Gaussian 09 GINC-KIMIK2123 CBGUSER 000033294 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 267.17606099999983 0 1 AuxInfo=1/0/N:9,10,11,12,18,16,17,14,15,8,6,7,13,5,3,4,2,1/E:(1,2,3,4)(6,7)(8,9)(11,12)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,13.3,14.1,17.4/rA:39SP4OOO1CCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s1;s6;s6;s7;s7;s8;s13;s13;s14;s15;s16s17;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12655.inp" -scrdir="/scratch/" chk=000033294.chk nprocshared=8 mem=31GB #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 000033294 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 32 31 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 2 8 3 4 5 6 7 9 10 19 11 12 20 13 21 22 23 24 25 26 27 28 29 30 31 32 33 34 14 15 16 35 17 36 18 37 18 38 39 2.1015 1.8037 1.6261 1.6258 1.5069 1.4175 1.4172 1.5212 1.5212 1.0949 1.521 1.5211 1.0957 1.5039 1.096 1.0959 1.0957 1.0935 1.0951 1.0941 1.0953 1.0956 1.0955 1.0936 1.095 1.0942 1.0953 1.0956 1.3887 1.3887 1.395 1.0865 1.395 1.0864 1.3946 1.0861 1.3949 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 2 1 1 1 3 3 4 2 2 3 3 3 9 9 10 4 4 4 11 11 12 1 1 1 13 13 21 6 6 6 23 23 24 6 6 6 26 26 27 7 7 7 29 29 30 7 7 7 32 32 33 8 8 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 2 2 2 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 3 4 5 4 5 5 6 7 9 10 19 10 19 19 11 12 20 12 20 20 13 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 14 15 15 16 35 35 17 36 36 18 37 37 18 38 38 17 39 39 105.2564 109.1702 110.6983 110.1804 102.8021 112.1747 111.5997 118.7862 120.0528 109.2168 109.2218 109.2391 111.877 109.499 107.7446 109.2217 109.2155 108.7687 111.8764 109.5 108.2035 112.1674 108.9518 108.9784 110.174 110.1485 106.2335 110.7803 111.3692 111.7891 105.8586 108.2827 108.5294 111.4822 110.3287 110.8431 108.6069 108.7411 106.6891 110.8339 111.265 111.7393 106.0307 108.376 108.3766 111.4614 110.3513 110.8507 108.6128 108.7348 106.6805 119.5635 119.5602 120.8763 119.563 121.0583 119.3787 119.56 121.0696 119.3704 119.9982 120.0033 119.9985 119.9978 120.0078 119.9944 120.0048 119.9974 119.9978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 2 2 2 1 4 5 1 3 5 2 2 2 2 2 2 3 3 3 10 10 10 19 19 19 3 3 3 9 9 9 19 19 19 4 4 4 12 12 12 20 20 20 4 4 4 11 11 11 20 20 20 1 1 21 21 22 22 8 8 15 15 8 8 14 14 13 13 35 35 13 13 36 36 14 14 37 37 15 15 38 38 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 2 2 2 8 8 8 3 3 3 4 4 4 6 6 6 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 3 4 5 13 21 22 6 6 6 7 7 7 9 10 19 11 12 20 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 14 15 14 15 14 15 16 35 16 35 17 36 17 36 18 37 18 37 18 38 18 38 17 39 17 39 16 39 16 39 56.3933 -56.0727 -179.9991 -179.9982 57.7497 -57.7597 62.415 179.9788 -60.0033 176.8954 60.4184 -59.9962 59.9955 -177.3595 -59.7433 60.0021 -177.3545 -59.4601 162.8176 -79.6447 41.9509 41.7754 159.313 -79.0914 -77.604 39.9336 161.5292 178.4337 57.6717 -60.2815 -60.5269 178.7111 60.7578 59.8809 -60.8811 -178.8344 164.0488 -78.2307 43.0599 43.0116 160.732 -77.9773 -76.9423 40.7782 162.0688 178.3588 57.588 -60.3734 -60.6004 178.6288 60.6674 60.1101 -60.6607 -178.6221 89.9976 -89.9731 -148.4478 31.5815 -31.5729 148.4564 -179.9761 -0.0432 -0.0058 179.9271 179.9807 0.0285 0.0104 -179.9418 0.0 179.9769 -179.9341 0.0429 -0.0092 -179.9901 179.9438 -0.0371 0.0011 179.9966 -179.9758 0.0196 0.0035 -179.9919 179.9844 -0.011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 234 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 39 39 39 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= 12561 NPrTT= 61165 LenC2= 10878 LenP2D= 32629. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.03D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00199 0.00291 0.00391 0.00415 0.00475 0.00590 0.01077 0.01273 0.01435 0.01641 0.02155 0.02158 0.02158 0.02159 0.02172 0.02198 0.02218 0.02254 0.02931 0.04141 0.04255 0.04999 0.05096 0.05453 0.05606 0.05647 0.05672 0.05736 0.05757 0.05772 0.05793 0.06418 0.06629 0.08020 0.08411 0.10940 0.11363 0.12615 0.13047 0.13607 0.15191 0.15458 0.15764 0.15842 0.15920 0.15975 0.15992 0.15995 0.16000 0.16001 0.16009 0.16018 0.16027 0.16057 0.16075 0.16156 0.16273 0.16666 0.17598 0.18184 0.19348 0.19504 0.20332 0.21445 0.21880 0.21998 0.22051 0.23232 0.23678 0.25225 0.25525 0.25808 0.26633 0.30317 0.30515 0.31276 0.31914 0.32740 0.33883 0.34127 0.34140 0.34165 0.34178 0.34182 0.34200 0.34210 0.34242 0.34278 0.34324 0.34339 0.34378 0.34483 0.34503 0.34985 0.35222 0.35245 0.35263 0.35270 0.35679 0.41836 0.42352 0.42791 0.43670 0.43769 0.45277 0.46419 0.46791 0.47341 0.48342 0.68057 RFO step: Lambda=-1.96680785D-08. 1 2 0.00104995 0.00000043 0.00000025 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 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 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 4.29848 3.66438 3.30251 3.26049 3.01126 2.84944 2.86118 2.90093 2.89349 2.09736 2.90109 2.89102 2.09389 2.84766 2.07715 2.08050 2.09005 2.08453 2.08786 2.08894 2.08579 2.08644 2.09026 2.08571 2.08654 2.08918 2.08436 2.08618 2.68347 2.68243 2.66738 2.07283 2.66933 2.07226 2.67415 2.07056 2.67249 2.07041 2.07061 1.70214 1.83942 1.75400 2.01487 1.70968 2.01051 2.09018 2.06694 2.08535 1.91668 1.82634 1.88312 1.98959 1.91968 1.92374 1.91977 1.81474 1.87180 1.98886 1.93306 1.92872 1.89425 1.84747 1.84704 1.97612 1.97175 1.91815 1.91848 1.93068 1.92486 1.89488 1.89058 1.90360 1.92043 1.93542 1.92449 1.89546 1.89315 1.89399 1.91660 1.94240 1.92563 1.89427 1.89332 1.89055 1.91735 1.93292 1.92446 1.89724 1.89411 1.89704 2.10536 2.10319 2.07464 2.10527 2.08329 2.09463 2.10477 2.08379 2.09462 2.09576 2.09315 2.09428 2.09600 2.09217 2.09502 2.08991 2.09649 2.09678 0.88934 -0.87979 3.12875 -2.91874 1.23798 -0.79770 1.51904 -2.96203 -0.72298 3.01571 1.14185 -1.04159 1.42169 -2.71917 -0.67063 1.30268 -2.84427 -0.80078 3.10407 -1.08674 1.02067 1.06145 -3.12936 -1.02195 -1.10922 0.98316 