Gaussian 09 GINC-KIMIK2024 CBGUSER 000102934 EM64L-G09RevD.01 30-Jul-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 140.0951 0 1 AuxInfo=1/0/N:10,11,9,7,8,4,6,5,3,2,1/E:(1,2)/rA:29OOCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s1;s4;s5;s2s7;s5;s6;s6;s3;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7028.inp" -scrdir="/scratch/" chk=000102934.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000102934 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 16 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 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 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 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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 3 5 3 8 4 12 6 13 14 7 9 15 10 11 16 8 17 18 19 20 21 22 23 24 25 26 27 28 29 1.4301 1.4311 1.4301 1.4271 1.5191 1.0969 1.5398 1.0984 1.0977 1.5301 1.5212 1.0974 1.5293 1.5305 1.0971 1.5236 1.0948 1.0976 1.0943 1.0962 1.0954 1.094 1.0956 1.0945 1.0949 1.0957 1.0939 1.0972 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 1 1 1 2 2 4 3 3 3 6 6 13 1 1 1 7 7 9 4 4 4 10 10 11 5 5 5 8 8 17 2 2 2 7 7 19 5 5 5 21 21 22 6 6 6 24 24 25 6 6 6 27 27 28 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 5 8 2 4 12 4 12 12 6 13 14 13 14 14 7 9 15 9 15 15 10 11 16 11 16 16 8 17 18 17 18 18 7 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 111.0539 110.9187 112.4401 107.7856 109.9508 107.8032 108.5411 110.2958 113.677 109.5994 109.1271 109.1482 109.3923 105.5806 109.4026 108.1431 108.5976 111.4945 110.295 108.8366 112.345 109.943 107.5022 109.754 108.7235 108.4671 109.9613 111.1548 108.8762 110.6506 108.0049 108.1024 109.9272 108.0584 109.3454 110.3179 111.3275 107.7806 110.3105 111.3256 111.0399 108.6376 106.5954 108.7833 112.5268 110.7816 110.1206 108.3442 107.223 107.6589 113.5054 108.7971 112.2667 105.2933 109.9292 106.5712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 3 3 3 8 8 8 3 3 3 1 1 1 2 2 2 12 12 12 3 3 3 13 13 13 14 14 14 1 1 1 9 9 9 15 15 15 1 1 1 7 7 7 15 15 15 4 4 4 11 11 11 16 16 16 4 4 4 10 10 10 16 16 16 5 5 5 17 17 17 18 18 18 1 1 1 1 1 1 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 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 3 3 3 5 5 5 3 3 3 8 8 8 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 2 4 12 7 9 15 1 4 12 7 19 20 6 13 14 6 13 14 6 13 14 10 11 16 10 11 16 10 11 16 8 17 18 8 17 18 8 17 18 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 2 19 20 2 19 20 2 19 20 -60.7713 -179.449 60.2874 56.6892 178.3044 -63.7427 60.5177 179.185 -61.3454 -56.6085 -177.0516 65.8908 -59.1979 63.2358 178.4031 179.1976 -58.3686 56.7986 60.8481 -176.7181 -61.5509 -57.2159 65.3234 -176.7887 -179.8982 -57.3589 60.529 65.0366 -172.4241 -54.5362 -53.7861 -176.6653 64.3606 -173.3581 63.7626 -55.2114 65.6041 -57.2752 -176.2492 59.0172 179.7017 -58.931 179.3324 -59.983 61.3842 -58.7826 61.9019 -176.7308 68.2078 -53.2474 -172.2322 -54.4382 -175.8934 65.1218 -172.9338 65.611 -53.3738 -84.4635 158.6729 40.9682 39.5941 -77.2694 165.0258 158.248 41.3845 -76.3202 53.9097 172.9771 -67.4098 177.0852 -63.8474 55.7657 -64.774 54.2935 173.9065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 174 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 29 29 29 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= 5253 NPrTT= 25936 LenC2= 5077 LenP2D= 17544. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 3.11D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00148 0.00186 0.00386 0.00426 0.00486 0.00714 0.01335 0.02173 0.03249 0.03511 0.03660 0.03870 0.04277 0.04803 0.04973 0.05063 0.05215 0.05276 0.05375 0.05476 0.05564 0.05592 0.05679 0.05715 0.05735 0.05932 0.06217 0.07818 0.08128 0.08978 0.09119 0.09903 0.11594 0.12210 0.12651 0.14482 0.15336 0.15624 0.15858 0.15950 0.16005 0.16012 0.16030 0.16039 0.16057 0.16442 0.17577 0.17740 0.19173 0.20217 0.21675 0.25606 0.28337 0.29178 0.29488 0.29634 0.30257 0.30864 0.32493 0.33795 0.33934 0.33978 0.33984 0.34022 0.34079 0.34133 0.34168 0.34183 0.34223 0.34229 0.34253 0.34301 0.34324 0.34353 0.34409 0.34956 0.36343 0.37627 0.38676 0.39437 0.41100 RFO step: Lambda=-7.39392070D-09. 1 2 0.00107350 0.00000048 0.00000027 0.00000001 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 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 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 2.76778 2.81489 2.77688 2.78938 2.88450 2.11300 2.94188 2.09024 2.09229 2.91943 2.88701 2.10956 2.92675 2.92548 2.09955 2.91383 2.09365 2.08931 2.08193 2.10548 2.08564 2.08862 2.08664 2.09036 2.09187 2.08974 2.08405 2.09148 2.09034 1.94075 1.92683 1.94062 1.92422 1.88639 1.86165 1.87924 1.97195 2.04152 1.87569 1.84604 1.91740 1.90702 1.86792 1.90214 1.85941 1.88106 1.99111 1.90043 1.92630 1.96569 1.96969 1.83953 1.93704 1.87159 1.87236 1.91402 1.92305 1.90074 1.92160 1.91209 1.89206 1.92971 1.84112 1.90848 1.95846 1.92250 1.90146 1.92944 1.92933 1.92315 1.89600 1.88838 1.89661 1.93795 1.95006 1.92890 1.88866 1.87385 1.88169 1.93091 1.93059 1.93591 1.90178 1.87800 1.88511 -1.06708 -3.12811 0.99196 1.01169 -3.11560 -1.04816 1.05210 -3.13261 -1.01126 -1.00265 -3.12373 1.11699 -1.11507 1.04979 3.04064 3.05913 -1.05920 0.93165 0.99771 -3.12062 -1.12977 -0.85265 1.35753 -2.88766 -2.99616 -0.78598 1.25202 1.24276 -2.83024 -0.79225 -0.95465 -3.07250 1.13754 -3.03005 1.13529 -0.93786 1.09296 -1.02489 -3.09804 1.02492 3.12493 -1.06158 3.12442 -1.05876 1.03791 -1.01260 1.08741 -3.09911 1.23586 -0.87449 -2.96978 -0.99166 -3.10202 1.08588 -3.03151 