Gaussian 09 GINC-KIMIK2068 CBGUSER 000291308 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 331.1113999999998 0 1 AuxInfo=1/0/N:19,18,17,15,12,21,22,16,9,6,8,13,14,7,23,20,11,10,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2/rA:37ClClONN2CC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;s6;s3s4;s4;s3s7;s5s10;s7;s9;s11;s12s14;s13;s13;s14;s18;s1s16;s17;s5s19;s2s20s21;s6;s6;s8;s8;s9;s9;s12;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2226.inp" -scrdir="/scratch/" chk=000291308.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000291308 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 35 35 16 14 14 12 12 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 34.9688527 34.9688527 15.9949146 14.0030740 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 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 3 3 0 2 2 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 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 1 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 21 21 22 20 23 8 10 6 8 9 11 22 7 24 25 10 12 26 27 13 28 29 11 14 15 30 16 17 15 18 31 20 32 21 33 19 34 22 35 23 23 36 37 1.7139 1.714 1.4539 1.3713 1.4993 1.4879 1.4972 1.3874 1.3287 1.5039 1.1133 1.1179 1.386 1.4227 1.1084 1.1109 1.5109 1.1136 1.1185 1.4453 1.424 1.3731 1.0904 1.4034 1.4037 1.4278 1.4322 1.0881 1.3952 1.0961 1.3975 1.0894 1.3709 1.0898 1.4349 1.0874 1.4009 1.3971 1.0909 1.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 6 6 8 11 4 4 4 7 7 24 6 6 10 3 3 3 4 4 26 4 4 4 13 13 28 3 3 7 5 5 10 7 7 15 9 9 16 11 11 15 12 12 14 13 13 20 13 13 21 14 14 19 18 18 22 1 1 16 17 17 23 5 5 19 2 2 20 3 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 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 10 8 9 9 22 7 24 25 24 25 25 10 12 12 4 26 27 26 27 27 13 28 29 28 29 29 7 11 11 10 14 14 15 30 30 16 17 17 15 18 18 14 31 31 20 32 32 21 33 33 19 34 34 22 35 35 16 23 23 23 36 36 19 37 37 20 21 21 115.8719 111.267 112.0828 111.1871 118.1279 110.3664 113.3566 106.4098 109.8286 109.6531 107.0759 120.5825 119.9857 119.4124 109.6629 106.6524 101.2057 115.4099 110.6945 112.15 110.3449 112.8971 108.1199 110.8283 107.9641 106.4563 123.1059 115.5157 121.3745 119.9109 122.3617 117.7273 120.9728 118.5615 120.4646 120.2042 119.7496 120.025 119.9773 117.4934 122.5292 120.5281 120.812 118.6591 119.3308 119.9756 120.6887 120.4376 120.3258 119.2366 119.7608 118.8358 121.4033 118.9372 121.8528 119.21 119.6457 119.8151 120.5392 119.4064 120.5035 120.0901 123.317 116.8892 119.7937 120.0441 119.6953 120.2606 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 8 8 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 22 22 11 11 4 4 24 24 25 25 6 6 12 12 6 6 10 10 4 4 28 28 29 29 3 3 7 7 5 5 10 10 7 7 30 30 9 9 17 17 9 9 16 16 11 11 18 18 11 11 15 15 13 13 32 32 13 13 33 33 14 14 34 34 18 18 35 35 1 1 16 16 17 17 36 36 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 8 8 8 10 10 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 11 11 22 22 7 7 7 7 7 7 10 10 10 10 12 12 12 12 13 13 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 22 22 22 22 23 23 23 23 23 23 23 23 4 26 27 7 11 7 24 25 7 24 25 3 26 27 3 26 27 13 28 29 13 28 29 10 14 19 37 10 12 10 12 10 12 3 11 3 11 15 30 15 30 16 17 16 17 16 17 5 14 5 14 15 18 15 18 14 31 14 31 20 32 20 32 21 33 21 33 12 31 12 31 19 34 19 34 1 23 1 23 23 36 23 36 22 35 22 35 5 37 5 37 2 21 2 21 2 20 2 20 46.1834 -79.4422 163.1421 -14.7508 165.9647 45.8892 -77.7825 164.7912 171.0896 47.418 -70.0084 -62.8081 57.6326 -173.637 171.4925 -68.0668 60.6636 67.3067 -57.3232 -174.8247 -167.4489 67.9211 -49.5803 179.6518 -0.4437 0.0743 -179.9142 -14.4862 163.8997 111.2038 -70.4103 -131.3943 46.9916 -1.6622 