3.09057 3.13436 1.03696 -1.06126 -1.05461 3.13118 1.03296 1.11388 -0.98352 -3.08174 3.11752 -1.06778 1.03144 1.08789 -3.09740 -0.99819 -1.09957 0.99832 3.09754 3.12940 1.03339 -1.06700 -1.06383 3.12335 1.02296 1.12593 -0.97007 -3.07047 1.52704 -1.61476 -2.71036 0.43102 -0.51562 2.62576 3.13342 -0.00955 -0.00796 3.13226 -3.13418 0.00652 0.00721 -3.13529 0.00415 -3.13669 -3.13606 0.00628 -0.00265 3.13763 3.13985 -0.00306 0.00054 -3.14100 3.14138 -0.00016 -0.00129 3.14025 -3.14156 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00002 0.00000 0.00007 0.00001 -0.00011 0.00002 0.00000 0.00002 -0.00003 0.00009 0.00000 -0.00001 -0.00003 -0.00002 -0.00013 0.00014 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00012 0.00005 0.00015 -0.00054 -0.00060 -0.00051 0.00031 0.00035 0.00017 0.00038 0.00045 0.00051 0.00014 0.00007 0.00014 0.00066 0.00063 0.00067 0.00017 0.00011 0.00020 0.00023 0.00018 0.00027 0.00016 0.00011 0.00020 -0.00008 -0.00010 -0.00008 -0.00011 -0.00013 -0.00011 -0.00008 -0.00011 -0.00008 -0.00037 -0.00030 -0.00034 -0.00038 -0.00031 -0.00035 -0.00039 -0.00032 -0.00036 0.00039 0.00037 0.00033 0.00029 0.00027 0.00024 0.00033 0.00030 0.00027 -0.00072 -0.00071 -0.00062 -0.00061 -0.00084 -0.00083 -0.00001 -0.00013 -0.00002 -0.00014 0.00001 0.00014 0.00002 0.00015 -0.00002 -0.00006 0.00010 0.00006 0.00001 0.00005 -0.00012 -0.00007 0.00005 0.00002 0.00009 0.00006 -0.00004 -0.00001 -0.00009 -0.00006 4.29852 3.66443 3.30246 3.26057 3.01129 2.84939 2.86120 2.90091 2.89355 2.09735 2.90116 2.89101 2.09389 2.84764 2.07718 2.08049 2.09006 2.08453 2.08786 2.08894 2.08578 2.08645 2.09025 2.08571 2.08654 2.08918 2.08438 2.08619 2.68350 2.68241 2.66739 2.07284 2.66935 2.07226 2.67415 2.07057 2.67249 2.07042 2.07062 1.70202 1.83933 1.75403 2.01504 1.70976 2.01050 2.09000 2.06699 2.08524 1.91670 1.82630 1.88311 1.98954 1.91968 1.92382 1.91966 1.81482 1.87182 1.98884 1.93310 1.92871 1.89446 1.84745 1.84707 1.97608 1.97166 1.91807 1.91844 1.93070 1.92493 1.89484 1.89054 1.90363 1.92045 1.93542 1.92444 1.89547 1.89317 1.89400 1.91667 1.94241 1.92552 1.89430 1.89332 1.89058 1.91732 1.93301 1.92446 1.89723 1.89408 1.89702 2.10524 2.10332 2.07463 2.10529 2.08328 2.09462 2.10476 2.08381 2.09462 2.09574 2.09315 2.09430 2.09602 2.09214 2.09502 2.08990 2.09650 2.09678 0.88946 -0.87974 3.12890 -2.91928 1.23738 -0.79821 1.51935 -2.96168 -0.72281 3.01608 1.14230 -1.04108 1.42184 -2.71910 -0.67049 1.30335 -2.84364 -0.80012 3.10423 -1.08663 1.02087 1.06168 -3.12918 -1.02168 -1.10905 0.98327 3.09077 3.13428 1.03686 -1.06134 -1.05472 3.13105 1.03285 1.11379 -0.98363 -3.08182 3.11715 -1.06807 1.03110 1.08751 -3.09771 -0.99854 -1.09996 0.99800 3.09718 3.12979 1.03376 -1.06667 -1.06354 3.12362 1.02319 1.12626 -0.96977 -3.07019 1.52632 -1.61548 -2.71098 0.43041 -0.51646 2.62492 3.13341 -0.00968 -0.00798 3.13212 -3.13416 0.00665 0.00723 -3.13514 0.00413 -3.13675 -3.13596 0.00635 -0.00264 3.13768 3.13973 -0.00313 0.00059 -3.14098 3.14147 -0.00010 -0.00133 3.14024 3.14154 -0.00008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000007 0.003354 0.001050 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.434626e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 2 8 3 4 5 6 7 9 10 19 11 12 20 13 21 22 23 24 25 26 27 28 29 30 31 32 33 34 14 15 16 35 17 36 18 37 18 38 39 2.2747 1.9391 1.7476 1.7254 1.5935 1.5079 1.5141 1.5351 1.5312 1.1099 1.5352 1.5299 1.108 1.5069 1.0992 1.101 1.106 1.1031 1.1048 1.1054 1.1038 1.1041 1.1061 1.1037 1.1041 1.1055 1.103 1.104 1.42 1.4195 1.4115 1.0969 1.4126 1.0966 1.4151 1.0957 1.4142 1.0956 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 2 1 1 1 3 3 4 2 2 3 3 3 9 9 10 4 4 4 11 11 12 1 1 1 13 13 21 6 6 6 23 23 24 6 6 6 26 26 27 7 7 7 29 29 30 7 7 7 32 32 33 8 8 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 2 2 2 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 3 4 5 4 5 5 6 7 9 10 19 10 19 19 11 12 20 12 20 20 13 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 14 15 15 16 35 35 17 36 36 18 37 37 18 38 38 17 39 39 97.5254 105.3909 100.4966 115.4434 97.9577 115.1935 119.7583 118.4272 119.4818 109.8179 104.6415 107.8946 113.995 109.9896 110.222 109.9948 103.9771 107.2462 113.9535 110.7563 110.5073 108.5323 105.8521 105.8279 113.2232 112.9729 109.9022 109.9207 110.62 110.2865 108.5685 108.3224 109.0685 110.0325 110.8916 110.265 108.6019 108.4697 108.5179 109.8132 111.2914 110.3306 108.5339 108.4794 108.3207 109.8558 110.7482 110.2634 108.7038 108.5244 108.6926 120.6284 120.5037 118.8679 120.623 119.3637 120.0133 120.5947 119.3922 120.0131 120.0781 119.9284 119.9935 120.0918 119.8724 120.0357 119.7431 120.1202 120.1367 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 2 2 2 1 4 5 1 3 5 2 2 2 2 2 2 3 3 3 10 10 10 19 19 19 3 3 3 9 9 9 19 19 19 4 4 4 12 12 12 20 20 20 4 4 4 11 11 11 20 20 20 1 1 21 21 22 22 8 8 15 15 8 8 14 14 13 13 35 35 13 13 36 36 14 14 37 37 15 15 38 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 2 2 2 8 8 8 3 3 3 4 4 4 6 6 6 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 3 4 5 13 21 22 6 6 6 7 7 7 9 10 19 11 12 20 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 14 15 14 15 14 15 16 35 16 35 17 36 17 36 18 37 18 37 18 38 18 38 17 39 17 39 16 39 16 50.9556 -50.4082 179.2643 -167.2315 70.9313 -45.7046 87.0343 -169.7115 -41.4237 172.7873 65.4232 -59.6785 81.457 -155.797 -38.4243 74.6383 -162.9644 -45.8815 177.8499 -62.2657 58.4802 60.8165 -179.2991 -58.5533 -63.5534 56.331 177.0769 179.5853 59.4134 -60.8058 -60.4247 179.4034 59.1842 63.8205 -56.3514 -176.5707 178.6208 -61.179 59.0972 62.3317 -177.4681 -57.1918 -63.0006 57.1996 177.4759 179.3012 59.2089 -61.1348 -60.9531 178.9547 58.611 64.5112 -55.5811 -175.9247 87.493 -92.5192 -155.2919 24.6958 -29.5431 150.4447 179.5318 -0.5469 -0.4561 179.4651 -179.575 0.3733 0.413 -179.6387 0.2378 -179.7192 -179.6829 0.36 -0.1517 179.7728 179.9003 -0.1752 0.0309 -179.966 179.9879 -0.009 -0.0737 179.9232 