1.14131 -0.95397 -1.07861 3.09551 1.00410 1.14674 -0.96232 -3.05373 -3.09706 1.07706 -1.01435 0.96421 3.01443 -1.14711 3.08293 -1.15003 0.97161 -1.12103 0.92919 3.05083 0.00001 0.00002 0.00002 0.00003 0.00000 -0.00001 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0.00008 0.00010 0.00011 -0.00005 -0.00007 -0.00009 0.00084 0.00084 0.00081 0.00085 0.00086 0.00083 0.00082 0.00083 0.00080 0.00037 0.00037 0.00038 0.00039 0.00040 0.00040 0.00040 0.00041 0.00041 0.00002 0.00007 0.00005 -0.00001 0.00004 0.00002 0.00001 0.00007 0.00005 0.00005 0.00005 0.00002 0.00008 0.00008 0.00006 0.00003 0.00003 0.00000 -0.00057 -0.00058 -0.00057 -0.00060 -0.00061 -0.00060 -0.00053 -0.00055 -0.00054 -0.00008 -0.00014 -0.00015 -0.00008 -0.00014 -0.00015 -0.00014 -0.00020 -0.00021 -0.00002 -0.00002 0.00000 -0.00009 -0.00009 -0.00007 -0.00007 -0.00007 -0.00005 0.00001 0.00004 0.00002 0.00005 -0.00003 -0.00003 0.00000 0.00002 0.00000 -0.00001 -0.00002 -0.00002 0.00001 -0.00004 -0.00004 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00004 0.00000 -0.00003 -0.00007 0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00004 0.00001 -0.00001 0.00000 0.00002 0.00003 -0.00005 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00002 0.00001 0.00002 -0.00004 0.00002 -0.00004 0.00002 0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00004 -0.00003 -0.00003 0.00002 0.00005 0.00002 0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00000 -0.00004 0.00000 0.00002 0.00001 0.00001 -0.00003 0.00006 0.00000 -0.00004 0.00005 -0.00004 -0.00003 -0.00001 -0.00004 -0.00005 -0.00006 -0.00005 0.00009 0.00008 0.00011 -0.00008 -0.00006 -0.00005 0.00034 0.00037 0.00030 0.00034 0.00037 0.00030 0.00034 0.00037 0.00030 0.00011 0.00016 0.00018 0.00010 0.00015 0.00017 0.00013 0.00019 0.00020 -0.00001 0.00000 0.00002 0.00001 0.00003 0.00004 -0.00003 -0.00001 0.00000 0.00003 0.00003 0.00003 0.00001 0.00002 0.00001 0.00005 0.00006 0.00005 0.00007 0.00007 0.00008 0.00002 0.00002 0.00003 0.00000 0.00000 0.00001 0.00007 0.00011 0.00011 0.00011 0.00015 0.00016 0.00009 0.00013 0.00014 0.00007 0.00002 0.00009 0.00005 0.00001 0.00007 0.00004 0.00000 0.00006 0.00007 0.00004 -0.00001 0.00009 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00003 -0.00004 0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00003 -0.00006 -0.00008 -0.00001 0.00001 -0.00004 0.00000 0.00000 0.00003 0.00002 -0.00005 0.00002 0.00004 0.00003 -0.00007 0.00002 -0.00001 -0.00001 0.00000 -0.00003 0.00003 -0.00002 0.00005 0.00002 0.00002 -0.00007 -0.00002 0.00000 -0.00006 0.00004 -0.00002 0.00003 0.00001 -0.00004 -0.00004 -0.00002 0.00004 0.00002 0.00004 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00000 -0.00004 -0.00001 0.00004 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00000 -0.00009 -0.00009 -0.00011 -0.00003 -0.00002 0.00001 0.00017 0.00018 0.00022 -0.00013 -0.00013 -0.00015 0.00118 0.00122 0.00112 0.00119 0.00122 0.00112 0.00116 0.00120 0.00110 0.00048 0.00054 0.00056 0.00049 0.00055 0.00057 0.00053 0.00060 0.00062 0.00000 0.00007 0.00007 0.00000 0.00006 0.00006 -0.00002 0.00005 0.00005 0.00007 0.00008 0.00005 0.00010 0.00010 0.00007 0.00008 0.00008 0.00005 -0.00050 -0.00052 -0.00050 -0.00058 -0.00059 -0.00057 -0.00053 -0.00055 -0.00053 -0.00001 -0.00003 -0.00004 0.00003 0.00001 0.00000 -0.00005 -0.00007 -0.00008 0.00005 0.00000 0.00009 -0.00004 -0.00009 0.00000 -0.00002 -0.00007 0.00002 2.76785 2.81493 2.77688 2.78947 2.88449 2.11298 2.94187 2.09025 2.09229 2.91946 2.88699 2.10956 2.92677 2.92544 2.09956 2.91383 2.09366 2.08929 2.08192 2.10547 2.08564 2.08863 2.08664 2.09034 2.09187 2.08975 2.08405 2.09146 2.09037 1.94069 1.92675 1.94061 1.92422 1.88636 1.86166 1.87924 1.97198 2.04154 1.87564 1.84606 1.91744 1.90705 1.86785 1.90217 1.85940 1.88105 1.99111 1.90040 1.92633 1.96568 1.96974 1.83955 1.93706 1.87152 1.87234 1.91402 1.92298 1.90079 1.92157 1.91212 1.89207 1.92967 1.84108 1.90845 1.95850 1.92252 1.90150 1.92946 1.92933 1.92315 1.89599 1.88839 1.89658 1.93795 1.95003 1.92888 1.88870 1.87387 1.88170 1.93091 1.93059 1.93592 1.90180 1.87797 1.88511 -1.06716 -3.12820 0.99185 1.01166 -3.11562 -1.04815 1.05227 -3.13244 -1.01104 -1.00278 -3.12387 1.11684 -1.11388 1.05101 3.04176 3.06032 -1.05798 0.93278 0.99887 -3.11942 -1.12867 -0.85217 1.35807 -2.88710 -2.99567 -0.78543 1.25259 1.24330 -2.82965 -0.79163 -0.95465 -3.07242 1.13761 -3.03005 1.13536 -0.93780 1.09294 -1.02484 -3.09799 1.02499 3.12501 -1.06153 3.12451 -1.05866 1.03798 -1.01252 1.08749 -3.09905 1.23536 -0.87501 -2.97028 -0.99224 -3.10262 1.08530 -3.03204 1.14077 -0.95450 -1.07862 3.09549 1.00406 1.14677 -0.96231 -3.05373 -3.09711 1.07699 -1.01443 0.96426 3.01444 -1.14702 3.08289 -1.15012 0.97161 -1.12105 0.92912 3.05085 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000005 0.004118 0.001074 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.095814e-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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 3 5 3 8 4 12 6 13 14 7 9 15 10 11 16 8 17 18 19 20 21 22 23 24 25 26 27 28 29 1.4646 1.4896 1.4695 1.4761 1.5264 1.1182 1.5568 1.1061 1.1072 1.5449 1.5277 1.1163 1.5488 1.5481 1.111 1.5419 1.1079 1.1056 1.1017 1.1142 1.1037 1.1053 1.1042 1.1062 1.107 1.1058 1.1028 1.1068 1.1062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 1 1 1 2 2 4 3 3 3 6 6 13 1 1 1 7 7 9 4 4 4 10 10 11 5 5 5 8 8 17 2 2 2 7 7 19 5 5 5 21 21 22 6 6 6 24 24 25 6 6 6 27 27 28 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 5 8 2 4 12 4 12 12 6 13 14 13 14 14 7 9 15 9 15 15 10 11 