Gaussian 09 GINC-KIMIK2020 CBGUSER 000146954 EM64L-G09RevD.01 20-Jul-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 401.7572999999998 0 1 AuxInfo=1/0/N:26,22,23,20,21,18,19,16,17,12,13,25,24,11,15,14,1,10,7,8,5,6,9,4,3,2/E:(2,3)(4,5)(6,7)(8,9)(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3,19.1,20.1,21.1,22.1/rA:42ClSSOO1O1O1O1ONCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3;s3;;s2s3;s4;s10s11;s4s11;s2;s3;s14;s14;s15;s15;s16;s17;s18;s19;s9s20s21;s1s22s23;s9;s11;s12;s12;s13;s13;s16;s17;s18;s19;s20;s21;s22;s23;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21338.inp" -scrdir="/scratch/" chk=000146954.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000146954 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 35 32 32 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 2 2 3 3 3 3 4 4 9 9 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 26 26 26 25 5 6 10 14 7 8 10 15 11 13 24 26 12 12 13 27 28 29 30 31 16 17 18 19 20 32 21 33 22 34 23 35 24 36 24 37 25 38 25 39 40 41 42 1.7209 1.4506 1.4513 1.7417 1.7703 1.4509 1.4504 1.743 1.7684 1.4286 1.4333 1.361 1.4268 1.4943 1.4922 1.4953 1.0813 1.0947 1.0957 1.0823 1.0823 1.3829 1.3828 1.3836 1.3838 1.3949 1.0851 1.3949 1.0854 1.3948 1.0852 1.3949 1.086 1.3947 1.0846 1.395 1.0865 1.3949 1.087 1.3947 1.087 1.0953 1.0949 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 5 5 5 6 6 10 7 7 7 8 8 10 24 2 2 3 4 4 12 12 13 10 10 10 11 11 28 4 4 11 11 30 2 2 16 3 3 18 14 14 20 14 14 21 15 15 22 15 15 23 16 16 24 17 17 24 18 18 25 19 19 25 9 9 20 1 1 22 9 9 9 40 40 41 2 2 2 2 2 2 3 3 3 3 3 3 9 10 10 10 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 6 10 14 10 14 14 8 10 15 10 15 15 26 3 12 12 12 27 13 27 27 11 28 29 28 29 29 30 31 30 31 31 16 17 17 18 19 19 20 32 32 21 33 33 22 34 34 23 35 35 24 36 36 24 37 37 25 38 38 25 39 39 20 21 21 22 23 23 40 41 42 41 42 42 119.3385 109.9077 107.2269 109.5005 107.503 101.8846 120.3143 108.7573 108.0963 110.4179 105.7801 101.8243 117.068 120.3935 115.5137 115.1061 114.214 118.8429 120.8275 114.9387 117.6642 110.7939 110.6356 110.2125 108.2596 111.9275 104.8427 117.5632 117.4426 118.8544 118.1974 114.8832 119.1192 119.146 121.7348 119.1935 119.19 121.6165 119.134 122.0808 118.784 119.1404 121.9901 118.8691 119.1905 122.2006 118.6089 119.1895 121.4354 119.3751 119.9967 116.1655 123.8376 119.9906 119.6829 120.3264 120.0037 119.2061 120.7902 120.0049 119.1877 120.8074 120.0035 119.9929 120.0035 120.0015 120.0036 119.9949 111.5497 107.1659 111.551 106.97 112.2799 106.9697 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 14 14 5 5 6 6 10 10 7 7 8 8 15 15 7 7 8 8 10 10 26 26 24 24 24 2 2 2 3 3 3 4 4 4 13 13 13 27 27 27 12 12 27 27 2 2 17 17 2 2 16 16 3 3 19 19 3 3 18 18 14 14 32 32 14 14 33 33 15 15 34 34 15 15 35 35 16 16 36 36 17 17 37 37 18 18 38 38 19 19 39 39 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 10 10 10 10 10 10 14 14 14 14 14 14 10 10 10 10 10 10 15 15 15 15 15 15 24 24 26 26 26 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 3 12 3 12 3 12 16 17 16 17 16 17 2 12 2 12 2 12 18 19 18 19 18 19 20 21 40 41 42 11 28 29 11 28 29 10 28 29 10 28 29 10 28 29 30 31 30 31 20 32 20 32 21 33 21 33 22 34 22 34 23 35 23 35 24 36 24 36 24 37 24 37 25 38 25 38 25 39 25 39 9 21 9 21 9 20 9 20 1 23 1 23 1 22 1 22 57.8688 -156.544 -169.2042 -23.6169 -55.5902 89.9971 -25.4282 154.5597 -154.8975 25.0904 90.0116 -90.0005 91.745 -53.974 -42.2986 171.9824 -154.2859 59.9951 -5.5448 174.4658 124.5573 -55.4321 -120.0036 60.007 0.0031 -179.9541 63.2435 -179.9855 -63.2142 88.7437 -151.1811 -35.6918 -123.8273 -3.752 111.7372 -113.0187 125.4974 10.4351 -179.7025 58.8136 -56.2487 29.3968 -92.0871 152.8506 -5.0286 -152.2228 145.1104 -2.0837 -179.995 0.4229 0.0175 -179.5646 -179.9948 0.2264 -0.0073 -179.786 179.9994 -0.0982 -0.0114 179.891 -179.9971 0.0225 0.0138 -179.9666 -0.0149 -179.9285 179.5811 -0.3325 -0.0054 -179.9448 179.7803 -0.1591 0.0056 179.9926 -179.9003 0.0868 -0.0103 179.9839 179.9705 -0.0353 -179.9546 0.0026 -0.048 179.9092 179.9649 0.0077 -0.0961 179.9467 -179.9948 -0.0024 0.0184 -179.9893 179.9972 0.0048 0.003 -179.9893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 224 252 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 42 42 42 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= 20100 NPrTT= 100272 LenC2= 16313 LenP2D= 48652. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 5.46D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00186 0.00275 0.00514 0.00756 0.00869 0.01331 0.01581 0.01745 0.01836 0.02139 0.02156 0.02157 0.02157 0.02158 0.02158 0.02165 0.02173 0.02184 0.02185 0.02192 0.02215 0.02237 0.02250 0.02277 0.02288 0.02351 0.02480 0.02937 0.03245 0.04458 0.05008 0.05851 0.08292 0.09113 0.09293 0.09793 0.09870 0.10133 0.10746 0.11856 0.12089 0.13028 0.13315 0.14743 0.15398 0.15839 0.15873 0.15975 0.15996 0.15999 0.16001 0.16006 0.16012 0.16018 0.16031 0.16056 0.16075 0.16336 0.16670 0.17890 0.18059 0.19682 0.20007 0.20913 0.21988 0.22036 0.22545 0.23059 0.23385 0.24087 0.24548 0.25005 0.25045 0.25631 0.26145 0.27846 0.28516 0.28844 0.30280 0.32995 0.33429 0.33522 0.34123 0.34209 0.34216 0.34243 0.34499 0.34695 0.34836 0.34935 0.35168 0.35176 0.35244 0.35345 0.35355 0.35388 0.35512 0.35725 0.35752 0.36056 0.37096 0.39904 0.41580 0.42627 0.42650 0.43047 0.43455 0.46360 0.46453 0.46494 0.46788 0.47695 0.47916 0.48300 0.50329 0.54384 0.57965 0.91689 0.93604 0.95825 RFO step: Lambda=-4.17399688D-08. 1 2 3 0.00207678 0.00000155 0.00000000 0.00000090 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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 3.43295 3.06536 3.07678 3.82373 3.54683 3.08855 3.07505 3.72950 3.55510 2.84133 2.85153 2.62997 2.77758 2.83134 2.87888 2.83485 2.06991 2.09733 2.09488 2.07494 2.07183 2.65283 2.66710 2.65326 2.65451 2.66441 2.06471 2.65244 2.06786 2.66983 2.06807 2.66923 2.07304 2.68574 2.06541 2.68729 2.06621 2.66463 2.06581 2.66677 2.06582 2.09062 2.07685 2.09048 2.13171 1.80737 1.92078 1.75213 1.85916 1.99091 2.07595 1.86280 1.88989 1.94800 1.92471 1.72971 2.06274 1.95596 1.91691 1.93006 2.03732 1.99516 2.08187 2.01828 2.07328 1.93253 1.97734 1.83482 1.90594 1.89615 1.91462 2.00031 2.01211 2.08269 2.08299 2.02278 2.08437 2.04131 2.15674 2.04068 2.07118 2.17100 2.06081 2.10898 2.11334 2.05855 2.10569 2.11839 2.05514 2.10886 2.11919 2.04951 2.11910 2.11418 2.08986 2.07586 2.11742 2.09405 2.11651 2.07257 2.07344 2.10401 2.10573 2.07866 2.09910 2.10538 2.17089 2.00598 2.10630 2.07170 2.07291 2.13857 1.93852 1.83095 1.93856 1.91672 1.92003 1.91727 0.97021 3.12277 -3.09802 -0.94546 -1.11727 1.03529 -0.52843 2.57261 -2.87316 0.22788 1.49387 -1.68827 2.52017 0.37503 0.22504 -1.92009 -1.80250 2.33555 -0.12017 3.04779 2.17867 -0.93654 -2.05923 1.10874 -0.00517 -3.14135 1.07556 -3.13782 -1.06734 2.67104 -1.46404 0.62639 -1.44446 0.70364 2.79407 -1.40071 2.69358 0.60587 -2.61036 1.48393 -0.60378 1.02278 -1.16612 3.02936 0.04862 -2.62088 2.68324 0.01374 3.09927 -0.05279 0.00105 3.13218 -3.10531 0.00092 -0.00611 3.10012 -3.10370 0.03516 0.00985 -3.13447 3.10541 -0.06591 -0.00768 3.10418 0.00767 3.13942 -3.12343 0.00832 0.00234 3.13363 -3.10361 0.02768 -0.00349 3.13883 3.14084 -0.00001 -0.00074 3.13189 -3.11269 0.01994 3.13591 -0.01138 0.00440 3.14029 -3.14054 0.00624 0.01109 -3.12531 -3.14155 -0.00454 -0.00069 3.13631 -3.13945 0.00674 0.01114 -3.12586 0.00000 0.00006 -0.00007 0.00000 -0.00003 -0.00004 -0.00001 