Gaussian 09 GINC-KIMIK2068 CBGUSER 000097178 EM64L-G09RevD.01 28-Jun-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 124.09570000000001 0 1 AuxInfo=1/0/N:10,9,7,8,5,6,3,4,2,1/E:(3,4)(5,6)(7,8)/rA:28OCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5;s6;s7s8;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28525.inp" -scrdir="/scratch/" chk=000097178.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 000097178 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 16 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 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 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 10 10 10 2 28 3 4 10 5 11 12 6 13 14 7 15 16 8 17 18 9 19 20 9 21 22 23 24 25 26 27 1.4395 0.9716 1.5403 1.5388 1.5339 1.5331 1.0945 1.1001 1.5267 1.0965 1.1003 1.5304 1.0985 1.0943 1.528 1.0985 1.0965 1.5299 1.0974 1.0979 1.529 1.0986 1.094 1.0955 1.0984 1.0962 1.0959 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 4 2 2 2 5 5 11 2 2 2 6 6 13 3 3 3 7 7 15 4 4 4 8 8 17 5 5 5 9 9 19 6 6 6 9 9 21 7 7 7 8 8 23 2 2 2 25 25 26 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 28 3 4 10 4 10 10 5 11 12 11 12 12 6 13 14 13 14 14 7 15 16 15 16 16 8 17 18 17 18 18 9 19 20 19 20 20 9 21 22 21 22 22 8 23 24 23 24 24 25 26 27 26 27 27 108.6457 106.1499 106.4542 106.9348 115.888 109.4087 111.4543 115.2853 111.3757 107.2567 110.578 106.5765 105.0791 118.0105 110.203 107.5975 109.6821 107.2164 103.0038 114.3639 107.2592 112.5558 106.396 110.2078 105.4197 117.5994 107.0034 109.9076 107.5381 108.7578 105.3128 116.7 109.469 107.4262 109.4565 107.4265 105.7799 115.0692 106.5191 110.7183 107.874 111.3043 104.6633 114.6609 110.6876 106.4258 111.6392 107.2892 105.5215 110.7416 110.8102 112.005 106.2286 108.2682 108.5754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 28 1 1 1 4 4 4 10 10 10 1 1 1 3 3 3 10 10 10 1 1 1 3 3 3 4 4 4 2 2 2 11 11 11 12 12 12 2 2 2 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 1 1 1 2 2 2 2 2 2 2 2 2 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 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 9 9 9 9 9 9 9 9 9 3 4 10 5 11 12 5 11 12 5 11 12 6 13 14 6 13 14 6 13 14 25 26 27 25 26 27 25 26 27 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 9 21 22 9 21 22 9 21 22 8 23 24 8 23 24 8 23 24 7 23 24 7 23 24 7 23 24 67.6471 -56.3732 -175.6213 -72.621 160.3417 45.8776 45.304 -81.7332 163.8026 172.3202 45.283 -69.1812 -179.4152 53.5537 -58.0542 62.8283 -64.2028 -175.8107 -63.1581 169.8109 58.203 -55.9774 61.644 -176.9461 58.577 176.1983 -62.3917 -171.9405 -54.3191 67.0908 -103.9895 138.2888 22.7875 23.4501 -94.2716 150.2271 137.1338 19.4121 -96.0892 -63.1477 175.8256 61.9687 64.1328 -56.894 -170.7508 175.296 54.2692 -59.5876 69.5787 -55.3989 -169.8094 -172.2078 62.8145 -51.5959 -58.4018 176.6206 62.2101 -45.2053 -164.6883 82.0789 75.5435 -43.9395 -157.1722 -170.8894 69.6276 -43.6051 -69.0591 58.3217 172.4976 55.9248 -176.6943 -62.5184 170.3292 -62.29 51.8859 102.5665 -24.3279 -139.4782 -138.7038 94.4019 -20.7485 -24.4206 -151.3149 93.5347 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 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 28 28 28 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= 4656 NPrTT= 22842 LenC2= 4571 LenP2D= 16339. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.98D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00216 0.00326 0.00449 0.00500 0.00602 0.00749 0.01139 0.01941 0.02101 0.03062 0.03242 0.03411 0.03700 0.04126 0.04502 0.04568 0.04681 0.04735 0.04882 0.05014 0.05379 0.05513 0.05669 0.06225 0.06781 0.07110 0.07308 0.07547 0.08347 0.08835 0.08881 0.08955 0.09032 0.09227 0.09292 0.09426 0.12565 0.12648 0.12829 0.12937 0.14375 0.15104 0.15755 0.15994 0.16017 0.16582 0.16734 0.18103 0.21735 0.23862 0.27261 0.27492 0.28365 0.28651 0.29062 0.29314 0.29669 0.29872 0.30327 0.32511 0.33674 0.33787 0.33847 0.33852 0.33869 0.33929 0.34030 0.34048 0.34075 0.34114 0.34179 0.34261 0.34317 0.34345 0.34676 0.35170 0.36324 0.53357 RFO step: Lambda=-2.70072494D-07. 1 2 3 0.00117626 0.00000302 0.00000000 0.00000310 0.00000074 0.00000074 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 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 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 2.83707 1.87555 2.94338 2.92998 2.90450 2.94136 2.09139 2.09224 2.92466 2.09633 2.09395 2.93244 2.09372 2.09968 2.93504 2.09641 2.09433 2.93531 2.09859 2.09727 2.94209 2.09429 2.09184 2.09687 2.09450 2.08674 2.08596 2.08668 1.88396 1.88506 1.86241 1.80391 2.00944 1.92854 1.95983 2.03902 1.91204 1.83650 1.90413 1.91062 1.85194 2.06896 1.89142 1.85354 1.90035 1.89133 1.84571 2.01967 1.89303 1.93085 1.86743 1.90597 1.83694 2.04964 1.86118 1.91177 1.88176 1.90183 1.84669 2.06370 1.88640 1.88292 1.88727 1.88177 1.85101 2.01271 1.86830 1.92649 1.90496 1.90338 1.83977 2.02006 1.91530 1.86347 1.91558 1.89665 1.84387 1.92028 1.92311 1.94076 1.88582 1.89350 1.89921 1.10312 -1.06671 -3.13622 -1.34768 2.75978 0.77553 0.73108 -1.44464 2.85429 