180.0019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.17606099999983 AuxInfo=1/0/N:9,10,11,12,18,16,17,14,15,8,6,7,13,5,3,4,2,1/E:(1,2,3,4)(6,7)(8,9)(11,12)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,13.3,14.1,17.4/rA:39SP4OOO1CCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s1;s6;s6;s7;s7;s8;s13;s13;s14;s15;s16s17;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.101477 0.000000 3.050365 1.626112 0.000000 3.078049 1.625756 2.541439 0.000000 2.978533 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108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74109 1.22727 0.97838 1.00760 1.08097 0.87498 1.78930 1.81038 1.79667 0.21160 0.20871 0.21096 0.59109 0.85639 0.68043 0.38604 0.90765 0.54134 0.74223 1.22731 0.95376 1.02579 1.02887 0.33844 1.83294 1.82962 1.83229 0.16298 0.16561 0.16481 0.61853 0.55819 0.58701 0.36992 0.34447 0.20703 1.13221 0.85954 0.91898 0.95233 1.28428 1.01008 1.19382 0.49572 0.22151 0.43420 1.13220 0.85956 0.92115 0.93951 1.10241 1.12845 1.25924 0.32065 0.38112 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AuxInfo=1/0/N:9,10,11,12,18,16,17,14,15,8,6,7,13,5,3,4,2,1/E:(1,2,3,4)(6,7)(8,9)(11,12)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,13.3,14.1,17.4/rA:39SP4OOO1CCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s1;s6;s6;s7;s7;s8;s13;s13;s14;s15;s16s17;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.274658 0.000000 3.215320 1.747612 0.000000 3.095311 1.725376 2.620297 0.000000 3.290551 1.593492 2.822095 2.871480 0.000000 3.960627 2.799407 1.507861 4.055901 3.294404 0.000000 4.572888 2.800114 3.192597 1.514069 3.528007 4.549916 0.000000 1.939104 3.176400 3.377648 3.240221 4.650040 4.365104 4.566121 0.000000 5.100906 3.459664 2.489924 4.649934 3.336219 1.535104 4.763869 5.720952 0.000000 4.802202 4.018168 2.405266 4.976678 4.778899 1.531168 5.391225 4.662893 2.571521 0.000000 5.308804 3.395657 4.158970 2.497757 3.434499 5.301358 1.535190 5.737012 5.155552 6.383459 0.000000 5.340413 4.023858 4.289857 2.398295 4.960344 5.731641 1.529861 4.861133 6.104584 6.314879 2.569892 0.000000 2.808631 4.559360 4.690352 4.722145 5.926891 5.428512 6.055571 1.506915 6.883710 5.502180 7.217416 6.230579 0.000000 3.574985 5.259445 5.049082 5.718311 6.550078 5.429896 6.995822 2.543160 6.952755 5.223789 8.191435 7.282812 1.420031 0.000000 3.627766 5.511312 5.904735 5.423199 6.819392 6.756366 6.764897 2.541112 8.166426 6.903009 7.852683 6.734914 1.419482 2.444943 0.000000 4.779668 6.623577 6.448353 7.065229 7.859270 6.739332 8.361335 3.841358 8.261777 6.437170 9.551621 8.567067 2.459856 1.411517 2.824511 0.000000 4.819620 6.826074 7.139496 6.829187 8.085780 7.848984 8.169867 3.840660 9.307739 7.863100 9.263347 8.107074 2.459929 2.824143 1.412550 2.447086 0.000000 5.301857 7.307417 7.374435 7.546289 8.548417 7.845008 8.881736 4.350987 9.353132 7.665966 10.033371 8.933278 2.844086 2.448885 2.449187 1.415101 1.414220 0.000000 3.500806 2.849735 2.129299 4.381575 3.181600 1.109876 5.147811 4.248726 2.180193 2.179708 5.803086 6.359836 5.143450 5.057615 6.449701 6.296669 7.462395 7.400065 0.000000 4.851047 2.899680 2.683826 2.124834 3.628248 3.902405 1.108037 4.756680 4.009323 4.613570 2.188660 2.180808 6.242828 6.996498 7.132100 8.390951 8.505401 9.065184 4.681496 0.000000 2.476436 3.329114 3.742784 2.819124 4.819229 4.974640 4.072064 1.099179 6.195024 5.349767 5.257171 4.103396 2.187521 3.442647 2.711360 4.621161 4.105797 4.888062 5.001522 4.453854 0.000000 2.477253 3.051049 2.676249 3.226632 4.582516 3.604527 4.342476 1.100954 5.008506 3.688036 5.632581 4.715859 2.185847 2.727900 3.426423 4.114986 4.608977 4.885938 3.674737 4.279239 1.801165 0.000000 5.846707 4.431648 3.451562 5.723811 4.181172 2.176413 5.868581 6.516221 1.106009 2.836145 6.213479 7.200438 7.550625 7.442559 8.876603 8.672784 9.932299 9.845110 2.540350 5.093369 7.097086 5.780802 0.000000 4.933135 3.140216 2.764647 4.406475 2.550213 2.183124 4.536164 5.858528 1.103085 3.520532 4.632955 5.999199 7.084287 7.303391 8.273584 8.625729 9.462546 9.622034 2.502706 3.964984 6.250884 5.318495 1.793615 0.000000 5.726428 3.876278 2.729666 4.703628 3.892121 2.180214 4.487161 6.094775 1.104848 2.823823 4.912967 5.732890 7.338743 7.472817 8.608140 8.812858 9.795601 9.889621 3.098333 3.568370 6.437174 5.298974 1.792270 1.798279 0.000000 5.583719 4.894779 3.389052 6.000591 5.437555 2.173943 6.402253 5.582795 2.833601 1.105421 7.293369 7.383297 6.278605 5.808761 7.695943 6.901983 8.553041 8.210057 2.543393 5.593421 6.351017 4.647558 2.649765 3.838486 3.185496 0.000000 4.404062 4.120681 2.641581 4.980086 5.134521 2.183593 5.604707 3.974500 3.524194 1.103752 6.745221 6.361904 4.615494 4.216103 6.026746 5.393109 6.903347 6.638980 2.507308 4.957939 4.757513 2.984694 3.842086 4.351325 3.830293 1.794054 0.000000 5.448597 4.385830 2.644398 5.025531 5.202756 2.175912 5.154673 5.081900 2.827019 1.104095 6.208374 5.952955 6.022184 5.851789 7.383144 7.082607 8.394116 8.266599 3.096482 4.243114 5.599642 4.033580 3.196389 3.829105 2.630039 1.792845 1.792032 0.000000 6.367747 4.382580 4.887724 3.458620 4.362604 5.953705 2.175193 6.671967 5.625226 6.937921 1.106118 2.844918 8.161766 9.112489 8.807534 10.483187 10.219906 10.985889 6.576916 2.545654 6.159593 6.478489 6.645860 5.155734 5.191592 7.818704 7.385221 6.613497 0.000000 5.125720 3.062769 3.904141 2.773395 2.647602 4.814522 2.192144 5.867090 4.482188 6.058678 1.103709 3.524716 7.338345 8.206381 8.073550 9.577626 9.464725 10.145534 5.230139 2.529674 5.571464 5.732094 5.482118 3.797283 4.367736 6.868001 6.526166 6.000195 1.793820 0.000000 5.365583 3.785161 4.864223 2.742238 3.796691 6.071093 2.180325 5.868576 6.043302 7.197525 1.104150 2.812340 7.280234 8.379293 7.731794 9.683815 9.129622 10.021053 6.438073 3.103542 5.270042 5.966173 7.096541 5.444727 5.912168 8.130442 7.454932 7.104819 1.793564 1.789820 0.000000 6.396954 4.906542 5.014459 3.384214 5.686017 6.366213 2.170632 5.911119 6.548730 6.888287 2.833194 1.105546 7.274369 8.281221 7.789824 