16 11 16 16 8 17 18 17 18 18 7 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 111.1967 110.3992 111.1894 110.2495 108.0822 106.6647 107.6723 112.9845 116.9703 107.4691 105.7704 109.8587 109.264 107.024 108.9849 106.5365 107.7771 114.0821 108.8867 110.3689 112.6259 112.8547 105.3976 110.9844 107.2343 107.2781 109.6652 110.1824 108.9044 110.0994 109.5548 108.4072 110.5641 105.4884 109.3477 112.2117 110.1512 108.9458 110.549 110.5423 110.1882 108.6328 108.196 108.6676 111.0364 111.7304 110.5176 108.2124 107.3638 107.8128 110.633 110.6148 110.9194 108.9641 107.6013 108.0089 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 3 3 3 8 8 8 3 3 3 1 1 1 2 2 2 12 12 12 3 3 3 13 13 13 14 14 14 1 1 1 9 9 9 15 15 15 1 1 1 7 7 7 15 15 15 4 4 4 11 11 11 16 16 16 4 4 4 10 10 10 16 16 16 5 5 5 17 17 17 18 18 1 1 1 1 1 1 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 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 3 3 3 5 5 5 3 3 3 8 8 8 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 2 4 12 7 9 15 1 4 12 7 19 20 6 13 14 6 13 14 6 13 14 10 11 16 10 11 16 10 11 16 8 17 18 8 17 18 8 17 18 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 2 19 20 2 19 20 2 19 -61.1389 -179.2277 56.8354 57.9654 -178.5109 -60.0551 60.281 -179.4855 -57.9409 -57.4475 -178.9766 63.9987 -63.8886 60.1485 174.2159 175.2752 -60.6877 53.3797 57.1645 -178.7984 -64.731 -48.8532 77.7806 -165.4506 -171.6672 -45.0334 71.7354 71.2051 -162.1611 -45.3923 -54.6975 -176.0411 65.1762 -173.609 65.0474 -53.7354 62.6219 -58.7218 -177.5045 58.7237 179.0453 -60.8242 179.0158 -60.6626 59.4679 -58.0177 62.3038 -177.5656 70.8098 -50.1048 -170.1559 -56.8181 -177.7327 62.2163 -173.6929 65.3925 -54.6586 -61.7999 177.3599 57.5308 65.7033 -55.1369 -174.9661 -177.4487 61.7111 -58.1181 55.2454 172.7144 -65.7245 176.639 -65.8921 55.669 -64.2301 53.2389 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 140.0951 AuxInfo=1/0/N:10,11,9,7,8,4,6,5,3,2,1/E:(1,2)/rA:29OOCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s1;s4;s5;s2s7;s5;s6;s6;s3;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.377360 0.000000 1.430149 1.430076 0.000000 2.383351 2.383560 1.519137 0.000000 1.431148 2.829814 2.358832 3.679687 0.000000 2.916111 3.783111 2.560794 1.539841 4.247787 0.000000 2.417464 2.416629 2.786884 4.169913 1.530055 5.157199 0.000000 2.822699 1.427078 2.353509 3.674820 2.500834 4.910869 1.523618 0.000000 2.391247 4.204789 3.684799 4.768556 1.521197 5.069950 2.522057 3.857519 0.000000 3.523205 4.341947 3.043910 2.549629 4.554828 1.529339 5.578889 5.243759 5.467345 0.000000 2.657132 4.351807 3.077867 2.514181 3.922084 1.530470 5.069975 5.276174 4.288367 2.502675 0.000000 2.078211 2.060541 1.096869 2.160292 2.618679 2.823801 3.166593 2.601087 4.020349 2.710465 3.501225 0.000000 2.656898 2.617573 2.152611 1.098407 3.983956 2.164993 4.310941 3.950565 4.889896 3.488715 2.720836 3.065741 0.000000 3.334019 2.597513 2.146021 1.097664 4.491284 2.167581 4.771378 3.942045 5.718049 2.831168 3.461520 2.494329 1.749012 0.000000 2.062575 3.245083 2.627065 4.005580 1.097396 4.406114 2.170284 2.793128 2.143896 4.331827 4.231532 2.407114 4.559214 4.699940 0.000000 3.909654 4.524592 3.476622 2.142643 5.287167 1.097117 6.111270 5.776198 6.064936 2.149358 2.147033 3.787378 2.465048 2.429325 5.494988 0.000000 3.373349 3.366950 3.773918 5.214424 2.179178 6.146181 1.094833 2.167175 2.816232 6.425484 6.012909 3.959085 5.402562 5.774340 2.506469 7.135078 0.000000 2.694404 2.686049 3.201075 4.338833 2.152280 5.394525 1.097560 2.135378 2.714867 6.080685 5.182098 3.861746 4.196705 4.994219 3.066753 6.251823 1.774834 0.000000 3.794048 2.049941 3.290444 4.432571 3.454860 5.795587 2.162592 1.094310 4.664720 6.210597 6.208026 3.600949 4.551763 4.558245 3.812898 6.573157 2.533509 2.433658 0.000000 3.270110 2.067531 2.649379 4.024258 2.821174 5.110473 2.176696 1.096215 4.250287 5.119098 5.603460 2.418500 4.547840 4.165538 2.670089 6.018447 2.498807 3.060501 1.769704 0.000000 2.641073 4.810517 3.989141 4.882410 2.161200 4.840609 3.474004 4.653958 1.095419 5.129049 3.861860 4.219138 5.082034 5.885912 2.473149 5.819217 3.814030 3.723243 5.560272 4.932305 0.000000 3.354411 4.869296 4.516268 5.732445 2.172888 6.083391 2.786156 4.221079 1.094043 6.351333 5.346542 4.721500 5.891352 6.622283 2.507702 7.105015 2.637075 3.063371 4.919193 4.504468 1.778445 0.000000 2.651460 4.356614 3.983347 4.874984 2.170476 5.258584 2.793625 4.153822 1.095566 5.930372 4.366036 4.566631 4.747104 5.864512 3.064722 6.148938 3.206296 2.532842 4.819209 4.778002 1.756626 1.780188 0.000000 3.107240 4.160987 2.818402 2.898784 3.863979 2.195298 4.990713 4.792957 4.765985 1.094487 2.735657 2.251231 3.877591 3.328614 3.455800 3.079043 5.722835 5.625825 5.830523 4.553336 4.411736 5.550786 5.387979 0.000000 4.137515 4.373751 3.298179 2.756405 5.110230 2.173919 5.924273 5.311169 6.210718 1.094904 3.463200 2.815780 3.768082 2.598090 4.822777 2.530215 6.754170 6.477776 6.190814 5.073787 5.995351 7.046693 6.694713 1.775112 0.000000 4.370532 5.413686 4.083249 3.492703 5.384354 2.166169 6.531708 6.301060 6.110557 1.095695 2.785653 3.763551 4.309508 3.778700 5.128053 2.441948 7.353422 7.014100 7.285817 6.163820 5.602350 6.993586 6.571132 1.763125 1.768391 0.000000 2.301228 4.377586 3.035574 3.005209 3.286010 2.207806 4.633271 5.035439 3.517772 2.649769 1.093901 3.276934 3.376919 3.989570 3.461920 3.063358 5.457659 4.881890 6.045426 5.263018 2.948616 4.515752 3.792720 2.431786 3.685004 2.948282 0.000000 3.723647 5.426102 4.140179 