8 27 7 7 7 9 9 29 8 8 8 12 12 31 6 6 6 33 33 34 6 6 6 36 36 37 9 9 13 12 12 15 12 12 16 13 13 17 14 14 17 1 1 15 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 43 44 44 4 18 19 18 19 19 5 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 10 11 26 11 26 26 8 27 28 27 28 28 9 29 30 29 30 30 12 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 13 14 14 15 39 39 16 40 40 17 41 41 17 42 42 15 16 16 120.8144 120.8094 118.3748 113.0656 108.7828 109.203 109.9925 109.214 106.36 113.2666 109.315 109.243 109.3366 109.2446 106.1906 114.9426 108.5856 109.344 108.5886 108.786 106.2402 113.4483 109.2947 109.215 109.2558 109.1959 106.1741 112.1354 110.4678 107.6253 110.4026 108.009 108.0432 113.1906 109.2759 109.3232 109.2483 109.3905 106.1714 113.1189 109.6645 109.7635 108.8937 108.9843 106.175 112.9608 108.4241 108.4872 110.0403 110.1484 106.5564 110.9477 111.9635 110.4304 107.69 107.7346 107.9104 110.6158 111.3298 111.3146 107.7169 107.7372 107.9687 121.2978 121.4033 117.2557 121.8325 119.2023 118.9648 121.8366 119.1941 118.9688 120.4195 119.998 119.5818 120.4092 119.9998 119.5904 120.8783 120.875 118.2461 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 43 43 44 44 4 4 4 18 18 18 19 19 19 3 3 3 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 4 11 11 11 26 26 26 4 4 4 10 10 10 26 26 26 5 5 5 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 31 31 32 32 9 9 14 14 9 9 13 13 12 12 39 39 12 12 40 40 13 13 41 41 14 14 42 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 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 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 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 17 17 17 17 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 17 17 17 15 16 15 16 5 20 21 5 20 21 5 20 21 6 22 23 6 22 23 6 22 23 7 24 25 7 24 25 7 24 25 10 11 26 10 11 26 10 11 26 8 27 28 8 27 28 8 27 28 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 9 29 30 9 29 30 9 29 30 12 31 32 12 31 32 12 31 32 13 14 13 14 13 14 15 39 15 39 16 40 16 40 17 41 17 41 17 42 17 42 1 16 1 16 1 15 1 0.3766 -179.8864 179.9309 -0.3321 178.9351 -58.8817 56.9225 56.4332 178.6164 -65.5794 -59.2565 62.9267 178.7309 175.4149 53.5922 -61.9231 -62.7602 175.4171 59.9018 53.6127 -68.21 176.2747 179.6396 57.4507 -58.3068 57.4685 -64.7205 179.5221 -58.3487 179.4624 63.7049 64.1584 -172.2312 -54.4905 -174.0205 -50.4101 67.3306 -58.8027 64.8077 -177.4516 178.6491 56.6596 -59.1445 -59.1404 178.8701 63.066 56.5849 -65.4046 178.7913 179.1402 -60.5139 59.7563 55.4934 175.8392 -63.8906 -62.4377 57.9082 178.1784 -61.8446 178.4238 57.9026 62.7618 -56.9699 -177.491 -179.3282 60.9401 -59.581 179.4702 -58.7633 57.5155 -58.5248 63.2417 179.5204 57.3015 179.068 -64.6533 178.3131 56.0772 -59.2683 56.1149 -66.121 178.5334 -59.2965 178.4676 63.122 -89.775 87.7696 31.5509 -150.9046 148.7402 -33.7152 177.4871 -2.7491 -0.1554 179.6084 -177.4923 2.7512 0.1476 -179.6089 -0.0054 179.6974 -179.7698 -0.0669 0.021 -179.6939 179.7781 0.0632 179.9194 0.1757 0.2153 -179.5284 -179.927 -0.1833 -0.2109 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 206.1778999999999 AuxInfo=1/0/N:10,11,5,3,7,2,8,4,9,13,14,15,16,6,12,17,1/E:(1,2)(10,11)(12,13)/CRV:10.3,11.3,12.3,13.3,15.3,16.3/rA:44NCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s7;s8;s6;s6;s9;s12;s12;s13;s14;s1s15s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s14;s15;s16;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.325448 0.000000 10.277271 1.532558 0.000000 12.752139 1.532406 2.561050 0.000000 8.821229 2.562262 1.530366 3.931916 0.000000 13.857545 2.569631 3.941732 1.541165 5.131047 0.000000 7.912968 3.909409 2.525605 5.084064 1.530620 6.435843 0.000000 6.416456 5.088876 3.886277 6.414602 2.527115 7.656654 1.529701 0.000000 5.691539 6.401623 5.051092 7.608623 3.886820 8.947848 2.525490 1.530118 0.000000 13.856524 3.067274 4.483736 2.554291 5.420309 1.529455 6.792891 7.868830 9.216774 0.000000 15.222408 3.901969 5.073464 2.513021 6.419031 1.531177 7.595064 8.919735 10.118429 2.500970 0.000000 4.184281 7.601966 6.357830 8.906123 5.040568 10.169062 3.868395 2.513513 1.507258 10.343756 11.416166 0.000000 3.705363 8.261751 7.091214 9.584287 5.746431 10.794315 4.678089 3.326561 2.499973 10.790681 12.066019 1.386899 0.000000 3.704970 8.271864 7.066900 9.594629 5.745252 10.831141 4.659426 3.326619 2.499970 11.107734 12.092991 1.386929 2.415814 0.000000 2.429670 9.474218 8.368462 10.846078 6.964357 12.002939 5.981641 4.549196 3.781800 11.949371 13.319148 2.402207 1.394927 2.789585 0.000000 2.429155 9.483046 8.347863 10.855216 6.963390 12.036077 5.967039 4.549237 3.781758 12.236456 13.343588 2.402202 2.789608 1.394865 2.415797 0.000000 1.410366 10.029854 8.929336 11.429234 7.499133 12.579632 6.530036 