0.00001 0.00004 -0.00001 0.00002 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00003 0.00000 -0.00004 -0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 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 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 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0.00000 -0.00005 -0.00002 0.00005 -0.00002 0.00005 -0.00005 -0.00004 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00006 0.00005 0.00004 0.00006 -0.00003 0.00000 -0.00004 0.00009 -0.00005 0.00008 0.00004 -0.00007 0.00005 -0.00007 -0.00003 -0.00001 -0.00002 0.00001 0.00000 -0.00002 -0.00002 -0.00005 0.00000 0.00009 -0.00010 -0.00062 -0.00006 -0.00013 0.00001 0.00052 0.00016 -0.00006 0.00005 -0.00002 0.00001 0.00018 0.00000 -0.00002 -0.00002 -0.00005 -0.00003 0.00001 -0.00001 -0.00001 0.00005 0.00006 -0.00005 0.00002 0.00002 -0.00003 0.00001 -0.00004 0.00000 0.00005 0.00002 0.00000 0.00000 0.00002 0.00000 0.00004 0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00001 0.00010 0.00036 0.00003 -0.00044 -0.00019 -0.00042 -0.00009 0.00041 0.00023 0.00008 -0.00001 0.00015 0.00008 -0.00012 -0.00005 0.00009 -0.00004 -0.00001 0.00001 -0.00010 -0.00006 0.00015 0.00019 -0.00009 -0.00010 -0.00010 -0.00004 0.00005 0.00009 -0.00002 0.00015 -0.00007 -0.00007 -0.00015 0.00013 0.00002 0.00004 0.00004 -0.00009 0.00004 -0.00004 0.00000 -0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00003 0.00001 -0.00002 0.00000 0.00001 0.00002 -0.00003 0.00001 -0.00005 0.00004 0.00003 0.00000 -0.00003 -0.00002 0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00138 -0.00137 -0.00131 -0.00130 -0.00125 -0.00124 -0.00082 -0.00070 -0.00082 -0.00070 -0.00105 -0.00093 0.00080 0.00068 0.00108 0.00095 0.00062 0.00049 -0.00055 -0.00044 -0.00068 -0.00058 -0.00010 0.00001 0.00027 0.00016 -0.00018 -0.00019 -0.00019 -0.00045 -0.00033 -0.00039 -0.00028 -0.00016 -0.00021 -0.00131 -0.00129 -0.00124 -0.00132 -0.00130 -0.00125 -0.00124 -0.00122 -0.00117 0.00013 -0.00014 0.00004 -0.00023 0.00013 0.00001 -0.00001 -0.00012 -0.00009 -0.00011 0.00005 0.00003 0.00009 0.00015 -0.00003 0.00004 -0.00010 -0.00014 0.00001 -0.00002 -0.00006 -0.00002 0.00005 0.00010 -0.00002 -0.00002 0.00000 0.00000 0.00004 0.00003 -0.00002 -0.00003 -0.00001 0.00003 0.00002 0.00006 -0.00002 0.00009 -0.00007 0.00004 0.00006 -0.00005 0.00006 -0.00005 -0.00005 -0.00004 -0.00005 -0.00004 0.00004 0.00003 0.00000 -0.00001 3.43295 3.06544 3.07667 3.82311 3.54677 3.08843 3.07506 3.73001 3.55526 2.84127 2.85158 2.62995 2.77759 2.83152 2.87889 2.83484 2.06989 2.09729 2.09486 2.07495 2.07182 2.65282 2.66715 2.65332 2.65447 2.66443 2.06473 2.65241 2.06787 2.66979 2.06807 2.66928 2.07305 2.68574 2.06541 2.68730 2.06621 2.66468 2.06582 2.66673 2.06582 2.09063 2.07685 2.09048 2.13163 1.80736 1.92088 1.75249 1.85919 1.99046 2.07577 1.86238 1.88980 1.94840 1.92494 1.72980 2.06274 1.95611 1.91699 1.92994 2.03726 1.99525 2.08183 2.01827 2.07329 1.93243 1.97728 1.83497 1.90613 1.89607 1.91452 2.00021 2.01207 2.08275 2.08308 2.02276 2.08452 2.04123 2.15667 2.04052 2.07132 2.17101 2.06086 2.10902 2.11325 2.05859 2.10565 2.11839 2.05512 2.10884 2.11922 2.04950 2.11910 2.11420 2.08986 2.07583 2.11745 2.09407 2.11650 2.07258 2.07346 2.10403 2.10570 2.07867 2.09906 2.10542 2.17092 2.00598 2.10628 2.07168 2.07293 2.13856 1.93850 1.83094 1.93857 1.91673 1.92004 1.91727 0.96883 3.12140 -3.09933 -0.94676 -1.11852 1.03405 -0.52925 2.57191 -2.87398 0.22719 1.49282 -1.68920 2.52097 0.37571 0.22612 -1.91915 -1.80188 2.33604 -0.12072 3.04735 2.17799 -0.93712 -2.05933 1.10875 -0.00489 -3.14119 1.07537 -3.13801 -1.06753 2.67059 -1.46437 0.62600 -1.44475 0.70348 2.79385 -1.40202 2.69228 0.60463 -2.61168 1.48262 -0.60503 1.02154 -1.16734 3.02819 0.04875 -2.62102 2.68328 0.01351 3.09939 -0.05279 0.00105 3.13205 -3.10540 0.00081 -0.00606 3.10015 -3.10361 0.03531 0.00982 -3.13443 3.10531 -0.06605 -0.00767 3.10416 0.00761 3.13941 -3.12337 0.00843 0.00232 3.13361 -3.10361 0.02768 -0.00346 3.13887 3.14082 -0.00004 -0.00075 3.13192 -3.11267 0.02001 3.13589 -0.01129 0.00433 3.14034 -3.14049 0.00619 0.01115 -3.12536 3.14159 -0.00459 -0.00074 3.13628 -3.13941 0.00677 0.01114 -3.12587 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000010 0.007698 0.002077 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.683869e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 2 2 3 3 3 3 4 4 9 9 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 26 26 26 25 5 6 10 14 7 8 10 15 11 13 24 26 12 12 13 27 28 29 30 31 16 17 18 19 20 32 21 33 22 34 23 35 24 36 24 37 25 38 25 39 40 41 42 1.8166 1.6221 1.6282 2.0234 1.8769 1.6344 1.6272 1.9736 1.8813 1.5036 1.509 1.3917 1.4698 1.4983 1.5234 1.5001 1.0953 1.1099 1.1086 1.098 1.0964 1.4038 1.4114 1.404 1.4047 1.4099 1.0926 1.4036 1.0943 1.4128 1.0944 1.4125 1.097 1.4212 1.093 1.4221 1.0934 1.4101 1.0932 1.4112 1.0932 1.1063 1.099 1.1062 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 5 5 5 6 6 10 7 7 7 8 8 10 24 2 2 3 4 4 12 12 13 10 10 10 11 11 28 4 4 11 11 30 2 2 16 3 3 18 14 14 20 14 14 21 15 15 22 15 15 23 16 16 24 17 17 24 18 18 25 19 19 25 9 9 20 1 1 22 9 9 9 40 40 41 2 2 2 2 2 2 3 3 3 3 3 3 9 10 10 10 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 6 10 14 10 14 14 8 10 15 10 15 15 26 3 12 12 12 27 13 27 27 11 28 29 28 29 29 30 31 30 31 31 16 17 17 18 19 19 20 32 32 21 33 33 22 34 34 23 35 35 24 36 36 24 37 37 25 38 38 25 39 39 20 21 21 22 23 23 40 41 42 41 42 42 122.1379 103.5549 110.0528 100.3897 106.5223 114.0705 118.9434 106.7307 108.2826 111.6119 110.278 99.1052 118.1865 112.0682 109.8306 110.5842 116.7296 114.3143 119.2825 115.6387 118.7902 110.7257 113.2933 105.1276 109.2021 108.6415 109.6994 114.6094 115.2854 119.3296 119.3464 115.8969 119.4256 116.9583 123.5722 116.9222 118.67 124.3889 118.0758 120.8359 121.0855 117.9462 120.6472 121.3747 117.7508 120.8286 121.4204 117.4282 121.4155 121.1339 119.74 118.9382 121.3193 119.9804 121.2673 118.7498 118.7995 120.5509 120.6496 119.0987 120.2698 120.6294 124.383 114.934 120.6823 118.6996 118.7687 122.5311 111.0689 104.9057 111.0712 109.8202 110.0097 109.8513 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 6 14 14 5 5 6 6 10 10 7 7 8 8 15 15 7 7 8 8 10 10 26 26 24 24 24 2 2 2 3 3 3 4 4 4 13 13 13 27 27 27 12 12 27 27 2 2 17 17 2 2 16 16 3 3 19 19 3 3 18 18 14 14 32 32 14 14 33 33 15 15 34 34 15 15 35 35 16 16 36 36 17 17 37 37 18 18 38 38 19 19 39 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 10 10 10 10 10 10 14 14 14 14 14 14 10 10 10 10 10 10 15 15 15 15 15 15 24 24 26 26 26 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 3 12 3 12 3 12 16 17 16 17 16 17 2 12 2 12 2 12 18 19 18 19 18 19 20 21 40 41 42 11 28 29 11 28 29 10 28 29 10 28 29 10 28 29 30 31 30 31 20 32 20 32 21 33 21 33 22 34 22 34 23 35 23 35 24 36 24 36 24 37 24 37 25 38 25 38 25 39 25 39 9 21 9 21 9 20 9 20 1 23 1 23 1 22 1 55.5892 178.9215 -177.5032 -54.1709 -64.0146 59.3177 -30.2767 147.3999 -164.62 13.0567 85.5925 -96.7308 144.3951 21.4879 12.894 -110.0133 -103.2758 133.817 -6.8854 174.6258 124.8289 -53.66 -117.9853 63.5259 -0.2961 -179.9864 61.6248 -179.7838 -61.1543 153.0393 -83.8834 35.8893 -82.7617 40.3156 160.0883 -80.2546 154.3307 34.7139 -149.5626 85.0227 -34.5941 58.6009 -66.8138 173.5694 2.7857 -150.1652 153.7382 0.7873 177.5749 -3.0249 0.0604 179.4606 -177.9211 0.0525 -0.3499 177.6238 -177.8289 2.0147 0.5644 -179.592 177.9271 -3.7765 -0.4402 177.8562 0.4395 179.8755 -178.9592 