9.567188 9.145871 9.956851 7.101262 2.547514 5.172732 5.676892 7.622058 6.462456 6.014339 7.921988 7.038758 6.382920 2.660677 3.848054 3.172065 0.000000 5.192178 4.159751 4.130271 2.626449 5.361162 5.579422 2.180061 4.333451 6.169204 5.923813 3.520991 1.102997 5.611635 6.604419 6.143848 7.851125 7.468601 8.232882 6.227238 2.502264 3.583133 4.099699 7.233220 6.239500 5.804120 7.016859 5.828534 5.527871 3.847919 4.355565 3.818832 1.794689 0.000000 5.377245 4.351331 4.965075 2.636463 5.226067 6.443175 2.174641 4.980122 6.874137 7.122764 2.820637 1.103961 6.265031 7.457287 6.552607 8.676364 7.912623 8.879233 6.936838 3.096048 4.078313 5.075602 7.978848 6.655157 6.613656 8.199568 7.089144 6.868669 3.205032 3.819972 2.612544 1.793454 1.793275 0.000000 3.604942 4.958023 4.459267 5.618693 6.199344 4.614185 6.805550 2.746854 6.143625 4.262691 8.006792 7.239783 2.178816 1.096896 3.438361 2.178180 3.921029 3.442895 4.261524 6.645311 3.768925 2.526154 6.547015 6.598891 6.674466 4.767558 3.236127 4.948042 8.888312 7.935692 8.329534 8.187357 6.573132 7.562436 0.000000 3.699459 5.423778 6.045273 5.073314 6.697264 7.072509 6.377955 2.744096 8.388099 7.372386 7.380297 6.226640 2.178384 3.438371 1.096594 3.921104 2.178859 3.442715 6.829037 6.897105 2.492293 3.744290 9.190095 8.391426 8.774742 8.246982 6.589553 7.777505 8.325122 7.691170 7.132030 7.280243 5.724593 5.888665 4.343460 0.000000 5.557536 7.306258 6.960990 7.883250 8.482990 7.042479 9.140370 4.717958 8.551364 6.579688 10.342577 9.409469 3.450546 2.176275 3.920205 1.095695 3.440649 2.180200 6.569822 9.069277 5.574135 4.819420 8.836811 8.998562 9.127274 6.885176 5.527096 7.262146 11.255977 10.309914 10.546689 10.380835 8.670532 9.596738 2.506854 5.016796 0.000000 5.617722 7.629335 8.070130 7.503678 8.852229 8.851182 8.826474 4.716230 10.283906 8.916754 9.864768 8.654245 3.450131 3.919754 2.176535 3.441000 1.095614 2.179794 8.464425 9.255852 4.803432 5.556595 10.940990 10.385027 10.760087 9.629580 7.970742 9.422746 10.816289 10.122015 9.627582 9.681805 8.046948 8.341050 5.016638 2.506758 4.347545 0.000000 6.342418 8.383652 8.436578 8.637896 9.592973 8.844302 9.973155 5.446701 10.356176 8.605729 11.122191 9.995083 3.939806 3.441961 3.442475 2.181583 2.180966 1.095722 8.366046 10.155552 5.964041 5.961779 10.799408 10.641591 10.911163 9.083052 7.560607 9.219635 12.076415 11.232295 11.091090 11.011471 9.277234 9.919897 4.348275 4.348341 2.512692 2.512741 0.000000 0.4850868 0.1810591 0.1532756 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= 231 231 231 231 231 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 12561 NPrTT= 61165 LenC2= 10832 LenP2D= 32351. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.15D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 231 232 232 232 232 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1471.15846180477 -1470.76508880894 0.393372995823 -1471.43165408341 -0.666565274467 -1471.70322353473 -0.271569451321 -1471.77739252765 -0.074168992915 -1471.79261998956 -0.015227461915 -1471.79391539736 -0.001295407804 -1471.79408362078 -0.000168223413 -1471.79411442788 -0.000030807104 -1471.79411939268 -0.000004964797 -1471.79425289393 -0.000133501252 -1471.79425266658 0.000000227347 -1471.79425323213 -0.000000565545 -1471.79425349151 -0.000000259387 -1471.79425352361 -0.000000032093 -1471.79425352560 -0.000000001990 -1471.79425352575 -0.000000000156 -1471.79425352578 -0.000000000030 -1471.79425353 18 1.467842374281e+03 -6.823730152096e+03 2.205085395867e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411477193. IVT= 191892 IEndB= 191892 NGot= 4160749568 MDV= 3756098216 LenX= 3756098216 LenY= 3756041131 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.09426533e-01 3.57980425e-01 -1.43475424e+00 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 16 15 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.025949772 0.003301118 0.043048984 -0.013355479 -0.013830205 0.002554083 0.005087814 -0.003653997 -0.059330683 -0.042892333 -0.034119784 -0.021870457 0.039097684 0.013113961 0.078773591 0.005046084 0.042186398 0.003340762 0.040165121 -0.012296321 -0.012176001 -0.009071397 -0.007551804 -0.039464496 -0.000133033 0.015347840 0.011815351 0.001094356 -0.008134110 -0.008909797 0.017555350 0.001614726 0.002119537 -0.011977668 -0.003525790 -0.000549316 0.028751111 0.000287251 -0.000529375 -0.005526346 0.014188187 -0.001435604 -0.005380861 -0.014396758 0.003594536 -0.005648810 0.011272495 -0.001412194 -0.005686589 -0.010735722 0.002591247 -0.013089088 0.000155930 0.001842657 -0.010905541 0.000440243 0.004146188 0.002280437 0.006865065 -0.006290277 0.001630980 -0.004729662 -0.000064199 0.001199336 0.004485002 -0.002939330 0.000773374 0.007481606 -0.003184185 0.001678024 -0.004154050 0.004968698 0.003454015 -0.002136009 -0.001146608 -0.001484368 0.004839912 0.003001272 -0.004664145 -0.000980944 -0.005209500 0.006648100 0.000264450 0.000021141 0.005035404 -0.005254225 -0.003634826 -0.000657435 0.004243704 0.004898226 -0.002428190 -0.002061844 0.002931557 0.005761031 0.001223471 -0.001335623 -0.003516599 0.000019909 -0.005953536 0.000345787 -0.004107667 0.005359789 0.004884167 0.004506919 -0.001368000 0.005067692 -0.004413616 0.000417151 -0.003385915 0.005558223 -0.000722956 -0.003213560 -0.005443939 0.001268859 -0.006588737 0.000130038 0.000833333 0.078773591 0.015218964 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1471.85425285417 -1471.85426961633 -0.000016762157 -1471.85426943312 0.000000183208 -1471.85426966799 -0.000000234871 -1471.85426968712 -0.000000019130 -1471.85426969203 -0.000000004912 -1471.85426969214 -0.000000000103 -1471.85426969221 -0.000000000078 -1471.85426969214 0.000000000070 -1471.85426969 9 1.465873260325e+03 -6.721564480218e+03 2.155558957541e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411477193. IVT= 191892 IEndB= 191892 NGot= 4160749568 MDV= 3756098216 LenX= 3756098216 LenY= 3756041131 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.097673 -76.495947 -18.790225 -18.790072 -18.749944 -9.967842 -9.966282 -9.937974 -9.928048 -9.914439 -9.914235 -9.913880 -9.913814 -9.913466 -9.895707 -9.892533 -9.886678 -9.886212 -7.697663 -6.466094 -5.721447 -5.716650 -5.706456 -4.682584 -4.682346 -4.681575 -0.960566 -0.921704 -0.878856 -0.787898 -0.731809 -0.717914 -0.708016 -0.681808 -0.671924 -0.628174 -0.626800 -0.605575 -0.563919 -0.553938 -0.535993 -0.529699 -0.502821 -0.466351 -0.462393 -0.429093 -0.424312 -0.418230 -0.409641 -0.402652 -0.400555 -0.388652 -0.381236 -0.378426 -0.364613 -0.362916 -0.351443 -0.350449 -0.347604 -0.345442 -0.341208 -0.325183 -0.321360 -0.316812 -0.316340 -0.311868 -0.306420 -0.305139 -0.295255 -0.288399 -0.255841 -0.249428 -0.241587 -0.236826 -0.234101 -0.225779 -0.213556 -0.089813 -0.058785 -0.044907 -0.001888 0.002634 0.003314 0.051787 0.071475 0.084066 0.090010 0.092481 0.099228 0.105178 0.110691 0.115679 0.119650 0.120238 0.124129 0.130563 0.132767 0.143046 0.149670 0.153118 0.156062 0.156558 0.163787 0.168848 0.176583 0.182753 0.186132 0.189422 0.194426 0.196887 0.202304 0.210038 0.215727 0.220575 0.228293 0.251801 0.255935 0.265303 0.270012 0.273968 0.276785 0.280021 0.286516 0.288546 0.293401 0.301730 0.323364 0.325306 0.328507 0.331356 0.335839 0.339561 0.343558 0.351122 0.357299 0.359096 0.363482 0.365969 0.371920 0.375499 0.386209 0.394697 0.398693 0.412491 0.421769 0.431283 0.432096 0.439012 0.455751 0.462480 0.466633 0.476950 0.491641 0.500364 0.509579 0.580502 0.601049 0.603525 0.614456 0.617449 0.630886 0.647618 0.659667 0.674094 0.688426 0.718049 0.721300 0.737029 0.761000 0.770755 0.790178 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9PX 9PY 9PZ 10PX 10PY 10PZ 2 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74116 1.22718 0.97967 1.00735 1.09003 0.89971 1.78802 1.81006 1.79412 0.21320 0.20971 0.21211 0.55074 0.84040 0.63627 0.49292 0.94709 0.53984 0.74235 1.22715 0.95614 1.02471 1.03236 0.45721 1.83046 1.82737 1.82904 0.16466 0.16628 0.16543 0.56619 0.52272 0.54889 0.40840 0.31401 0.18032 1.13250 0.85931 0.93980 0.97155 1.29777 0.97970 1.09912 0.52789 0.27352 0.44277 1.13250 0.85931 0.94122 0.96825 1.08850 1.09171 1.20012 0.36603 0.41693 0.44977 1.13274 0.85904 0.96623 1.01707 1.08457 1.17055 1.04831 0.42886 0.49078 0.40135 1.17455 0.81413 0.75195 0.52672 0.92593 0.65019 0.93222 0.08425 0.00678 0.09767 1.17456 0.81409 0.75330 0.53108 0.70796 0.93766 0.86008 0.02842 0.10123 0.05018 1.17435 0.81408 0.71536 0.88550 0.89062 0.96798 0.77888 0.09747 0.34200 0.14647 1.17424 0.81434 0.72720 0.68266 0.85966 0.91981 0.93870 0.11858 0.20344 0.22944 1.17425 0.81431 0.72796 0.68215 0.92214 0.91210 0.87835 0.21710 0.19170 0.14512 1.17423 0.81436 0.72716 0.68381 0.88788 0.93458 0.89736 0.15483 0.23116 0.16043 1.17424 0.81431 0.72775 0.68480 0.92445 0.88812 0.90202 0.20771 0.16555 0.18428 1.17440 0.81403 0.75499 0.38314 0.88699 0.91350 0.78055 -0.19742 -0.20350 0.20251 1.17441 0.81405 0.75451 0.54768 0.92480 0.91573 0.76406 0.08181 0.14909 0.23707 1.17441 0.81406 0.75467 0.54984 0.92048 0.92197 0.76214 0.06170 0.18199 0.23446 1.17442 0.81415 0.75675 0.51562 0.91619 0.92522 0.76176 0.00087 0.11405 0.23912 1.17442 0.81415 0.75674 0.51644 0.92037 0.92194 0.76055 0.03208 0.08697 0.23396 1.17443 0.81417 0.75681 0.53208 0.93973 0.90157 0.75743 0.14364 -0.01555 0.22991 0.51562 0.26704 0.51541 0.26024 0.50852 0.18924 0.50684 0.19678 0.50767 0.28531 0.50570 0.22347 0.50821 0.27822 0.50743 0.28297 0.51003 0.26802 0.50800 0.26582 0.50751 0.28802 0.50678 0.23356 0.50767 0.26678 0.50730 0.28638 0.50941 0.25786 0.50778 0.26427 0.51548 0.25237 0.51517 0.24473 0.51575 0.25613 0.51566 0.25499 0.51558 0.25321 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S P O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.020424 1.036297 -0.523932 -0.514333 -0.599507 0.035606 0.041441 -0.812723 -0.668056 -0.665169 -0.665797 -0.673224 0.490814 -0.363217 -0.375712 -0.218157 -0.217625 -0.234216 0.217338 0.224345 0.302239 0.296384 0.207021 0.270838 0.213571 0.209608 0.221949 0.226183 0.204470 0.259660 0.225545 0.206315 0.232738 0.227946 0.232149 0.240099 0.228120 0.229354 0.231213 0.00000 -2.56965638e-01 2.24593046e-01 -1.60828972e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6531 0.5709 -4.0879 4.1789 -109.3749 -109.8069 -137.8909 -1.2654 -8.1694 -1.6091 9.6493 9.2173 -18.8667 -1.2654 -8.1694 -1.6091 -119.0954 9.2355 -96.9993 -18.0838 -25.2512 -57.2699 -29.7085 -4.9555 -26.8061 7.9877 -6185.8654 -2150.5723 -979.2477 -158.4130 -308.6017 -45.3692 7.8646 -323.2107 5.5105 -1382.5918 -1436.2974 -541.8221 -32.1792 -82.6014 -60.7884 0 -1471.8542697 4.853E-9 9.639E-6 7.1740553,6.8528658,-14.0269211,-0.9407781,-6.0737674,-1.196362 C01 [X(C13H21O3P1S1)] -0.2569656 0.224593 -1.6082897 @ -0.000000582 0.000004603 0.000010060 -0.000008623 0.000032034 -0.000007093 -0.000006477 0.000017035 0.000019435 0.000010296 -0.000023716 -0.000003848 0.000025312 -0.000001291 -0.000009106 -0.000002491 -0.000022880 0.000006869 -0.000011883 -0.000002156 -0.000011264 -0.000012014 0.000034100 0.000013692 -0.000005923 -0.000006213 -0.000016677 -0.000004957 0.000009652 -0.000018672 0.000021497 0.000002881 0.000004977 0.000002845 0.000006372 0.000000825 0.000004052 -0.000039702 -0.000001131 0.000003798 0.000003048 0.000000762 0.000005245 0.000004125 0.000001486 -0.000006329 0.000001849 0.000007852 -0.000002171 0.000003619 0.000010693 -0.000002221 0.000001728 0.000011887 0.000005963 -0.000002072 -0.000001260 -0.000003809 0.000001819 -0.000004816 0.000005038 -0.000008390 -0.000000038 -0.000006662 -0.000006577 -0.000003199 0.000002139 0.000000810 -0.000011093 0.000004783 0.000003095 -0.000006841 0.000001843 0.000004254 -0.000009842 -0.000003281 -0.000002329 -0.000006465 -0.000002207 -0.000002575 -0.000004300 -0.000000778 -0.000004116 -0.000007593 -0.000001337 -0.000002212 -0.000003492 0.000004980 0.000001611 -0.000006041 -0.000003625 0.000001356 -0.000004712 -0.000002154 -0.000002810 -0.000000846 -0.000004799 -0.000006316 -0.000006089 -0.000003120 -0.000000704 -0.000001320 -0.000000292 0.000000979 0.000007250 -0.000000422 0.000001802 0.000013222 -0.000000868 0.000000178 0.000009096 0.000000573 -0.000001252 0.000015694 -0.000001338 -0.000001637 0.000011937 267.17606099999983 AuxInfo=1/0/N:9,10,11,12,18,16,17,14,15,8,6,7,13,5,3,4,2,1/E:(1,2,3,4)(6,7)(8,9)(11,12)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,13.3,14.1,17.4/rA:39SP4OOO1CCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s1;s6;s6;s7;s7;s8;s13;s13;s14;s15;s16s17;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000033294 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C13H21O3PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 267.17606099999983 0 1 AuxInfo=1/0/N:9,10,11,12,18,16,17,14,15,8,6,7,13,5,3,4,2,1/E:(1,2,3,4)(6,7)(8,9)(11,12)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,13.3,14.1,17.4/rA:39SP4OOO1CCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s1;s6;s6;s7;s7;s8;s13;s13;s14;s15;s16s17;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20277.inp" -scrdir="/scratch/" chk=000033294-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 000033294 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 32 31 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000289 0.000060 0.068289 0.027656 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.577495e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1628.2779988788 238 540 238 77 77 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 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.17606099999983 AuxInfo=1/0/N:9,10,11,12,18,16,17,14,15,8,6,7,13,5,3,4,2,1/E:(1,2,3,4)(6,7)(8,9)(11,12)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,13.3,14.1,17.4/rA:39SP4OOO1CCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s1;s6;s6;s7;s7;s8;s13;s13;s14;s15;s16s17;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.274658 0.000000 3.215320 1.747612 0.000000 3.095311 1.725377 2.620298 0.000000 3.290552 1.593492 2.822095 2.871480 0.000000 3.960627 2.799407 1.507861 4.055902 3.294404 0.000000 4.572888 2.800114 3.192597 1.514069 3.528007 4.549916 0.000000 1.939104 3.176400 3.377648 3.240221 4.650041 4.365104 4.566121 0.000000 5.100906 3.459664 2.489924 4.649934 3.336218 1.535105 4.763868 5.720953 0.000000 4.802201 4.018168 2.405266 4.976678 4.778899 1.531167 5.391225 4.662893 2.571521 0.000000 5.308804 3.395657 4.158970 2.497757 3.434499 5.301359 1.535190 5.737013 5.155552 6.383459 0.000000 5.340413 4.023858 4.289856 2.398294 4.960343 5.731641 1.529860 4.861134 6.104583 6.314879 2.569891 0.000000 2.808631 4.559360 4.690351 4.722144 5.926891 5.428512 6.055570 1.506914 6.883710 5.502180 7.217415 6.230579 0.000000 3.574985 5.259445 5.049082 5.718311 6.550078 5.429896 6.995822 2.543160 6.952755 5.223789 8.191435 7.282813 1.420031 0.000000 3.627766 5.511312 5.904735 5.423199 6.819393 6.756366 6.764897 2.541112 8.166426 6.903009 7.852683 6.734915 1.419482 2.444943 0.000000 4.779667 6.623577 6.448353 7.065229 7.859271 6.739332 8.361336 3.841358 8.261778 6.437170 9.551621 8.567068 2.459857 1.411517 2.824511 0.000000 4.819619 6.826074 7.139495 6.829186 8.085780 7.848984 8.169867 3.840659 9.307739 7.863100 9.263346 8.107074 2.459929 2.824143 1.412550 2.447086 0.000000 5.301856 7.307417 7.374435 7.546288 8.548417 7.845008 8.881735 4.350986 9.353132 7.665966 10.033370 8.933278 2.844086 2.448885 2.449186 1.415100 1.414220 0.000000 3.500806 2.849735 2.129300 4.381576 3.181600 1.109876 5.147811 4.248726 2.180193 2.179709 5.803086 6.359835 5.143450 5.057615 6.449701 6.296670 7.462395 7.400065 0.000000 4.851047 2.899680 2.683826 2.124834 3.628247 3.902405 1.108036 4.756680 4.009322 4.613570 2.188660 2.180808 6.242828 6.996498 7.132100 8.390951 8.505401 9.065183 4.681496 0.000000 2.476436 3.329114 3.742784 2.819124 4.819228 4.974640 4.072063 1.099179 6.195024 5.349767 5.257170 4.103396 2.187520 3.442647 2.711361 4.621162 4.105797 4.888062 5.001522 4.453853 0.000000 2.477253 3.051049 2.676248 3.226631 4.582516 3.604527 4.342475 1.100953 5.008506 3.688036 5.632581 4.715859 2.185847 2.727901 3.426423 4.114986 4.608977 4.885938 3.674737 4.279239 1.801165 0.000000 5.846707 4.431648 3.451563 5.723811 4.181172 2.176413 5.868581 6.516221 1.106009 2.836146 6.213480 7.200438 7.550625 7.442559 8.876603 8.672784 9.932299 9.845110 2.540351 5.093370 7.097087 5.780802 0.000000 4.933135 3.140215 2.764647 4.406475 2.550213 2.183125 4.536163 5.858528 1.103086 3.520532 4.632955 5.999198 7.084287 7.303391 8.273584 8.625730 9.462546 9.622034 2.502707 3.964983 6.250883 5.318495 1.793616 0.000000 5.726428 3.876278 2.729666 4.703628 3.892120 2.180214 4.487161 6.094775 1.104848 2.823823 4.912966 5.732889 7.338743 7.472818 8.608140 8.812859 9.795601 9.889621 3.098334 3.568370 6.437174 5.298975 1.792271 1.798279 0.000000 5.583718 4.894779 3.389053 6.000591 5.437555 2.173943 6.402253 5.582795 2.833601 1.105421 7.293369 7.383298 6.278605 5.808761 7.695943 6.901984 8.553041 8.210056 2.543394 5.593422 6.351018 4.647559 2.649766 3.838487 3.185497 0.000000 4.404062 4.120681 2.641581 4.980086 5.134521 2.183592 5.604706 3.974500 3.524194 1.103752 6.745221 6.361904 4.615494 4.216104 6.026747 5.393109 6.903347 6.638980 2.507308 4.957939 4.757513 2.984694 3.842086 4.351325 3.830293 1.794054 0.000000 5.448597 4.385830 2.644397 5.025531 5.202755 2.175911 5.154673 5.081899 2.827019 1.104094 6.208374 5.952955 6.022184 5.851789 7.383143 7.082607 8.394116 8.266599 3.096481 4.243114 5.599642 4.033580 3.196389 3.829104 2.630039 1.792844 1.792032 0.000000 6.367747 4.382580 4.887725 3.458620 4.362604 5.953705 2.175194 6.671968 5.625226 6.937920 1.106118 2.844917 8.161766 9.112489 8.807534 10.483187 10.219906 10.985889 6.576915 2.545653 6.159592 6.478489 6.645860 5.155733 5.191591 7.818704 7.385221 6.613497 0.000000 5.125720 3.062769 3.904141 2.773395 2.647601 4.814522 2.192143 5.867090 4.482187 6.058678 1.103709 3.524714 7.338344 