5.050814 4.281173 12.626759 13.915195 2.773915 2.415993 2.416020 1.394747 1.394877 0.000000 11.211023 1.095310 2.137528 2.165161 2.742407 2.808607 4.146971 5.158232 6.526233 2.711666 4.219205 7.634857 8.125806 8.405361 9.300852 9.546073 9.952714 0.000000 11.281132 1.096763 2.159436 2.160683 2.811395 2.799809 4.234730 5.245890 6.631202 3.398946 4.199099 7.728174 8.469103 8.238177 9.604746 9.401776 10.029285 1.762202 0.000000 10.517091 2.157077 1.097063 2.806610 2.158572 4.241593 2.768809 4.176351 5.184790 5.089982 5.201326 6.538272 7.437534 7.101438 8.714924 8.429898 9.155559 3.045267 2.490956 0.000000 10.529579 2.153232 1.097289 2.758907 2.154569 4.200793 2.719187 4.155031 5.131504 4.625952 5.153490 6.512589 7.130614 7.377370 8.466254 8.675082 9.158825 2.495226 3.058729 1.760955 0.000000 12.969686 2.153843 2.787911 1.097422 4.229057 2.165887 5.221077 6.611261 7.713503 3.491599 2.718611 9.054423 9.860770 9.641754 11.135149 10.941663 11.629086 3.063048 2.500774 2.585341 3.075606 0.000000 12.918152 2.156346 2.776009 1.097577 4.190812 2.169649 5.157333 6.550105 7.631320 2.823475 2.737539 8.983401 9.576500 9.793308 10.883376 11.074616 11.572292 2.510355 3.062265 3.125815 2.520405 1.760324 0.000000 8.698832 2.818784 2.158647 4.254156 1.096609 5.296848 2.164854 2.750102 4.181477 5.662032 6.650954 5.156320 5.974388 5.622609 7.075726 6.781344 7.430601 3.102120 2.623499 2.487980 3.059967 4.449206 4.754178 0.000000 8.744715 2.776053 2.160963 4.195526 1.096650 5.220055 2.160159 2.765199 4.174937 5.191102 6.579168 5.172888 5.631188 6.011941 6.803828 7.122180 7.469983 2.502669 3.119191 3.064602 2.520883 4.736332 4.363249 1.765212 0.000000 13.851309 2.810690 4.235857 2.158587 5.281199 1.097279 6.655001 7.784499 9.132576 2.142762 2.141139 10.286882 10.981443 10.826711 12.136082 11.996271 12.607361 3.160905 2.594612 4.419667 4.738173 2.483441 3.065453 5.217499 5.440336 0.000000 8.254458 4.177633 2.762244 5.176833 2.160384 6.577298 1.096802 2.160773 2.743234 6.853431 7.633276 4.155669 4.758779 5.158151 6.132977 6.447753 6.861326 4.312511 4.743790 3.122633 2.498724 5.383827 5.014866 3.068562 2.496703 6.966335 0.000000 8.231009 4.197692 2.743665 5.208198 2.161726 6.627214 1.096854 2.159501 2.762531 7.210882 7.678905 4.152827 5.179280 4.718331 6.455382 6.091742 6.842152 4.683374 4.430784 2.532232 3.018460 5.111906 5.338294 2.520537 3.066216 6.785922 1.765400 0.000000 6.293653 5.193099 4.174394 6.579171 2.742799 7.712203 2.161047 1.097466 2.164025 7.708266 9.035793 2.761479 3.121981 3.750553 4.291752 4.768559 4.991596 5.028084 5.401287 4.707955 4.367350 6.946305 6.669056 3.051182 2.525509 7.882715 2.518335 3.065992 0.000000 6.259304 5.226202 4.171498 6.616048 2.760703 7.771555 2.158937 1.097434 2.166189 8.047047 9.087417 2.742098 3.720293 3.107147 4.733429 4.268412 4.959405 5.369056 5.151219 4.344257 4.686445 6.747243 6.923072 2.528403 3.110242 7.744055 3.065452 2.497779 1.761026 0.000000 6.147398 6.574683 5.183575 7.679134 4.181463 9.055501 2.768058 2.168118 1.097695 9.262212 10.154584 2.141608 2.637172 3.343397 4.004269 4.500810 4.762959 6.633871 6.972779 5.397295 5.028825 7.836483 7.544175 4.718774 4.357755 9.367218 2.530280 3.112360 2.514859 3.075858 0.000000 6.144917 6.585053 5.160926 7.689982 4.181177 9.088581 2.746533 2.168156 1.097694 9.530884 10.179331 2.139868 3.342381 2.634320 4.499323 4.001448 4.760727 6.882481 6.770309 5.060496 5.282115 7.638196 7.744856 4.394974 4.712348 9.236929 3.046636 2.528265 3.074237 2.534800 1.750034 0.000000 14.795774 4.098440 5.552498 3.502734 6.461547 2.173964 7.862568 8.902420 10.275185 1.095565 2.681789 11.370458 11.798733 12.112078 12.926637 13.213283 13.593749 3.750850 4.283840 6.113578 5.717481 4.318831 3.786602 6.630972 6.206666 2.526221 7.943279 8.274386 8.713171 9.036847 10.336933 10.597176 0.000000 13.050984 2.814429 4.241172 2.882393 4.899969 2.182340 6.347777 7.267343 8.681835 1.094029 3.461712 9.706400 10.113106 10.444589 11.209722 11.509692 11.864167 2.212253 2.992663 4.965703 4.525064 3.862059 3.294946 5.049842 4.547873 2.450042 6.501930 6.862060 7.025357 7.382961 8.793600 9.070705 1.758645 0.000000 13.878175 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4.903160 6.786186 7.027498 5.424089 5.137658 7.852448 7.742094 4.774550 4.437182 9.409138 2.558967 3.095831 2.537539 3.089453 0.000000 6.283061 6.690009 5.289533 7.833141 4.247647 9.221452 2.812357 2.176789 1.108744 9.797524 10.312244 2.169499 3.418028 2.727131 4.606738 4.115468 4.906660 7.022000 6.807940 5.174000 5.481430 7.712211 8.001392 4.430889 4.777731 9.237890 3.150605 2.579293 3.089232 2.519274 1.777362 0.000000 15.023216 4.175388 5.660068 3.535888 6.603963 2.201188 8.056986 9.110603 10.542854 1.106214 2.763966 11.633662 12.142255 12.336775 13.237546 13.418013 