Gaussian 09 GINC-KIMIK2109 CBGUSER 000158187 EM64L-G09RevD.01 2-Sep-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 232.1473999999999 0 1 AuxInfo=1/0/N:15,18,16,12,11,9,7,14,8,6,13,10,17,5,3,4,2,1/CRV:2.3,3.3,4.3,8.3,11.3,13.3,15.1,16.1/rA:34OOO1O1CCCCCCCC3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;;s6s8;s1s8;s7s10;s5;s3s6;s8;s7;s12s13;s1s4s14;s14;s6;s7;s8;s9;s9;s10;s11;s11;s12;s15;s15;s15;s16;s2;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18477.inp" -scrdir="/scratch/" chk=000158187.chk nprocshared=8 mem=21GB #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 000158187 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 0 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 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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 15 16 18 18 10 17 5 32 13 17 6 7 12 9 13 19 11 15 20 9 10 14 21 22 23 11 24 25 26 16 27 16 17 18 28 29 30 31 33 34 1.4489 1.3669 1.4301 0.9718 1.2227 1.2173 1.5568 1.5531 1.5109 1.5316 1.5139 1.0986 1.5456 1.5424 1.0977 1.5243 1.5192 1.4904 1.1007 1.0992 1.096 1.5321 1.0961 1.0998 1.0993 1.3319 1.0831 1.4628 1.4791 1.3348 1.0941 1.0962 1.0946 1.0754 1.0845 1.0849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 5 2 2 2 6 6 7 5 5 5 9 9 13 5 5 5 11 11 15 9 9 9 10 10 14 6 6 6 8 8 22 1 1 1 8 8 11 7 7 7 10 10 25 5 5 16 3 3 6 8 8 17 7 7 7 28 28 29 12 12 13 1 1 4 14 14 33 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 17 32 6 7 12 7 12 12 9 13 19 13 19 19 11 15 20 15 20 20 10 14 21 14 21 21 8 22 23 22 23 23 8 11 24 11 24 24 10 25 26 25 26 26 16 27 27 6 16 16 17 18 18 28 29 30 29 30 30 13 31 31 4 14 14 33 34 34 110.3257 108.5261 108.1612 110.0821 107.3399 114.9996 102.663 113.0825 116.9539 102.878 110.416 109.6368 109.7213 106.5781 114.6693 113.571 108.248 107.3361 107.6952 104.7193 116.8494 117.7135 107.5053 100.385 107.2942 106.2323 112.2564 109.2207 111.2067 107.7116 111.8602 104.1786 104.2059 107.4769 106.7002 118.5926 109.6939 109.4279 118.8166 109.3974 107.9749 106.1966 109.7022 103.7231 116.4667 122.1651 121.362 125.4274 122.4778 112.0865 107.7332 130.4 121.8487 111.5981 110.4626 111.8182 106.6841 108.3665 107.6943 105.6691 128.3444 125.9698 126.0051 106.7183 127.2637 121.044 121.7224 117.2333 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 17 17 17 10 10 32 32 32 2 2 2 7 7 7 12 12 12 2 2 2 6 6 6 12 12 12 2 2 6 6 7 7 5 5 5 13 13 13 19 19 19 5 5 9 9 19 19 5 5 5 15 15 15 20 20 20 5 5 5 11 11 11 20 20 20 10 10 10 14 14 14 21 21 21 9 9 9 14 14 14 21 21 21 9 9 10 10 21 21 1 1 1 8 8 8 24 24 24 5 5 27 27 3 3 6 6 8 8 18 18 8 8 17 17 1 1 1 1 1 2 2 2 5 5 5 5 5 5 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 10 10 10 17 17 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 8 11 24 4 14 6 7 12 9 13 19 9 13 19 9 13 19 11 15 20 11 15 20 11 15 20 16 27 16 27 16 27 8 22 23 8 22 23 8 22 23 3 16 3 16 3 16 10 25 26 10 25 26 10 25 26 28 29 30 28 29 30 28 29 30 6 22 23 6 22 23 6 22 23 1 11 24 1 11 24 1 11 24 17 18 17 18 17 18 7 25 26 7 25 26 7 25 26 13 31 13 31 12 31 12 31 1 4 1 4 33 34 33 34 -27.9825 98.6922 -144.0151 -170.1332 11.1022 170.172 -63.4231 60.0442 121.9333 -117.8681 -4.4524 -1.5496 118.649 -127.9353 -124.789 -4.5904 108.8253 -55.1631 68.764 -175.4035 67.293 -168.7799 -52.9475 -175.2132 -51.2861 64.5464 117.8444 -61.2562 3.9642 -175.1363 -120.549 60.3504 -74.4283 166.1784 51.752 169.0255 49.6323 -64.7941 52.2996 -67.0936 178.4799 -176.6699 4.3593 -51.5523 129.4769 67.1359 -111.8349 -28.7097 93.3781 -154.372 -155.8927 -33.8049 78.4451 91.8364 -146.0758 -33.8259 62.8668 -178.6245 -58.7023 -169.3094 -50.8007 69.1214 -55.0274 63.4813 -176.5966 44.8178 165.0899 -81.0076 164.4313 -75.2967 38.6058 -75.7821 44.4899 158.3924 160.3966 41.0033 -85.6838 31.8834 -87.5099 145.803 -78.8919 161.7149 35.0278 -154.1036 24.3399 -26.1561 152.2874 85.4443 -96.1121 -169.0848 67.2377 -44.2566 -51.3986 -175.076 73.4297 75.4152 -48.2623 -159.7566 -1.3114 -179.8801 177.7969 -0.7718 178.8868 -2.5002 -2.1073 176.5058 10.6425 -168.1018 -167.9622 13.2935 1.1434 -179.0371 179.3981 -0.7824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 50512 LenC2= 9165 LenP2D= 30845. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 9.61D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00240 0.00452 0.00629 0.00991 0.01135 0.01201 0.01410 0.01513 0.01661 0.01932 0.02181 0.02606 0.02737 0.02956 0.02994 0.03044 0.03278 0.03487 0.03925 0.03975 0.04110 0.04482 0.04734 0.04810 0.04873 0.05043 0.05195 0.05443 0.05537 0.05980 0.06249 0.06720 0.07172 0.07506 0.08298 0.08344 0.08832 0.09373 0.09817 0.11225 0.12634 0.14534 0.15291 0.15940 0.15998 0.16001 0.16006 0.16017 0.16038 0.16162 0.16305 0.17375 0.18324 0.19143 0.21118 0.22705 0.23142 0.24498 0.24850 0.25037 0.25380 0.26007 0.27097 0.28227 0.28587 0.28789 0.29510 0.29653 0.30038 0.31105 0.32680 0.33581 0.33719 0.33772 0.33793 0.33847 0.33979 0.34109 0.34196 0.34254 0.34333 0.34408 0.34774 0.35401 0.35460 0.35587 0.36472 0.37061 0.39770 0.46825 0.53085 0.56301 0.59003 0.92173 0.95639 RFO step: Lambda=-7.90684266D-07. 