2.97401 0.79829 -1.18597 -3.03315 1.07419 -0.90196 1.15874 -1.01711 -2.99326 -1.06853 3.03881 1.06265 -1.06430 1.01325 3.12060 0.94872 3.02627 -1.14957 -3.06489 -0.98734 1.12001 -1.77020 2.41528 0.40886 0.40952 -1.68819 2.58857 2.42906 0.33135 -1.67506 -1.11676 3.05469 1.06395 1.05472 -1.05702 -3.04777 3.05439 0.94265 -1.04810 1.17259 -0.97699 -2.97141 -2.99905 1.13456 -0.85985 -1.01925 3.11436 1.11995 -0.80214 -2.92515 1.36432 1.29884 -0.82417 -2.81787 -2.98779 1.17239 -0.82132 -1.14761 1.03170 3.02208 1.00153 -3.10234 -1.11196 2.99581 -1.10807 0.88231 1.74420 -0.43496 -2.44343 -2.43586 1.66816 -0.34030 -0.43433 -2.61349 1.66123 -0.00027 0.00003 0.00001 0.00001 0.00004 0.00003 0.00002 0.00001 -0.00001 0.00005 0.00000 0.00005 0.00001 0.00005 0.00003 0.00002 0.00003 -0.00001 0.00002 0.00002 0.00002 0.00000 0.00003 0.00002 0.00001 0.00001 0.00001 0.00003 0.00005 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00002 -0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00004 -0.00003 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00046 -0.00022 -0.00014 -0.00007 0.00000 0.00007 -0.00003 0.00018 -0.00005 0.00016 0.00020 0.00010 0.00014 -0.00005 -0.00001 0.00004 0.00007 -0.00002 -0.00006 0.00009 -0.00010 0.00015 0.00000 -0.00009 0.00011 0.00010 0.00011 -0.00006 0.00021 -0.00011 0.00009 0.00017 0.00004 0.00004 -0.00022 -0.00021 0.00061 -0.00017 -0.00024 0.00007 -0.00006 -0.00002 0.00025 0.00004 0.00009 -0.00007 -0.00035 0.00021 -0.00020 -0.00013 0.00001 -0.00007 0.00018 0.00001 -0.00006 -0.00008 -0.00006 0.00029 -0.00012 -0.00024 0.00017 -0.00008 0.00018 0.00007 -0.00009 -0.00026 0.00000 0.00010 0.00008 0.00018 -0.00010 0.00009 -0.00022 0.00024 -0.00011 0.00003 -0.00002 0.00034 0.00027 -0.00017 -0.00037 0.00001 -0.00010 -0.00238 -0.00242 -0.00230 0.00008 0.00004 -0.00009 0.00014 0.00010 -0.00003 -0.00008 -0.00013 -0.00025 -0.00023 -0.00057 -0.00030 -0.00018 -0.00052 -0.00025 -0.00008 -0.00042 -0.00015 0.00015 0.00008 0.00003 0.00013 0.00006 0.00001 0.00005 -0.00002 -0.00008 -0.00010 -0.00010 -0.00013 0.00038 0.00038 0.00035 0.00021 0.00021 0.00018 0.00010 0.00022 0.00044 0.00053 0.00064 0.00086 0.00012 0.00024 0.00045 -0.00026 -0.00047 -0.00041 -0.00038 -0.00059 -0.00052 -0.00019 -0.00041 -0.00034 -0.00018 -0.00011 -0.00005 -0.00029 -0.00023 -0.00016 -0.00032 -0.00026 -0.00019 0.00013 -0.00015 -0.00015 0.00034 0.00006 0.00006 0.00035 0.00008 0.00008 0.00031 0.00064 0.00071 0.00020 0.00053 0.00059 0.00022 0.00055 0.00062 -0.00033 0.00014 0.00013 0.00004 0.00002 0.00017 0.00003 -0.00006 0.00002 -0.00003 -0.00011 0.00005 -0.00007 0.00013 0.00004 0.00005 0.00001 -0.00007 0.00006 -0.00002 0.00011 -0.00010 0.00005 0.00009 -0.00006 -0.00004 -0.00003 0.00010 0.00025 0.00044 0.00007 0.00029 -0.00025 -0.00017 -0.00027 -0.00001 -0.00013 0.00012 -0.00007 -0.00002 0.00013 -0.00003 -0.00021 -0.00014 0.00010 0.00015 0.00015 -0.00013 0.00005 0.00012 0.00000 -0.00009 0.00006 -0.00016 0.00010 -0.00002 0.00011 -0.00011 0.00010 -0.00002 -0.00014 -0.00001 -0.00002 0.00007 0.00013 -0.00012 0.00014 -0.00009 0.00009 -0.00008 0.00007 -0.00018 -0.00007 0.00001 0.00004 0.00022 0.00000 -0.00013 -0.00019 0.00008 0.00015 0.00009 0.00000 -0.00422 -0.00422 -0.00408 -0.00045 -0.00024 -0.00040 -0.00020 0.00001 -0.00015 -0.00095 -0.00073 -0.00089 0.00076 0.00084 0.00083 0.00031 0.00039 0.00038 0.00102 0.00110 0.00108 -0.00073 -0.00074 -0.00081 -0.00014 -0.00015 -0.00023 -0.00086 -0.00087 -0.00094 -0.00030 -0.00026 -0.00042 -0.00054 -0.00050 -0.00066 -0.00044 -0.00040 -0.00056 0.00034 0.00022 0.00005 0.00011 -0.00001 -0.00018 0.00042 0.00030 0.00014 0.00008 0.00024 0.00017 0.00006 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-0.00020 -0.00048 -0.00006 0.00011 -0.00017 -0.00103 -0.00086 -0.00114 0.00053 0.00027 0.00053 0.00013 -0.00013 0.00013 0.00094 0.00067 0.00093 -0.00058 -0.00066 -0.00078 -0.00001 -0.00009 -0.00021 -0.00081 -0.00089 -0.00102 -0.00040 -0.00036 -0.00055 -0.00016 -0.00012 -0.00032 -0.00023 -0.00019 -0.00038 0.00044 0.00044 0.00049 0.00064 0.00063 0.00068 0.00055 0.00054 0.00059 -0.00018 -0.00023 -0.00024 -0.00031 -0.00037 -0.00038 -0.00010 -0.00016 -0.00017 -0.00108 -0.00117 -0.00122 -0.00108 -0.00117 -0.00121 -0.00099 -0.00107 -0.00112 0.00043 0.00001 -0.00003 0.00042 0.00000 -0.00004 0.00061 0.00019 0.00016 0.00060 0.00113 0.00106 0.00066 0.00119 0.00112 0.00078 0.00131 0.00123 2.83628 1.87547 2.94337 2.92995 2.90452 2.94161 2.09139 2.09235 2.92464 2.09646 2.09403 2.93259 2.09379 2.09976 2.93506 2.09649 2.09440 2.93522 2.09859 2.09734 2.94211 2.09434 2.09189 2.09687 2.09456 2.08680 2.08605 2.08673 1.88442 1.88539 1.86257 1.80437 2.00923 1.92842 1.95935 2.03881 1.91253 1.83645 1.90382 1.91067 1.85201 2.06891 1.89146 1.85344 1.90055 1.89141 1.84551 2.01975 1.89288 1.93084 1.86745 1.90582 1.83718 2.04950 1.86122 1.91167 1.88181 1.90201 1.84667 2.06345 1.88643 1.88283 1.88743 1.88192 1.85105 2.01234 1.86844 1.92650 1.90514 1.90349 1.83974 2.01997 1.91501 1.86373 1.91550 1.89690 1.84385 1.92050 1.92319 1.94066 1.88560 1.89360 1.89912 1.09651 -1.07334 3.14059 -1.34805 2.75958 0.77505 0.73103 -1.44453 2.85412 2.97298 0.79743 -1.18711 -3.03261 1.07446 -0.90143 1.15888 -1.01724 -2.99313 -1.06759 3.03948 1.06359 -1.06487 1.01260 3.11982 0.94871 3.02618 -1.14978 -3.06570 -0.98823 1.11899 -1.77060 2.41492 0.40831 0.40935 -1.68831 2.58826 2.42883 0.33117 -1.67544 -1.11631 3.05513 1.06444 1.05535 -1.05639 -3.04708 3.05493 0.94319 -1.04750 1.17241 -0.97723 -2.97165 -2.99936 1.13419 -0.86023 -1.01935 3.11420 1.11978 -0.80323 -2.92632 1.36311 1.29776 -0.82534 -2.81909 -2.98877 1.17132 -0.82244 -1.14718 1.03171 3.02206 1.00195 -3.10234 -1.11200 2.99642 -1.10788 0.88247 1.74481 -0.43383 -2.44237 -2.43520 1.66935 -0.33918 -0.43355 -2.61218 1.66247 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000269 0.000025 0.008929 0.001177 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.287309e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 10 10 10 2 28 3 4 10 5 11 12 6 13 14 7 15 16 8 17 18 9 19 20 9 21 22 23 24 25 26 27 1.5013 0.9925 1.5576 1.5505 1.537 1.5565 1.1067 1.1072 1.5477 1.1093 1.1081 1.5518 1.1079 1.1111 1.5532 1.1094 1.1083 1.5533 1.1105 1.1098 1.5569 1.1082 1.107 1.1096 1.1084 1.1043 1.1038 1.1042 -DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 1 3 3 4 2 2 2 5 5 11 2 2 2 6 6 13 3 3 3 7 7 15 4 4 4 8 8 17 5 5 5 9 9 19 6 6 6 9 9 21 7 7 7 8 8 23 2 2 2 25 25 26 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 28 3 4 10 4 10 10 5 11 12 11 12 12 6 13 14 13 14 14 7 15 16 15 16 16 8 17 18 17 18 18 9 19 20 19 20 20 9 21 22 21 22 22 8 23 24 23 24 24 25 26 27 26 27 27 107.9432 108.0063 106.7083 103.3564 115.1325 110.4975 112.2902 116.8275 109.5518 105.2234 109.0987 109.4707 106.1081 118.5426 108.3703 106.2002 108.8822 108.365 105.7514 115.7183 108.4627 110.6296 106.9961 109.204 105.249 117.4359 106.6375 109.5361 107.8166 108.967 105.8077 118.2416 108.0825 107.8832 108.1327 107.8176 106.0553 115.3199 107.0458 110.3795 109.1464 109.0559 105.4112 115.7407 109.7386 106.7692 109.7547 108.6698 105.6462 110.0239 110.186 111.1971 108.0495 108.4897 108.8169 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 28 28 28 1 1 1 4 4 4 10 10 10 1 1 1 3 3 3 10 10 10 1 1 1 3 3 3 4 4 4 2 2 2 11 11 11 12 12 12 2 2 2 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 1 1 1 2 2 2 2 2 2 2 2 2 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 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 9 9 9 9 9 9 9 9 3 4 10 5 11 12 5 11 12 5 11 12 6 13 14 6 13 14 6 13 14 25 26 27 25 26 27 25 26 27 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 9 21 22 9 21 22 9 21 22 8 23 24 8 23 24 8 23 24 7 23 24 7 23 24 7 23 63.2039 -61.1178 180.3081 -77.2164 158.1239 44.4344 41.8881 -82.7717 163.5388 170.3983 45.7385 -67.951 -173.7865 61.5467 -51.6786 66.3909 -58.2759 -171.5012 -61.2223 174.1108 60.8855 -60.9796 58.0552 178.7972 54.3578 173.3927 -65.8654 -175.6051 -56.5703 64.1717 -101.4251 138.3852 23.4258 23.4635 -96.7263 148.3144 139.1749 18.9852 -95.9742 -63.9853 175.0209 60.9597 60.4308 -60.5629 -174.6241 175.0035 54.0097 -60.0515 67.1842 -55.9777 -170.2491 -171.8328 65.0054 -49.266 -58.3985 178.4396 64.1682 -45.9595 -167.599 78.1701 74.4181 -47.2214 -161.4523 -171.1875 67.173 -47.0579 -65.7532 59.1122 173.1526 57.3836 -177.751 -63.7107 171.6471 -63.4876 50.5528 99.9355 -24.9216 -139.998 -139.5644 95.5785 -19.4978 -24.885 -149.7421 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 124.09570000000001 AuxInfo=1/0/N:10,9,7,8,5,6,3,4,2,1/E:(3,4)(5,6)(7,8)/rA:28OCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5;s6;s7s8;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.439530 0.000000 2.382909 1.540297 0.000000 2.386432 1.538807 2.609631 0.000000 3.070053 2.596174 1.533090 3.059113 0.000000 3.812976 2.627820 3.256713 1.526718 3.663371 0.000000 4.376110 3.575978 2.574565 3.561409 1.530423 3.550908 0.000000 4.558485 3.280698 3.170383 2.612882 3.255167 1.527992 2.574964 0.000000 4.678432 3.696414 3.257391 3.069318 2.605173 2.579209 1.529915 1.528972 0.000000 2.389881 1.533918 2.509119 2.539194 3.912270 3.170459 4.758153 3.946923 4.790294 0.000000 3.328512 2.190762 1.094520 3.060621 2.174376 3.206953 2.621180 2.815416 3.199086 2.655987 0.000000 2.476376 2.141950 1.100058 3.501052 2.126685 4.294508 3.369240 4.247645 4.283530 2.786294 1.742001 0.000000 2.585284 2.176174 2.906229 1.096525 2.794911 2.158913 3.272853 2.908631 2.808218 3.483121 3.539168 3.778518 0.000000 2.582323 2.145276 3.520043 1.100252 4.064143 2.129739 4.646200 3.511378 4.066434 2.734447 4.001910 4.264307 1.719262 0.000000 3.620864 3.399461 2.134574 4.094413 1.098503 4.741936 2.120850 4.238149 3.496164 4.598005 2.710138 2.201605 3.810491 5.052534 0.000000 2.767761 2.679882 2.198860 2.857439 1.094324 3.747157 2.167202 3.646585 2.861870 4.177601 3.055035 2.738055 2.260758 3.720352 1.744566 0.000000 4.509637 3.521901 4.243090 2.125636 4.424981 1.098465 4.172489 2.133764 2.928333 4.102584 4.267894 5.288066 2.429175 2.375515 5.521916 4.318877 0.000000 4.172673 2.910494 3.656616 2.161768 4.405235 1.096507 4.364147 2.148169 