13.859808 3.879064 4.310590 6.177869 5.872323 4.356952 3.806842 6.684440 6.412472 2.531115 8.209362 8.434969 8.978737 9.173814 10.640152 10.823871 0.000000 13.263174 2.866843 4.311637 2.855240 5.028265 2.212853 6.507583 7.453586 8.913547 1.104723 3.517399 9.941212 10.404856 10.665544 11.475423 11.714662 12.109991 2.274096 3.080187 5.030561 4.578615 3.882726 3.179846 5.141537 4.711480 2.515955 6.692309 7.009253 7.251257 7.531859 9.032452 9.274824 1.785164 0.000000 14.330803 3.543723 4.781390 2.827148 5.831078 2.195805 7.143498 8.284423 9.618069 1.107812 2.824676 10.776940 11.196752 11.639043 12.360068 12.765962 13.120237 3.142088 4.130371 5.413537 4.686308 3.803642 2.594587 6.199211 5.582413 3.095439 7.081994 7.592256 8.112107 8.551828 9.552850 9.951106 1.788167 1.788963 0.000000 15.668851 4.299292 5.305500 2.814343 6.734191 2.197376 7.857148 9.246779 10.425326 2.817779 1.107550 11.769235 12.404425 12.563364 13.680513 13.826262 14.369136 4.584513 4.791071 5.425281 5.211209 3.037533 2.627667 7.064431 6.903730 3.096809 7.786036 7.952977 9.368827 9.503279 10.343388 10.496004 3.133820 3.849239 2.648433 0.000000 16.235586 4.797263 6.078157 3.519860 7.367115 2.205401 8.654544 9.942124 11.237048 2.781279 1.106184 12.503843 13.203954 13.157520 14.413060 14.370270 14.982263 5.066481 4.908432 6.171492 6.272332 3.724871 3.828190 7.445069 7.533903 2.526763 8.785757 8.729626 10.069175 10.012938 11.310931 11.287309 2.542800 3.790607 3.168680 1.787728 0.000000 15.523841 4.208006 5.180034 2.792586 6.593322 2.205332 7.699718 9.089161 10.255520 3.514725 1.106349 11.606749 12.419436 12.231811 13.686877 13.515375 14.219226 4.829945 4.355735 4.997834 5.385779 2.475202 3.181312 6.699626 6.995824 2.517724 7.828285 7.589354 9.386341 9.183857 10.320617 10.167557 3.782458 4.382523 3.846089 1.788092 1.789621 0.000000 4.619580 8.180703 6.994764 9.453974 5.742457 10.732982 4.654066 3.501699 2.766572 10.789905 11.982933 2.176712 1.097843 3.421744 2.165774 3.910603 3.446807 7.996919 8.510626 7.431433 6.872679 9.733514 9.374170 6.187086 5.498465 10.924970 4.483408 5.284371 3.082849 4.165568 2.508363 3.742101 11.801958 10.074102 10.734924 11.996244 12.900312 12.155790 0.000000 4.619765 8.187144 7.031109 9.506583 5.729281 10.717115 4.672627 3.472937 2.768695 11.224316 11.941333 2.176722 3.421747 1.097913 3.910535 2.165925 3.446952 8.437422 8.020938 6.963183 7.473119 9.431789 9.865874 5.483617 6.114029 10.521365 5.314879 4.548828 4.094741 3.041252 3.755199 2.530893 12.157423 10.550503 11.545893 12.288465 12.814971 11.810291 4.335148 0.000000 2.696052 10.262726 9.197626 11.638253 7.808240 12.817447 6.848623 5.461097 4.739340 12.778962 14.155225 3.460286 2.176764 3.910237 1.097605 3.443218 2.185895 10.002027 10.451490 9.648185 9.197466 11.958206 11.641830 8.035876 7.486354 12.907894 6.864786 7.433591 4.995510 5.752041 4.802571 5.553019 13.726997 11.954324 12.794738 14.238732 15.013901 14.359961 2.489917 5.008102 0.000000 2.696227 10.268119 9.225641 11.681458 7.798730 12.804344 6.861497 5.442802 4.740712 13.149759 14.120100 3.460388 3.910344 2.176805 3.443229 1.097573 2.186055 10.359470 10.055123 9.290836 9.656667 11.712997 12.043339 7.505370 7.951768 12.566773 7.437255 6.927791 5.679269 4.994756 5.559843 4.817031 14.035454 12.360561 13.485736 14.487158 14.940540 14.067556 5.008137 2.490086 4.355365 0.000000 1.015195 11.978298 10.981461 13.430347 9.500600 14.537341 8.602074 7.091902 6.379211 14.541617 15.929100 4.877353 4.074339 4.563453 2.673855 3.378473 2.108322 11.763922 11.980839 11.347034 11.157449 13.701634 13.578498 9.485576 9.256963 14.476865 8.840499 9.049233 6.774150 7.042905 6.733327 6.963455 15.432672 13.656938 14.689920 16.134061 16.741527 16.086969 4.778537 5.513237 2.481019 3.708252 0.000000 1.015173 11.980351 10.990995 13.445534 9.497626 14.532948 8.606236 7.086341 6.379543 14.673652 15.916815 4.877291 4.563374 4.074280 3.378353 2.673762 2.108253 11.887368 11.844483 11.227087 11.311815 13.616704 13.718135 9.310148 9.411264 14.356453 9.024005 8.887091 6.986650 6.807782 6.962597 6.740339 15.543663 13.801272 14.935593 16.222543 16.715464 15.983367 5.513012 4.778664 3.708049 2.481079 1.743776 0.000000 1.7272239 0.0846626 0.0836943 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= 209 209 209 209 209 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 12246 NPrTT= 60469 LenC2= 9323 LenP2D= 29121. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.72D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 208 208 208 208 208 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -679.234066561854 -679.394703670478 -0.160637108624 -679.695083889708 -0.300380219230 -679.690634689239 0.004449200469 -679.702822380626 -0.012187691387 -679.703203291611 -0.000380910985 -679.703209842343 -0.000006550732 -679.703186600309 0.000023242035 -679.703186618568 -0.000000018259 -679.703186823968 -0.000000205400 -679.703186850240 -0.000000026272 -679.703186853158 -0.000000002917 -679.703186853428 -0.000000000270 -679.703186853497 -0.000000000069 -679.703186853468 0.000000000029 -679.703186853 15 6.768644954372e+02 -3.757634557033e+03 1.311027775095e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399654. IVT= 171854 IEndB= 171854 NGot= 402653184 MDV= 84948731 LenX= 84948731 LenY= 84898114 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.45230706e-01 2.32900027e-01 -2.11807960e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007999759 -0.003371766 0.002453358 -0.002097007 -0.003198677 0.003262140 0.003929187 0.003335607 -0.003286977 -0.002771063 0.006223154 -0.005353168 0.004397239 -0.007707051 0.004541507 0.002339327 -0.003906585 0.007369264 -0.000787703 0.008967108 -0.006769477 0.004551007 -0.006891024 0.004977891 -0.005373255 0.000473876 -0.000379592 -0.001484158 0.003683096 -0.003519754 0.002224934 -0.001855146 -0.003875720 0.029982500 -0.016996081 0.012478308 -0.010198609 0.010619767 0.003594893 -0.010666135 -0.000578827 -0.010571087 0.003977306 0.010584738 0.014900708 0.002874796 -0.012137251 -0.014006088 -0.032415434 0.013283921 -0.009418307 0.000184040 0.008110302 0.001655006 -0.000323968 0.001343142 -0.008502109 -0.000230958 -0.008207892 -0.001915439 0.000633145 -0.001370236 0.008176193 0.001219931 -0.007652948 -0.002258564 0.001617215 -0.000103907 0.008247617 -0.001631318 0.001112985 -0.007858134 -0.000387941 0.007845060 0.001873414 -0.001475310 -0.000404015 -0.008593064 0.001016893 -0.000864615 0.007908510 0.000438262 -0.007839834 -0.001636490 -0.001324869 0.006710430 0.001712807 -0.002087326 0.000105134 -0.006712290 0.003172511 0.001464451 0.006546215 0.002887706 -0.006219564 -0.003158404 0.006212167 0.003175790 -0.001321844 -0.005802090 0.004373628 -0.001199785 -0.000684494 0.000210471 0.007661127 0.000334546 0.000057630 0.007301153 0.006454875 0.003128940 -0.001808513 0.001146955 -0.007455578 -0.001359659 0.004150353 0.000794705 0.005389330 0.003883182 -0.005205038 -0.002240071 -0.004734700 0.005016014 0.002647541 -0.005049850 -0.001184497 -0.005203119 -0.003025101 0.002183784 0.000283587 -0.003076548 0.000346799 -0.002032915 0.032415434 0.006763080 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -679.713945509456 -679.713952234405 -0.000006724948 -679.713952234825 -0.000000000420 -679.713952240443 -0.000000005619 -679.713952241564 -0.000000001121 -679.713952241831 -0.000000000267 -679.713952241870 -0.000000000039 -679.713952242 7 6.758583096953e+02 -3.723140781570e+03 1.294372870040e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399654. IVT= 171854 IEndB= 171854 NGot= 402653184 MDV= 84948731 LenX= 84948731 LenY= 84898114 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= 25200 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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 -13.998596 -9.939228 -9.892787 -9.889299 -9.889246 -9.888652 -9.888241 -9.888185 -9.883588 -9.880068 -9.879986 -9.879816 -9.879529 -9.879515 -9.879115 -9.873432 -9.872838 -0.829628 -0.752291 -0.728173 -0.713777 -0.690216 -0.661281 -0.659990 -0.628165 -0.603739 -0.590057 -0.548952 -0.544209 -0.517605 -0.505602 -0.502879 -0.486988 -0.464095 -0.463092 -0.420267 -0.406811 -0.404871 -0.391522 -0.380916 -0.376650 -0.372244 -0.363255 -0.359037 -0.354459 -0.347042 -0.335177 -0.328330 -0.325992 -0.316374 -0.311621 -0.306919 -0.293757 -0.291395 -0.282105 -0.280993 -0.274588 -0.271177 -0.265977 -0.265175 -0.263763 -0.255116 -0.243060 -0.210237 -0.158220 -0.022729 -0.003110 0.063598 0.087613 0.092398 0.095957 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.15902 0.83144 0.80898 0.75485 1.01211 1.10777 1.03703 0.28477 0.40372 0.29889 1.17430 0.81421 0.72331 0.62029 0.86033 0.89442 0.89858 0.04974 0.17643 0.18070 1.17431 0.81421 0.72329 0.62070 0.85967 0.89039 0.90028 0.04881 0.16636 0.18502 1.17433 0.81419 0.72423 0.62645 0.85926 0.89339 0.89409 0.04486 0.16510 0.17941 1.17431 0.81421 0.72344 0.61963 0.85894 0.89085 0.90101 0.05146 0.16667 0.18730 1.17436 0.81418 0.72487 0.54462 0.85437 0.84757 0.89651 0.01547 0.00713 0.14239 1.17431 0.81421 0.72354 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0.000001857 0.000003626 -0.000001463 0.000006556 0.000003315 -0.000007491 -0.000001592 -0.000001828 -0.000000847 -0.000000254 -0.000002748 0.000000360 0.000000025 -0.000003945 -0.000000962 -0.000001194 -0.000004684 0.000000431 0.000000007 206.1778999999999 AuxInfo=1/0/N:10,11,5,3,7,2,8,4,9,13,14,15,16,6,12,17,1/E:(1,2)(10,11)(12,13)/CRV:10.3,11.3,12.3,13.3,15.3,16.3/rA:44NCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s7;s8;s6;s6;s9;s12;s12;s13;s14;s1s15s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s14;s15;s16;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000110201 