1 2 0.00090005 0.00000094 0.00000122 0.00000102 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.84929 2.68132 2.81666 1.87487 2.37873 2.35020 2.95945 2.95272 2.89285 2.91485 2.92760 2.09736 2.96931 2.92988 2.09439 2.90563 2.94551 2.87068 2.09969 2.09076 2.09008 2.91689 2.07583 2.09084 2.09331 2.57436 2.06980 2.80772 2.84284 2.56092 2.08669 2.08724 2.09538 2.06468 2.07021 2.07144 1.91201 1.90167 1.86506 1.93991 1.89553 1.99189 1.80094 1.96221 2.06912 1.83115 1.84419 1.95000 1.90070 1.85496 2.00137 1.96660 1.83451 1.90353 1.88821 1.86173 1.99474 2.03427 1.88749 1.79151 1.86462 1.88140 1.95758 1.87376 1.93365 1.91971 1.92181 1.85387 1.82309 1.86017 1.85297 2.03406 1.95339 1.92567 2.07336 1.89966 1.89148 1.84577 1.89403 1.84696 1.98019 2.11742 2.18534 2.18383 2.21915 1.88020 1.88267 2.26772 2.13268 1.96286 1.91550 1.95432 1.87395 1.89294 1.85970 1.91295 2.22434 2.14587 2.13370 1.88762 2.26184 2.13417 2.09147 2.05754 -0.40007 1.76299 -2.46713 -2.98972 0.15961 3.08485 -1.01469 1.15270 1.92242 -2.16990 -0.21360 -0.22932 1.96155 -2.36534 -2.36376 -0.17289 1.78340 -0.95849 1.23286 -3.02968 1.15216 -2.93968 -0.91903 -3.08758 -0.89623 1.12442 2.09426 -1.02504 0.11937 -2.99993 -2.03484 1.12904 -1.23061 2.94184 0.92467 2.92045 0.80972 -1.20745 0.87678 -1.23395 3.03206 -2.96780 0.17710 -0.70432 2.44058 1.36677 -1.77151 -0.22635 1.88537 -2.39695 -2.45022 -0.33849 1.66236 1.81437 -2.35709 -0.35623 1.08675 -3.11161 -1.05006 -2.95304 -0.86821 1.19334 -0.91751 1.16731 -3.05432 0.90886 2.99287 -1.25305 2.99642 -1.20275 0.83451 -1.16519 0.91882 2.95608 2.68635 0.63962 -1.59953 0.46713 -1.57960 2.46443 -1.50989 2.72656 0.48741 -2.57896 0.57897 -0.38520 2.77273 1.57945 -1.54580 -3.13831 1.00604 -0.96895 -1.11207 3.03228 1.05728 1.14046 -0.99837 -2.97336 -0.00870 3.14137 3.10959 -0.02352 3.03549 -0.11413 -0.10950 3.02407 0.15442 -2.97868 -3.00198 0.14811 -0.01820 3.12090 -3.14142 -0.00232 0.00005 0.00005 -0.00002 0.00002 0.00005 0.00010 -0.00003 0.00008 0.00005 0.00011 -0.00005 -0.00001 0.00007 -0.00006 -0.00003 -0.00003 0.00004 -0.00005 0.00000 -0.00004 -0.00005 0.00003 -0.00002 -0.00004 -0.00004 -0.00001 -0.00002 -0.00011 -0.00007 0.00002 -0.00003 -0.00002 0.00002 0.00000 -0.00003 0.00000 -0.00003 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00005 0.00000 0.00006 -0.00001 0.00001 0.00000 0.00000 0.00004 0.00002 -0.00005 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00002 -0.00003 0.00000 0.00002 0.00003 -0.00004 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00005 0.00000 0.00005 -0.00003 -0.00001 0.00004 0.00003 0.00001 -0.00004 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00002 -0.00003 0.00001 0.00002 0.00000 -0.00003 0.00002 -0.00004 -0.00002 0.00001 -0.00012 0.00009 0.00001 0.00003 0.00000 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00004 -0.00001 -0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 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0.00076 -0.00071 -0.00042 -0.00069 -0.00077 -0.00049 -0.00075 -0.00066 -0.00038 -0.00064 0.00089 0.00098 0.00106 0.00115 0.00069 0.00078 -0.00042 -0.00005 -0.00043 -0.00073 -0.00035 -0.00074 -0.00075 -0.00038 -0.00076 -0.00037 -0.00051 -0.00081 -0.00095 -0.00044 -0.00031 0.00025 0.00039 -0.00099 0.00128 -0.00107 0.00121 -0.00018 -0.00032 -0.00008 -0.00022 -0.00016 -0.00013 -0.00026 0.00006 0.00008 0.00015 -0.00003 0.00043 0.00029 0.00025 -0.00008 0.00002 0.00014 -0.00013 -0.00002 0.00001 0.00033 0.00000 0.00003 -0.00009 -0.00010 0.00019 -0.00006 -0.00008 -0.00006 0.00000 -0.00005 -0.00023 0.00000 0.00002 -0.00010 0.00000 0.00006 0.00004 -0.00004 0.00001 0.00006 0.00009 0.00011 0.00023 0.00000 0.00008 -0.00003 -0.00039 0.00011 0.00007 0.00006 -0.00005 -0.00023 0.00005 -0.00001 -0.00012 -0.00011 0.00000 0.00003 0.00023 0.00009 -0.00003 0.00013 0.00020 -0.00036 -0.00006 -0.00006 -0.00020 0.00002 0.00009 -0.00012 0.00029 -0.00012 -0.00005 0.00016 -0.00006 -0.00020 0.00027 0.00002 -0.00001 0.00011 -0.00011 -0.00032 0.00037 -0.00017 0.00002 0.00016 -0.00011 0.00009 0.00002 0.00014 0.00002 -0.00016 -0.00002 0.00007 -0.00010 0.00017 -0.00001 -0.00012 0.00017 -0.00003 -0.00014 -0.00009 0.00005 -0.00002 0.00008 -0.00016 0.00008 -0.00080 -0.00096 -0.00059 -0.00347 0.00198 0.00154 0.00186 0.00152 0.00009 0.00016 0.00027 -0.00034 -0.00027 -0.00016 0.00012 0.00019 0.00030 -0.00057 -0.00067 -0.00053 -0.00019 -0.00030 -0.00015 -0.00046 -0.00056 -0.00042 0.00019 0.00022 0.00008 0.00011 0.00022 0.00025 0.00026 0.00031 0.00007 0.00012 0.00018 -0.00007 0.00023 0.00028 0.00004 0.00061 -0.00038 0.00076 -0.00023 0.00049 -0.00050 0.00065 0.00050 0.00098 0.00082 0.00067 0.00115 0.00053 0.00038 0.00086 -0.00022 0.00004 -0.00013 -0.00032 -0.00007 -0.00023 -0.00016 0.00009 -0.00007 0.00023 0.00000 0.00034 0.00055 0.00032 0.00065 0.00054 0.00031 0.00065 -0.00048 -0.00031 -0.00045 -0.00064 -0.00047 -0.00061 -0.00052 -0.00035 -0.00049 0.00154 0.00126 0.00178 0.00150 0.00144 0.00117 -0.00003 0.00006 -0.00016 -0.00025 -0.00015 -0.00037 -0.00033 -0.00024 -0.00046 -0.00033 -0.00047 -0.00037 -0.00051 -0.00056 -0.00043 0.00045 0.00058 -0.00235 0.00364 -0.00210 0.00389 -0.00022 0.00001 -0.00054 -0.00030 2.84914 2.68118 2.81640 1.87493 2.37881 2.35035 2.95942 2.95315 2.89313 2.91510 2.92752 2.09738 2.96945 2.92975 2.09437 2.90564 2.94584 2.87068 2.09972 2.09067 2.08999 2.91708 2.07578 2.09076 2.09325 2.57436 2.06974 2.80749 2.84284 2.56095 2.08659 2.08724 2.09544 2.06473 2.07017 2.07146 1.91207 1.90176 1.86517 1.94014 1.89553 1.99197 1.80091 1.96182 2.06922 1.83122 1.84425 1.94995 1.90047 1.85501 2.00137 1.96648 1.83440 1.90354 1.88823 1.86196 1.99483 2.03424 1.88761 1.79170 1.86426 1.88134 1.95751 1.87357 1.93367 1.91980 1.92169 1.85416 1.82297 1.86013 1.85313 2.03400 1.95318 1.92594 2.07337 1.89965 1.89159 1.84565 1.89371 1.84732 1.98002 2.11743 2.18550 2.18372 2.21924 1.88022 1.88281 2.26774 2.13252 1.96285 1.91557 1.95422 1.87412 1.89293 1.85958 1.91312 2.22431 2.14573 2.13361 1.88767 2.26182 2.13425 2.09131 2.05763 -0.40088 1.76204 -2.46772 -2.99319 0.16159 3.08639 -1.01283 1.15423 1.92251 -2.16974 -0.21333 -0.22965 1.96128 -2.36550 -2.36364 -0.17271 1.78371 -0.95906 1.23219 -3.03020 1.15196 -2.93998 -0.91918 -3.08803 -0.89679 1.12400 2.09445 -1.02482 0.11944 -2.99983 -2.03462 1.12929 -1.23036 2.94216 0.92474 2.92057 0.80990 -1.20752 0.87701 -1.23366 3.03210 -2.96719 0.17672 -0.70356 2.44036 1.36726 -1.77201 -0.22571 1.88587 -2.39597 -2.44941 -0.33783 1.66351 1.81490 -2.35671 -0.35537 1.08653 -3.11158 -1.05019 -2.95336 -0.86828 1.19311 -0.91767 1.16741 -3.05439 0.90909 2.99287 -1.25272 2.99697 -1.20243 0.83516 -1.16465 0.91913 2.95673 2.68587 0.63931 -1.59999 0.46649 -1.58007 2.46381 -1.51042 2.72621 0.48691 -2.57742 0.58023 -0.38342 2.77423 1.58089 -1.54464 -3.13834 1.00611 -0.96911 -1.11232 3.03213 1.05691 1.14013 -0.99861 -2.97382 -0.00903 3.14090 3.10922 -0.02403 3.03493 -0.11455 -0.10905 3.02465 0.15207 -2.97505 -3.00408 0.15200 -0.01842 3.12091 3.14123 -0.00262 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000153 0.000033 0.005129 0.000900 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.713008e-06 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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 15 16 18 18 10 17 5 32 13 17 6 7 12 9 13 19 11 15 20 9 10 14 21 22 23 11 24 25 26 16 27 16 17 18 28 29 30 31 33 34 1.5078 1.4189 1.4905 0.9921 1.2588 1.2437 1.5661 1.5625 1.5308 1.5425 1.5492 1.1099 1.5713 1.5504 1.1083 1.5376 1.5587 1.5191 1.1111 1.1064 1.106 1.5436 1.0985 1.1064 1.1077 1.3623 1.0953 1.4858 1.5044 1.3552 1.1042 1.1045 1.1088 1.0926 1.0955 1.0962 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 5 2 2 2 6 6 7 5 5 5 9 9 13 5 5 5 11 11 15 9 9 9 10 10 14 6 6 6 8 8 22 1 1 1 8 8 11 7 7 7 10 10 25 5 5 16 3 3 6 8 8 17 7 7 7 28 28 29 12 12 13 1 1 4 14 14 33 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 17 32 6 7 12 7 12 12 9 13 19 13 19 19 11 15 20 15 20 20 10 14 21 14 21 21 8 22 23 22 23 23 8 11 24 11 24 24 10 25 26 25 26 26 16 27 27 6 16 16 17 18 18 28 29 30 29 30 30 13 31 31 4 14 14 33 34 34 109.5499 108.9576 106.8599 111.1485 108.6058 114.1271 103.1863 112.4264 118.5516 104.9172 105.664 111.727 108.9021 106.2813 114.6702 112.6778 105.1094 109.0644 108.1863 106.6692 114.2904 116.5551 108.145 102.6458 106.835 107.7962 112.1609 107.3588 110.7902 109.9912 110.1114 106.2191 104.4551 106.58 106.1672 116.5429 111.921 110.3328 118.7946 108.8424 108.3739 105.7546 108.5199 105.8228 113.4566 121.319 125.2108 125.1244 127.148 107.7273 107.869 129.9308 122.1937 112.4637 109.7502 111.9743 107.3693 108.4575 106.5529 109.6038 127.4452 122.9493 122.252 108.1525 129.5938 122.279 119.8322 117.8886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 17 17 17 10 10 32 32 32 2 2 2 7 7 7 12 12 12 2 2 2 6 6 6 12 12 12 2 2 6 6 7 7 5 5 5 13 13 13 19 19 19 5 5 9 9 19 19 5 5 5 15 15 15 20 20 20 5 5 5 11 11 11 20 20 20 10 10 10 14 14 14 21 21 21 9 9 9 14 14 14 21 21 21 9 9 10 10 21 21 1 1 1 8 8 8 24 24 24 5 5 27 27 3 3 6 6 8 8 18 18 8 8 17 1 1 1 1 1 2 2 2 5 5 5 5 5 5 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 10 10 10 17 17 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 8 11 24 4 14 6 7 12 9 13 19 9 13 19 9 13 19 11 15 20 11 15 20 11 15 20 16 27 16 27 16 27 8 22 23 8 22 23 8 22 23 3 16 3 16 3 16 10 25 26 10 25 26 10 25 26 28 29 30 28 29 30 28 29 30 6 22 23 6 22 23 6 22 23 1 11 24 1 11 24 1 11 24 17 18 17 18 17 18 7 25 26 7 25 26 7 25 26 13 31 13 31 12 31 12 31 1 4 1 4 33 34 33 -22.9225 101.0121 -141.356 -171.2984 9.1448 176.7487 -58.1376 66.0451 110.1467 -124.3259 -12.2383 -13.1388 112.3885 -135.5239 -135.4335 -9.9061 102.1815 -54.9173 70.6377 -173.5877 66.0137 -168.4313 -52.6567 -176.9051 -51.3501 64.4245 119.9924 -58.7304 6.8393 -171.8836 -116.5879 64.6892 -70.5089 168.5552 52.9796 167.3297 46.3938 -69.1818 50.2359 -70.6999 173.7244 -170.0426 10.1472 -40.3547 139.8351 78.31 -101.5002 -12.9691 108.0239 -137.3354 -140.3874 -19.3943 95.2464 103.9557 -135.0512 -20.4105 62.2663 -178.2823 -60.1639 -169.1965 -49.745 68.3733 -52.5692 66.8822 -174.9994 52.0736 171.4787 -71.7948 171.6823 -68.9126 47.8139 -66.7607 52.6444 169.3709 153.9166 36.6476 -91.6466 26.7645 -90.5045 141.2013 -86.5106 156.2205 27.9263 -147.7635 33.1725 -22.0704 158.8657 90.4959 -88.5681 -179.8118 57.642 -55.5169 -63.717 173.7368 60.5779 65.3438 -57.2024 -170.3613 -0.4984 179.9875 178.1662 -1.3479 173.9208 -6.5389 -6.274 173.2663 8.8477 -170.6659 -172.0005 8.4859 -1.0426 178.8141 180.0101 -DE/DX = 0.0|-DE/DX = 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 0 232.1473999999999 AuxInfo=1/0/N:15,18,16,12,11,9,7,14,8,6,13,10,17,5,3,4,2,1/CRV:2.3,3.3,4.3,8.3,11.3,13.3,15.1,16.1/rA:34OOO1O1CCCCCCCC3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;;s6s8;s1s8;s7s10;s5;s3s6;s8;s7;s12s13;s1s4s14;s14;s6;s7;s8;s9;s9;s10;s11;s11;s12;s15;s15;s15;s16;s2;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.472891 0.000000 6.570826 4.501901 0.000000 2.303585 6.640257 7.835087 0.000000 4.434927 1.430115 3.594148 6.324774 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6.593605 3.540682 4.799286 2.186583 5.194111 5.025942 4.189724 2.688761 4.041122 5.551369 5.813528 1.104522 5.151032 5.754416 6.720484 5.550494 2.523073 6.073515 6.077613 4.522993 4.505034 2.469522 2.877479 3.911090 1.779745 0.000000 4.940140 2.875859 6.443871 7.008637 2.873005 4.383495 2.218083 5.136530 5.048298 3.987735 2.877593 3.342736 5.220701 6.105668 1.108828 4.668913 6.038499 7.206961 4.851975 3.094028 5.757903 6.111215 4.913986 3.849815 2.500348 3.631163 3.032250 1.795581 1.774068 0.000000 7.779305 4.410126 2.843596 9.463728 3.479809 3.495256 4.499187 6.003951 4.691429 6.284589 5.906037 2.204425 2.273134 7.260076 5.000347 1.092583 8.254154 7.754378 3.980706 4.286726 6.296596 4.899618 4.759816 6.230997 6.607950 6.418261 2.658334 4.443201 