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0.30868 -0.34197 -0.41728 -0.43944 0.08586 -0.83022 0.23408 -0.76207 -0.10357 0.26125 -0.71153 0.70128 -0.18635 -0.43003 0.08101 -0.27771 -0.63898 0.73265 -1.19252 0.37766 2.02953 -0.50469 0.34946 -0.26359 0.44466 0.15402 -0.41947 0.68523 -0.12455 -0.10098 -0.06929 -0.02686 -0.03409 0.02704 0.07170 0.00343 0.03723 0.06765 0.08153 0.08862 0.00566 -0.00138 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 29 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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|29 H 1S|2S 1.13234 0.85933 0.94306 0.91217 1.10269 1.07615 1.26652 0.29219 0.24508 0.40717 1.13231 0.85938 0.94207 0.89794 0.99330 1.19520 1.25937 0.16205 0.36884 0.39964 1.17448 0.81400 0.76236 0.49511 0.85689 0.70796 0.95332 0.00103 0.03361 0.20496 1.17424 0.81411 0.72565 0.63039 0.86218 0.91113 0.91406 0.07715 0.18850 0.20949 1.17438 0.81407 0.74561 0.49673 0.76557 0.90367 0.90484 0.01931 0.03102 0.11184 1.17431 0.81420 0.72646 0.53565 0.88849 0.86793 0.86719 0.12135 0.02335 -0.00205 1.17422 0.81420 0.72846 0.58228 0.89588 0.87167 0.92954 0.16677 0.04521 0.19803 1.17432 0.81413 0.74430 0.59166 0.77785 0.92708 0.91805 0.09550 0.14145 0.17190 1.17420 0.81425 0.72769 0.68560 0.92627 0.87799 0.92879 0.21387 0.15074 0.22904 1.17423 0.81430 0.72670 0.68796 0.92228 0.92173 0.87801 0.24228 0.23677 0.13816 1.17424 0.81425 0.72815 0.67848 0.92106 0.87065 0.92373 0.17273 0.15154 0.25809 0.52605 0.26632 0.51433 0.24884 0.51627 0.26557 0.52378 0.28657 0.52303 0.26796 0.51528 0.27995 0.51302 0.26089 0.52090 0.24393 0.52114 0.29479 0.51304 0.25782 0.51346 0.27793 0.51181 0.25839 0.51706 0.26649 0.51648 0.26893 0.51500 0.26830 0.51373 0.25947 0.51836 0.28942 0.51544 0.26265 -1.4562 0.4833 -1.6622 2.2621 -62.3968 -72.2862 -69.1181 -1.7017 1.8427 0.8677 5.5369 -4.3525 -1.1844 -1.7017 1.8427 0.8677 -22.5065 -5.2723 8.1295 -5.8515 -9.7068 2.3692 -5.0850 -3.4869 -2.9383 -2.0537 -1679.2335 -774.8904 -263.4949 14.2445 14.4687 -0.5681 -4.7205 10.2321 -4.8973 -398.4647 -335.8368 -171.9517 -9.2115 1.3232 -1.8753 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:10,11,9,7,8,4,6,5,3,2,1/E:(1,2)/rA:29OOCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s1;s4;s5;s2s7;s5;s6;s6;s3;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.420822 0.000000 1.464647 1.469464 0.000000 2.454115 2.403272 1.526411 0.000000 1.489575 2.896912 2.437561 3.790201 0.000000 3.104715 3.852641 2.628478 1.556775 4.483488 0.000000 2.470388 2.480982 2.870836 4.265068 1.544898 5.354622 0.000000 2.867531 1.476074 2.418718 3.736716 2.523402 5.037172 1.541934 0.000000 2.418317 4.284027 3.745688 4.869188 1.527740 5.303786 2.578146 3.911505 0.000000 3.616764 4.395557 3.070565 2.584062 4.682743 1.548768 5.694848 5.321232 5.566620 0.000000 3.109358 4.619172 3.344931 2.586936 4.479340 1.548095 5.565056 5.662312 4.852083 2.551967 0.000000 2.100496 2.099330 1.118154 2.216556 2.639572 2.925708 3.197666 2.623471 4.023534 2.766212 3.808320 0.000000 2.674537 2.615030 2.137071 1.106107 4.052766 2.194750 4.369901 3.990910 4.956718 3.530095 2.727613 3.100311 0.000000 3.374265 2.526725 2.115288 1.107191 4.546775 2.187865 4.787290 3.913390 5.778491 2.917719 3.511896 2.526658 1.779451 0.000000 2.116700 3.272207 2.667410 4.079407 1.116332 4.610429 2.179315 2.773941 2.183438 4.433586 4.783021 2.377181 4.601049 4.716014 0.000000 4.124173 4.524661 3.505874 2.139259 5.534967 1.111034 6.291874 5.836841 6.365422 2.157016 2.157012 3.825141 2.548138 2.362778 5.685583 0.000000 3.435732 3.438393 3.861723 5.314135 2.189800 6.351576 1.107912 2.186130 2.882389 6.540249 6.543681 3.983095 5.472171 5.789364 2.508716 7.318667 0.000000 2.746285 2.765977 3.296189 4.454141 2.171609 5.608522 1.105615 2.177419 2.774293 6.212120 5.659996 3.912320 4.277797 5.034202 3.089492 6.475986 1.795394 0.000000 3.843852 2.064241 3.340357 4.467271 3.498917 5.888169 2.208096 1.101709 4.758204 6.266619 6.557579 3.616118 4.573781 4.484007 3.814685 6.584670 2.593746 2.505113 0.000000 3.300993 2.123650 2.699987 4.073576 2.817896 5.209561 2.191490 1.114174 4.269457 5.167336 5.973549 2.416032 4.583889 4.136135 2.605405 6.031768 2.503797 3.101744 1.803390 0.000000 2.654475 4.870480 4.020989 4.962181 2.176183 5.062337 3.528716 4.695326 1.103674 5.202192 4.420062 4.195595 5.133898 5.941125 2.514866 6.133200 3.879212 3.787471 5.637763 4.931109 0.000000 3.396927 4.964266 4.593293 5.842840 2.177288 6.323333 2.848154 4.284792 1.105252 6.455898 5.925471 4.731392 5.970003 6.684756 2.543333 7.400449 2.710512 3.125892 5.031694 4.531132 1.794202 0.000000 2.666855 4.431121 4.043528 4.982019 2.172002 5.498872 2.832969 4.204372 1.104203 6.039908 4.897824 4.580024 4.821089 5.932852 3.100701 6.482431 3.260055 2.576933 4.910041 4.802206 1.788427 1.795023 0.000000 3.134227 4.279905 2.876170 2.937896 3.952732 2.202781 5.115254 4.938254 4.763083 1.106171 2.787987 2.385594 3.876095 3.456085 3.562043 3.089594 5.856339 5.734610 5.970675 4.703056 4.342999 5.573049 5.376175 0.000000 4.126118 4.318258 3.221650 2.787063 5.078425 2.212140 5.880146 5.232131 6.169700 1.106968 3.525930 2.716688 3.840828 2.699435 4.723069 2.551212 6.685505 6.479643 6.093659 4.940257 5.937463 6.990403 6.691440 1.792876 0.000000 4.540082 5.488170 4.145416 3.535223 5.600378 2.195942 6.715774 6.414801 6.320486 1.105845 2.823146 3.846968 4.368479 3.847546 5.322806 2.461688 7.541708 7.214374 7.370055 6.240689 5.802658 7.208785 6.790164 1.782313 1.788076 0.000000 2.427079 4.407085 3.087287 2.860478 3.632882 2.194552 4.870005 5.211560 3.830967 2.852175 1.102829 