0.4769 0.1341 179.5438 -177.824 1.5857 -0.2002 179.8419 179.9571 -0.0008 -0.0424 179.4442 -178.3438 1.1427 179.6743 -0.6522 0.252 179.9255 -179.9399 0.3573 0.6356 -179.0672 180.0026 -0.2603 -0.0396 179.6975 -179.877 0.3861 0.6383 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 401.7572999999998 AuxInfo=1/0/N:26,22,23,20,21,18,19,16,17,12,13,25,24,11,15,14,1,10,7,8,5,6,9,4,3,2/E:(2,3)(4,5)(6,7)(8,9)(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3,19.1,20.1,21.1,22.1/rA:42ClSSOO1O1O1O1ONCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3;s3;;s2s3;s4;s10s11;s4s11;s2;s3;s14;s14;s15;s15;s16;s17;s18;s19;s9s20s21;s1s22s23;s9;s11;s12;s12;s13;s13;s16;s17;s18;s19;s20;s21;s22;s23;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.461240 0.000000 6.256506 3.023796 0.000000 7.614768 3.883813 5.016183 0.000000 8.703856 1.450636 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0.22331 0.51372 0.21787 0.51337 0.21520 0.51595 0.25510 0.51565 0.22923 0.51579 0.25241 1.7592 3.9597 4.5741 6.3005 -141.1604 -184.7084 -177.8927 -16.9894 1.7295 -5.7973 26.7601 -16.7879 -9.9722 -16.9894 1.7295 -5.7973 -206.4598 79.0381 64.4189 -68.6154 61.3630 -13.5187 -2.3848 -12.7291 40.1817 25.9223 -11662.0951 -3507.1042 -1382.8377 -790.7000 -73.8667 -326.7481 -30.6290 -92.2197 -66.0369 -2221.6253 -2189.8114 -724.3086 -16.5111 3.1721 -45.0727 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 401.7572999999998 AuxInfo=1/0/N:26,22,23,20,21,18,19,16,17,12,13,25,24,11,15,14,1,10,7,8,5,6,9,4,3,2/E:(2,3)(4,5)(6,7)(8,9)(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3,19.1,20.1,21.1,22.1/rA:42ClSSOO1O1O1O1ONCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3;s3;;s2s3;s4;s10s11;s4s11;s2;s3;s14;s14;s15;s15;s16;s17;s18;s19;s9s20s21;s1s22s23;s9;s11;s12;s12;s13;s13;s16;s17;s18;s19;s20;s21;s22;s23;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.026580 0.000000 6.442893 3.315107 0.000000 8.015429 4.741328 4.604166 0.000000 7.087997 1.622117 3.530404 5.741971 0.000000 8.844823 1.628161 4.595332 4.365903 2.844653 0.000000 7.113627 4.583269 1.634393 4.488427 5.094842 5.627436 0.000000 7.154461 3.374037 1.627246 6.031369 3.300136 4.933972 2.809507 0.000000 13.246701 6.038828 7.332254 9.507791 6.792145 6.631226 7.870854 6.319966 0.000000 7.076791 2.023431 1.973565 3.253090 2.874736 2.816637 2.902295 2.984724 7.148234 0.000000 8.005825 4.231706 3.498606 1.503568 5.313618 4.288448 3.150247 4.895919 8.479491 2.486213 0.000000 8.243545 2.897592 2.866884 2.577230 4.170938 3.145022 3.026129 3.913630 7.052958 1.498278 1.523439 0.000000 9.199353 5.288484 4.978643 1.508966 6.526341 4.946641 4.481290 6.313742 9.127010 3.821926 1.500139 2.609005 0.000000 9.504778 1.876900 3.999914 5.980445 2.870869 2.812789 5.034656 3.455385 4.164233 3.273370 5.169233 3.651018 6.110291 0.000000 4.562513 4.213866 1.881276 4.982065 3.834823 5.366927 2.852991 2.882546 8.981279 2.934152 4.308164 4.105459 5.774545 5.379493 0.000000 9.533552 2.842957 4.069496 7.009590 3.217252 4.097631 5.141542 2.988117 3.752118 4.008213 6.038019 4.568805 7.122315 1.403818 5.442203 0.000000 10.730773 2.813632 5.084163 6.201650 4.071516 3.012022 5.859923 4.709652 3.672116 4.087738 5.475303 3.993020 6.106057 1.411370 6.563447 2.480715 0.000000 4.098447 5.507917 2.811136 5.251987 5.225928 6.542276 3.049131 3.946149 10.110228 3.957157 4.627892 4.839696 5.992520 6.645470 1.404045 6.701470 7.762009 0.000000 4.101835 4.062438 2.836917 5.591003 3.200819 5.185780 4.141024 3.368759 9.182342 3.376053 5.165803 4.783148 6.587093 5.412157 1.404709 5.467365 6.673223 2.484443 0.000000 10.833469 4.149816 5.217515 8.112453 4.589258 5.204966 6.061599 4.027062 2.488128 5.266164 7.062361 5.593653 8.032520 2.412827 6.703978 1.409946 2.848679 7.897140 6.804621 0.000000 11.890436 4.124168 6.032082 7.420149 5.217187 4.399662 6.671498 5.417899 2.372296 5.319090 6.581112 5.127610 7.142168 2.412229 7.631946 2.846331 1.403608 8.804246 7.796909 2.470777 0.000000 2.783644 6.494036 4.130136 6.099687 5.974205 7.449315 4.455774 5.122280 11.355477 5.088973 5.738434 6.053906 7.014933 7.781760 2.411362 7.826793 8.941310 1.412813 2.856757 9.064393 10.031764 0.000000 2.785545 5.326167 4.145096 6.389111 4.321403 6.293877 5.258227 4.692272 10.540574 4.650138 6.175446 6.006037 7.523986 6.761848 2.407550 6.803444 8.016635 2.849973 1.412496 8.133528 9.162789 2.473839 0.000000 11.937754 4.651677 6.086469 8.287340 5.427289 5.323284 6.757852 5.133380 1.391720 5.811334 7.294144 5.823737 8.034941 2.775681 7.691881 2.448660 2.446868 8.863159 7.853444 1.421233 1.422051 10.086515 9.214685 0.000000 1.816637 6.391831 4.626419 6.598814 5.577359 7.318326 5.357679 5.397378 11.521582 5.345646 6.400220 6.527867 7.694364 7.804347 2.745878 7.842991 9.025866 2.429762 2.434208 9.140631 10.163467 1.410063 1.411194 10.214948 0.000000 13.593517 6.935043 7.843909 10.560151 7.448366 7.747574 8.377976 6.619791 1.469832 7.983998 9.437998 8.027917 10.205534 5.086109 9.434227 4.300409 4.900225 10.527325 9.627950 2.891194 3.727500 11.740952 10.944849 2.455552 11.902744 0.000000 7.432446 4.770559 3.182589 2.194702 5.631516 5.105233 2.496225 4.710714 8.951312 2.808167 1.095347 2.228165 2.243416 5.697069 3.816752 6.364710 6.176664 3.860140 4.882334 7.397201 7.228053 4.991105 5.811539 7.776553 5.834935 9.782240 0.000000 8.883082 3.336463 2.915962 3.466561 4.639619 3.800463 2.768618 3.707611 6.386008 2.189009 2.159831 1.109860 3.073862 3.516139 4.508326 4.258661 3.766470 5.200590 5.325322 5.082708 4.671094 6.526173 6.623118 5.252467 7.112544 7.310786 2.615288 0.000000 8.902048 2.754730 3.799247 2.666634 4.226884 2.443677 4.124832 4.654109 6.900588 2.083426 2.151612 1.108565 2.715267 3.504688 4.945217 4.674297 3.546185 5.775273 5.402742 5.652865 4.758325 6.908041 6.598104 5.681641 7.241062 8.019586 3.109771 1.813883 0.000000 10.066746 5.265730 5.519122 2.205119 6.664125 4.693082 5.147700 6.681061 8.677162 4.156821 2.251606 2.808343 1.098013 5.900835 6.494711 7.022405 5.652660 6.873466 7.209599 7.829454 6.625741 7.935984 8.224610 7.648578 8.531025 9.852419 3.172985 3.168360 2.524368 0.000000 9.513817 6.320114 5.619572 2.211843 7.501161 6.037292 4.857057 7.023790 9.971748 4.722107 2.250450 3.553153 1.096364 7.108985 6.316129 8.051358 7.110010 6.304507 7.242767 8.923860 8.079710 7.269643 8.090506 8.930085 8.083890 11.012214 2.565015 3.870660 3.787769 1.859890 0.000000 8.688436 2.969577 3.616047 7.125662 2.840064 4.463231 4.856281 2.303019 4.662939 3.931600 6.148413 4.780055 7.385192 2.176438 4.765543 1.092599 3.464193 6.035455 4.704667 2.184604 3.938674 7.081337 5.991561 3.447452 7.035330 4.974513 6.322536 4.562040 5.059431 7.438562 8.278117 0.000000 10.867904 2.913386 5.439292 5.681913 4.343966 2.508251 6.149675 5.358494 4.554329 4.087815 5.170307 3.796011 5.594060 2.182640 6.818658 3.462991 1.094267 7.975250 6.917673 3.942172 2.183309 9.119507 8.212526 3.448697 9.198095 5.872231 6.016226 3.762105 3.077607 5.017518 6.627118 4.354203 0.000000 4.975637 5.923168 2.912006 5.160382 5.887891 6.926618 2.532338 4.145764 10.124128 4.177373 4.371261 4.754932 5.660819 6.889460 2.178046 6.949106 7.907867 1.094378 3.466060 8.046712 8.876986 2.192205 3.944020 8.937607 3.434606 10.539296 3.437990 4.960114 5.782658 6.589974 5.830415 6.371570 8.121233 0.000000 4.976477 3.286933 2.967529 5.735631 2.177800 4.469057 4.501596 3.150382 8.445505 3.154329 5.315651 4.648495 6.709120 4.630798 2.187020 4.700158 5.916467 3.472338 1.097004 6.064356 7.040159 