5.923763 5.468669 0.000000 4.758927 0.992141 5.488396 7.039752 2.041274 3.327810 2.684864 4.455759 4.400092 3.542443 3.282209 2.678734 4.265764 5.782007 2.790252 3.883572 5.915069 6.959318 3.319158 3.690067 4.674838 5.321751 4.753705 2.904741 3.249274 4.348655 2.684636 3.238033 3.754071 2.222642 4.761407 0.000000 4.513405 6.383007 4.975947 4.121836 5.603621 4.495874 5.444092 2.925095 2.987488 4.275141 4.894681 6.660297 5.159731 2.149964 6.917265 6.467156 3.514809 1.095507 4.871968 5.044508 3.333402 2.584097 2.983331 5.115640 5.871626 4.491475 7.660158 7.484587 7.078824 7.548869 7.304188 7.193836 0.000000 4.071830 7.161119 6.701798 2.766883 6.560131 5.749099 6.071722 3.569977 4.237430 4.468336 5.089654 7.809634 6.687009 2.125099 7.394624 7.874166 2.721120 1.096161 6.088563 5.802167 4.030913 4.190194 4.126607 5.401495 5.840368 4.491584 8.709828 8.138169 7.328640 7.947394 8.795743 7.855094 1.877528 0.000000 0.7326722 0.3069319 0.2426798 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= 206 206 206 206 206 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 50512 LenC2= 9117 LenP2D= 30594. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 9.80D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 205 206 206 206 207 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -842.480604823725 -842.599869904503 -0.119265080777 -842.678340500139 -0.078470595636 -842.125579566326 0.552760933813 -842.811965660897 -0.686386094570 -842.855032879393 -0.043067218497 -842.857764887089 -0.002732007696 -842.857833766968 -0.000068879878 -842.857845584387 -0.000011817419 -842.857850957082 -0.000005372696 -842.857964041347 -0.000113084265 -842.857964574704 -0.000000533357 -842.857964364486 0.000000210217 -842.857964747343 -0.000000382856 -842.857964765601 -0.000000018259 -842.857964766949 -0.000000001348 -842.857964767178 -0.000000000229 -842.857964767186 -0.000000000007 -842.857964767177 0.000000000009 -842.857964767 19 8.402054832363e+02 -4.752601518479e+03 1.677226845193e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882441. IVT= 156418 IEndB= 156418 NGot= 2818572288 MDV= 2563521540 LenX= 2563521540 LenY= 2563476155 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.99048575e+00 -1.08602480e+00 8.13480709e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016343027 -0.034079896 -0.022364413 -0.008750826 -0.001126439 -0.032015670 -0.001928076 0.062548528 -0.003345393 -0.042941577 -0.009624393 0.004521154 -0.004378509 0.008233169 0.014353300 -0.002098499 -0.005206541 0.008298529 -0.001726802 -0.003097694 0.007724780 0.004707165 0.011479080 0.005704916 -0.004720566 0.005375821 -0.001432785 0.025434766 -0.011143630 -0.012500825 -0.001418535 -0.001844638 -0.001158487 0.007590442 -0.032464094 0.012214731 0.014082932 -0.009470392 0.002923946 -0.000070808 0.005433352 0.005376069 0.004920617 0.004481445 0.000477796 -0.008335094 0.003841167 -0.003650778 0.016744149 0.020946879 0.007326025 0.000879136 0.013836316 0.010295064 -0.001326676 -0.004245189 -0.005447270 0.001597026 0.007412178 0.002588717 0.000924235 0.001264017 -0.007925546 0.003973187 0.004812943 -0.002397777 -0.000734450 -0.004618321 0.005855933 0.001873276 -0.003978992 -0.002509683 0.001137656 -0.003670286 -0.003971223 -0.003428946 0.003410371 0.004860144 0.000572985 -0.012171411 0.000877492 0.006309146 -0.000240574 0.003439454 -0.004632970 -0.002206865 0.001595031 0.000324871 -0.006899988 -0.005768813 0.008798702 0.005480026 0.001892473 0.005557950 -0.017437953 -0.000827512 0.004596706 0.006274864 0.003232740 -0.007189588 -0.001302859 0.001757883 0.062548528 0.011985276 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -842.880615401924 -842.880669837827 -0.000054435903 -842.880666207167 0.000003630660 -842.880670467918 -0.000004260752 -842.881119467915 -0.000448999996 -842.881119701859 -0.000000233944 -842.881119850930 -0.000000149071 -842.881120082133 -0.000000231203 -842.881120147195 -0.000000065062 -842.881120147794 -0.000000000599 -842.881120147898 -0.000000000104 -842.881120147977 -0.000000000079 -842.881120147950 0.000000000027 -842.881120148 13 8.388685800835e+02 -4.707776514786e+03 1.655767448555e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882441. IVT= 156418 IEndB= 156418 NGot= 2818572288 MDV= 2563521540 LenX= 2563521540 LenY= 2563476155 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.801480 -18.789740 -18.769966 -18.758114 -10.024978 -10.001457 -9.993749 -9.967778 -9.949251 -9.938836 -9.938173 -9.936878 -9.933430 -9.931323 -9.921006 -9.920240 -9.917021 -9.915182 -1.000641 -0.964601 -0.956577 -0.936595 -0.804845 -0.770815 -0.747754 -0.717819 -0.691580 -0.653984 -0.637157 -0.608138 -0.603131 -0.565164 -0.531258 -0.520607 -0.509704 -0.487293 -0.469183 -0.454719 -0.451114 -0.438941 -0.431405 -0.416300 -0.412159 -0.402380 -0.387791 -0.383050 -0.377761 -0.373747 -0.369765 -0.366963 -0.358286 -0.348383 -0.337186 -0.334219 -0.329779 -0.326595 -0.316183 -0.310599 -0.305345 -0.288610 -0.268499 -0.253581 -0.250972 -0.244627 -0.224830 -0.215769 -0.112550 -0.091917 -0.017856 0.012642 0.015499 0.042119 0.066162 0.072776 0.075908 0.084013 0.097455 0.103664 0.106394 0.111205 0.113662 0.118710 0.123634 0.128687 0.130008 0.134486 0.138923 0.146947 0.151268 0.157083 0.167245 0.179094 0.185088 0.194666 0.197639 0.203026 0.215732 0.218253 0.221355 0.236360 0.242120 0.256219 0.258014 0.269348 0.270217 0.277726 0.285447 0.296355 0.298403 0.308540 0.316895 0.326088 0.334232 0.338003 0.343867 0.346591 0.370584 0.375205 0.377906 0.386974 0.390491 0.393112 0.397970 0.416495 0.422360 0.433545 0.436014 0.448746 0.452862 0.461003 0.474364 0.481759 0.492898 