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C16H27N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 206.1778999999999 0 1 AuxInfo=1/0/N:10,11,5,3,7,2,8,4,9,13,14,15,16,6,12,17,1/E:(1,2)(10,11)(12,13)/CRV:10.3,11.3,12.3,13.3,15.3,16.3/rA:44NCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s7;s8;s6;s6;s9;s12;s12;s13;s14;s1s15s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s14;s15;s16;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22594.inp" -scrdir="/scratch/" chk=000110201-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 000110201 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000133 0.000039 0.073443 0.026090 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.178449e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1073.1956307768 224 516 224 65 65 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 44 44 44 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 0 206.1778999999999 AuxInfo=1/0/N:10,11,5,3,7,2,8,4,9,13,14,15,16,6,12,17,1/E:(1,2)(10,11)(12,13)/CRV:10.3,11.3,12.3,13.3,15.3,16.3/rA:44NCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s7;s8;s6;s6;s9;s12;s12;s13;s14;s1s15s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s14;s15;s16;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.469188 0.000000 10.454502 1.545870 0.000000 12.923395 1.545858 2.579124 0.000000 8.968595 2.581732 1.545404 3.962919 0.000000 14.038696 2.612554 3.984108 1.552805 5.193366 0.000000 8.049810 3.966382 2.584035 5.163129 1.545404 6.535036 0.000000 6.528988 5.161205 3.964325 6.506581 2.579540 7.772835 1.544596 0.000000 5.799561 6.515832 5.169975 7.749000 3.969847 9.106872 2.585980 1.554390 0.000000 14.130264 3.168952 4.608919 2.572898 5.594107 1.548201 7.014002 8.109759 9.513125 0.000000 15.419114 3.953915 5.115105 2.546880 6.480827 1.547523 7.696167 9.038195 10.281104 2.542092 0.000000 4.278755 7.725466 6.490465 9.053607 5.143925 10.337178 3.942902 2.564489 1.521579 10.639361 11.589202 0.000000 3.741649 8.421579 7.241533 9.758848 5.889018 11.018024 4.780908 3.422375 2.563405 11.149982 12.300914 1.418777 0.000000 3.741669 8.425164 7.261269 9.787460 5.881928 11.009477 4.791108 3.406039 2.564769 11.387208 12.278378 1.418823 2.422755 0.000000 2.456586 9.625708 8.522141 11.013979 7.107957 12.213857 6.094631 4.653214 3.866935 12.281629 13.544286 2.471640 1.409473 2.812680 0.000000 2.456637 9.629013 8.539202 11.039707 7.102167 12.206214 6.102828 4.641236 3.867942 12.499548 13.523761 2.471777 2.812819 1.409527 2.445509 0.000000 1.399552 10.197908 9.126269 11.625648 7.664459 12.787822 6.682504 5.177112 4.400082 12.935813 14.137581 2.879204 2.459579 2.459589 1.424619 1.424723 0.000000 11.330055 1.108686 2.173150 2.188789 2.790366 2.894844 4.238656 5.253091 6.675150 2.864721 4.338374 7.775086 8.307833 8.547941 9.456949 9.670674 10.105099 0.000000 11.414664 1.110702 2.180108 2.180240 2.819934 2.813507 4.257542 5.292456 6.702241 3.477268 4.201810 7.823804 8.617752 8.351220 9.752083 9.515287 10.181193 1.776670 0.000000 10.749093 2.181307 1.110359 2.815081 2.181177 4.245457 2.810880 4.259337 5.289369 5.176633 5.172306 6.680923 7.590635 7.338412 8.891320 8.675065 9.397548 3.090679 2.527672 0.000000 10.698713 2.180443 1.110454 2.798599 2.180055 4.280638 2.816341 4.248356 5.288378 4.774042 5.255763 6.659972 7.273921 7.597715 8.604867 8.882925 9.353889 2.537431 3.095758 1.775841 0.000000 13.135956 2.171986 2.762462 1.110611 4.220871 2.178105 5.235616 6.654668 7.785046 3.516906 2.693965 9.152972 9.979014 9.815850 11.265008 11.119485 11.810009 3.094112 2.553503 2.538841 3.054168 0.000000 13.129335 2.182398 2.840260 1.111335 4.266529 2.181222 5.312296 6.702571 7.856063 2.796561 2.814579 9.196417 9.795493 10.061840 11.086545 11.324878 11.816073 2.519387 3.096886 3.193113 2.605019 1.777325 0.000000 8.882085 2.806868 2.180534 4.254952 1.110224 5.299092 2.180031 2.817283 4.261364 5.768524 6.641463 5.278746 6.150601 5.765638 7.260949 6.934918 7.626482 3.102960 2.588414 2.540882 3.095918 4.440663 4.802306 0.000000 8.819833 2.812336 2.179536 4.246986 1.110272 5.333213 2.179288 2.796331 4.252684 5.418780 6.710319 5.247094 5.750893 6.088398 6.904409 7.190711 7.570508 2.563047 3.153846 3.095990 2.531478 4.754404 4.434087 1.775394 0.000000 13.930084 2.796512 4.215379 2.166247 5.256876 1.111750 6.652033 7.796351 9.174034 2.167301 2.167161 10.344070 11.104738 10.884835 12.250320 12.049600 12.709440 3.181037 2.539172 4.374364 4.762668 2.530644 3.083423 5.126711 5.469026 0.000000 8.377508 4.250984 2.803762 5.268897 2.180608 6.715491 1.110651 2.179541 2.816648 7.124995 7.782629 4.223396 4.842720 5.292065 6.223969 