3.510941 3.039665 3.908638 3.955272 3.084858 5.773081 5.004716 6.171956 5.514308 3.328441 4.888746 3.944386 2.642593 3.850356 3.258792 0.000000 4.086227 5.660273 4.329143 3.544549 5.361658 2.197275 6.556532 6.675831 5.608072 2.768338 1.106762 4.627216 3.759591 4.347003 5.547432 2.509909 7.489610 6.697416 7.603636 6.897921 5.003421 6.644323 5.708822 3.068208 3.807511 2.585967 1.798462 0.000000 3.452153 4.787575 3.743028 2.832815 4.869623 2.200695 5.780587 5.915242 5.150045 3.517648 1.106161 4.446892 2.523571 3.741571 5.381441 2.490361 6.811312 5.664723 6.697355 6.404850 4.837117 6.253200 4.955360 3.829643 4.382337 3.810478 1.782583 1.790393 0.000000 1.6136588 0.7106482 0.5671152 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= 145 145 145 145 145 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 5253 NPrTT= 25936 LenC2= 5055 LenP2D= 17310. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 3.16D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 145 145 145 145 145 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -503.221035152494 -503.309193644431 -0.088158491937 -503.506618564655 -0.197424920224 -503.510493729953 -0.003875165298 -503.513784571155 -0.003290841202 -503.513860258929 -0.000075687775 -503.513870580103 -0.000010321173 -503.513871815398 -0.000001235295 -503.514026863705 -0.000155048308 -503.514027117336 -0.000000253631 -503.514027101703 0.000000015633 -503.514027127794 -0.000000026090 -503.514027128374 -0.000000000580 -503.514027128426 -0.000000000053 -503.514027128416 0.000000000010 -503.514027128 15 5.017242217326e+02 -2.581971882994e+03 8.729539700916e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255042. IVT= 84308 IEndB= 84308 NGot= 939524096 MDV= 881857243 LenX= 881857243 LenY= 881835486 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.72895812e-01 1.90146099e-01 -6.53972992e-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 8 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 0.007363616 0.005845045 0.011583152 0.009252517 -0.017947679 0.018281485 0.023950660 -0.008523225 0.009533579 0.006311401 -0.005104044 0.001396657 -0.024746904 0.013491163 -0.000726871 -0.014685240 0.004495097 -0.001320225 -0.003877699 -0.001253093 -0.000567917 -0.019793560 -0.001270796 -0.004677325 0.005780841 0.003864228 0.000977180 0.007436553 -0.003541462 -0.001382656 0.019656077 0.014821542 0.004126299 -0.002719418 0.000946231 -0.014702463 -0.004352138 0.001765922 0.004179762 -0.001482203 -0.006441959 -0.004083941 -0.000277667 -0.002853041 -0.012610085 0.005297517 -0.003343204 0.003464686 -0.006272318 0.001799590 -0.004217991 -0.000825536 0.002388554 0.005373239 -0.000863197 -0.005770680 0.002952559 -0.000366208 -0.000104519 -0.012540271 0.003864528 0.004507843 -0.002973423 -0.005718029 0.001069823 -0.003193025 -0.001645504 -0.001710369 0.005915217 -0.005756233 0.002725329 -0.002286503 0.001579815 -0.007091877 -0.004385440 0.005349682 0.003868804 -0.002450125 -0.006060346 -0.001998433 -0.000084229 0.008778061 0.004863906 0.001585523 -0.005179070 0.000501304 0.002833152 0.024746904 0.007797902 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -503.529102748326 -503.529116541700 -0.000013793374 -503.529116556912 -0.000000015212 -503.529116580209 -0.000000023297 -503.529116583980 -0.000000003771 -503.529116584468 -0.000000000489 -503.529116584503 -0.000000000034 -503.529116584493 0.000000000010 -503.529116584 8 5.009373766433e+02 -2.545358340130e+03 8.551964670679e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255042. IVT= 84308 IEndB= 84308 NGot= 939524096 MDV= 881857243 LenX= 881857243 LenY= 881835486 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= 10731 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 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 -18.759201 -18.759111 -9.983714 -9.953248 -9.944182 -9.899975 -9.895620 -9.887180 -9.884128 -9.874755 -9.862287 -0.961377 -0.899241 -0.737702 -0.709918 -0.657818 -0.638798 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1.210030 1.230096 1.252183 1.261231 1.320309 1.345414 1.399632 1.449085 1.765249 1.786920 22.436315 22.518070 22.553312 22.563888 22.632699 22.642327 22.654346 22.669116 22.687110 41.555093 41.565248 29.117021 29.116916 15.960976 15.960229 15.958844 15.956560 15.960591 15.955951 15.956056 15.957214 15.957020 2.309365 2.668214 1.429375 1.436431 1.508862 1.590479 1.337937 1.547908 1.589358 1.292346 1.357544 1.464704 1.238203 1.258112 1.112426 1.266501 1.075849 1.068963 1.104672 1.231659 1.212230 1.393421 1.040128 1.371110 1.151336 1.267811 1.455915 1.329532 1.318523 1.984377 1.678476 2.126464 2.393077 2.011205 1.727821 1.116708 1.284426 1.527620 1.099422 1.049524 1.117744 1.081416 1.507159 1.279977 1.196414 1.223531 1.717590 1.234257 1.241191 1.175213 1.204487 1.273410 1.191156 1.330315 1.356539 1.359476 1.303208 1.465426 1.442433 1.440060 1.494161 1.422021 1.329839 1.482832 1.374728 1.338281 1.488771 1.708636 1.876932 1.586011 1.598430 1.557314 1.739740 1.764753 1.766018 1.855473 1.784094 2.420771 2.287639 2.059602 2.606602 1.869242 2.227767 1.843272 2.014932 1.855890 1.918437 1.855889 1.839420 2.253261 2.704736 2.807768 2.905728 2.824911 2.936059 3.030761 2.810839 3.048814 3.066743 2.909634 2.826691 2.977912 2.725980 2.912640 2.797336 2.690291 2.795869 2.585493 2.663938 2.627440 2.675218 2.681561 2.714334 2.726872 2.754564 2.688731 2.769796 2.790719 2.886975 2.965660 2.825072 2.846738 5.377174 5.190086 57.405651 57.420340 57.403556 57.402859 57.389503 57.393740 57.379868 57.391977 57.374518 105.842449 105.848172 