3.953305 2.191092 7.102885 3.438656 8.921542 5.237652 5.187692 5.103832 7.181048 7.491725 3.960613 6.188930 4.361163 0.000000 11.059484 5.004461 5.653999 8.973524 5.197743 6.186092 6.471725 4.261732 2.783609 6.016065 7.857452 6.436065 8.899962 3.402341 7.059892 2.161905 3.941616 8.206107 7.152710 1.092969 3.467353 9.335456 8.428000 2.197586 9.406558 2.590587 8.080139 5.878958 6.606750 8.764564 9.748003 2.503023 5.034998 8.352711 6.453793 0.000000 12.865579 4.994690 6.966126 7.883904 6.178893 4.992668 7.484080 6.450186 2.552792 6.130666 7.118305 5.744655 7.477752 3.418854 8.592750 3.939250 2.181451 9.730702 8.788715 3.449901 1.093391 10.975284 10.151586 2.171051 11.136878 4.020800 7.840859 5.272906 5.252210 6.826351 8.384754 5.031739 2.540956 9.755742 8.040814 4.358027 0.000000 2.913845 7.509360 4.992803 6.626227 7.055165 8.415963 5.035456 6.030154 12.271294 5.988187 6.306821 6.810058 7.477784 8.773025 3.412608 8.815429 9.898345 2.182016 3.949823 10.018657 10.972643 1.093180 3.459802 11.026709 2.180584 12.637038 5.456907 7.247744 7.698477 8.466806 7.582501 8.080180 10.057355 2.539006 5.046393 10.267127 11.896841 0.000000 2.916250 5.662687 5.015149 7.084265 4.450938 6.543784 6.251583 5.381834 10.918474 5.320406 6.991793 6.731985 8.298528 7.130991 3.408135 7.168010 8.387906 3.943003 2.178739 8.498894 9.541223 3.459457 1.093186 9.591257 2.181394 11.312379 6.733142 7.399116 7.200160 8.933679 8.922129 6.343844 8.569684 5.037114 2.530811 8.780567 10.530405 4.355180 0.000000 13.391599 6.923838 7.982402 10.902676 7.216726 7.798392 8.699727 6.643294 2.133884 8.144940 9.832112 8.377104 10.691606 5.148239 9.432196 4.230293 5.137557 10.587149 9.476742 2.881272 4.100541 11.723113 10.734970 2.782446 11.763656 1.106311 10.167677 7.761227 8.361380 10.375823 11.547655 4.777604 6.140397 10.704204 8.707625 2.389951 4.517745 12.656549 11.008961 0.000000 14.684483 7.924963 8.865813 11.415561 8.499412 8.635642 9.315796 7.678137 2.049218 8.966743 10.296788 8.910753 10.973567 6.056931 10.493346 5.363534 5.708621 11.564676 10.714158 3.960349 4.420603 12.797775 12.037660 3.323530 12.986401 1.099020 10.666500 8.155529 8.857745 10.557996 11.753961 6.068953 6.603264 11.536362 10.009606 3.684757 4.470392 13.679477 12.408442 1.804519 0.000000 13.166155 6.932434 7.359482 10.344404 7.424914 7.898055 7.766269 6.111233 2.133853 7.738174 9.121643 7.779335 9.949954 5.141216 8.974030 4.223212 5.133877 9.977888 9.283481 2.878670 4.098599 11.210278 10.599263 2.779161 11.463838 1.106234 9.354837 6.982086 7.918370 9.689783 10.692353 4.765037 6.147891 9.919371 8.675978 2.387368 4.521949 12.056375 11.044204 1.812518 1.804800 0.000000 0.2568986 0.0835208 0.0741552 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= 289 289 289 289 289 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 20100 NPrTT= 100272 LenC2= 15819 LenP2D= 46467. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 6.87D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 285 285 285 285 285 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -2378.36356383324 -2377.89554947302 0.468014360227 -2378.92831988901 -1.032770415988 -2379.03956895634 -0.111249067333 -2379.34106533675 -0.301496380409 -2379.35871826270 -0.017652925955 -2379.36831067968 -0.009592416974 -2379.36989974489 -0.001589065217 -2379.37002128375 -0.000121538853 -2379.37003196310 -0.000010679350 -2379.37003483466 -0.000002871569 -2379.36985018000 0.000184654661 -2379.36985631101 -0.000006131007 -2379.36985517488 0.000001136124 -2379.36985650288 -0.000001327999 -2379.36985652840 -0.000000025515 -2379.36985653031 -0.000000001912 -2379.36985653083 -0.000000000520 -2379.36985653086 -0.000000000031 -2379.36985653084 0.000000000026 -2379.36985653 20 2.374742489601e+03 -1.163502941316e+04 3.867675704516e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 321994 IEndB= 321994 NGot= 939524096 MDV= 939318915 LenX= 939318915 LenY= 939218618 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 6.92115736e-01 1.55787308e+00 1.79959289e+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 40 41 42 17 16 16 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.041327324 0.003108603 0.005852691 -0.024190441 0.083289293 0.068988409 0.085512210 -0.079871932 0.008218637 -0.028523620 -0.052196488 -0.019583511 0.014725457 0.047286353 -0.165269849 0.000366516 -0.167876657 0.047382311 -0.082559743 0.067875797 0.145612839 -0.042526103 0.062589999 -0.160535251 -0.014716289 -0.011616440 0.025864253 0.034396952 -0.024815024 0.026932077 0.007954446 0.017709448 0.003971424 -0.001369966 0.014470278 -0.004392657 0.020652733 0.017369274 0.016166942 -0.011477683 0.010078221 0.007101436 0.022922259 -0.007274169 0.009808323 -0.003552117 0.012420064 -0.008305812 -0.007396142 -0.006331652 0.016832395 -0.000192930 0.007306848 0.014047957 0.004654502 -0.006328714 -0.012843804 0.012653405 0.004185886 -0.018392497 -0.001764198 -0.011755362 0.012426031 0.002865213 0.007303241 0.010067006 0.004773503 -0.006498733 -0.012090007 0.002051547 0.008146781 -0.008967510 -0.025671337 -0.001297599 -0.002613880 -0.015412644 0.015965056 0.002801135 0.003191160 -0.001141411 -0.011847664 0.000679216 0.012188732 0.000356328 -0.003727067 -0.007003379 0.002399446 -0.004951964 -0.000460407 0.011140946 0.009111483 -0.006163114 -0.001205486 0.004893161 -0.000503414 -0.005660516 0.002118033 -0.006892806 -0.000449123 -0.007151941 0.000958498 0.002547544 -0.003632147 -0.002562856 -0.004554473 -0.003985968 0.003973871 0.001115052 -0.003854729 -0.000116279 0.003933269 0.003287806 0.002253220 0.003355880 0.004334749 -0.001299584 -0.002498544 0.001332300 0.000805703 -0.008618941 -0.003278895 -0.001855108 0.005121764 0.006131947 0.004575962 -0.004214568 0.167876657 0.036395541 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2379.53120289033 -2379.53122982861 -0.000026938283 -2379.53122950813 0.000000320479 -2379.53122988358 -0.000000375445 -2379.53122994850 -0.000000064920 -2379.53123001979 -0.000000071292 -2379.53123002309 -0.000000003299 -2379.53123002345 -0.000000000364 -2379.53123002353 -0.000000000080 -2379.53123002353 0.000000000003 -2379.53123002 10 2.370953502256e+03 -1.130069535456e+04 3.704026520240e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 321994 IEndB= 321994 NGot= 939524096 MDV= 939318915 LenX= 939318915 LenY= 939218618 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.720494 -88.311471 -88.308903 -18.823283 -18.787302 -18.786489 -18.785670 -18.784856 -18.779425 -14.073580 -10.001310 -9.993723 -9.976844 -9.973060 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-0.046875 -0.037560 -0.029624 -0.022058 -0.011325 -0.001729 0.014187 0.020399 0.025795 0.037212 0.067605 0.072169 0.072857 0.085846 0.086888 0.097245 0.102539 0.110816 0.120171 0.122563 0.132207 0.136422 0.137697 0.143363 0.149085 0.156283 0.159285 0.162409 0.169202 0.177875 0.182442 0.189061 0.195296 0.202483 0.206786 0.210656 0.214903 0.232208 0.241487 0.252727 0.261986 0.269030 0.271933 0.274689 0.280919 0.284767 0.298929 0.299334 0.304645 0.306440 0.309986 0.316241 0.321433 0.326566 0.329449 0.333474 0.337914 0.342653 0.348160 0.353831 0.361650 0.361998 0.364627 0.367229 0.376406 0.380622 0.386165 0.387689 0.391464 0.394416 0.395966 0.398909 0.401496 0.407520 0.408985 0.423386 0.434770 0.440329 0.451900 0.458512 0.468588 0.481086 0.486185 0.494741 0.500997 0.530117 0.538257 0.563722 0.566930 0.578127 0.584899 0.591092 0.595952 0.600490 0.606116 0.610619 0.618906 