6.583000 7.002051 4.440242 4.788522 3.116629 2.578713 5.382550 5.183352 3.095970 2.543366 7.007232 0.000000 8.412256 4.260838 2.823900 5.296229 2.181201 6.705647 1.110627 2.181366 2.809243 7.406938 7.745292 4.236736 5.286143 4.888984 6.589716 6.272683 7.032660 4.780003 4.445171 2.594741 3.158264 5.133150 5.525031 2.529004 3.095862 6.757571 1.775989 0.000000 6.337486 5.286638 4.254429 6.685033 2.820015 7.871271 2.183728 1.109048 2.182328 7.994528 9.205452 2.776713 3.184543 3.768392 4.344654 4.793226 5.051135 5.142951 5.489611 4.794533 4.434140 7.006139 6.807435 3.160269 2.579962 7.949226 2.533871 3.099098 0.000000 6.382384 5.286070 4.263580 6.700882 2.811850 7.854655 2.185053 1.109112 2.183556 8.236043 9.167944 2.802892 3.828077 3.182190 4.854794 4.358904 5.093730 5.427778 5.182175 4.472509 4.792942 6.813327 7.066918 2.593836 3.113149 7.720490 3.098802 2.547032 1.773538 0.000000 6.279243 6.668385 5.254980 7.791914 4.235442 9.211474 2.786214 2.175906 1.108667 9.575020 10.317299 2.168063 2.713729 3.424814 4.104810 4.610432 4.903160 6.786186 7.027499 5.424089 5.137659 7.852449 7.742094 4.774550 4.437183 9.409138 2.558967 3.095832 2.537539 3.089453 0.000000 6.283062 6.690009 5.289533 7.833141 4.247647 9.221452 2.812357 2.176789 1.108744 9.797524 10.312245 2.169500 3.418029 2.727131 4.606739 4.115468 4.906660 7.021999 6.807940 5.174000 5.481430 7.712211 8.001392 4.430889 4.777731 9.237890 3.150605 2.579293 3.089232 2.519274 1.777362 0.000000 15.023215 4.175388 5.660067 3.535888 6.603963 2.201187 8.056985 9.110603 10.542854 1.106214 2.763966 11.633662 12.142255 12.336775 13.237546 13.418012 13.859808 3.879064 4.310589 6.177870 5.872322 4.356952 3.806842 6.684440 6.412472 2.531115 8.209362 8.434969 8.978737 9.173813 10.640152 10.823871 0.000000 13.263174 2.866843 4.311637 2.855240 5.028266 2.212854 6.507583 7.453586 8.913547 1.104724 3.517399 9.941212 10.404856 10.665543 11.475423 11.714662 12.109992 2.274097 3.080188 5.030561 4.578615 3.882727 3.179846 5.141537 4.711481 2.515955 6.692309 7.009253 7.251257 7.531859 9.032453 9.274824 1.785163 0.000000 14.330802 3.543724 4.781390 2.827149 5.831079 2.195806 7.143498 8.284423 9.618069 1.107813 2.824677 10.776941 11.196752 11.639043 12.360068 12.765962 13.120238 3.142088 4.130371 5.413537 4.686307 3.803643 2.594588 6.199211 5.582413 3.095440 7.081994 7.592256 8.112106 8.551828 9.552850 9.951106 1.788167 1.788963 0.000000 15.668850 4.299292 5.305499 2.814342 6.734190 2.197376 7.857147 9.246779 10.425325 2.817778 1.107550 11.769235 12.404424 12.563363 13.680513 13.826261 14.369135 4.584513 4.791071 5.425280 5.211208 3.037532 2.627666 7.064430 6.903729 3.096809 7.786036 7.952977 9.368826 9.503278 10.343388 10.496004 3.133820 3.849239 2.648433 0.000000 16.235586 4.797263 6.078157 3.519860 7.367115 2.205400 8.654544 9.942124 11.237048 2.781278 1.106183 12.503843 13.203954 13.157520 14.413060 14.370270 14.982263 5.066481 4.908432 6.171492 6.272332 3.724871 3.828190 7.445069 7.533902 2.526763 8.785757 8.729626 10.069174 10.012937 11.310932 11.287309 2.542800 3.790608 3.168681 1.787728 0.000000 15.523841 4.208006 5.180034 2.792587 6.593322 2.205332 7.699718 9.089162 10.255520 3.514725 1.106349 11.606750 12.419436 12.231811 13.686878 13.515375 14.219226 4.829946 4.355735 4.997834 5.385779 2.475202 3.181312 6.699627 6.995824 2.517724 7.828286 7.589354 9.386341 9.183858 10.320618 10.167557 3.782458 4.382523 3.846090 1.788093 1.789621 0.000000 4.619580 8.180703 6.994764 9.453974 5.742458 10.732983 4.654066 3.501698 2.766572 10.789906 11.982933 2.176712 1.097843 3.421743 2.165775 3.910602 3.446807 7.996918 8.510627 7.431433 6.872679 9.733514 9.374170 6.187086 5.498465 10.924970 4.483407 5.284371 3.082849 4.165568 2.508363 3.742101 11.801958 10.074102 10.734924 11.996243 12.900312 12.155791 0.000000 4.619765 8.187144 7.031109 9.506584 5.729280 10.717116 4.672627 3.472938 2.768695 11.224316 11.941334 2.176722 3.421747 1.097914 3.910535 2.165924 3.446952 8.437421 8.020938 6.963183 7.473120 9.431789 9.865874 5.483617 6.114029 10.521365 5.314879 4.548829 4.094741 3.041252 3.755199 2.530893 12.157423 10.550504 11.545893 12.288465 12.814971 11.810291 4.335148 0.000000 2.696052 10.262726 9.197626 11.638253 7.808241 12.817448 6.848623 5.461097 4.739340 12.778962 14.155226 3.460286 2.176764 3.910237 1.097605 3.443217 2.185895 10.002027 10.451490 9.648185 9.197466 11.958206 11.641830 8.035875 7.486354 12.907894 6.864786 7.433591 4.995510 5.752041 4.802571 5.553020 13.726997 11.954325 12.794738 14.238732 15.013901 14.359962 2.489918 5.008102 0.000000 2.696227 10.268119 9.225641 11.681458 7.798730 12.804345 6.861497 5.442802 4.740713 13.149760 14.120101 3.460388 3.910345 2.176805 3.443229 1.097573 2.186055 10.359469 10.055123 9.290836 9.656668 11.712997 