3.496947 2.880511 3.414545 4.587847 3.062724 2.454453 5.429771 4.612156 1.745029 0.000000 4.960406 4.014584 2.788163 4.213230 2.160118 3.995467 1.097428 2.794375 2.159512 4.937255 2.437953 3.453094 4.148178 5.312842 2.460168 3.068985 4.731256 4.609710 0.000000 5.076770 4.486143 3.483646 4.402281 2.134012 4.460765 1.097912 3.482987 2.133574 5.766450 3.645591 4.132014 3.892874 5.442546 2.354193 2.480734 4.926428 5.355035 1.750736 0.000000 5.595259 4.305533 4.246546 3.489894 4.290372 2.120429 3.388696 1.098581 2.139093 4.809306 3.781385 5.308402 3.773860 4.231860 5.236381 4.661516 2.309217 2.496999 3.482534 4.154407 0.000000 4.606992 3.229411 2.825195 3.061499 3.216836 2.171281 2.639989 1.094034 2.179485 3.638028 2.131266 3.791454 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0.02060 -0.01351 -0.01136 1 O 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 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 1 O 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|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 1.13228 0.85949 0.93997 0.91837 1.14430 1.22456 1.09793 0.40554 0.42436 0.29880 1.17447 0.81398 0.74943 0.43797 0.83550 0.84801 0.82768 0.04728 -0.02681 -0.05254 1.17426 0.81411 0.72571 0.62127 0.90093 0.89291 0.88828 0.10870 0.17454 0.15774 1.17427 0.81412 0.72506 0.63375 0.90407 0.89109 0.88505 0.14104 0.12498 0.19161 1.17426 0.81419 0.72523 0.60674 0.86838 0.91014 0.89760 0.07108 0.17317 0.15266 1.17426 0.81422 0.72504 0.60963 0.88016 0.89022 0.90638 0.10500 0.17777 0.15580 1.17428 0.81421 0.72727 0.59999 0.87738 0.87833 0.91184 0.13731 0.11410 0.20579 1.17425 0.81421 0.72577 0.60452 0.88426 0.89852 0.89589 0.12483 0.10515 0.17746 1.17426 0.81423 0.72611 0.60898 0.91150 0.86435 0.90100 0.14496 0.05600 0.16182 1.17420 0.81423 0.72722 0.69492 0.90679 0.92036 0.90443 0.20381 0.22814 0.19968 0.52025 0.28460 0.51633 0.25005 0.52136 0.28543 0.51517 0.26064 0.51990 0.27669 0.52202 0.30091 0.51929 0.28101 0.52011 0.26472 0.51931 0.27248 0.52085 0.27586 0.52110 0.27040 0.52201 0.27180 0.51968 0.28330 0.52042 0.28526 0.51233 0.25561 0.51351 0.25714 0.51522 0.26925 0.50033 0.17733 -2.0765 -0.2313 0.0131 2.0894 -71.3541 -62.7292 -61.4447 -1.8468 -1.7050 0.8137 -6.1781 2.4468 3.7314 -1.8468 -1.7050 0.8137 -17.9030 5.0765 8.3556 1.8741 -7.0295 -6.5602 3.4193 4.5821 3.1450 -0.1643 -1174.8343 -663.7891 -277.6607 -10.3740 -13.0137 11.1375 -2.5829 17.3710 6.4942 -297.4585 -236.3744 -153.1991 -5.0350 5.6593 8.9948 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.09570000000001 AuxInfo=1/0/N:10,9,7,8,5,6,3,4,2,1/E:(3,4)(5,6)(7,8)/rA:28OCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5;s6;s7s8;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.501311 0.000000 2.475006 1.557571 0.000000 2.448749 1.550479 2.623234 0.000000 3.242066 2.652732 1.556503 3.084568 0.000000 3.900010 2.663153 3.318513 1.547665 3.720521 0.000000 4.556172 3.641130 2.631918 3.591353 1.551780 3.604416 0.000000 4.700671 3.336635 3.250441 2.650030 3.323355 1.553155 2.633853 0.000000 4.874768 3.779857 3.335501 3.126791 2.664937 2.627639 1.553298 1.556889 0.000000 2.383777 1.536997 2.542630 2.564007 3.971827 3.203612 4.825187 3.989396 4.861197 0.000000 3.407586 2.191943 1.106718 3.062571 2.185130 3.250205 2.661650 2.865990 3.241272 2.673275 0.000000 2.519651 2.134826 1.107163 3.503132 2.190286 4.347298 3.465152 4.333530 4.384040 2.784709 1.769341 0.000000 2.677761 2.172265 2.845593 1.109331 2.726415 2.176493 3.207109 2.906947 2.806253 3.503595 3.470209 3.724385 0.000000 2.559730 2.142535 3.527720 1.108072 4.081039 2.168808 4.677382 3.566380 4.132620 2.765588 4.014357 4.245955 1.767998 0.000000 3.793228 3.469037 2.177734 4.127793 1.107949 4.814517 2.154226 4.325332 3.561041 4.681371 2.757931 2.302497 3.744115 5.071657 0.000000 2.931174 2.718115 2.208145 2.849889 1.111105 3.769154 2.185603 3.693209 2.916028 4.220554 3.059785 2.786654 2.167187 3.693291 1.763425 0.000000 4.586464 3.558293 4.302072 2.146891 4.474086 1.109370 4.217958 2.167345 2.973732 4.144211 4.316649 5.338987 2.466255 2.413633 5.581114 4.325793 0.000000 4.226227 2.938669 3.730864 2.184188 4.477149 1.108270 4.439106 2.181625 3.556203 2.905113 3.477524 4.644216 3.092185 2.498243 5.523366 4.646743 1.768845 0.000000 5.121446 4.065499 2.835325 4.241759 2.170499 4.051968 1.110528 2.848859 2.172488 4.990300 2.470443 3.540948 4.085492 5.349712 2.494343 3.089731 4.789337 4.689006 0.000000 5.279631 4.567413 3.549123 4.445746 2.167359 4.524326 1.109830 3.551792 2.167819 5.848249 3.697105 4.243256 3.845499 5.481319 2.385437 2.519841 4.978285 5.439134 1.773902 0.000000 5.738622 4.363667 4.331025 3.544890 4.373184 2.156303 3.466629 1.108249 2.187221 4.841746 3.832413 5.396726 3.813221 4.309508 5.337547 4.729928 2.373859 2.523733 3.551843 4.247685 0.000000 4.698873 3.239212 2.859332 3.067704 3.235910 2.198880 2.668233 1.106957 2.185088 3.647109 2.144285 3.833048 3.496984 4.025876 4.104451 3.891160 3.075697 2.445024 2.488706 3.705506 1.762268 0.000000 4.723739 3.863603 3.726799 2.910446 2.929464 2.672543 