0.503930 0.509158 0.518658 0.535221 0.541187 0.544956 0.573487 0.582805 0.592030 0.598043 0.641763 0.644495 0.664570 0.689715 0.720553 0.737864 0.759535 0.771490 0.784843 0.795968 0.803043 0.833497 0.840690 0.857328 0.859685 0.866490 0.885739 0.904234 0.910966 0.919987 0.934430 0.945520 0.966517 0.971710 0.984034 0.988550 1.015936 1.055927 1.067669 1.086643 1.099586 1.128358 1.133586 1.135937 1.150823 1.170742 1.180209 1.196002 1.217399 1.229536 1.246304 1.298354 1.320770 1.355482 1.492443 1.539695 1.581257 1.669211 1.682323 1.747809 1.776520 22.320911 22.408382 22.485166 22.502455 22.527281 22.558938 22.605226 22.609472 22.627993 22.671296 22.680564 22.686551 22.704953 22.719890 41.520045 41.532404 41.542070 41.557851 29.115605 29.117449 29.116876 29.116987 15.955965 15.955493 15.959890 15.958196 15.953785 15.958496 15.954076 15.953784 15.956009 15.954993 15.954895 15.956519 15.956561 15.956259 2.452790 2.610556 2.513024 2.717912 1.577539 1.557398 1.444711 1.530062 1.650101 1.477459 1.671111 1.515779 1.616388 1.487283 1.489390 1.441492 1.312408 1.638538 1.243561 1.319074 1.442371 1.326960 1.292504 1.239870 1.261882 1.395533 1.413608 1.418836 1.998278 1.334438 1.767745 1.551845 1.447741 1.503271 1.617850 1.392764 1.703793 1.470263 1.713065 1.568776 1.467295 1.781460 1.581764 2.283123 1.523248 2.127225 2.390260 2.300110 1.806324 1.741853 1.778123 1.474556 1.953313 2.030615 1.431164 1.274387 1.321660 1.318023 1.341798 1.385635 1.114410 1.785383 1.407164 1.787554 1.322542 1.363458 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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0.52461 0.25622 0.37702 1.13255 0.85912 0.98033 0.85339 1.30416 1.06294 0.99643 0.42970 0.21472 0.35180 1.13254 0.85913 0.98038 0.84668 1.05188 1.26275 1.05747 0.20697 0.42935 0.37535 1.17451 0.81379 0.74121 0.55816 0.88971 0.86617 0.74094 -0.02124 0.08238 -0.02791 1.17427 0.81393 0.71891 0.63690 0.87413 0.84447 0.92622 0.06917 0.02651 0.18851 1.17435 0.81406 0.72257 0.57480 0.84495 0.87303 0.88782 0.03427 0.02982 0.12878 1.17427 0.81400 0.72156 0.61376 0.87114 0.86528 0.91075 0.01659 0.06341 0.13206 1.17425 0.81416 0.72064 0.66806 0.84208 0.93179 0.90147 0.08178 0.21112 0.15575 1.17449 0.81389 0.74258 0.62042 0.68788 0.88495 0.95803 -0.03589 0.03469 0.20671 1.17429 0.81414 0.72398 0.63587 0.85941 0.91412 0.89065 0.12626 0.18647 0.12824 1.17451 0.81391 0.76604 0.51420 0.90051 0.95390 0.70785 0.04405 0.10853 0.21958 1.17467 0.81379 0.79409 0.36372 0.89679 0.86621 0.69185 0.09823 0.06319 0.15351 1.17442 0.81395 0.75616 0.40864 0.87590 0.88670 0.81933 -0.11051 -0.02414 0.11888 1.17424 0.81426 0.72199 0.72530 0.92297 0.87057 0.91404 0.24839 0.14716 0.24157 1.17444 0.81403 0.75895 0.55421 0.93077 0.91303 0.75878 0.17141 0.02919 0.23307 1.17462 0.81387 0.80008 0.27568 0.87368 0.82993 0.74400 0.04575 0.19294 0.18304 1.17442 0.81411 0.75151 0.68076 0.94285 0.88633 0.78260 0.24957 0.18753 0.21479 0.50415 0.20932 0.51695 0.24399 0.51066 0.22277 0.50902 0.23999 0.51366 0.26712 0.51497 0.20305 0.51232 0.25071 0.51216 0.26300 0.51349 0.22400 0.51315 0.24955 0.50955 0.24189 0.51122 0.28989 0.50881 0.21794 0.48668 0.17583 0.51184 0.25472 0.50713 0.23489 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 O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.232851 -0.459933 -0.185147 -0.202499 0.182278 -0.273020 -0.084454 -0.182827 -0.501085 -0.087744 -0.453422 -0.203075 0.083966 0.280674 -0.780487 -0.337894 0.066407 -0.684474 0.286530 0.239064 0.266566 0.250992 0.219213 0.281984 0.236972 0.224844 0.262510 0.237299 0.248554 0.198888 0.273257 0.337495 0.233442 0.257978 0.00000 2.12485277e+00 -1.06945659e+00 5.66900382e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.4008 -2.7183 1.4409 6.2157 -129.5949 -105.6410 -105.6304 -20.9539 -1.9191 -2.1916 -15.9727 7.9811 7.9917 -20.9539 -1.9191 -2.1916 174.8331 -34.5379 -16.7447 -20.4755 -0.8779 8.7950 -8.5919 6.3755 -10.4362 -3.8976 -4391.5965 -1611.4354 -456.6356 -116.5213 -44.1145 -97.6025 13.1306 -32.0363 -16.8410 -951.6048 -724.5096 -317.8687 -1.6888 -65.9028 14.7173 0 -842.8811201 6.349E-9 9.15E-5 -11.8753482,5.9337325,5.9416156,-15.5787404,-1.4268329,-1.6293992 C01 [X(C14H16O4)] 2.1248528 -1.0694566 0.5669004 @ -0.000076299 0.000023962 -0.000124439 0.000072365 0.000015687 0.000016777 -0.000022945 0.000045650 0.000061976 -0.000133055 0.000058825 -0.000189624 -0.000088893 0.000124598 -0.000129031 0.000127756 -0.000054016 0.000049953 0.000022693 -0.000141104 0.000162584 0.000012311 0.000115925 0.000102433 -0.000131110 0.000113059 0.000092596 0.000060815 -0.000072705 -0.000078938 -0.000097894 -0.000091807 0.000051063 0.000132902 -0.000055214 0.000035469 0.000099478 -0.000159763 -0.000128589 -0.000021439 -0.000006860 -0.000256090 0.000028070 0.000077936 0.000043544 -0.000136747 0.000076105 0.000007258 0.000216924 -0.000095271 0.000539787 -0.000010814 0.000060273 0.000021344 -0.000013353 0.000025010 0.000014680 0.000001718 0.000013800 -0.000045677 -0.000031897 -0.000038568 -0.000018041 0.000020788 -0.000044097 -0.000019278 -0.000005754 -0.000016769 -0.000049362 -0.000005026 0.000048727 0.000006758 0.000025550 0.000043023 -0.000033346 0.000021850 0.000023083 -0.000046905 -0.000029966 0.000006164 -0.000015080 -0.000012843 0.000006491 -0.000046250 0.000006269 -0.000012649 -0.000032765 -0.000003346 -0.000011036 -0.000021626 -0.000008901 0.000008778 0.000018881 -0.000013660 -0.000019798 -0.000003180 -0.000001197 -0.000043218 0.000024610 -0.000004351 -0.000024220 -0.000011492 232.1473999999999 