0.637450 0.653131 0.655442 0.672820 0.674991 0.678623 0.686269 0.694223 0.700880 0.721869 0.733688 0.736681 0.742462 0.755889 0.761653 0.782106 0.787234 0.795049 0.799075 0.826120 0.829277 0.831971 0.840546 0.857109 0.866731 0.875657 0.885951 0.892036 0.904125 0.906200 0.920106 0.931316 0.950876 0.955170 0.960858 0.991579 0.997681 1.004486 1.006566 1.022498 1.032744 1.039557 1.058616 1.066903 1.072982 1.094362 1.102506 1.127117 1.142939 1.148215 1.174342 1.176927 1.221099 1.236338 1.258937 1.265800 1.323029 1.349200 1.365156 1.393749 1.420023 1.459276 1.518637 1.534147 1.593996 1.619618 1.757613 5.038368 5.064792 5.096261 5.111147 5.139133 5.198572 5.857958 5.890494 5.892523 7.308022 7.427325 8.787780 22.235864 22.240964 22.390760 22.480451 22.489652 22.500804 22.537007 22.540108 22.551633 22.591902 22.592369 22.615888 22.660386 22.682230 22.744952 22.747568 31.415605 41.398874 41.413282 41.438155 41.441302 41.472165 41.528463 191.542288 191.668548 217.687077 137.016876 121.098046 121.098119 29.116261 29.118550 29.118542 29.118476 29.118751 29.118390 22.048191 15.957216 15.956736 15.953472 15.958185 15.953384 15.957239 15.956442 15.957573 15.954680 15.954797 15.954924 15.954153 15.954300 15.954792 15.954467 15.954475 21.398108 18.406706 18.406785 20.478929 20.497546 20.497839 17.468800 17.474735 17.468001 17.476718 17.475048 17.477561 2.545569 2.553485 2.643767 2.308265 2.843748 2.864977 1.801749 1.959924 1.578062 2.331269 1.883106 1.750047 2.110772 1.678124 1.988372 1.924914 2.440378 2.303264 1.783596 1.509124 1.540038 1.728047 1.735383 1.591182 1.380346 1.603542 1.813820 1.559561 1.563345 1.972960 1.286241 1.515551 1.848227 1.192502 1.325988 1.545550 1.729690 1.748210 1.695923 1.729792 2.050783 1.508240 1.384948 1.752827 1.211486 1.087214 1.939590 1.334177 1.457154 1.441359 1.825042 1.741277 1.704541 2.021170 1.915721 2.392509 1.863620 2.165385 2.144311 1.751666 1.378588 2.062181 2.212785 1.872678 2.174647 2.213909 2.076037 1.996332 1.815660 2.288696 2.988073 2.929053 2.234967 2.314961 1.417735 1.433172 2.782994 2.449910 2.692936 2.796040 2.759090 2.844726 2.798588 2.057109 2.080024 2.175686 1.869397 1.555188 1.554638 1.509547 1.432814 1.333423 1.316623 1.421461 1.491568 1.480409 1.319133 1.432710 1.591822 1.450653 1.188592 1.592472 1.617537 1.414827 1.554570 1.452912 1.140984 1.227284 1.134990 1.450600 1.484524 1.108833 1.348713 1.443246 1.813384 1.430024 1.685089 1.549973 1.617785 1.757925 1.557349 1.903561 1.646842 1.608316 1.493572 1.436737 1.654469 1.702079 1.771101 1.853903 1.950242 1.555517 1.492722 1.885641 1.718981 1.872011 1.815682 1.879010 1.777555 1.981362 2.159201 1.842318 1.768476 1.825863 1.927902 1.865912 2.278470 1.891917 2.121481 1.855965 2.239927 1.857176 1.998353 2.056636 1.840120 2.093037 2.043589 2.133103 2.528264 2.175207 2.189414 2.329328 2.379968 2.573559 2.446060 2.729997 3.054489 2.991147 2.298501 2.631393 2.453873 2.437134 2.315003 2.297560 2.510380 2.481383 2.970832 2.569354 2.578236 2.617698 2.522558 2.613719 2.587828 2.657510 2.549644 2.689016 2.738790 2.738661 2.674663 2.810314 2.719387 2.796712 2.693922 2.821954 2.724752 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 0.74384 1.22401 0.97470 1.01027 1.09074 0.92831 1.78696 1.80172 1.79870 0.22844 0.22781 0.22747 0.72355 0.90566 0.87357 0.65204 0.95945 0.87115 0.74107 1.22732 0.97844 1.00478 1.14522 0.60135 1.79681 1.79617 1.79713 0.20962 0.20808 0.20977 0.69274 0.70168 0.69212 0.49396 0.26813 0.47471 0.74108 1.22730 0.97869 1.00440 1.14501 0.62476 1.79741 1.79634 1.79614 0.20907 0.21000 0.20868 0.70485 0.68092 0.69386 0.45061 0.48622 0.34384 1.13277 0.85890 0.98234 0.96254 1.23217 1.00865 1.05690 0.42065 0.28210 0.33664 1.13285 0.85891 0.97874 1.02082 1.18852 1.07040 1.00639 0.46923 0.41990 0.38016 1.13288 0.85886 0.98312 1.01550 1.23531 0.82636 1.19348 0.48815 0.28437 0.48729 1.13286 0.85889 0.98023 1.01636 1.21948 1.20405 0.83716 0.49830 0.48573 0.29351 1.13286 0.85892 0.97821 1.01996 1.05398 1.02637 1.18199 0.39654 0.39602 0.47571 1.13233 0.85935 0.94660 0.90060 1.08002 1.07092 1.27829 0.28384 0.24562 0.45734 1.16047 0.82966 0.90586 0.97919 0.96092 0.81014 0.90882 0.38329 0.22839 0.22485 1.17443 0.81405 0.76809 0.50305 0.87537 0.84216 0.84257 0.10674 0.00960 0.05116 1.17430 0.81417 0.73825 0.65352 0.90955 0.89118 0.84961 0.14419 0.14769 0.10548 1.17440 0.81425 0.76410 0.61239 0.89920 0.88773 0.80863 0.17551 0.10583 0.12212 1.17442 0.81393 0.74621 0.60716 0.77317 0.93332 0.87531 0.01488 -0.03447 0.22073 1.17445 0.81392 0.75453 0.55472 0.80315 0.85608 0.91291 -0.06162 0.24247 -0.06047 1.17440 0.81396 0.75983 0.55531 0.92764 0.92358 0.75457 0.05431 0.01648 0.19365 1.17439 0.81406 0.75640 0.53477 0.88874 0.96027 0.76257 -0.03166 0.16768 0.18466 1.17439 0.81406 0.75692 0.54767 0.88840 0.75514 0.96930 -0.05469 0.20965 0.20062 1.17440 0.81400 0.76094 0.55051 0.95569 0.74491 0.90878 0.14626 0.18839 -0.03936 1.17431 0.81413 0.74796 0.53664 0.89112 0.93641 0.81044 0.02818 0.15691 0.24998 1.17434 0.81411 0.75100 0.55080 0.91687 0.90807 0.80147 0.11176 0.07961 0.22962 1.17438 0.81410 0.75560 0.51967 0.93368 0.77831 0.90247 0.13358 0.22099 -0.05086 1.17439 0.81409 0.75643 0.52524 0.88604 0.77130 0.95512 -0.06530 0.21162 0.16967 1.17450 0.81403 0.78217 0.30705 0.77974 0.94854 0.79102 0.00405 -0.11982 0.17193 1.17453 0.81399 0.75636 0.63403 0.80404 0.80897 0.91285 -0.02605 0.23639 -0.01950 1.17435 0.81431 0.74932 0.69325 0.95624 0.70696 0.97181 0.21543 0.06567 0.19015 0.51222 0.21223 0.50357 0.24188 0.49931 0.22135 0.51301 0.27142 0.51289 0.25934 0.50252 0.19092 0.50616 0.20152 0.50533 0.20088 0.49760 0.16890 0.51312 0.22781 0.50904 0.22344 0.50936 0.22151 0.50881 0.21944 0.51098 0.25904 0.51206 0.23426 0.51092 0.25767 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl S S O O O O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.028396 0.960904 0.900822 -0.273677 -0.525910 -0.505319 -0.526567 -0.520560 -0.254919 -0.391606 0.012788 -0.427945 -0.364172 -0.124654 0.009873 -0.173733 -0.211890 -0.261465 -0.204531 -0.346099 -0.337645 -0.181939 -0.198605 0.346801 -0.095611 -0.537483 0.275550 0.254554 0.279339 0.215573 0.227771 0.306558 0.292322 0.293792 0.333502 0.259073 0.267522 0.269137 0.271755 0.229985 0.253686 0.231416 0.00000 -1.83074061e+00 1.10434116e+00 1.32474037e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6533 2.8070 3.3672 6.3929 -144.7785 -175.8524 -175.9567 -5.2691 2.0560 -13.7960 20.7507 -10.3232 -10.4275 -5.2691 2.0560 -13.7960 -380.8871 -43.4022 72.8717 -165.3411 101.8473 67.9524 -43.8066 -46.4013 61.4953 3.4726 -12705.8804 -3242.5839 -2230.0256 -1034.4589 760.2472 -531.2085 385.3437 540.4015 355.0023 -2540.5932 -2618.8727 -823.1569 281.5421 195.6282 -209.1547 0 -2379.53123 7.083E-9 1.913E-5 15.4276116,-7.675031,-7.7525806,-3.9174817,1.5286086,-10.2569626 C01 [X(C16H16Cl1N1O6S2)] -1.8307406 1.1043412 1.3247404 @ 0.000005323 0.000000419 0.000000692 -0.000049738 -0.000120889 0.000033138 -0.000040668 0.000025544 0.000014664 -0.000001682 0.000003721 -0.000011776 0.000022257 0.000036398 -0.000036900 0.000001268 0.000072173 -0.000004123 -0.000011467 -0.000010227 -0.000036849 0.000002701 0.000003927 0.000020286 0.000005923 -0.000008224 0.000002061 0.000014562 0.000018436 0.000008557 0.000014625 -0.000005966 -0.000023726 -0.000011814 -0.000018403 0.000030822 -0.000021111 0.000017214 0.000037527 0.000044578 0.000005343 -0.000016343 0.000049498 -0.000006451 -0.000025867 -0.000006973 -0.000014088 