5.009373766433D+02 PT1271.600S 2017-07-30T09:53:13.000+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 29 O 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 -0.236701 -0.210087 -0.003708 -0.506891 0.032977 -0.016891 -0.406269 -0.356243 -0.728456 -0.742417 -0.692919 0.207628 0.236833 0.218160 0.189655 0.209007 0.204764 0.226095 0.235172 0.184068 0.229133 0.208610 0.229795 0.216448 0.214589 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1.10678 1.11337 1.12965 1.16030 1.16804 1.19020 1.21003 1.23010 1.25218 1.26123 1.32031 1.34541 1.39963 1.44908 1.76525 1.78692 22.43631 22.51807 22.55331 22.56389 22.63270 22.64233 22.65435 22.66912 22.68711 41.55509 41.56525 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 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 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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 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 29 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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|29 H 1S|2S 1.13243 0.85928 0.94635 0.92932 1.07184 1.07285 1.25688 0.30313 0.27476 0.41858 1.13243 0.85929 0.94794 0.91676 0.98207 1.18105 1.23971 0.19802 0.37490 0.40666 1.17460 0.81400 0.76313 0.52096 0.84366 0.69013 0.93559 -0.00158 0.04338 0.19610 1.17427 0.81414 0.72506 0.64945 0.85340 0.90912 0.91069 0.06805 0.16844 0.19231 1.17449 0.81405 0.74517 0.52612 0.74396 0.89868 0.88629 0.02868 0.03145 0.11195 1.17436 0.81421 0.72463 0.55460 0.87617 0.86554 0.85559 0.10704 0.02352 0.01359 1.17427 0.81424 0.72766 0.59486 0.88611 0.86105 0.92622 0.15180 0.04890 0.20229 1.17442 0.81413 0.74376 0.61359 0.75640 0.92002 0.90388 0.09485 0.14791 0.16792 1.17423 0.81429 0.72642 0.69574 0.92127 0.87051 0.92684 0.21179 0.14741 0.22882 1.17427 0.81433 0.72468 0.69889 0.91702 0.91418 0.86943 0.24270 0.23895 0.13999 1.17426 0.81433 0.72520 0.69266 0.92815 0.86854 0.90614 0.22337 0.15206 0.22086 0.51724 0.28626 0.50981 0.26407 0.51115 0.27370 0.51565 0.30259 0.51788 0.28777 0.50971 0.29374 0.50953 0.26440 0.51674 0.25120 0.51324 0.30666 0.50884 0.26011 0.50879 0.28835 0.50811 0.26317 0.51161 0.27098 0.51171 0.27681 0.51120 0.27671 0.50766 0.24403 0.51172 0.29349 0.51182 0.28271 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 O 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 -0.265430 -0.238831 0.020051 -0.464934 0.039160 -0.009261 -0.387404 -0.336868 -0.717312 -0.734449 -0.705569 0.196497 0.226122 0.215150 0.181753 0.194347 0.196553 0.226070 0.232068 0.180101 0.231052 0.202866 0.228718 0.217409 0.211477 0.212089 0.248311 0.194789 0.205474 0.00000 -6.05321062e-01 1.46189799e-01 -7.06819304e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5386 0.3716 -1.7966 2.3943 -61.5325 -72.0598 -69.3085 -1.4958 2.1284 0.9694 6.1011 -4.4262 -1.6749 -1.4958 2.1284 0.9694 -22.9983 -7.4440 7.3611 -6.1180 -9.3654 0.6275 -4.4871 -4.1984 -3.5024 -1.9047 -1847.9535 -773.6074 -283.5163 7.8417 -14.2755 -7.5530 -0.2580 -11.5215 2.1366 -425.0598 -365.8036 -176.6763 -7.9724 -6.9631 -5.4642 0 -503.5291166 4.37E-9 1.207E-5 4.5359963,-3.290773,-1.2452234,-1.1120983,1.5824275,0.7207528 C01 [X(C9H18O2)] -0.6053211 0.1461898 -0.7068193 @ 0.000017695 0.000014864 0.000011517 0.000014333 -0.000013863 0.000030588 0.000013706 -0.000005720 -0.000020847 0.000000024 0.000004102 -0.000013118 -0.000017410 0.000012225 -0.000025350 -0.000010723 0.000012440 0.000032568 0.000007290 -0.000002709 0.000005234 -0.000039842 0.000010135 -0.000033131 0.000008581 -0.000004496 -0.000013863 -0.000001404 -0.000006280 -0.000004127 0.000008682 -0.000018871 -0.000004629 -0.000005093 -0.000003657 0.000013700 -0.000014911 -0.000005454 0.000010509 -0.000004325 -0.000000012 0.000015405 0.000006192 -0.000002439 -0.000002943 -0.000002157 -0.000005691 0.000007708 -0.000000414 0.000006434 -0.000017863 -0.000006246 0.000005274 -0.000016920 -0.000000439 0.000004656 -0.000005710 0.000005124 0.000001742 -0.000000133 0.000003939 0.000001614 -0.000010192 0.000004980 0.000005081 -0.000013775 -0.000002616 0.000006310 -0.000012880 0.000011941 -0.000009504 0.000008530 0.000006632 -0.000007599 0.000016690 0.000007048 -0.000003110 0.000015132 -0.000001013 0.000003047 0.000004284 -0.000002234 -0.000002053 0.000010373 -0.000007340 0.000003537 0.000013244 140.0951 AuxInfo=1/0/N:10,11,9,7,8,4,6,5,3,2,1/E:(1,2)/rA:29OOCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s1;s4;s5;s2s7;s5;s6;s6;s3;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000102934 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 140.0951 0 1 AuxInfo=1/0/N:10,11,9,7,8,4,6,5,3,2,1/E:(1,2)/rA:29OOCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s1;s4;s5;s2s7;s5;s6;s6;s3;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22602.inp" -scrdir="/scratch/" chk=000102934-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 000102934 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 16 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 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 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 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| 0.000198 0.000036 0.022236 0.006491 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.041003e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 685.6953804043 146 336 146 44 44 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 29 29 29 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 0 140.0951 AuxInfo=1/0/N:10,11,9,7,8,4,6,5,3,2,1/E:(1,2)/rA:29OOCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s1;s4;s5;s2s7;s5;s6;s6;s3;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.420823 