AuxInfo=1/0/N:15,18,16,12,11,9,7,14,8,6,13,10,17,5,3,4,2,1/CRV:2.3,3.3,4.3,8.3,11.3,13.3,15.1,16.1/rA:34OOO1O1CCCCCCCC3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;;s6s8;s1s8;s7s10;s5;s3s6;s8;s7;s12s13;s1s4s14;s14;s6;s7;s8;s9;s9;s10;s11;s11;s12;s15;s15;s15;s16;s2;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000158187 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H16O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.1473999999999 0 1 AuxInfo=1/0/N:15,18,16,12,11,9,7,14,8,6,13,10,17,5,3,4,2,1/CRV:2.3,3.3,4.3,8.3,11.3,13.3,15.1,16.1/rA:34OOO1O1CCCCCCCC3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;;s6s8;s1s8;s7s10;s5;s3s6;s8;s7;s12s13;s1s4s14;s14;s6;s7;s8;s9;s9;s10;s11;s11;s12;s15;s15;s15;s16;s2;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21116.inp" -scrdir="/scratch/" chk=000158187-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000158187 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 0 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 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| 0.000565 0.000106 0.049535 0.014796 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.204217e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1370.2593766804 212 496 212 66 66 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 34 34 34 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 0 232.1473999999999 AuxInfo=1/0/N:15,18,16,12,11,9,7,14,8,6,13,10,17,5,3,4,2,1/CRV:2.3,3.3,4.3,8.3,11.3,13.3,15.1,16.1/rA:34OOO1O1CCCCCCCC3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;;s6s8;s1s8;s7s10;s5;s3s6;s8;s7;s12s13;s1s4s14;s14;s6;s7;s8;s9;s9;s10;s11;s11;s12;s15;s15;s15;s16;s2;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.351010 0.000000 6.704294 4.695295 0.000000 2.333096 6.565378 7.916722 0.000000 4.466095 1.490511 3.685557 6.432561 0.000000 4.488468 2.455245 2.495713 6.134374 1.566073 0.000000 3.926911 2.518645 4.653806 5.751829 1.562514 2.625743 0.000000 2.424096 3.661548 4.415753 3.657623 3.294753 2.555907 3.334911 0.000000 3.789983 3.561640 2.992604 4.967578 2.672248 1.542473 2.959993 1.537593 0.000000 1.507781 3.001406 5.359126 3.573892 2.984183 3.030711 2.681038 1.558695 2.601057 0.000000 2.446261 3.047252 5.508365 4.290787 2.638170 3.254758 1.571289 2.638627 3.010898 1.543553 0.000000 5.987090 2.453783 3.538432 7.907986 1.530829 2.426891 2.570977 4.686080 3.737704 4.510973 3.991188 0.000000 5.989848 3.525695 1.258771 7.484569 2.470177 1.549217 3.560805 3.919965 2.559005 4.546271 4.553478 2.328429 0.000000 2.367778 5.077376 5.464747 2.488908 4.637802 3.944678 4.302063 1.519099 2.600056 2.402900 3.286576 6.009059 5.155787 0.000000 4.899408 3.152726 5.862822 6.776682 2.591002 3.992229 1.550424 4.806424 4.505547 3.871739 2.542482 3.008546 4.702384 5.688448 0.000000 6.689920 3.437707 2.459849 8.408778 2.420641 2.451400 3.519689 4.957482 3.711308 5.193211 4.863188 1.362290 1.485781 6.246394 4.204499 0.000000 1.418891 5.382609 6.764350 1.243670 5.222147 4.900391 4.653589 2.444014 3.793661 2.391328 3.256253 6.702608 6.277923 1.504364 5.792816 7.192333 0.000000 3.649104 6.214286 5.647113 3.028874 5.581071 4.682303 5.242628 2.605172 3.169024 3.714184 4.401248 6.806510 5.614276 1.355182 6.653754 6.828722 2.504392 0.000000 4.578410 2.340565 2.903572 6.304738 2.150113 1.109874 3.409175 2.716236 2.172608 3.192459 3.806018 2.990265 2.143828 4.199898 4.686871 3.014633 5.074360 5.019560 0.000000 4.448051 3.426606 4.273693 5.931767 2.138359 2.745946 1.108301 3.521652 2.799307 3.271805 2.187311 2.787690 3.345903 4.297789 2.148939 3.397737 4.875261 4.986090 3.750256 0.000000 2.857828 3.799167 4.557089 4.054671 3.749938 2.836140 4.140886 1.111109 2.159362 2.160383 3.511656 5.091189 4.160895 2.138684 5.576000 5.277728 2.929035 3.096621 2.549054 4.445091 0.000000 4.579653 4.421746 2.598776 5.426103 3.567212 2.149799 4.017617 2.179784 1.106384 3.543935 4.098088 4.407558 2.659550 2.940183 5.547811 4.054540 4.339336 3.107480 2.543039 3.733370 2.445339 0.000000 4.026177 4.065255 3.316857 5.007901 2.906912 2.193993 2.700465 2.181051 1.106025 2.953643 2.853357 3.829631 2.894032 2.788221 4.171734 3.839525 3.923070 3.163535 3.097637 2.174421 3.078049 1.769450 0.000000 2.098194 2.371196 5.531610 4.335665 2.887604 3.093153 2.994548 2.216893 3.138699 1.098482 2.183471 4.377129 4.628765 3.299426 4.005966 5.150272 3.215823 4.618325 2.937866 3.812991 2.345454 4.027812 3.705910 0.000000 2.597518 3.305733 6.495468 4.546718 3.270054 4.156324 2.194557 3.533326 4.075411 2.129350 1.106422 4.534791 5.462588 4.085712 2.505696 5.590238 3.676969 5.265114 4.578689 2.989870 4.272196 5.162897 3.957838 2.441350 0.000000 2.623264 4.099090 5.820383 3.884709 3.454708 3.847081 2.189368 2.885622 3.217018 2.166988 1.107733 4.689254 5.011480 3.043967 3.069850 5.419089 3.006802 3.945914 4.535561 2.296833 3.917449 4.209785 2.742932 3.079401 1.766240 0.000000 6.588541 2.851867 4.557602 8.605382 2.299175 3.473359 3.012618 5.582955 4.751795 5.174563 4.472233 1.095290 3.387526 6.882324 2.869093 2.185439 7.430452 7.741906 3.951350 3.339851 6.006640 5.480678 4.767071 4.958813 4.794245 5.201012 0.000000 5.926128 3.626517 5.772701 7.762250 2.894826 4.282183 2.220687 5.545482 4.973195 4.797984 3.521669 2.718130 4.633259 6.489758 1.104228 3.839556 6.750830 7.354301 5.038146 2.469174 6.295238 5.923304 4.584101 4.903271 3.603334 3.966485 2.325419 0.000000 4.944634 4.113251 6.638532 6.593605 3.540683 4.799286 2.186583 5.194111 5.025942 4.189724 2.688761 4.041122 5.551368 5.813528 1.104522 5.151032 5.754416 6.720484 5.550493 2.523073 6.073515 6.077613 4.522993 4.505033 2.469522 2.877479 3.911090 1.779745 0.000000 4.940140 2.875859 6.443871 7.008637 2.873005 4.383495 2.218083 5.136531 5.048299 3.987736 2.877593 