0.000008064 -0.000016357 0.000004994 0.000009984 0.000005915 -0.000000567 0.000001615 -0.000016715 0.000006171 0.000014387 -0.000000590 0.000006101 0.000005337 0.000010057 -0.000006288 -0.000002695 -0.000007621 -0.000001769 0.000014018 0.000027168 0.000001593 0.000003949 -0.000011412 0.000012936 -0.000006198 -0.000015889 -0.000004329 -0.000012304 0.000000513 0.000009959 0.000000860 0.000000585 -0.000006576 -0.000002262 -0.000002712 -0.000013167 -0.000012337 0.000002174 0.000006487 0.000004005 0.000003285 -0.000006351 -0.000007592 -0.000001031 -0.000007748 -0.000007162 0.000001526 0.000006142 0.000000208 -0.000002330 -0.000000387 -0.000002925 -0.000000037 -0.000000700 0.000001584 -0.000002280 -0.000006484 -0.000001121 0.000003440 0.000001770 -0.000001271 0.000000272 0.000000162 -0.000000886 0.000003282 -0.000004157 -0.000000830 -0.000002984 0.000000898 0.000001240 0.000002243 0.000000666 -0.000000332 0.000001570 0.000000423 0.000000135 0.000000644 0.000001294 0.000000364 401.7572999999998 AuxInfo=1/0/N:26,22,23,20,21,18,19,16,17,12,13,25,24,11,15,14,1,10,7,8,5,6,9,4,3,2/E:(2,3)(4,5)(6,7)(8,9)(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3,19.1,20.1,21.1,22.1/rA:42ClSSOO1O1O1O1ONCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3;s3;;s2s3;s4;s10s11;s4s11;s2;s3;s14;s14;s15;s15;s16;s17;s18;s19;s9s20s21;s1s22s23;s9;s11;s12;s12;s13;s13;s16;s17;s18;s19;s20;s21;s22;s23;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2102 CBGUSER 000146954 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C16H16ClNO6S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 401.7572999999998 0 1 AuxInfo=1/0/N:26,22,23,20,21,18,19,16,17,12,13,25,24,11,15,14,1,10,7,8,5,6,9,4,3,2/E:(2,3)(4,5)(6,7)(8,9)(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3,19.1,20.1,21.1,22.1/rA:42ClSSOO1O1O1O1ONCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3;s3;;s2s3;s4;s10s11;s4s11;s2;s3;s14;s14;s15;s15;s16;s17;s18;s19;s9s20s21;s1s22s23;s9;s11;s12;s12;s13;s13;s16;s17;s18;s19;s20;s21;s22;s23;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11905.inp" -scrdir="/scratch/" chk=000146954-Freq.chk nprocshared=8 mem=21GB #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 000146954 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 35 32 32 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000177 0.000059 0.056674 0.022440 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.144900e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2846.1841258113 316 724 316 108 108 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 401.7572999999998 AuxInfo=1/0/N:26,22,23,20,21,18,19,16,17,12,13,25,24,11,15,14,1,10,7,8,5,6,9,4,3,2/E:(2,3)(4,5)(6,7)(8,9)(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3,19.1,20.1,21.1,22.1/rA:42ClSSOO1O1O1O1ONCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3;s3;;s2s3;s4;s10s11;s4s11;s2;s3;s14;s14;s15;s15;s16;s17;s18;s19;s9s20s21;s1s22s23;s9;s11;s12;s12;s13;s13;s16;s17;s18;s19;s20;s21;s22;s23;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.026580 0.000000 6.442893 3.315107 0.000000 8.015430 4.741328 4.604166 0.000000 7.087996 1.622117 3.530404 5.741972 0.000000 8.844823 1.628161 4.595332 4.365904 2.844653 0.000000 7.113626 4.583269 1.634392 4.488426 5.094842 5.627436 0.000000 7.154462 3.374036 1.627246 6.031369 3.300136 4.933972 2.809507 0.000000 13.246701 6.038828 7.332254 9.507791 6.792145 6.631226 7.870854 6.319965 0.000000 7.076791 2.023431 1.973565 3.253091 2.874736 2.816638 2.902294 2.984723 7.148234 0.000000 8.005825 4.231706 3.498607 1.503568 5.313618 4.288448 3.150247 4.895919 8.479492 2.486213 0.000000 8.243544 2.897592 2.866883 2.577230 4.170937 3.145022 3.026128 3.913629 7.052958 1.498277 1.523439 0.000000 9.199353 5.288485 4.978643 1.508966 6.526341 4.946641 4.481290 6.313742 9.127011 3.821927 1.500139 2.609006 0.000000 9.504778 1.876900 3.999914 5.980445 2.870870 2.812789 5.034656 3.455384 4.164232 3.273370 5.169233 3.651018 6.110291 0.000000 4.562513 4.213866 1.881276 4.982065 3.834823 5.366927 2.852990 2.882546 8.981279 2.934152 4.308164 4.105458 5.774545 5.379493 0.000000 9.533552 2.842957 4.069496 7.009590 3.217253 4.097631 5.141542 2.988117 3.752118 4.008212 6.038019 4.568805 7.122316 1.403818 5.442204 0.000000 10.730773 2.813631 5.084162 6.201650 4.071517 3.012022 5.859923 4.709651 3.672116 4.087737 5.475302 3.993020 6.106057 1.411370 6.563447 2.480715 0.000000 4.098447 5.507916 2.811136 5.251987 5.225928 6.542276 3.049130 3.946149 10.110228 3.957157 4.627892 4.839695 5.992520 6.645470 1.404044 6.701470 7.762008 0.000000 4.101835 4.062438 2.836917 5.591003 3.200819 5.185780 4.141023 3.368759 9.182342 3.376053 5.165803 4.783147 6.587093 5.412157 1.404709 5.467365 6.673223 2.484443 0.000000 10.833468 4.149816 5.217515 8.112453 4.589259 5.204966 6.061599 4.027062 2.488127 5.266164 7.062362 5.593653 8.032521 2.412827 6.703978 1.409946 2.848679 7.897140 6.804622 0.000000 11.890436 4.124168 6.032082 7.420149 5.217188 4.399662 6.671498 5.417899 2.372296 5.319090 6.581113 5.127610 7.142168 2.412229 7.631946 2.846331 1.403609 8.804246 7.796910 2.470777 0.000000 2.783644 6.494036 4.130137 6.099688 5.974205 7.449315 4.455774 5.122280 11.355477 5.088973 5.738435 6.053906 7.014933 7.781761 2.411362 7.826793 8.941310 1.412813 2.856757 9.064393 10.031765 0.000000 2.785545 5.326167 4.145097 6.389111 4.321402 6.293877 5.258227 4.692272 10.540574 4.650138 6.175446 6.006036 7.523987 6.761848 2.407550 6.803444 8.016635 2.849973 1.412496 8.133528 9.162789 2.473840 0.000000 11.937754 4.651676 6.086468 8.287340 5.427289 5.323283 6.757852 5.133379 1.391720 5.811333 7.294144 5.823737 8.034941 2.775680 7.691880 2.448660 2.446868 8.863158 7.853444 1.421232 1.422051 10.086514 9.214685 0.000000 1.816637 6.391831 4.626419 6.598814 5.577358 7.318326 5.357678 5.397378 11.521581 5.345646 6.400220 6.527866 7.694363 7.804347 2.745878 7.842992 9.025865 2.429761 2.434207 9.140631 10.163467 1.410063 1.411194 10.214948 0.000000 13.593517 6.935043 7.843908 10.560150 7.448366 7.747573 8.377976 6.619790 1.469832 7.983997 9.437998 8.027917 10.205534 5.086109 9.434227 4.300408 4.900225 10.527324 9.627950 2.891194 3.727500 11.740952 10.944848 2.455552 11.902743 0.000000 7.432446 4.770559 3.182590 2.194702 5.631516 5.105233 2.496225 4.710714 8.951312 2.808167 1.095347 2.228164 2.243416 5.697069 3.816752 6.364710 6.176664 3.860140 4.882333 7.397201 7.228053 4.991105 5.811539 7.776552 5.834935 9.782240 0.000000 8.883081 3.336462 2.915961 3.466560 4.639619 3.800463 2.768618 3.707610 6.386009 2.189008 2.159831 1.109860 3.073863 3.516139 4.508326 4.258661 3.766469 5.200589 5.325321 5.082708 4.671094 6.526173 6.623117 5.252467 7.112543 7.310786 2.615288 0.000000 8.902048 2.754730 3.799247 2.666635 4.226884 2.443677 4.124832 4.654109 6.900588 2.083426 2.151613 1.108565 2.715268 3.504688 4.945217 4.674297 3.546185 5.775273 5.402742 5.652865 4.758325 6.908041 6.598104 5.681641 7.241062 8.019585 3.109771 1.813883 0.000000 10.066746 5.265730 5.519122 2.205118 6.664125 4.693082 5.147700 6.681060 8.677162 4.156821 2.251606 2.808343 1.098013 5.900835 6.494710 7.022404 5.652660 6.873466 7.209598 7.829454 6.625741 7.935983 8.224610 7.648578 8.531025 9.852418 3.172985 3.168360 2.524368 0.000000 9.513818 6.320114 5.619572 2.211843 7.501162 6.037292 4.857056 7.023789 9.971748 4.722107 2.250450 3.553153 1.096363 7.108985 6.316128 8.051358 7.110009 6.304507 7.242766 8.923860 8.079710 7.269644 8.090506 8.930084 