8.206380 8.073550 9.577626 9.464724 10.145533 5.230139 2.529673 5.571463 5.732094 5.482118 3.797282 4.367735 6.868001 6.526165 6.000194 1.793820 0.000000 5.365584 3.785162 4.864223 2.742238 3.796690 6.071093 2.180326 5.868577 6.043301 7.197525 1.104149 2.812340 7.280234 8.379294 7.731794 9.683815 9.129622 10.021053 6.438073 3.103542 5.270042 5.966173 7.096541 5.444727 5.912168 8.130442 7.454931 7.104819 1.793564 1.789820 0.000000 6.396954 4.906542 5.014459 3.384213 5.686017 6.366213 2.170632 5.911119 6.548729 6.888286 2.833194 1.105546 7.274369 8.281221 7.789824 9.567188 9.145870 9.956850 7.101262 2.547514 5.172732 5.676891 7.622058 6.462455 6.014338 7.921987 7.038757 6.382920 2.660677 3.848054 3.172066 0.000000 5.192177 4.159751 4.130271 2.626449 5.361161 5.579422 2.180060 4.333451 6.169204 5.923812 3.520990 1.102998 5.611634 6.604419 6.143847 7.851125 7.468600 8.232881 6.227238 2.502264 3.583133 4.099699 7.233220 6.239499 5.804120 7.016859 5.828533 5.527871 3.847919 4.355565 3.818833 1.794689 0.000000 5.377245 4.351332 4.965075 2.636464 5.226067 6.443175 2.174641 4.980123 6.874137 7.122763 2.820637 1.103961 6.265031 7.457287 6.552607 8.676364 7.912623 8.879233 6.936838 3.096048 4.078313 5.075602 7.978848 6.655157 6.613656 8.199568 7.089144 6.868669 3.205032 3.819971 2.612545 1.793454 1.793275 0.000000 3.604942 4.958023 4.459267 5.618692 6.199344 4.614185 6.805550 2.746854 6.143625 4.262691 8.006792 7.239783 2.178817 1.096897 3.438362 2.178181 3.921029 3.442895 4.261523 6.645311 3.768926 2.526155 6.547015 6.598890 6.674466 4.767557 3.236127 4.948042 8.888312 7.935691 8.329534 8.187356 6.573132 7.562436 0.000000 3.699459 5.423778 6.045273 5.073314 6.697264 7.072508 6.377955 2.744096 8.388099 7.372385 7.380296 6.226640 2.178383 3.438370 1.096594 3.921103 2.178858 3.442714 6.829037 6.897104 2.492293 3.744290 9.190095 8.391425 8.774741 8.246982 6.589553 7.777504 8.325122 7.691169 7.132031 7.280243 5.724593 5.888665 4.343460 0.000000 5.557535 7.306258 6.960989 7.883249 8.482990 7.042478 9.140369 4.717957 8.551364 6.579688 10.342577 9.409469 3.450546 2.176274 3.920204 1.095695 3.440649 2.180199 6.569821 9.069277 5.574135 4.819420 8.836812 8.998562 9.127274 6.885176 5.527097 7.262146 11.255976 10.309913 10.546689 10.380834 8.670532 9.596738 2.506854 5.016796 0.000000 5.617722 7.629336 8.070131 7.503678 8.852230 8.851182 8.826475 4.716230 10.283907 8.916755 9.864768 8.654246 3.450131 3.919754 2.176536 3.441000 1.095615 2.179794 8.464425 9.255853 4.803433 5.556595 10.940991 10.385027 10.760088 9.629580 7.970743 9.422746 10.816289 10.122015 9.627583 9.681805 8.046948 8.341050 5.016639 2.506759 4.347545 0.000000 6.342418 8.383652 8.436578 8.637895 9.592973 8.844301 9.973154 5.446701 10.356176 8.605729 11.122191 9.995083 3.939806 3.441960 3.442474 2.181583 2.180966 1.095722 8.366046 10.155552 5.964041 5.961779 10.799409 10.641590 10.911164 9.083052 7.560607 9.219635 12.076414 11.232294 11.091090 11.011470 9.277233 9.919897 4.348275 4.348341 2.512692 2.512741 0.000000 C13H21O3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.17606099999983 AuxInfo=1/0/N:9,10,11,12,18,16,17,14,15,8,6,7,13,5,3,4,2,1/E:(1,2,3,4)(6,7)(8,9)(11,12)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,13.3,14.1,17.4/rA:39SP4OOO1CCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s1;s6;s6;s7;s7;s8;s13;s13;s14;s15;s16s17;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4850868 0.1810591 0.1532756 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= 12561 NPrTT= 61165 LenC2= 10832 LenP2D= 32351. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.15D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 231 232 232 232 232 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1471.23575604745 -1470.73012222763 0.505633819814 -1471.30748766234 -0.577365434706 -1470.19837750090 1.109110161441 -1471.82658540921 -1.628207908309 -1471.84436066136 -0.017775252151 -1471.85293807814 -0.008577416782 -1471.85368673533 -0.000748657192 -1471.85384060178 -0.000153866452 -1471.85386635130 -0.000025749512 -1471.85421069101 -0.000344339718 -1471.85418948622 0.000021204797 -1471.85421260713 -0.000023120918 -1471.85421316847 -0.000000561331 -1471.85421341235 -0.000000243881 -1471.85421343327 -0.000000020918 -1471.85421343527 -0.000000002007 -1471.85421343546 -0.000000000187 -1471.85421343547 -0.000000000009 -1471.85421343544 0.000000000025 -1471.85421344 20 1.465873536850e+03 -6.721564767675e+03 2.155559018511e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477113. IVT= 191812 IEndB= 191812 NGot= 939524096 MDV= 534872824 LenX= 534872824 LenY= 534815739 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= 28441 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411296820. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 5.13D+02 1.11D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 1.74D+02 2.88D+00. 117 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 7.38D-01 1.13D-01. 117 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 3.05D-04 1.71D-03. 70 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 2.41D-08 1.49D-05. 10 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 1.41D-12 1.15D-07. 