3.342736 5.220701 6.105668 1.108827 4.668913 6.038500 7.206961 4.851975 3.094027 5.757903 6.111215 4.913986 3.849815 2.500349 3.631163 3.032250 1.795580 1.774067 0.000000 7.779306 4.410126 2.843596 9.463728 3.479810 3.495257 4.499188 6.003952 4.691429 6.284589 5.906038 2.204425 2.273135 7.260076 5.000347 1.092584 8.254155 7.754379 3.980706 4.286726 6.296597 4.899618 4.759815 6.230997 6.607950 6.418261 2.658334 4.443200 5.923763 5.468668 0.000000 4.758927 0.992140 5.488395 7.039752 2.041273 3.327810 2.684864 4.455759 4.400092 3.542444 3.282209 2.678734 4.265764 5.782007 2.790252 3.883572 5.915069 6.959318 3.319157 3.690066 4.674838 5.321750 4.753704 2.904741 3.249274 4.348656 2.684635 3.238033 3.754071 2.222642 4.761407 0.000000 4.513405 6.383007 4.975946 4.121836 5.603621 4.495873 5.444092 2.925095 2.987487 4.275140 4.894680 6.660296 5.159730 2.149963 6.917265 6.467155 3.514810 1.095507 4.871967 5.044508 3.333401 2.584097 2.983331 5.115640 5.871626 4.491475 7.660158 7.484586 7.078824 7.548868 7.304188 7.193835 0.000000 4.071831 7.161119 6.701798 2.766883 6.560131 5.749098 6.071722 3.569977 4.237430 4.468336 5.089654 7.809634 6.687008 2.125099 7.394625 7.874166 2.721120 1.096161 6.088563 5.802167 4.030913 4.190194 4.126608 5.401495 5.840368 4.491584 8.709829 8.138169 7.328640 7.947394 8.795743 7.855094 1.877528 0.000000 C14H16O4 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 0 232.1473999999999 AuxInfo=1/0/N:15,18,16,12,11,9,7,14,8,6,13,10,17,5,3,4,2,1/CRV:2.3,3.3,4.3,8.3,11.3,13.3,15.1,16.1/rA:34OOO1O1CCCCCCCC3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;;s6s8;s1s8;s7s10;s5;s3s6;s8;s7;s12s13;s1s4s14;s14;s6;s7;s8;s9;s9;s10;s11;s11;s12;s15;s15;s15;s16;s2;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7326722 0.3069319 0.2426798 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 50512 LenC2= 9117 LenP2D= 30594. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 9.80D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 207 207 207 207 207 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -842.514175831169 -842.621000815021 -0.106824983852 -842.671196388627 -0.050195573606 -842.207121257208 0.464075131419 -842.849101232299 -0.641979975091 -842.876566985976 -0.027465753677 -842.880579674762 -0.004012688786 -842.880752752580 -0.000173077818 -842.880763762719 -0.000011010139 -842.880774050019 -0.000010287300 -842.881097320598 -0.000323270579 -842.881097524901 -0.000000204303 -842.881097592490 -0.000000067588 -842.881097776292 -0.000000183803 -842.881097810280 -0.000000033988 -842.881097811357 -0.000000001076 -842.881097811603 -0.000000000246 -842.881097811630 -0.000000000027 -842.881097811620 0.000000000010 -842.881097812 19 8.388686685688e+02 -4.707776504842e+03 1.655767361782e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882369. IVT= 156346 IEndB= 156346 NGot= 402653184 MDV= 147602508 LenX= 147602508 LenY= 147557123 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= 22578 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736056. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.64D-15 1.00D-09 XBig12= 3.58D+02 1.17D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.64D-15 1.00D-09 XBig12= 1.42D+02 2.52D+00. 102 vectors produced by pass 2 Test12= 9.64D-15 1.00D-09 XBig12= 5.24D-01 6.35D-02. 102 vectors produced by pass 3 Test12= 9.64D-15 1.00D-09 XBig12= 3.80D-04 1.45D-03. 72 vectors produced by pass 4 Test12= 9.64D-15 1.00D-09 XBig12= 3.99D-08 1.36D-05. 8 vectors produced by pass 5 Test12= 9.64D-15 1.00D-09 XBig12= 2.36D-12 1.19D-07. 2 vectors produced by pass 6 Test12= 9.64D-15 1.00D-09 XBig12= 1.34D-15 3.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 490 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.977 4.167 172.951 -3.448 -10.226 107.022 280.495 1.639 363.028 -11.384 -47.737 203.107 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2644.200S Sat Sep 2 04:31:11 2017 -18.80148 -18.78974 -18.76997 -18.75811 -10.02498 -10.00146 -9.99375 -9.96777 -9.94925 -9.93883 -9.93817 -9.93689 -9.93342 -9.93133 -9.92101 -9.92024 -9.91702 -9.91518 -1.00064 -0.96461 -0.95658 -0.93660 -0.80485 -0.77081 -0.74775 -0.71782 -0.69158 -0.65398 -0.63716 -0.60814 -0.60313 -0.56516 -0.53126 -0.52061 -0.50971 -0.48729 -0.46918 -0.45472 -0.45111 -0.43894 -0.43141 -0.41630 -0.41216 -0.40238 -0.38779 -0.38305 -0.37776 -0.37375 -0.36977 -0.36696 -0.35829 -0.34838 -0.33718 -0.33422 -0.32978 -0.32659 -0.31619 -0.31060 -0.30535 -0.28861 -0.26850 -0.25358 -0.25097 -0.24463 -0.22483 -0.21577 -0.11256 -0.09192 -0.01786 0.01264 0.01550 0.04212 0.06616 0.07278 0.07592 0.08401 0.09746 0.10366 0.10640 0.11120 0.11367 0.11871 0.12364 0.12868 0.13000 0.13449 0.13892 0.14694 0.15127 0.15709 0.16724 0.17909 0.18509 0.19467 0.19764 0.20303 0.21573 0.21825 0.22135 0.23636 0.24212 0.25622 0.25801 0.26935 0.27022 0.27772 0.28543 0.29635 0.29840 0.30854 0.31690 0.32609 0.33423 0.33801 0.34387 0.34659 0.37059 0.37521 0.37790 0.38698 0.39049 0.39312 0.39798 0.41650 0.42236 0.43354 0.43601 0.44875 0.45288 0.46100 0.47435 0.48176 0.49290 0.50394 0.50916 0.51866 0.53522 0.54119 0.54495 0.57349 0.58281 0.59202 0.59805 0.64177 0.64451 0.66456 0.68973 0.72055 0.73786 0.75953 0.77150 0.78484 0.79596 0.80304 0.83349 0.84068 0.85732 0.85968 0.86649 0.88573 0.90422 0.91097 0.91999 0.93444 0.94552 0.96651 0.97171 0.98406 0.98855 1.01594 1.05593 1.06767 1.08664 1.09959 1.12837 1.13360 1.13593 1.15082 1.17074 1.18020 1.19600 1.21740 1.22954 1.24630 1.29836 1.32078 1.35549 1.49244 1.53970 1.58125 1.66921 1.68231 1.74782 1.77653 22.32091 22.40838 22.48516 22.50245 22.52728 22.55894 22.60522 22.60947 