0.000000 1.464647 1.469464 0.000000 2.454115 2.403272 1.526411 0.000000 1.489575 2.896912 2.437562 3.790201 0.000000 3.104715 3.852641 2.628477 1.556774 4.483488 0.000000 2.470388 2.480982 2.870836 4.265068 1.544897 5.354621 0.000000 2.867531 1.476074 2.418719 3.736717 2.523402 5.037172 1.541934 0.000000 2.418316 4.284027 3.745688 4.869188 1.527739 5.303785 2.578146 3.911505 0.000000 3.616765 4.395557 3.070565 2.584063 4.682744 1.548768 5.694848 5.321232 5.566620 0.000000 3.109358 4.619172 3.344930 2.586936 4.479340 1.548095 5.565056 5.662312 4.852082 2.551967 0.000000 2.100496 2.099330 1.118154 2.216556 2.639572 2.925708 3.197665 2.623471 4.023532 2.766213 3.808320 0.000000 2.674538 2.615031 2.137071 1.106107 4.052766 2.194750 4.369901 3.990910 4.956718 3.530095 2.727613 3.100311 0.000000 3.374266 2.526726 2.115288 1.107191 4.546776 2.187865 4.787290 3.913391 5.778491 2.917719 3.511897 2.526659 1.779452 0.000000 2.116701 3.272207 2.667411 4.079408 1.116332 4.610429 2.179315 2.773941 2.183437 4.433586 4.783021 2.377181 4.601050 4.716015 0.000000 4.124173 4.524660 3.505874 2.139258 5.534967 1.111034 6.291873 5.836841 6.365421 2.157016 2.157012 3.825141 2.548138 2.362778 5.685583 0.000000 3.435732 3.438393 3.861723 5.314135 2.189800 6.351576 1.107912 2.186130 2.882389 6.540249 6.543680 3.983094 5.472171 5.789365 2.508716 7.318667 0.000000 2.746285 2.765978 3.296189 4.454142 2.171608 5.608522 1.105615 2.177420 2.774292 6.212121 5.659995 3.912320 4.277798 5.034203 3.089492 6.475986 1.795393 0.000000 3.843852 2.064241 3.340358 4.467272 3.498917 5.888169 2.208096 1.101709 4.758204 6.266620 6.557579 3.616118 4.573781 4.484008 3.814685 6.584670 2.593746 2.505113 0.000000 3.300992 2.123649 2.699986 4.073576 2.817896 5.209560 2.191489 1.114173 4.269456 5.167336 5.973548 2.416031 4.583888 4.136134 2.605404 6.031767 2.503797 3.101743 1.803391 0.000000 2.654475 4.870479 4.020989 4.962181 2.176183 5.062337 3.528716 4.695326 1.103673 5.202192 4.420062 4.195595 5.133898 5.941126 2.514866 6.133200 3.879212 3.787470 5.637763 4.931108 0.000000 3.396926 4.964266 4.593293 5.842840 2.177287 6.323332 2.848154 4.284791 1.105252 6.455898 5.925470 4.731391 5.970002 6.684756 2.543332 7.400448 2.710511 3.125891 5.031693 4.531131 1.794201 0.000000 2.666855 4.431121 4.043528 4.982020 2.172002 5.498872 2.832969 4.204372 1.104203 6.039908 4.897824 4.580024 4.821089 5.932853 3.100702 6.482431 3.260054 2.576932 4.910041 4.802205 1.788426 1.795022 0.000000 3.134228 4.279905 2.876170 2.937896 3.952733 2.202780 5.115254 4.938255 4.763083 1.106171 2.787987 2.385594 3.876095 3.456086 3.562044 3.089594 5.856340 5.734610 5.970675 4.703056 4.343000 5.573049 5.376176 0.000000 4.126118 4.318258 3.221649 2.787063 5.078425 2.212140 5.880145 5.232131 6.169699 1.106968 3.525930 2.716688 3.840828 2.699435 4.723069 2.551213 6.685505 6.479643 6.093660 4.940257 5.937463 6.990403 6.691440 1.792876 0.000000 4.540083 5.488170 4.145416 3.535223 5.600378 2.195941 6.715773 6.414802 6.320485 1.105844 2.823145 3.846968 4.368478 3.847546 5.322807 2.461688 7.541708 7.214374 7.370055 6.240689 5.802658 7.208784 6.790164 1.782312 1.788076 0.000000 2.427079 4.407085 3.087287 2.860478 3.632882 2.194551 4.870005 5.211560 3.830967 2.852175 1.102828 3.510941 3.039665 3.908638 3.955272 3.084858 5.773081 5.004716 6.171956 5.514307 3.328442 4.888746 3.944387 2.642593 3.850356 3.258791 0.000000 4.086227 5.660272 4.329143 3.544549 5.361658 2.197275 6.556531 6.675831 5.608072 2.768337 1.106762 4.627216 3.759591 4.347003 5.547432 2.509909 7.489610 6.697416 7.603636 6.897920 5.003421 6.644322 5.708822 3.068207 3.807511 2.585965 1.798462 0.000000 3.452154 4.787576 3.743028 2.832814 4.869623 2.200695 5.780588 5.915243 5.150045 3.517648 1.106161 4.446892 2.523571 3.741571 5.381442 2.490360 6.811312 5.664724 6.697356 6.404850 4.837117 6.253200 4.955361 3.829643 4.382337 3.810477 1.782583 1.790393 0.000000 C9H18O2 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 0 140.0951 AuxInfo=1/0/N:10,11,9,7,8,4,6,5,3,2,1/E:(1,2)/rA:29OOCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s1;s4;s5;s2s7;s5;s6;s6;s3;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6136588 0.7106482 0.5671152 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= 5253 NPrTT= 25936 LenC2= 5055 LenP2D= 17310. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 3.16D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 145 145 145 145 145 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -503.255587360437 -503.335158366653 -0.079571006216 -503.518777276904 -0.183618910251 -503.524669600207 -0.005892323303 -503.528814120427 -0.004144520220 -503.528907080111 -0.000092959684 -503.528918556548 -0.000011476437 -503.528920419218 -0.000001862670 -503.529100798028 -0.000180378810 -503.529101010031 -0.000000212003 -503.529100992407 0.000000017624 -503.529101022126 -0.000000029720 -503.529101022987 -0.000000000860 -503.529101023072 -0.000000000085 -503.529101023068 0.000000000004 -503.529101023073 -0.000000000005 -503.529101023 16 5.009374652331e+02 -2.545358499351e+03 8.551965526903e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255290. IVT= 84556 IEndB= 84556 NGot= 939524096 MDV= 881856995 LenX= 881856995 LenY= 881835238 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= 10731 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59179159. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 4.99D-15 1.11D-09 XBig12= 8.96D+01 1.76D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 4.99D-15 1.11D-09 XBig12= 1.35D+01 4.44D-01. 