2.192757 2.196121 1.109616 5.098187 3.913423 4.760823 2.284592 3.764347 3.863245 2.742885 2.700230 3.750461 3.094673 2.522736 2.769150 3.054890 0.000000 5.980643 4.867482 4.326568 4.179801 3.560088 3.459424 2.152820 2.181087 1.108361 5.872864 4.092080 5.337201 3.845044 5.141326 4.296464 3.857071 3.625278 4.302484 2.484058 2.390328 2.302722 2.750045 1.767226 0.000000 2.618390 2.178083 2.737701 3.516908 4.258695 4.234440 5.277314 4.830546 5.586500 1.104255 2.879364 2.531549 4.328166 3.744283 4.737490 4.608700 5.213668 3.951832 5.323942 6.263446 5.717022 4.320158 5.898017 6.588218 0.000000 2.595097 2.179845 3.503261 2.788159 4.813565 3.494479 5.676809 4.600391 5.533437 1.103845 3.735030 3.737291 3.769806 2.532642 5.570488 4.863631 4.231321 3.077742 5.952510 6.670538 5.362253 4.439563 5.606174 6.554896 1.786950 0.000000 3.378303 2.192942 2.849356 2.864162 4.250235 2.930491 4.780585 3.526888 4.656358 1.104222 2.539548 3.271526 3.879492 3.206092 5.015146 4.673427 3.925602 2.374752 4.773919 5.870429 4.224084 3.037366 5.065072 5.554851 1.792226 1.795571 0.000000 0.992500 2.038892 2.657470 2.611046 2.910085 4.111524 4.256850 4.789345 4.652771 3.259856 3.713604 2.778677 2.406599 2.824645 3.402069 2.313842 4.678295 4.662653 4.975949 4.808194 5.845324 4.920352 4.357892 5.733780 3.532377 3.512337 4.160572 0.000000 1.7853195 1.0633351 0.8220169 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= 136 136 136 136 136 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 4656 NPrTT= 22842 LenC2= 4558 LenP2D= 16217. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 2.35D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 136 136 136 136 136 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -428.056355895867 -428.136931789154 -0.080575893287 -428.372884045996 -0.235952256842 -428.374346398445 -0.001462352449 -428.376534814270 -0.002188415825 -428.376634508384 -0.000099694114 -428.376643464666 -0.000008956282 -428.376633558410 0.000009906256 -428.376634072629 -0.000000514219 -428.376634069707 0.000000002922 -428.376634085805 -0.000000016098 -428.376634086126 -0.000000000321 -428.376634086136 -0.000000000010 -428.376634086131 0.000000000005 -428.376634086 14 4.266918977976e+02 -2.205348652469e+03 7.458931293647e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759920. IVT= 75726 IEndB= 75726 NGot= 402653184 MDV= 359178873 LenX= 359178873 LenY= 359159936 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.16959190e-01 -9.10009746e-02 5.14767834e-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 8 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 0.034842696 0.004306721 0.005293945 -0.009565134 -0.008583108 -0.014627941 0.000348132 0.003236540 -0.001312661 0.000927478 -0.006264479 -0.001082492 -0.006318693 0.006234722 -0.011771856 0.001054700 -0.004383610 0.000937299 -0.002879041 0.004077032 0.010690152 -0.003239087 -0.009517999 0.000110915 -0.008870936 0.002603473 -0.007914202 0.005760992 0.001206192 0.004061898 -0.004830934 -0.003787960 -0.004438577 0.008291393 -0.001134609 -0.001365689 -0.006469692 0.007660077 0.003423367 0.007240410 -0.001714409 0.000101902 -0.000173672 0.007027793 0.001117160 0.002248637 -0.002021584 0.009342419 -0.001851913 -0.004448246 0.005462949 0.004807236 -0.004161112 -0.004545829 -0.000153313 -0.000331707 -0.007395385 -0.005956986 0.005390527 0.003108131 -0.003451758 -0.005836196 -0.002505362 0.001346703 0.005700344 -0.005874415 0.003107950 -0.001166319 0.007387983 -0.007353681 -0.000171532 0.001161558 0.001259023 0.005576288 -0.002826742 0.002419102 -0.004721113 0.003694085 -0.004497229 -0.002598376 -0.003064653 -0.008042380 0.007822652 0.012832041 0.034842696 0.006645898 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -428.385302231548 -428.385312978751 -0.000010747204 -428.385313031133 -0.000000052381 -428.385313088648 -0.000000057515 -428.385313094742 -0.000000006095 -428.385313095096 -0.000000000354 -428.385313095139 -0.000000000043 -428.385313095126 0.000000000013 -428.385313095 8 4.260358115833e+02 -2.185633449431e+03 7.364618227329e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759920. IVT= 75726 IEndB= 75726 NGot= 402653184 MDV= 359178873 LenX= 359178873 LenY= 359159936 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= 9316 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 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 -18.741775 -9.947641 -9.892872 -9.890756 -9.890065 -9.888702 -9.887623 -9.885720 -9.885047 -9.873733 -0.908137 -0.737926 -0.697421 -0.692927 -0.635473 -0.610521 -0.576129 -0.521272 -0.507742 -0.480568 -0.437006 -0.415491 -0.406632 -0.383915 -0.377268 -0.370888 -0.362387 -0.340419 -0.332030 -0.323816 -0.313671 -0.304233 -0.296443 -0.293258 -0.286079 -0.267561 -0.264718 -0.258863 -0.249576 -0.204543 0.047505 0.073015 0.081376 0.093858 0.106192 0.114401 0.121529 0.129000 0.131135 0.137619 0.145607 0.160351 0.161080 0.165552 0.169789 0.171286 0.176775 0.189656 0.196561 0.207107 0.209754 0.217930 0.227308 0.239683 0.251008 0.264535 0.281805 0.290542 0.300271 