22.62800 22.67130 22.68056 22.68655 22.70495 22.71989 41.52004 41.53240 41.54207 41.55785 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 O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.232873 -0.460005 -0.185141 -0.202503 0.182621 -0.273058 -0.084482 -0.182426 -0.501339 -0.087751 -0.453473 -0.203227 0.083953 0.280566 -0.780465 -0.337854 0.066402 -0.684447 0.286547 0.239052 0.266459 0.251008 0.219248 0.281947 0.236988 0.224844 0.262511 0.237298 0.248555 0.198881 0.273246 0.337501 0.233438 0.257981 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 O O O O C C C C C C C C C C C C C C -0.232873 -0.122504 -0.185141 -0.202503 0.182621 0.013489 0.154570 0.084033 -0.031083 0.194196 0.008358 0.059284 0.083953 0.280566 -0.095731 -0.064608 0.066402 -0.193028 0.00000 -2.18137769e+00 -9.52585261e-01 -5.60406046e-01 1.81977042e+02 4.16656994e+00 1.72950946e+02 -3.44788512e+00 -1.02261137e+01 1.07021555e+02 -13.2983 -0.0010 -0.0004 -0.0004 3.9103 11.4896 38.2585 75.1663 80.4610 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.9253 75.1244 80.4316 112.0825 115.2418 160.5015 195.8709 211.0737 233.0742 257.3636 273.8996 283.6680 285.6061 300.3060 316.8203 342.4058 365.1154 389.2272 409.2230 463.2524 480.8556 537.0345 545.4435 562.5342 584.1895 609.4026 642.2377 666.7981 689.9872 704.3867 743.8945 758.4541 786.8243 808.5863 811.3327 871.9858 885.0449 915.9136 926.9971 928.8625 965.4169 979.1092 983.7269 986.2015 1004.0825 1031.1163 1043.0517 1054.8272 1069.5179 1084.8984 1097.0013 1122.5778 1150.0096 1164.5997 1178.9739 1199.1860 1215.1462 1220.3426 1242.0619 1265.7636 1272.7077 1282.2167 1299.6473 1302.9875 1312.2139 1317.3112 1340.1728 1352.8295 1358.7994 1370.0979 1397.6733 1420.7789 1470.1416 1473.3662 1484.8442 1491.9847 1593.2733 1636.2837 1675.1091 1686.4476 2952.8764 2966.8732 2981.3532 2986.3074 2990.8175 3002.0442 3043.0225 3056.4168 3060.2460 3082.8413 3098.1670 3111.4208 3149.3225 3192.2298 3206.6025 3543.6374 4.6346 4.2496 5.9540 4.8068 2.8476 6.0507 4.6362 5.8210 2.2225 1.3452 2.1762 1.9446 2.4057 3.7135 3.6449 3.7990 4.3598 3.9682 3.5618 3.5759 3.0865 3.6921 3.1040 2.8970 3.2815 4.3771 3.5761 3.1861 4.8076 4.4655 3.5058 3.6029 2.0631 2.1583 1.7865 3.3474 2.1581 2.2378 4.5218 2.7504 1.9390 1.6518 1.6510 1.3621 2.3074 3.5236 3.3029 1.7858 2.2302 1.9742 1.4207 2.1811 2.1835 3.0773 1.8776 1.6845 1.5533 1.4498 2.0664 1.4493 1.5522 1.2290 1.2522 1.4456 1.4699 1.6154 1.4920 1.6509 1.6095 1.3446 1.2028 1.1805 1.0707 1.0620 1.0821 1.0457 7.0160 11.5063 7.0804 11.0665 1.0820 1.0414 1.0758 1.0806 1.0669 1.0612 1.1005 1.1013 1.0947 1.0995 1.0616 1.0896 1.0893 1.1051 1.1154 1.0658 0.0039 0.0141 0.0227 0.0356 0.0223 0.0918 0.1048 0.1528 0.0711 0.0525 0.0962 0.0922 0.1156 0.1973 0.2156 0.2624 0.3424 0.3542 0.3514 0.4521 0.4205 0.6274 0.5441 0.5401 0.6598 0.9577 0.8691 0.8346 1.3485 1.3054 1.1430 1.2211 0.7525 0.8314 0.6929 1.4996 0.9960 1.1061 2.2894 1.3981 1.0648 0.9330 0.9413 0.7805 1.3706 2.2072 2.1172 1.1707 1.5030 1.3691 1.0073 1.6194 1.7014 2.4591 1.5377 1.4273 1.3513 1.2721 1.8783 1.3681 1.4814 1.1904 1.2462 1.4460 1.4912 1.6516 1.5788 1.7802 1.7509 1.4872 1.3844 1.4040 1.3634 1.3583 1.4056 1.3714 10.4936 18.1510 11.7057 18.5441 5.5588 5.4010 5.6339 5.6780 5.6226 5.6346 6.0044 6.0617 6.0405 6.1565 6.0036 6.2148 6.3652 6.6349 6.7575 7.8851 4.9527 3.6007 0.8245 1.9963 0.3602 0.8564 1.6039 2.6124 1.1349 41.2030 19.4934 81.3723 2.6289 7.3161 3.9146 13.2944 6.9885 6.7475 3.2704 3.9978 9.9452 4.1171 11.6830 3.7620 2.3436 5.0182 4.8363 2.0677 3.7930 2.3218 2.3327 2.5174 7.2679 15.7896 22.0411 0.5684 29.3014 11.8062 89.4975 89.3738 10.2254 17.9401 37.3119 0.3625 10.7341 160.9175 11.3047 1.6843 6.9181 10.1357 18.4145 19.1814 6.0728 53.8253 2.1040 8.0379 21.7453 3.1043 70.2174 14.3121 53.3772 2.3446 0.9478 10.4937 8.3677 1.6873 12.4890 10.8788 0.9131 1.2648 16.7254 29.0597 13.5656 1.3286 11.6791 14.0423 4.1087 228.6084 48.8110 263.1625 10.8177 24.5138 16.0241 1.2554 9.0961 12.6793 15.8238 12.3921 42.8718 28.8439 3.4094 7.1853 6.0435 7.6305 3.0094 4.9206 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.07 0.16 -0.06 -0.04 -0.05 -0.04 0.02 0.23 -0.01 -0.03 0.05 0.01 0.00 -0.05 0.00 -0.01 0.02 0.07 0.02 -0.01 0.01 0.04 -0.04 -0.02 0.03 0.00 -0.01 0.06 0.08 0.03 -0.04 0.11 0.02 0.00 -0.11 -0.01 0.01 0.09 -0.02 -0.04 -0.12 0.07 0.04 -0.11 0.01 0.01 -0.02 -0.01 0.00 0.03 -0.05 -0.14 -0.29 0.04 -0.06 0.02 0.16 0.05 0.00 0.07 0.11 -0.07 -0.04 0.03 0.02 -0.04 0.05 -0.01 -0.04 0.13 0.08 -0.04 -0.03 0.24 0.10 -0.16 0.13 0.04 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525.32 560.01 588.78 666.52 691.84 772.67 784.77 809.36 840.52 876.79 924.04 959.37 992.74 1013.45 1070.30 1091.24 1132.06 1163.37 1167.33 1254.59 1273.38 1317.79 1333.74 1336.42 1389.02 1408.72 1415.36 1418.92 1444.65 1483.54 1500.72 1517.66 1538.80 1560.92 1578.34 1615.14 1654.61 1675.60 1696.28 1725.36 1748.32 1755.80 1787.05 1821.15 1831.14 1844.82 1869.90 1874.71 1887.98 1895.31 1928.21 1946.42 1955.01 1971.26 2010.94 2044.18 2115.20 2119.84 2136.36 2146.63 2292.36 2354.24 2410.11 2426.42 4248.53 4268.66 4289.50 4296.62 4303.11 4319.27 4378.23 4397.50 4403.01 4435.52 4457.57 4476.63 4531.17 4592.90 4613.58 5098.50 0.271990 0.288109 0.289053 0.229262 -842.609108 -842.592989 -842.592045 -842.651836 180.791 64.723 125.842 0.000 0.000 0.000 0.889 2.981 42.427 0.889 2.981 33.043 179.014 58.761 50.372 1 0.594 1.982 5.365 2 0.599 1.966 4.014 3 0.600 1.962 3.880 4 0.607 1.939 3.233 5 0.608 1.937 3.179 6 0.622 1.891 2.544 7 0.636 1.846 2.172 8 0.643 1.824 2.034 9 0.654 1.790 1.855 10 0.667 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