12.043339 7.505370 7.951768 12.566773 7.437255 6.927791 5.679269 4.994756 5.559843 4.817031 14.035455 12.360561 13.485736 14.487158 14.940540 14.067557 5.008137 2.490086 4.355365 0.000000 1.015195 11.978298 10.981461 13.430347 9.500601 14.537342 8.602074 7.091902 6.379211 14.541618 15.929100 4.877352 4.074340 4.563453 2.673855 3.378473 2.108322 11.763922 11.980840 11.347034 11.157449 13.701634 13.578498 9.485576 9.256963 14.476865 8.840499 9.049233 6.774150 7.042905 6.733327 6.963455 15.432673 13.656939 14.689920 16.134061 16.741528 16.086970 4.778537 5.513237 2.481018 3.708252 0.000000 1.015174 11.980351 10.990996 13.445534 9.497627 14.532949 8.606236 7.086341 6.379544 14.673653 15.916816 4.877291 4.563375 4.074281 3.378353 2.673763 2.108253 11.887368 11.844484 11.227088 11.311816 13.616705 13.718136 9.310148 9.411265 14.356454 9.024006 8.887092 6.986651 6.807783 6.962598 6.740340 15.543664 13.801272 14.935594 16.222543 16.715464 15.983368 5.513013 4.778664 3.708049 2.481080 1.743776 0.000000 C16H27N 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 0 206.1778999999999 AuxInfo=1/0/N:10,11,5,3,7,2,8,4,9,13,14,15,16,6,12,17,1/E:(1,2)(10,11)(12,13)/CRV:10.3,11.3,12.3,13.3,15.3,16.3/rA:44NCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s7;s8;s6;s6;s9;s12;s12;s13;s14;s1s15s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s14;s15;s16;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7272237 0.0846626 0.0836943 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= 12246 NPrTT= 60469 LenC2= 9323 LenP2D= 29121. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.72D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 207 207 208 208 208 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -679.277968466569 -679.424800670991 -0.146832204422 -679.704913920464 -0.280113249472 -679.698385172233 0.006528748231 -679.713563100774 -0.015177928542 -679.713996484991 -0.000433384217 -679.714002841936 -0.000006356945 -679.713950717176 0.000052124759 -679.713950721252 -0.000000004075 -679.713950975894 -0.000000254642 -679.713951003451 -0.000000027557 -679.713951009292 -0.000000005840 -679.713951010075 -0.000000000784 -679.713951010139 -0.000000000064 -679.713951010140 -0.000000000001 -679.713951010 15 6.758582541786e+02 -3.723140795399e+03 1.294372959434e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400034. IVT= 172234 IEndB= 172234 NGot= 402653184 MDV= 84948351 LenX= 84948351 LenY= 84897734 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= 25200 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323240634. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 2.97D+02 1.15D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 8.94D+01 2.34D+00. 132 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 2.29D-01 8.20D-02. 131 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 6.06D-05 1.43D-03. 56 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 4.64D-09 8.70D-06. 4 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 3.84D-13 7.11D-08. 1 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 2.79D-16 2.09D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 588 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.740 -25.761 147.420 11.920 9.532 155.245 341.030 -60.687 255.328 29.671 31.599 300.258 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2323.100S Wed Aug 9 23:52:02 2017 -13.99860 -9.93922 -9.89278 -9.88930 -9.88925 -9.88865 -9.88824 -9.88819 -9.88359 -9.88007 -9.87999 -9.87982 -9.87953 -9.87951 -9.87912 -9.87343 -9.87283 -0.82963 -0.75231 -0.72817 -0.71378 -0.69022 -0.66128 -0.65998 -0.62816 -0.60374 -0.59006 -0.54895 -0.54421 -0.51760 -0.50560 -0.50288 -0.48699 -0.46409 -0.46311 -0.42026 -0.40681 -0.40487 -0.39152 -0.38091 -0.37665 -0.37224 -0.36325 -0.35903 -0.35446 -0.34704 -0.33518 -0.32833 -0.32599 -0.31637 -0.31162 -0.30692 -0.29376 -0.29140 -0.28210 -0.28099 -0.27459 -0.27118 -0.26598 -0.26517 -0.26376 -0.25511 -0.24306 -0.21024 -0.15822 -0.02273 -0.00311 0.06359 0.08761 0.09240 0.09595 0.10020 0.10885 0.11219 0.11287 0.11481 0.12179 0.12528 0.13586 0.14257 0.14472 0.15182 0.15475 0.16151 0.16458 0.16612 0.16879 0.16973 0.17313 0.17525 0.18150 0.18615 0.19481 0.19549 0.20111 0.20186 0.20699 0.20944 0.21663 0.22025 0.23104 0.23608 0.24211 0.24674 0.25068 0.25749 0.26389 0.26961 0.28212 0.29535 0.29656 0.30110 0.30598 0.30824 0.31390 0.31518 0.31995 0.32821 0.33609 0.34130 0.34636 0.34929 0.35280 0.35779 0.36316 0.37200 0.38245 0.38408 0.39005 0.39976 0.40229 0.40647 0.41735 0.42454 0.42625 0.43971 0.44700 0.45009 0.45389 0.45814 0.46788 0.47800 0.48325 0.49916 0.50394 0.50906 0.51891 0.53269 0.53737 0.55211 0.56121 0.56513 0.59191 0.60375 0.61826 0.64422 0.66553 0.68846 0.70150 0.72365 0.77099 0.77274 0.81081 0.81163 