0.302888 0.310398 0.327211 0.328496 0.333524 0.342101 0.354722 0.376421 0.378143 0.391805 0.395297 0.411009 0.432713 0.436666 0.456977 0.470806 0.490031 0.504575 0.517617 0.538390 0.551766 0.558706 0.569437 0.600824 0.671335 0.700085 0.728146 0.792636 0.842332 0.869442 0.897627 0.903418 0.941255 0.957026 0.969353 0.996544 1.006231 1.014367 1.061042 1.068240 1.094205 1.097625 1.121636 1.133603 1.136092 1.155399 1.167585 1.202365 1.221352 1.241000 1.275053 1.330870 1.351022 1.397350 1.488219 1.513182 1.740678 22.464855 22.530927 22.559888 22.646468 22.653555 22.669740 22.679892 22.696498 22.700465 41.545947 29.118281 15.962080 15.958486 15.958795 15.958541 15.958763 15.958430 15.956786 15.956799 15.955410 2.476349 1.363815 1.448691 1.413832 1.393989 1.373528 1.421253 1.335709 1.375694 1.394728 1.125482 0.979203 1.042105 1.067215 1.075488 1.086228 1.083258 1.156202 1.154388 1.218692 1.271772 1.400213 1.200288 1.176607 1.181842 1.456124 1.419282 1.361006 1.586183 2.236366 1.424676 0.971576 1.328529 1.124791 1.109027 1.079226 1.147756 1.265709 1.170745 1.103612 1.297778 1.200443 1.219992 1.188540 1.418747 1.239836 1.129541 1.278303 1.324658 1.355753 1.236654 1.389467 1.335164 1.181384 1.324378 1.442946 1.355121 1.159102 1.451170 1.125320 1.318144 1.576022 1.338489 1.731266 1.440093 1.929264 1.919802 1.718880 1.437134 2.314808 2.805228 2.269784 2.136493 2.322690 2.054192 2.327803 2.165676 2.272298 2.051325 1.994445 1.919236 1.755743 1.699160 1.533584 2.111526 2.139681 2.261890 2.682077 2.988486 2.899606 3.068380 2.976247 2.996828 3.034480 2.919384 3.099583 3.087746 2.735141 2.718881 2.622861 2.718288 2.650685 2.690815 2.683514 2.681191 2.728066 2.753927 2.751643 2.690469 2.713082 2.704623 3.093591 2.815168 2.991239 2.920137 4.983910 57.424715 57.417155 57.414083 57.399739 57.392965 57.383599 57.383965 57.376359 57.381053 105.847517 4.260358115833D+02 PT819.500S 2017-06-28T16:32:51.000+02:00 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 O 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 -0.445598 0.345046 -0.458445 -0.485041 -0.393439 -0.438480 -0.440511 -0.404870 -0.363205 -0.773774 0.195150 0.233617 0.193205 0.224181 0.203410 0.177071 0.199697 0.215167 0.208210 0.203288 0.208508 0.206188 0.197025 0.194325 0.232060 0.229349 0.215531 0.322334 0.00000 -9.88870 -9.88762 -9.88572 -9.88505 -9.87373 -0.90814 -0.73793 -0.69742 -0.69293 -0.63547 -0.61052 -0.57613 -0.52127 -0.50774 -0.48057 -0.43701 -0.41549 -0.40663 -0.38392 -0.37727 -0.37089 -0.36239 -0.34042 -0.33203 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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 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 -18.74177 -9.94764 -9.89287 -9.89076 -9.89006 -9.88870 -9.88762 -9.88572 -9.88505 -9.87373 -0.90814 -0.73793 -0.69742 -0.69293 -0.63547 -0.61052 -0.57613 -0.52127 -0.50774 -0.48057 -0.43701 -0.41549 -0.40663 -0.38392 -0.37727 -0.37089 -0.36239 -0.34042 -0.33203 -0.32382 -0.31367 -0.30423 -0.29644 -0.29326 -0.28608 -0.26756 -0.26472 -0.25886 -0.24958 -0.20454 0.04751 0.07302 0.08138 0.09386 0.10619 0.11440 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0.50945 0.26094 0.51136 0.28092 0.49192 0.18843 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 O 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 -0.458726 0.304493 -0.435689 -0.441279 -0.382939 -0.428644 -0.425209 -0.390643 -0.361727 -0.747683 0.189503 0.229090 0.185121 0.217346 0.201199 0.173450 0.197609 0.207945 0.198626 0.199374 0.203251 0.197596 0.190798 0.193004 0.227153 0.229614 0.207719 0.319651 0.00000 -8.56558504e-01 -2.91133469e-02 -1.09236408e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1772 -0.0740 -0.0278 2.1786 -71.8380 -62.3774 -61.9932 -1.4846 -1.6225 1.0519 -6.4351 3.0255 3.4096 -1.4846 -1.6225 1.0519 -22.3880 6.3561 8.2339 2.4688 -5.7506 -6.1080 3.7431 5.1225 3.7445 0.2712 -1240.0730 -677.5742 -282.7759 -11.7327 -15.3968 11.0980 -2.0345 15.8319 4.9174 -305.7042 -245.1881 -156.6639 -3.0633 6.2478 10.4140 0 -428.3853131 4.77E-9 6.395E-5 -4.7843615,2.2493707,2.5349908,-1.1037892,-1.2062817,0.7820705 C01 [X(C9H18O1)] -0.8565585 -0.0291133 -0.0109236 @ -0.000196112 -0.000209120 -0.000137508 0.000296246 0.000239627 0.000231787 -0.000008508 -0.000040180 -0.000069376 -0.000050832 -0.000065836 -0.000039081 0.000002366 0.000033058 -0.000006518 0.000018026 0.000011146 0.000018768 -0.000038490 -0.000027490 0.000019548 -0.000011295 -0.000021449 -0.000008827 -0.000029022 0.000013280 -0.000031852 -0.000010994 -0.000025931 -0.000048339 -0.000031561 -0.000017938 0.000001191 0.000016912 0.000004292 0.000003476 -0.000020249 0.000043874 0.000018369 0.000016839 0.000006950 -0.000008336 0.000017019 0.000005692 -0.000010320 0.000012918 -0.000023510 0.000040655 -0.000001175 -0.000006659 0.000030985 0.000013529 -0.000010213 -0.000015532 0.000004940 -0.000001971 -0.000016334 -0.000002579 0.000016318 0.000009753 -0.000002596 0.000000215 -0.000000417 0.000009375 0.000028253 -0.000013943 0.000018768 0.000014425 0.000021563 -0.000015034 0.000001819 