87 vectors produced by pass 2 Test12= 4.99D-15 1.11D-09 XBig12= 2.16D-02 1.83D-02. 87 vectors produced by pass 3 Test12= 4.99D-15 1.11D-09 XBig12= 4.50D-06 1.79D-04. 36 vectors produced by pass 4 Test12= 4.99D-15 1.11D-09 XBig12= 1.69D-10 1.40D-06. 3 vectors produced by pass 5 Test12= 4.99D-15 1.11D-09 XBig12= 6.97D-15 6.32D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 387 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 117.625 -0.149 102.261 1.085 -0.643 88.557 165.404 0.636 157.131 4.614 1.650 148.322 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1162.100S 2017-07-30T09:58:22.000+02:00 -18.75920 -18.75910 -9.98371 -9.95325 -9.94418 -9.89997 -9.89562 -9.88718 -9.88412 -9.87475 -9.86229 -0.96137 -0.89924 -0.73770 -0.70992 -0.65782 -0.63880 -0.60078 -0.57535 -0.55233 -0.51566 -0.48678 -0.44520 -0.43410 -0.41894 -0.39893 -0.39280 -0.39076 -0.36708 -0.36289 -0.35059 -0.34042 -0.32749 -0.32170 -0.32035 -0.30807 -0.30308 -0.28819 -0.27525 -0.27201 -0.26389 -0.25371 -0.21431 -0.20576 0.06085 0.06644 0.08368 0.09428 0.09748 0.10918 0.12131 0.12537 0.13092 0.13341 0.14308 0.15047 0.15460 0.16281 0.17000 0.17392 0.17519 0.17926 0.18561 0.19091 0.19940 0.20131 0.20682 0.21444 0.21954 0.22539 0.23607 0.23994 0.24967 0.27006 0.27350 0.29173 0.30346 0.30914 0.32157 0.33311 0.33793 0.34186 0.35074 0.36158 0.36938 0.37319 0.39143 0.40219 0.41809 0.42666 0.43815 0.45949 0.46246 0.48424 0.49258 0.50503 0.53470 0.55936 0.58831 0.61800 0.72837 0.81424 0.83899 0.85699 0.87205 0.89277 0.91957 0.92469 0.93527 0.96673 0.98425 0.99614 1.00822 1.03724 1.04428 1.06544 1.07024 1.07517 1.09671 1.10679 1.11337 1.12966 1.16030 1.16804 1.19021 1.21003 1.23010 1.25219 1.26123 1.32031 1.34541 1.39963 1.44909 1.76525 1.78692 22.43632 22.51807 22.55331 22.56389 22.63270 22.64233 22.65435 22.66912 22.68711 41.55510 41.56525 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 O 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 -0.265434 -0.238823 0.020153 -0.464989 0.039072 -0.009223 -0.387312 -0.336922 -0.717313 -0.734447 -0.705565 0.196456 0.226120 0.215159 0.181765 0.194342 0.196551 0.226054 0.232067 0.180115 0.231056 0.202867 0.228722 0.217402 0.211474 0.212088 0.248307 0.194785 0.205475 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O C C C C C C C C C -0.265434 -0.238823 0.216608 -0.023711 0.220837 0.185119 0.035293 0.075259 -0.054668 -0.093483 -0.056997 0.00000 6.18628617e-01 1.54853553e-01 6.93358073e-01 1.17624827e+02 -1.48563449e-01 1.02260966e+02 1.08462943e+00 -6.42527709e-01 8.85570665e+01 -18.2000 -12.0965 0.0004 0.0006 0.0008 8.5773 25.4235 82.5184 113.8954 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.1260 82.4519 113.8793 153.7282 167.9104 201.6318 218.9026 235.3632 261.7880 290.9906 317.1414 349.0493 376.6335 414.9817 420.8521 465.1787 509.6679 548.9547 619.6301 762.0943 784.8327 827.6899 853.2877 879.3957 902.2440 912.5247 937.8534 955.5285 967.3380 974.6126 982.5295 1027.7107 1062.0992 1081.7697 1125.6962 1132.6279 1155.1620 1168.6080 1199.9291 1207.6954 1224.0489 1248.9429 1294.8986 1297.5839 1304.8374 1327.4713 1334.1174 1350.8906 1355.5385 1366.1795 1375.5890 1386.6474 1393.1283 1395.5516 1434.9369 1449.7863 1459.3844 1465.8134 1466.5327 1474.3080 1479.3860 1486.4892 1491.8579 2886.6495 2909.3645 2931.1482 2956.3297 2967.3718 2976.6599 2989.4555 2993.4252 2999.6219 3056.6349 3062.2184 3063.3691 3064.8461 3067.3564 3083.9838 3089.0120 3096.9381 3097.3295 2.9008 2.6450 3.3526 2.9400 2.5188 1.1447 1.1018 2.8319 1.0608 2.2307 2.6573 1.9362 2.2408 3.5012 4.4939 2.1718 3.6328 2.4389 3.0879 2.4526 3.2307 2.3404 2.9753 3.2734 2.9341 1.2637 1.6661 1.4512 1.5742 1.7578 1.7823 3.1733 2.0200 2.7989 1.8633 1.9473 1.9520 2.1657 1.9160 1.3729 1.2246 1.2367 1.4457 1.1589 1.3256 1.4073 1.3400 1.2678 1.4243 1.3149 1.2152 1.2818 1.2197 1.5928 1.0966 1.0849 1.0470 1.0467 1.0932 1.0516 1.0503 1.0480 1.0556 1.0828 1.0827 1.0695 1.0814 1.0353 1.0375 1.0398 1.0565 1.0617 1.1010 1.1000 1.1005 1.0992 1.0989 1.0956 1.0992 1.1001 1.0984 0.0010 0.0106 0.0256 0.0409 0.0418 0.0274 0.0311 0.0924 0.0428 0.1113 0.1575 0.1390 0.1873 0.3552 0.4690 0.2769 0.5560 0.4330 0.6985 0.8393 1.1725 0.9447 1.2764 1.4915 1.4073 0.6200 0.8634 0.7807 0.8679 0.9837 1.0137 1.9747 1.3425 1.9298 1.3911 1.4718 1.5347 1.7425 1.6254 1.1797 1.0811 1.1366 1.4283 1.1496 1.3297 1.4612 1.4052 1.3631 1.5420 1.4460 1.3548 1.4521 1.3947 1.8277 1.3303 1.3435 1.3138 1.3250 1.3853 1.3467 1.3543 1.3643 1.3843 5.3161 5.3997 5.4141 5.5684 5.3711 5.4164 5.4750 5.5776 5.6284 6.0609 6.0772 6.0849 6.0836 6.0917 6.1395 6.1798 6.2168 6.2086 0.1331 1.7684 0.9681 1.5440 2.8205 0.3943 0.8696 2.8218 0.0510 2.7898 1.0315 0.9660 1.4310 0.6482 4.0930 4.1213 1.4468 4.1824 8.7244 8.2153 0.8988 14.1260 9.6547 48.1267 77.7943 13.0803 19.8776 3.2268 3.3020 6.4127 17.0689 14.6486 20.9311 120.7197 14.5507 24.1124 18.0313 4.6730 9.1799 5.9600 5.7579 2.9298 7.2890 29.8443 6.1125 3.6888 10.8377 6.1333 16.2494 3.4026 20.0598 19.5436 16.3846 10.4927 8.5088 5.6277 10.8758 3.5765 11.7287 0.9936 9.6950 13.7039 15.0399 49.2333 49.2993 96.0672 30.8867 41.2094 42.5548 12.1228 45.9061 25.4227 1.2726 52.9781 28.5457 41.3328 74.1519 35.2026 35.1835 32.2955 30.2088 8 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 -0.04 -0.03 0.07 0.01 0.00 -0.07 0.00 -0.05 0.01 -0.02 -0.06 0.05 -0.03 -0.03 0.06 0.02 0.01 0.02 -0.02 0.03 -0.03 0.03 0.00 -0.10 -0.08 0.00 0.14 0.14 0.21 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