8.083889 11.012214 2.565014 3.870659 3.787769 1.859890 0.000000 8.688435 2.969577 3.616046 7.125662 2.840064 4.463231 4.856280 2.303018 4.662940 3.931600 6.148413 4.780054 7.385192 2.176438 4.765543 1.092599 3.464193 6.035455 4.704667 2.184605 3.938675 7.081336 5.991560 3.447452 7.035329 4.974513 6.322536 4.562039 5.059431 7.438561 8.278117 0.000000 10.867904 2.913386 5.439292 5.681912 4.343967 2.508251 6.149675 5.358493 4.554330 4.087815 5.170307 3.796011 5.594060 2.182641 6.818658 3.462991 1.094267 7.975250 6.917673 3.942173 2.183310 9.119507 8.212526 3.448698 9.198095 5.872231 6.016226 3.762105 3.077606 5.017518 6.627117 4.354203 0.000000 4.975637 5.923168 2.912006 5.160382 5.887891 6.926618 2.532338 4.145765 10.124129 4.177373 4.371261 4.754931 5.660819 6.889460 2.178045 6.949106 7.907867 1.094378 3.466060 8.046712 8.876986 2.192205 3.944021 8.937607 3.434606 10.539296 3.437990 4.960113 5.782658 6.589973 5.830415 6.371569 8.121233 0.000000 4.976476 3.286934 2.967530 5.735632 2.177800 4.469058 4.501596 3.150383 8.445506 3.154329 5.315651 4.648495 6.709121 4.630799 2.187021 4.700159 5.916467 3.472338 1.097004 6.064357 7.040160 3.953305 2.191091 7.102885 3.438655 8.921542 5.237653 5.187692 5.103833 7.181048 7.491725 3.960613 6.188931 4.361163 0.000000 11.059483 5.004461 5.653999 8.973525 5.197743 6.186092 6.471725 4.261732 2.783609 6.016064 7.857453 6.436065 8.899963 3.402341 7.059892 2.161905 3.941616 8.206106 7.152711 1.092969 3.467354 9.335456 8.428000 2.197586 9.406558 2.590587 8.080139 5.878958 6.606750 8.764564 9.748003 2.503023 5.034999 8.352711 6.453793 0.000000 12.865579 4.994690 6.966126 7.883905 6.178893 4.992668 7.484081 6.450186 2.552792 6.130666 7.118306 5.744656 7.477753 3.418854 8.592750 3.939250 2.181451 9.730702 8.788715 3.449901 1.093391 10.975284 10.151586 2.171050 11.136877 4.020799 7.840860 5.272906 5.252210 6.826352 8.384754 5.031739 2.540956 9.755743 8.040815 4.358027 0.000000 2.913845 7.509360 4.992803 6.626228 7.055164 8.415963 5.035455 6.030154 12.271293 5.988187 6.306821 6.810058 7.477784 8.773025 3.412608 8.815429 9.898344 2.182016 3.949822 10.018657 10.972643 1.093180 3.459802 11.026709 2.180583 12.637037 5.456907 7.247744 7.698477 8.466806 7.582501 8.080179 10.057354 2.539006 5.046392 10.267127 11.896841 0.000000 2.916249 5.662688 5.015150 7.084266 4.450938 6.543785 6.251583 5.381835 10.918474 5.320407 6.991794 6.731985 8.298529 7.130992 3.408135 7.168011 8.387906 3.943003 2.178739 8.498895 9.541224 3.459457 1.093186 9.591257 2.181394 11.312379 6.733142 7.399116 7.200161 8.933679 8.922129 6.343844 8.569685 5.037114 2.530811 8.780567 10.530405 4.355179 0.000000 13.391598 6.923838 7.982401 10.902677 7.216726 7.798391 8.699728 6.643293 2.133884 8.144939 9.832112 8.377104 10.691607 5.148239 9.432196 4.230293 5.137558 10.587148 9.476742 2.881272 4.100541 11.723113 10.734969 2.782446 11.763655 1.106311 10.167677 7.761228 8.361380 10.375823 11.547655 4.777605 6.140397 10.704204 8.707626 2.389951 4.517745 12.656549 11.008961 0.000000 14.684483 7.924964 8.865813 11.415561 8.499413 8.635643 9.315797 7.678137 2.049219 8.966743 10.296788 8.910753 10.973568 6.056931 10.493346 5.363534 5.708622 11.564677 10.714159 3.960349 4.420604 12.797776 12.037660 3.323531 12.986401 1.099021 10.666500 8.155530 8.857745 10.557997 11.753961 6.068954 6.603265 11.536362 10.009607 3.684757 4.470392 13.679477 12.408443 1.804519 0.000000 13.166155 6.932434 7.359481 10.344404 7.424915 7.898055 7.766270 6.111233 2.133852 7.738173 9.121643 7.779335 9.949955 5.141215 8.974030 4.223211 5.133877 9.977888 9.283482 2.878670 4.098599 11.210278 10.599263 2.779161 11.463838 1.106233 9.354837 6.982087 7.918370 9.689783 10.692353 4.765037 6.147891 9.919372 8.675979 2.387368 4.521948 12.056375 11.044205 1.812518 1.804800 0.000000 C16H16ClNO6S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 401.7572999999998 AuxInfo=1/0/N:26,22,23,20,21,18,19,16,17,12,13,25,24,11,15,14,1,10,7,8,5,6,9,4,3,2/E:(2,3)(4,5)(6,7)(8,9)(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3,19.1,20.1,21.1,22.1/rA:42ClSSOO1O1O1O1ONCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3;s3;;s2s3;s4;s10s11;s4s11;s2;s3;s14;s14;s15;s15;s16;s17;s18;s19;s9s20s21;s1s22s23;s9;s11;s12;s12;s13;s13;s16;s17;s18;s19;s20;s21;s22;s23;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2568986 0.0835208 0.0741552 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= 20100 NPrTT= 100272 LenC2= 15819 LenP2D= 46467. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 6.87D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 285 285 285 285 285 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -2378.46658020161 -2377.21172287779 1.254857323821 -2378.50168632614 -1.289963448349 -2378.77568708538 -0.274000759238 -2379.36218867039 -0.586501585015 -2379.42090012247 -0.058711452074 -2379.47815341224 -0.057253289774 -2379.52677835495 -0.048624942709 -2379.52955758057 -0.002779225626 -2379.53054686632 -0.000989285749 -2379.53099316947 -0.000446303146 -2379.53103196515 -0.000038795685 -2379.53104308892 -0.000011123769 -2379.53128405020 -0.000240961276 -2379.53128111705 0.000002933152 -2379.53128453053 -0.000003413482 -2379.53128461420 -0.000000083673 -2379.53128489464 -0.000000280443 -2379.53128494695 -0.000000052300 -2379.53128494866 -0.000000001710 -2379.53128494898 -0.000000000326 -2379.53128494895 0.000000000026 -2379.53128494903 -0.000000000079 -2379.53128494905 -0.000000000018 -2379.53128495 24 2.370953227485e+03 -1.130069513025e+04 3.704026492002e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1270579231. IVT= 323142 IEndB= 323142 NGot= 2818572288 MDV= 1563920406 LenX= 1563920406 LenY= 1563820109 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= 50086 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 2818571548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1270268861. 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= 50086 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 2.25D-14 1.00D-09 XBig12= 9.16D+02 1.00D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 2.25D-14 1.00D-09 XBig12= 6.34D+02 5.26D+00. 126 vectors produced by pass 2 Test12= 2.25D-14 1.00D-09 XBig12= 2.79D+00 2.18D-01. 126 vectors produced by pass 3 Test12= 2.25D-14 1.00D-09 XBig12= 2.72D-03 4.54D-03. 114 vectors produced by pass 4 Test12= 2.25D-14 1.00D-09 XBig12= 6.90D-07 5.99D-05. 20 vectors produced by pass 5 Test12= 2.25D-14 1.00D-09 XBig12= 4.31D-11 5.42D-07. 3 vectors produced by pass 6 Test12= 2.25D-14 1.00D-09 XBig12= 1.12D-14 9.66D-09. InvSVY: IOpt=1 It= 1 EMax= 7.82D-14 Solved reduced A of dimension 641 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 289.