0.000018704 0.000004661 0.000004800 -0.000005206 0.000002109 -0.000014700 0.000004155 -0.000024621 -0.000023438 -0.000007274 0.000009359 0.000064685 -0.000000091 124.09570000000001 AuxInfo=1/0/N:10,9,7,8,5,6,3,4,2,1/E:(3,4)(5,6)(7,8)/rA:28OCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5;s6;s7s8;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000097178 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C9H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 124.09570000000001 0 1 AuxInfo=1/0/N:10,9,7,8,5,6,3,4,2,1/E:(3,4)(5,6)(7,8)/rA:28OCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5;s6;s7s8;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5260.inp" -scrdir="/scratch/" chk=000097178-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000097178 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 16 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 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000315 0.000083 0.022491 0.008208 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.670220e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 594.7505175172 136 312 136 40 40 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 28 28 28 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 0 124.09570000000001 AuxInfo=1/0/N:10,9,7,8,5,6,3,4,2,1/E:(3,4)(5,6)(7,8)/rA:28OCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5;s6;s7s8;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.501310 0.000000 2.475006 1.557570 0.000000 2.448749 1.550479 2.623233 0.000000 3.242066 2.652732 1.556503 3.084568 0.000000 3.900010 2.663153 3.318512 1.547665 3.720521 0.000000 4.556172 3.641130 2.631917 3.591353 1.551779 3.604415 0.000000 4.700671 3.336636 3.250441 2.650030 3.323355 1.553155 2.633854 0.000000 4.874767 3.779857 3.335500 3.126791 2.664937 2.627638 1.553299 1.556888 0.000000 2.383778 1.536996 2.542630 2.564008 3.971827 3.203612 4.825186 3.989396 4.861196 0.000000 3.407587 2.191943 1.106718 3.062572 2.185131 3.250205 2.661651 2.865990 3.241272 2.673274 0.000000 2.519651 2.134825 1.107163 3.503131 2.190285 4.347297 3.465152 4.333530 4.384039 2.784709 1.769341 0.000000 2.677761 2.172265 2.845592 1.109331 2.726415 2.176493 3.207109 2.906947 2.806253 3.503595 3.470209 3.724384 0.000000 2.559730 2.142534 3.527719 1.108071 4.081040 2.168808 4.677382 3.566381 4.132619 2.765588 4.014356 4.245954 1.767998 0.000000 3.793228 3.469037 2.177734 4.127793 1.107948 4.814516 2.154226 4.325332 3.561041 4.681371 2.757931 2.302497 3.744114 5.071656 0.000000 2.931174 2.718115 2.208145 2.849889 1.111105 3.769154 2.185602 3.693209 2.916027 4.220554 3.059785 2.786653 2.167186 3.693291 1.763425 0.000000 4.586464 3.558293 4.302071 2.146891 4.474087 1.109370 4.217958 2.167345 2.973732 4.144211 4.316649 5.338986 2.466255 2.413633 5.581114 4.325793 0.000000 4.226227 2.938670 3.730863 2.184188 4.477149 1.108270 4.439106 2.181625 3.556202 2.905113 3.477524 4.644215 3.092184 2.498243 5.523366 4.646742 1.768844 0.000000 5.121446 4.065498 2.835324 4.241759 2.170499 4.051967 1.110529 2.848858 2.172487 4.990299 2.470443 3.540948 4.085491 5.349712 2.494343 3.089731 4.789337 4.689006 0.000000 5.279631 4.567413 3.549123 4.445746 2.167359 4.524326 1.109830 3.551792 2.167820 5.848249 3.697105 4.243256 3.845499 5.481319 2.385437 2.519841 4.978285 5.439134 1.773902 0.000000 5.738622 4.363667 4.331025 3.544890 4.373184 2.156303 3.466630 1.108249 2.187221 4.841746 3.832413 5.396725 3.813221 4.309509 5.337548 4.729928 2.373859 2.523733 3.551843 4.247685 0.000000 4.698873 3.239212 2.859332 3.067704 3.235910 2.198880 2.668234 1.106957 2.185088 3.647108 2.144284 3.833047 3.496983 4.025876 4.104451 3.891160 3.075697 2.445024 2.488705 3.705506 1.762269 0.000000 4.723738 3.863603 3.726799 2.910446 2.929464 2.672543 2.192757 2.196121 1.109616 5.098187 3.913423 4.760821 2.284591 3.764347 3.863245 2.742885 2.700231 3.750461 3.094673 2.522737 2.769151 3.054890 0.000000 5.980643 4.867483 4.326567 4.179801 3.560088 3.459423 2.152820 2.181087 1.108362 5.872863 4.092080 5.337200 3.845044 5.141326 4.296465 3.857071 3.625278 4.302483 2.484058 2.390329 2.302721 2.750045 1.767226 0.000000 2.618390 2.178082 2.737700 3.516907 4.258695 4.234440 5.277313 4.830546 5.586498 1.104255 2.879363 2.531548 4.328165 3.744282 4.737489 4.608700 5.213668 3.951832 5.323941 6.263446 5.717022 4.320158 5.898016 6.588218 0.000000 2.595097 2.179845 3.503261 2.788160 4.813566 3.494479 5.676809 4.600391 5.533436 1.103845 3.735031 3.737291 3.769806 2.532641 5.570488 4.863631 4.231321 3.077742 5.952510 6.670539 5.362253 4.439563 5.606174 6.554895 1.786951 0.000000 3.378303 2.192942 2.849356 2.864163 4.250236 2.930491 4.780585 3.526888 4.656358 1.104222 2.539548 3.271526 3.879492 3.206092 5.015146 4.673427 3.925602 2.374752 4.773919 5.870430 4.224084 3.037365 5.065072 5.554851 1.792226 1.795571 0.000000 0.992499 2.038892 2.657471 2.611046 2.910086 4.111524 4.256850 4.789346 4.652771 3.259857 3.713605 2.778677 2.406599 2.824644 3.402069 2.313842 4.678295 4.662653 4.975949 4.808195 5.845324 4.920352 4.357892 5.733780 3.532376 3.512337 4.160573 0.000000 C9H18O 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 0 124.09570000000001 AuxInfo=1/0/N:10,9,7,8,5,6,3,4,2,1/E:(3,4)(5,6)(7,8)/rA:28OCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5;s6;s7s8;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7853195 1.0633352 0.8220169 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= 4656 NPrTT= 22842 LenC2= 4558 LenP2D= 16217. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 2.35D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 136 136 136 136 136 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -428.088778279173 -428.161500442427 -0.072722163254 -428.379606080110 -0.218105637683 -428.381589510369 -0.001983430260 -428.385185121256 -0.003595610886 -428.385295965955 -0.000110844700 -428.385304672502 -0.000008706547 -428.385314095809 -0.000009423307 -428.385314349353 -0.000000253544 -428.385314344497 0.000000004856 -428.385314363568 -0.000000019071 -428.385314363721 -0.000000000153 -428.385314363744 -0.000000000023 -428.385314363745 -0.000000000001 -428.385314364 14 4.260358067707e+02 -2.185633524566e+03 7.364618859142e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760152. IVT= 75958 IEndB= 75958 NGot= 939524096 MDV= 896049553 LenX= 896049553 LenY= 896030616 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= 9316 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44692280. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 4.41D-15 1.15D-09 XBig12= 8.39D+01 1.61D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 4.41D-15 1.15D-09 XBig12= 5.76D+00 5.09D-01. 84 vectors produced by pass 2 Test12= 4.41D-15 1.15D-09 XBig12= 7.43D-03 7.75D-03. 84 vectors produced by pass 3 Test12= 4.41D-15 1.15D-09 XBig12= 1.11D-06 8.80D-05. 33 vectors produced by pass 4 Test12= 4.41D-15 1.15D-09 XBig12= 4.99D-11 5.69D-07. 3 vectors produced by pass 5 Test12= 4.41D-15 1.15D-09 XBig12= 1.96D-15 4.11D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 372 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 104.962 0.990 98.746 0.954 1.246 86.976 155.323 -1.225 151.477 -1.375 4.398 151.666 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1068.900S 2017-06-28T16:37:56.000+02:00 -18.74177 -9.94764 -9.89287 -9.89076 -9.89007 -9.88870 -9.88763 -9.88572 -9.88504 -9.87373 -0.90813 -0.73793 -0.69742 -0.69293 -0.63547 -0.61052 -0.57613 -0.52127 -0.50774 -0.48057 -0.43700 -0.41549 -0.40663 -0.38391 -0.37727 -0.37089 -0.36239 -0.34042 -0.33203 -0.32382 -0.31367 -0.30423 -0.29644 -0.29326 -0.28608 -0.26756 -0.26472 -0.25886 -0.24957 -0.20454 0.04751 0.07301 0.08138 0.09386 0.10619 0.11440 0.12153 0.12900 0.13113 0.13762 0.14561 0.16035 0.16108 0.16555 0.16979 0.17129 0.17677 0.18965 0.19656 0.20711 0.20976 0.21793 0.22731 0.23968 0.25101 0.26454 0.28180 0.29054 0.30027 0.30289 0.31040 0.32721 0.32850 0.33352 0.34210 0.35473 0.37642 0.37814 0.39178 0.39530 0.41101 0.43271 0.43667 0.45698 0.47080 0.49003 0.50458 0.51762 0.53839 0.55178 0.55871 0.56944 0.60083 0.67134 0.70009 0.72815 0.79263 0.84234 0.86944 0.89763 0.90342 0.94126 0.95702 0.96935 0.99655 1.00624 1.01436 1.06105 1.06823 1.09420 1.09762 1.12164 1.13360 1.13609 1.15540 1.16758 1.20236 1.22135 1.24100 1.27506 1.33086 1.35104 1.39735 1.48822 1.51318 1.74068 22.46486 22.53093 22.55989 22.64647 22.65355 22.66974 22.67989 22.69650 22.70047 41.54595 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 O 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 -0.458739 0.304612 -0.435575 -0.441414 -0.383051 -0.428665 -0.425210 -0.390694 -0.361628 -0.747733 0.189466 0.229056 0.185155 0.217377 0.201215 0.173486 0.197621 0.207952 0.198622 0.199370 0.203264 0.197604 0.190772 0.192989 0.227154 0.229621 0.207725 0.319650 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O C C C C C C C C C -0.139090 0.304612 -0.017053 -0.038881 -0.008350 -0.023093 -0.027219 0.010173 0.022133 -0.083233 0.00000 -8.56325233e-01 3.54644940e-02 1.08501678e-02 1.04961856e+02 9.89849900e-01 9.87456028e+01 9.53525137e-01 1.24584698e+00 8.69762726e+01 -20.5579 -18.7299 0.0005 0.0006 0.0006 30.9861 82.7446 173.4373 185.9692 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 82.0754 173.2758 185.9132 205.0216 238.0368 257.3342 267.6122 299.4149 312.9537 367.9894 372.1937 390.0338 423.8506 484.3820 495.7087 529.8544 672.0996 741.6718 755.8730 795.6887 829.0548 857.8031 867.6849 887.5274 925.1680 943.8142 999.7489 1005.8629 1021.3326 1041.2658 1085.7041 1103.7432 1119.3867 1135.0324 1141.7014 1156.8436 1203.5999 1233.8314 1240.2418 1261.6730 1283.5827 1286.4534 1294.2678 1328.2438 1336.6296 1344.2540 1348.6609 1359.0102 1364.3979 1372.7379 1388.7845 1450.2900 1456.7924 1459.9708 1463.0379 1466.0484 1472.3832 1479.3953 1485.6751 1495.9277 2952.1736 2953.5139 2964.0986 2966.6515 2972.0884 2982.6715 2985.1015 2991.7722 3008.7156 3013.2758 3016.6675 3022.7113 3029.6880 3037.4898 3043.7032 3090.3836 3093.8639 3536.7554 2.8288 1.9583 2.3023 1.3958 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