2 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 5.29D-16 1.99D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 550 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 281.825 1.568 192.011 3.503 -3.820 141.500 475.100 13.409 335.859 15.138 -9.002 274.431 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2910.100S Tue May 2 20:12:53 2017 -88.09768 -76.49595 -18.79023 -18.79007 -18.74993 -9.96784 -9.96629 -9.93797 -9.92804 -9.91443 -9.91423 -9.91387 -9.91380 -9.91346 -9.89571 -9.89254 -9.88668 -9.88621 -7.69767 -6.46610 -5.72145 -5.71665 -5.70646 -4.68259 -4.68235 -4.68158 -0.96057 -0.92171 -0.87885 -0.78789 -0.73180 -0.71791 -0.70802 -0.68180 -0.67192 -0.62818 -0.62681 -0.60557 -0.56392 -0.55393 -0.53600 -0.52969 -0.50282 -0.46634 -0.46240 -0.42909 -0.42430 -0.41822 -0.40964 -0.40265 -0.40055 -0.38866 -0.38123 -0.37842 -0.36461 -0.36291 -0.35145 -0.35046 -0.34761 -0.34545 -0.34121 -0.32518 -0.32137 -0.31682 -0.31635 -0.31186 -0.30641 -0.30514 -0.29525 -0.28840 -0.25585 -0.24943 -0.24158 -0.23683 -0.23410 -0.22577 -0.21355 -0.08983 -0.05878 -0.04490 -0.00189 0.00264 0.00337 0.05182 0.07148 0.08407 0.09002 0.09247 0.09923 0.10516 0.11068 0.11568 0.11964 0.12023 0.12414 0.13057 0.13277 0.14305 0.14967 0.15312 0.15607 0.15656 0.16379 0.16885 0.17656 0.18276 0.18614 0.18941 0.19443 0.19689 0.20229 0.21005 0.21572 0.22057 0.22830 0.25180 0.25593 0.26528 0.27004 0.27397 0.27678 0.28003 0.28653 0.28856 0.29341 0.30172 0.32336 0.32533 0.32851 0.33135 0.33584 0.33956 0.34355 0.35112 0.35730 0.35910 0.36349 0.36597 0.37194 0.37549 0.38622 0.39469 0.39875 0.41249 0.42177 0.43128 0.43212 0.43901 0.45575 0.46250 0.46666 0.47699 0.49165 0.50037 0.50958 0.58049 0.60105 0.60353 0.61445 0.61748 0.63102 0.64762 0.65967 0.67410 0.68843 0.71805 0.72128 0.73704 0.76104 0.77075 0.79017 0.80744 0.82672 0.85310 0.86280 0.87737 0.88712 0.90566 0.91025 0.92805 0.93931 0.96102 0.97004 0.97376 0.98462 1.00124 1.02467 1.02955 1.04466 1.06753 1.08355 1.08937 1.10125 1.10447 1.11190 1.12084 1.12841 1.14146 1.15745 1.16692 1.19805 1.21715 1.24584 1.25595 1.27449 1.28398 1.30747 1.31626 1.47398 1.49622 1.53861 1.69238 4.65940 4.71844 4.75591 5.13215 5.14278 5.21932 6.27723 7.33739 22.30275 22.46065 22.47283 22.51560 22.54425 22.60593 22.61961 22.62284 22.62777 22.62906 22.65858 22.66488 22.76772 41.44421 41.47213 41.52802 166.64352 191.56367 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S P O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.020253 1.037117 -0.524082 -0.514502 -0.599712 0.035543 0.041474 -0.812751 -0.668254 -0.665179 -0.665638 -0.673259 0.491015 -0.363322 -0.375765 -0.218154 -0.217636 -0.234211 0.217380 0.224321 0.302221 0.296399 0.207063 0.270873 0.213599 0.209600 0.221967 0.226180 0.204435 0.259587 0.225510 0.206300 0.232760 0.227937 0.232168 0.240093 0.228115 0.229356 0.231203 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S P O O O C C C C C C C C C C C C C 0.020253 1.037117 -0.524082 -0.514502 -0.599712 0.252923 0.265795 -0.214132 0.023281 -0.007432 0.023893 -0.006263 0.491015 -0.131154 -0.135672 0.009961 0.011720 -0.003009 0.00000 -3.63400544e-01 2.88023496e-01 -1.57749187e+00 2.81825172e+02 1.56846666e+00 1.92010967e+02 3.50265668e+00 -3.81980551e+00 1.41499770e+02 -19.1705 -0.0024 -0.0018 0.0013 1.6042 6.7417 10.7317 16.1461 21.6268 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -16.5002 15.5028 21.5582 32.5946 35.5090 42.8749 61.9124 82.7337 91.6692 116.0480 133.9534 183.0449 189.3186 196.9441 205.9286 224.6249 235.0204 244.9005 268.0841 273.0064 296.9902 329.7566 331.8308 347.7126 383.7102 401.4408 435.0311 445.0041 459.6523 467.4061 496.7568 549.0138 616.2583 621.1918 641.9905 661.3853 700.9515 775.0861 805.6093 815.4802 819.9332 851.6258 895.9327 900.1646 909.0600 926.5163 927.5656 928.9703 935.9439 938.1066 977.4728 989.7654 997.7405 1024.8913 1026.3258 1077.0958 1092.8911 1100.5909 1133.2731 1151.7765 1153.7799 1173.5305 1180.1256 1180.5074 1187.8023 1221.4875 1246.2805 1301.9336 1325.3086 1326.6516 1337.8804 1339.2988 1378.8011 1381.6892 1385.7169 1393.5118 1397.2257 1440.6811 1452.9283 1454.4796 1463.4566 1463.9046 1465.9718 1468.5614 1470.9359 1483.3184 1486.0081 1489.6245 1592.8243 1612.5606 2981.5350 2983.9550 2985.7117 2989.8751 2992.3718 3003.7105 3050.1212 3080.9325 3082.7306 3090.4602 3091.8583 3096.1465 3097.7318 3101.0251 3104.9917 3121.4312 3125.5628 3131.7661 3137.6161 3149.7369 3166.0847 2.6921 4.3693 3.7496 3.0675 4.1389 3.3062 4.0298 5.7593 6.2627 5.6497 5.1327 5.0400 1.0546 3.3522 1.1167 1.4986 3.9104 1.6557 2.4036 2.5884 4.2190 2.7137 3.4332 2.6932 2.8906 2.7966 3.2017 2.9658 3.7978 3.9240 8.6167 5.9533 6.2730 4.7524 5.0626 4.8389 1.6812 2.0818 4.0888 5.5972 4.5344 1.2496 1.5023 2.9334 2.8429 1.4162 1.2413 1.2151 1.3629 1.3932 1.3916 6.0313 1.3310 13.1535 2.2655 1.5210 1.6224 1.6795 1.0723 2.1078 2.0636 1.0528 1.9390 1.9341 1.1104 2.6397 1.2419 1.1940 1.2859 1.3290 1.3396 1.4024 1.2543 1.2628 8.5868 1.2206 1.2150 2.2015 1.0497 1.0511 1.0892 1.0599 1.0532 1.0513 1.0532 2.3314 1.0500 1.0479 6.0596 6.1141 1.0837 1.0367 1.0360 1.0366 1.0356 1.0864 1.0582 1.0991 1.0988 1.0992 1.0990 1.1008 1.1009 1.1010 1.1007 1.0867 1.0876 1.1083 1.0919 1.0964 1.1017 0.0004 0.0006 0.0010 0.0019 0.0031 0.0036 0.0091 0.0232 0.0310 0.0448 0.0543 0.0995 0.0223 0.0766 0.0279 0.0446 0.1273 0.0585 0.1018 0.1137 0.2193 0.1739 0.2227 0.1918 0.2508 0.2655 0.3570 0.3460 0.4728 0.5051 1.2528 1.0572 1.4036 1.0805 1.2294 1.2471 0.4867 0.7369 1.5635 2.1930 1.7961 0.5340 0.7105 1.4004 1.3842 0.7163 0.6292 0.6178 0.7034 0.7224 0.7834 3.4812 0.7807 8.1404 1.4060 1.0397 1.1417 1.1986 0.8114 1.6475 1.6185 0.8542 1.5911 1.5881 0.9230 2.3205 1.1365 1.1924 1.3307 1.3781 1.4127 1.4821 1.4049 1.4204 9.7147 1.3965 1.3975 2.6921 1.3056 1.3101 1.3744 1.3382 1.3336 1.3359 1.3427 3.0223 1.3660 1.3699 9.0579 9.3673 5.6760 5.4384 5.4415 5.4597 5.4636 5.7751 5.8002 6.1466 6.1521 6.1852 6.1901 6.2173 6.2243 6.2380 6.2525 6.2381 6.2600 6.4045 6.3332 6.4084 6.5065 0.3939 0.1284 0.0531 0.6122 0.4342 0.7651 1.7918 0.2245 0.9056 2.0623 2.9521 0.9872 0.1061 10.0499 0.3717 4.2203 0.7980 5.6806 0.5880 7.0306 4.3839 0.5360 1.7422 8.9682 10.7145 0.0309 4.4309 11.0818 22.0123 3.4625 158.1432 17.2927 0.8528 44.6934 52.1731 71.1278 56.5913 30.7882 6.8473 291.3718 140.2042 0.0781 0.7424 105.7880 70.3580 2.2098 1.0714 1.4225 0.3845 0.0514 0.0473 0.5043 0.0339 82.3762 14.5893 10.9295 114.9164 78.1798 0.5251 11.5301 16.4413 0.0109 20.5925 16.1608 0.9057 4.8045 11.8598 22.6327 5.8331 9.4904 12.8917 5.3100 27.0143 39.4619 0.2297 33.1646 30.2700 9.0407 5.0074 11.3743 13.2222 3.4898 0.8372 6.9798 3.2533 11.0131 12.7593 20.0344 0.8643 0.2682 14.1269 21.1371 19.8877 21.4777 21.6783 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