0.84704 0.86165 0.89537 0.90944 0.92130 0.94950 0.95969 0.96144 0.96954 0.98289 0.98830 0.99443 1.00350 1.02590 1.03554 1.04627 1.05470 1.05789 1.06654 1.08457 1.09472 1.11048 1.12294 1.13638 1.14634 1.14882 1.16864 1.17084 1.17526 1.18864 1.20347 1.20833 1.22088 1.26221 1.28619 1.32034 1.32678 1.37612 1.38415 1.42080 1.44790 1.49670 1.56084 22.33924 22.49270 22.54095 22.56232 22.59287 22.59632 22.63122 22.64336 22.65580 22.67423 22.68708 22.69588 22.70146 22.70298 22.71960 22.79841 31.50147 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 N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.698636 -0.392386 -0.383035 -0.375341 -0.387853 -0.021303 -0.367585 -0.384205 -0.575320 -0.716170 -0.716363 0.522985 -0.409755 -0.406343 -0.415442 -0.416378 0.478426 0.202662 0.188283 0.191494 0.192722 0.188404 0.187651 0.194438 0.193687 0.191495 0.190998 0.191799 0.207778 0.206581 0.200744 0.201962 0.209357 0.222659 0.202689 0.205517 0.210869 0.212297 0.225150 0.224928 0.209837 0.209876 0.300417 0.300411 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 N C C C C C C C C C C C C C C C C -0.097807 -0.001441 0.001181 0.000714 0.000272 0.170192 0.015211 0.030154 -0.172613 -0.081466 -0.087680 0.522985 -0.184606 -0.181415 -0.205605 -0.206502 0.478426 0.00000 -6.10184340e-01 3.33669160e-01 -1.86323174e-01 2.48739620e+02 -2.57606883e+01 1.47419733e+02 1.19199562e+01 9.53185654e+00 1.55245052e+02 -19.0138 -9.5124 -3.9844 -0.0012 -0.0009 0.0008 4.0275 14.7353 24.1597 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -12.7967 5.4929 24.1428 33.5258 54.7014 64.4400 83.3113 105.1210 131.2571 136.5855 141.7383 148.4501 200.4428 216.5823 237.3519 265.0252 291.3664 306.5352 330.0819 356.7638 361.6988 390.2222 390.6406 409.2638 412.5297 466.8101 471.3181 506.8414 550.2475 640.4986 719.3946 725.2572 728.7714 751.9163 770.1460 800.1005 815.6329 818.1762 821.9805 834.3767 878.8705 913.8777 932.9154 934.6341 949.9104 951.2767 965.4439 993.7716 1000.7038 1003.7897 1010.6399 1027.6740 1048.7674 1064.2215 1075.4706 1078.7817 1081.1054 1134.2572 1136.2024 1176.1956 1180.5400 1186.7908 1207.2156 1212.5613 1219.4065 1246.6891 1249.8539 1274.8321 1277.6154 1281.3042 1289.0600 1292.1572 1306.9921 1310.0573 1319.3851 1327.6094 1329.6845 1342.0491 1350.6273 1351.4409 1376.2033 1384.3387 1392.1675 1432.5034 1453.7802 1459.1239 1461.1599 1464.2539 1468.5833 1470.8155 1473.1463 1480.5258 1481.7725 1486.6560 1488.1410 1519.3558 1582.4522 1631.4144 1643.1302 2943.3983 2947.3239 2949.1082 2951.8643 2954.8957 2961.4655 2963.3081 2963.9996 2968.9537 2972.0766 2982.3097 2989.1334 2996.7895 3007.9321 3019.9800 3035.7358 3044.5144 3055.3194 3062.9171 3065.7707 3074.0104 3103.9092 3105.7341 3126.3933 3133.6166 3569.9202 3710.8310 2.6517 3.6302 4.2641 3.0445 2.0100 3.7524 2.3884 1.9082 3.5694 2.1449 2.5216 2.8322 1.1513 2.3662 1.1975 3.3310 2.4662 1.2235 3.3144 1.0473 3.0329 2.5635 2.6391 2.6821 2.3075 3.0716 3.0709 3.1663 2.7430 6.6109 1.0653 3.3472 1.0946 1.1678 3.8142 1.5139 1.3640 1.7292 2.1164 3.8826 1.3025 1.1804 1.4852 1.6897 1.3613 1.3614 1.5086 3.7306 3.6462 3.2021 1.4537 1.2572 2.8679 3.5785 2.2739 1.2928 2.1902 1.1967 2.3553 1.7232 1.9409 1.0951 1.2875 1.5424 2.3125 1.3379 1.3397 1.1923 1.0774 1.2717 1.1051 1.1366 1.4818 2.6338 1.2530 1.4601 1.4307 1.5273 1.6770 1.5905 1.2187 5.4211 1.2154 3.2170 1.0726 1.0732 1.0699 1.0824 1.0470 1.0724 1.0818 1.0815 1.0715 1.0870 1.0640 3.1291 6.6562 1.6399 2.4524 1.0616 1.0588 1.0589 1.0731 1.0657 1.0600 1.0574 1.0377 1.0366 1.0591 1.0961 1.0970 1.1009 1.1018 1.1043 1.1048 1.1046 1.0993 1.0990 1.0993 1.0985 1.0865 1.0864 1.0962 1.0971 1.0446 1.1040 0.0003 0.0001 0.0015 0.0020 0.0035 0.0092 0.0098 0.0124 0.0362 0.0236 0.0298 0.0368 0.0273 0.0654 0.0397 0.1378 0.1234 0.0677 0.2128 0.0785 0.2338 0.2300 0.2373 0.2647 0.2314 0.3944 0.4019 0.4792 0.4893 1.5979 0.3248 1.0373 0.3425 0.3890 1.3329 0.5710 0.5346 0.6820 0.8425 1.5926 0.5928 0.5808 0.7616 0.8696 0.7237 0.7258 0.8285 2.1707 2.1513 1.9010 0.8748 0.7823 1.8586 2.3879 1.5496 0.8864 1.5082 0.9071 1.7915 1.4045 1.5938 0.9088 1.1056 1.3361 2.0260 1.2252 1.2331 1.1416 1.0362 1.2301 1.0819 1.1181 1.4913 2.6633 1.2851 1.5163 1.4904 1.6208 1.8024 1.7115 1.3599 6.1210 1.3879 3.8895 1.3357 1.3463 1.3458 1.3674 1.3304 1.3668 1.3832 1.3968 1.3861 1.4154 1.3883 4.2559 9.8206 2.5715 3.9012 5.4189 5.4188 5.4260 5.5089 5.4823 5.4775 5.4709 5.3714 5.3833 5.5122 5.7438 5.7749 5.8252 5.8735 5.9338 5.9985 6.0327 6.0460 6.0745 6.0874 6.1162 6.1673 6.1742 6.3127 6.3471 7.8440 8.9573 0.0037 0.0704 0.3060 0.1811 0.0687 0.8069 0.0970 0.0243 1.8965 0.1253 0.5875 0.5653 0.0758 1.4268 0.3718 1.2984 1.9524 310.2416 9.4519 0.0127 0.9451 1.0420 1.3762 0.0237 0.7338 0.4553 0.4970 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