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 415.506 1.771 248.376 7.837 -3.902 205.240 703.669 1.065 576.088 1.193 -6.018 529.008 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4457.500S 2017-07-20T12:44:50.000+02:00 -100.72049 -88.31147 -88.30891 -18.82329 -18.78730 -18.78650 -18.78567 -18.78483 -18.77941 -14.07359 -10.00131 -9.99373 -9.97686 -9.97306 -9.97150 -9.96790 -9.95883 -9.95816 -9.95274 -9.94942 -9.94807 -9.94685 -9.94662 -9.94581 -9.94005 -9.93770 -9.19948 -7.90289 -7.90028 -7.02535 -7.01156 -7.01098 -5.92286 -5.92112 -5.92051 -5.91981 -5.91796 -5.91745 -1.00034 -0.99322 -0.98600 -0.97069 -0.90137 -0.89786 -0.83766 -0.83222 -0.81779 -0.79183 -0.73302 -0.72050 -0.71896 -0.71770 -0.68226 -0.67008 -0.64116 -0.62446 -0.59897 -0.59357 -0.58988 -0.56142 -0.55451 -0.54266 -0.51551 -0.50467 -0.48507 -0.46842 -0.46412 -0.45949 -0.45570 -0.45298 -0.44264 -0.43792 -0.43293 -0.42859 -0.42317 -0.41926 -0.41655 -0.41084 -0.40802 -0.39606 -0.39301 -0.38684 -0.37526 -0.37151 -0.36451 -0.35518 -0.35053 -0.34930 -0.33672 -0.32516 -0.31576 -0.30837 -0.30767 -0.28525 -0.28069 -0.27238 -0.26994 -0.26942 -0.26530 -0.26237 -0.26189 -0.25842 -0.25544 -0.25301 -0.24901 -0.24016 -0.22866 -0.21869 -0.14297 -0.11658 -0.09087 -0.08538 -0.07510 -0.07079 -0.04687 -0.03756 -0.02963 -0.02206 -0.01134 -0.00174 0.01420 0.02040 0.02581 0.03722 0.06761 0.07217 0.07286 0.08584 0.08689 0.09724 0.10253 0.11080 0.12017 0.12256 0.13221 0.13643 0.13770 0.14336 0.14910 0.15628 0.15928 0.16242 0.16921 0.17788 0.18243 0.18907 0.19529 0.20248 0.20679 0.21067 0.21490 0.23220 0.24146 0.25269 0.26193 0.26904 0.27193 0.27468 0.28092 0.28476 0.29892 0.29934 0.30459 0.30644 0.30995 0.31621 0.32145 0.32657 0.32946 0.33348 0.33791 0.34264 0.34817 0.35384 0.36164 0.36198 0.36460 0.36719 0.37639 0.38061 0.38617 0.38761 0.39146 0.39439 0.39595 0.39891 0.40149 0.40751 0.40898 0.42337 0.43476 0.44031 0.45191 0.45850 0.46857 0.48105 0.48616 0.49474 0.50098 0.53011 0.53818 0.56371 0.56690 0.57812 0.58488 0.59109 0.59593 0.60046 0.60607 0.61061 0.61890 0.63741 0.65312 0.65539 0.67280 0.67497 0.67861 0.68626 0.69422 0.70085 0.72188 0.73369 0.73667 0.74247 0.75589 0.76166 0.78209 0.78723 0.79506 0.79906 0.82612 0.82929 0.83199 0.84056 0.85711 0.86675 0.87569 0.88595 0.89201 0.90410 0.90616 0.92009 0.93132 0.95087 0.95518 0.96086 0.99157 0.99768 1.00449 1.00655 1.02244 1.03276 1.03956 1.05860 1.06690 1.07299 1.09435 1.10251 1.12712 1.14295 1.14822 1.17432 1.17692 1.22110 1.23634 1.25892 1.26581 1.32302 1.34917 1.36516 1.39375 1.42001 1.45926 1.51861 1.53415 1.59398 1.61961 1.75761 5.03838 5.06480 5.09627 5.11114 5.13915 5.19859 5.85794 5.89049 5.89252 7.30802 7.42734 8.78779 22.23585 22.24096 22.39076 22.48044 22.48965 22.50080 22.53700 22.54011 22.55163 22.59189 22.59236 22.61589 22.66038 22.68223 22.74494 22.74757 31.41559 41.39889 41.41328 41.43816 41.44130 41.47218 41.52846 191.54228 191.66854 217.68708 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl S S O O O O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.028386 0.960770 0.901181 -0.273686 -0.525808 -0.505348 -0.526580 -0.520567 -0.254926 -0.391669 0.012906 -0.428045 -0.364194 -0.124790 0.009257 -0.173794 -0.211677 -0.261324 -0.204298 -0.345986 -0.337589 -0.181928 -0.198513 0.346725 -0.095616 -0.537470 0.275520 0.254599 0.279305 0.215570 0.227769 0.306631 0.292217 0.293754 0.333502 0.259035 0.267503 0.269121 0.271742 0.229984 0.253689 0.231414 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 19 20 21 22 23 24 25 26 Cl S S O O O O O O N C C C C C C C C C C C C C C C C -0.028386 0.960770 0.901181 -0.273686 -0.525808 -0.505348 -0.526580 -0.520567 -0.254926 -0.391669 0.288425 0.105859 0.079145 -0.124790 0.009257 0.132837 0.080540 0.032431 0.129204 -0.086951 -0.070086 0.087194 0.073229 0.346725 -0.095616 0.177618 0.00000 -1.85694805e+00 -5.04742255e-01 -1.61968702e+00 4.15505706e+02 1.77125804e+00 2.48375772e+02 7.83722617e+00 -3.90152768e+00 2.05240196e+02 -2.0685 -0.0013 -0.0008 0.0017 3.6049 7.1825 14.3379 19.4798 23.2403 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.1475 19.4493 23.2232 42.4376 48.8422 51.9357 60.3661 68.0604 94.5150 96.7773 110.0381 120.7969 129.5271 141.9723 154.0863 168.0292 186.3759 202.9505 210.7464 216.8153 224.9182 229.9901 242.3613 263.1911 283.2148 298.5197 317.3605 343.3534 356.3837 373.6961 390.5134 401.0268 410.8601 418.0079 418.7593 425.6146 463.1932 473.0502 497.8624 513.4231 522.1677 552.0055 583.7856 611.1337 615.0787 698.5562 701.6899 705.3862 710.8113 759.9395 800.8378 804.3544 807.3297 815.4333 832.7769 839.2995 843.1590 871.4533 917.0675 925.6826 939.4356 949.5712 961.1838 967.1277 971.4826 976.3242 977.5339 981.0476 985.4385 1033.9478 1039.6747 1046.5543 1067.5602 1093.9763 1112.1154 1112.6981 1114.0595 1116.8239 1131.4737 1156.0698 1182.6784 1185.9084 1231.1733 1242.4179 1254.1192 1292.2255 1295.8402 1316.1646 1376.1385 1381.1714 1384.3449 1385.6677 1404.8336 1416.5010 1435.9490 1454.1357 1467.2886 1469.9450 1473.8619 1480.1146 1566.2125 1579.7827 1591.6526 1595.1983 2959.5029 2972.5301 3030.3085 3064.7930 3066.4886 3117.6774 3137.2803 3137.3699 3159.7022 3160.2647 3170.3316 3173.6622 3178.9245 3180.0360 3181.9563 3188.0729 6.1993 9.4656 6.7926 5.1734 4.6742 6.0245 4.5908 4.8030 4.8780 6.6301 7.8711 10.5483 6.6654 5.2600 6.5418 10.1704 9.6192 11.3631 1.9784 3.8488 2.3088 8.5561 5.3929 7.0008 5.1905 6.1530 8.1642 6.0215 5.4119 5.6345 9.3557 4.8131 3.0330 3.0158 6.1794 5.7288 6.1483 4.6242 4.0477 3.0683 6.3240 6.6029 6.6773 7.1369 7.0870 4.5196 6.1935 5.4830 3.3698 5.8705 2.6116 3.1469 4.8499 3.1710 1.2938 1.5602 1.3634 2.2505 2.2864 7.2130 1.5300 9.6569 2.9251 1.3338 1.6437 3.7996 5.3792 5.3826 1.4541 1.3114 2.4734 2.8806 2.9738 1.8703 1.3441 1.2583 1.2880 1.2989 1.5357 1.3207 1.2170 1.1533 1.5345 3.3911 1.2459 1.2447 1.2643 1.2471 1.7880 11.5615 2.7481 5.3025 1.0777 4.2115 1.1937 2.0245 1.3705 1.0493 1.4707 1.1713 5.8700 6.9287 8.0442 6.3465 1.0562 1.0325 1.1029 1.0531 1.1047 1.0950 1.0921 1.1001 1.0890 1.0897 1.0883 1.1179 1.0945 1.0968 1.0969 1.0967 0.0007 0.0021 0.0022 0.0055 0.0066 0.0096 0.0099 0.0131 0.0257 0.0366 0.0562 0.0907 0.0659 0.0625 0.0915 0.1692 0.1969 0.2758 0.0518 0.1066 0.0688 0.2667 0.1866 0.2857 0.2453 0.3231 0.4845 0.4183 0.4050 0.4636 0.8406 0.4561 0.3017 0.3105 0.6384 0.6114 0.7772 0.6097 0.5911 0.4765 1.0159 1.1854 1.3408 1.5705 1.5797 1.2994 1.7967 1.6074 1.0031 1.9975 0.9868 1.1996 1.8625 1.2423 0.5286 0.6475 0.5711 1.0070 1.1329 3.6416 0.7956 5.1303 1.5922 0.7351 0.9140 2.1339 3.0285 3.0522 0.8319 0.8260 1.5752 1.8589 1.9968 1.3188 0.9795 0.9179 0.9418 0.9546 1.1584 1.0400 1.0029 0.9556 1.3704 3.0840 1.1545 1.2246 1.2508 1.2728 1.9950 12.9944 3.1029 5.9986 1.2532 4.9788 1.4502 2.5222 1.7384 1.3359 1.8823 1.5119 8.4838 10.1882 12.0069 9.5151 5.4505 5.3754 5.9671 5.8281 6.1202 6.2711 6.3333 6.3797 6.4055 6.4120 6.4450 6.6342 6.5169 6.5352 6.5433 6.5673 0.7058 0.9601 0.4191 1.3629 1.5046 0.1951 5.2376 2.1304 0.6359 1.4961 1.3778 3.9780 3.0030 2.5212 9.1338 2.6633 5.0914 12.0119 10.6872 1.3295 1.1852 1.5234 0.6692 0.6417 19.9067 4.5031 4.8198 2.2110 11.5770 6.5195 78.4904 64.7838 4.4005 0.3091 111.5688 36.8841 13.0091 42.0284 42.7347 77.0313 90.9805 69.6252 17.9915 3.1950 1.3028 5.2871 43.0855 15.5142 0.8270 15.2812 43.7657 84.3657 0.7131 65.3896 19.6928 65.2292 49.2023 7.3645 14.6292 51.9523 4.5662 49.2456 29.9843 0.5705 12.6913 18.5825 43.7368 23.9430 2.2110 8.3880 51.4116 34.4990 59.6019 15.6456 6.5526 0.1783 7.0591 11.1894 3.7213 8.6264 153.3685 9.4851 3.9044 234.8997 1.1175 1.6284 5.9616 9.1901 13.5974 4.4331 16.3371 7.9891 30.8132 7.7612 27.1464 89.4847 129.5723 15.4534 7.9473 2.8694 33.9196 75.7296 4.4063 118.1197 9.5959 58.4406 4.9421 31.1706 36.0753 55.0075 5.0451 19.8915 1.4720 3.1511 4.5789 23.4433 0.8418 2.7364 4.5978 12.7548 17 16 16 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.06 -0.09 -0.05 -0.03 0.08 0.00 -0.03 0.06 0.01 0.14 -0.01 0.08 -0.01 0.11 0.06 -0.08 0.11 -0.05 -0.02 0.06 0.00 -0.06 0.08 0.02 0.05 -0.16 -0.05 0.00 0.06 0.01 0.10 0.05 0.06 0.06 0.09 0.03 0.17 0.06 0.11 0.00 0.01 -0.01 -0.04 0.02 -0.01 0.03 -0.05 0.09 -0.02 0.01 -0.12 -0.04 -0.03 -0.03 -0.04 0.05 0.00 0.05 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