177.5814 179.9427 -0.8136 -177.8415 1.767 0.5633 -179.8282 43.8287 -137.8439 169.6346 -12.0379 -74.1357 104.1918 -0.5269 179.5642 -179.8248 0.2663 -179.3733 0.5036 0.5332 -179.5899 0.2379 179.8943 -179.3632 0.2932 178.3223 -2.478 -0.0005 179.1992 -178.1531 1.7508 0.1774 -179.9187 -0.7898 179.5465 179.3397 -0.3239 -0.1935 179.6903 179.68 -0.4362 179.9003 -0.1617 0.7065 -179.3555 -0.1905 179.846 179.9046 -0.059 -0.1473 179.8469 179.972 -0.0338 0.2203 -179.7916 -179.7741 0.214 0.0489 -179.9132 -179.889 0.1489 -179.934 0.0283 0.0297 179.992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 217 222 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 37 37 37 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= 15225 NPrTT= 76768 LenC2= 12361 LenP2D= 38739. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 3.28D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00265 0.00579 0.00796 0.00867 0.01431 0.01512 0.01620 0.01652 0.01695 0.01737 0.01781 0.01878 0.01923 0.01938 0.02023 0.02041 0.02069 0.02078 0.02088 0.02100 0.02109 0.02121 0.02129 0.02134 0.02146 0.02181 0.02199 0.02289 0.04368 0.05027 0.06085 0.06403 0.06736 0.07321 0.09638 0.09964 0.10158 0.11582 0.11740 0.13399 0.15411 0.15997 0.15999 0.16000 0.16001 0.16002 0.16006 0.16052 0.16967 0.18846 0.20401 0.20892 0.22094 0.22541 0.22695 0.23123 0.23385 0.24280 0.24631 0.24716 0.24758 0.24897 0.25001 0.25034 0.25861 0.28340 0.29387 0.31198 0.31665 0.31737 0.31846 0.32215 0.32276 0.32501 0.32807 0.32892 0.33328 0.33992 0.34158 0.34268 0.34728 0.34778 0.34850 0.34910 0.35066 0.35167 0.36432 0.36620 0.37791 0.39460 0.39990 0.40789 0.41712 0.41883 0.42527 0.44847 0.45090 0.45904 0.46028 0.46195 0.48197 0.49035 0.49651 0.50979 0.57892 RFO step: Lambda=-2.46222258D-07. 1 2 3 0.00218525 0.00000242 0.00000000 0.00000387 0.00000361 0.00000361 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 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 3.42534 3.42292 2.79215 2.64605 2.78952 2.75156 2.77739 2.61763 2.54613 2.87985 2.11918 2.08947 2.66077 2.70084 2.11286 2.07945 2.88881 2.11343 2.09530 2.73151 2.74026 2.63246 2.07335 2.67361 2.67452 2.70588 2.70812 2.07085 2.65989 2.06886 2.66688 2.07148 2.63793 2.07178 2.70570 2.06836 2.66850 2.66462 2.06703 2.07284 1.96884 1.94793 2.02125 2.03815 2.05319 1.92169 1.94979 1.89580 1.92383 1.90936 1.86194 2.10959 2.09109 2.08211 1.93449 1.85522 1.84035 1.97491 1.92949 1.92333 1.96957 1.96340 1.87562 1.89442 1.89828 1.85826 2.13473 2.03864 2.10982 2.07648 2.14175 2.06493 2.12384 2.06635 2.09288 2.09719 2.10555 2.07978 2.09328 2.04653 2.14337 2.09198 2.10653 2.08463 2.09790 2.07878 2.10648 2.10599 2.09612 2.08108 2.08941 2.08052 2.11325 2.07183 2.12033 2.09103 2.07006 2.11178 2.10135 2.09086 2.10994 2.08236 2.16364 2.02376 2.09579 2.12050 2.07222 2.09045 0.86379 -1.28890 2.95226 -0.26656 2.87409 0.78523 -1.35847 2.87566 -3.10908 1.03040 -1.01865 -1.16064 0.92147 3.08832 2.74155 -1.45952 0.70733 1.22896 -0.92178 -2.96157 -2.70487 1.42758 -0.61222 3.14159 -0.00719 0.00229 -3.13994 -0.19524 2.91580 1.96364 -1.20851 -2.27742 0.83362 -0.06350 3.07907 3.10849 -0.03213 -3.09124 0.03397 0.02028 -3.13769 0.58498 -2.59610 2.77356 -0.40752 -1.49458 1.60753 0.01483 -3.11989 -3.12769 0.02078 -3.13178 0.00721 0.00267 -3.14153 0.00303 3.13464 -3.12194 0.00967 3.09805 -0.05219 -0.00464 3.12831 -3.09269 0.04959 0.00981 -3.13110 -0.01437 3.13708 3.12998 -0.00175 -0.00222 3.13969 3.13669 -0.00459 3.13896 -0.00300 0.00615 -3.13581 -0.00730 3.14113 3.13361 -0.00115 -0.00228 3.14121 3.13899 -0.00071 0.00242 -3.13851 -3.14103 0.00122 -0.00146 -3.13640 3.14050 0.00557 -3.13555 -0.00043 -0.00069 3.13443 0.00004 0.00007 0.00014 -0.00003 -0.00002 -0.00002 0.00011 0.00004 0.00003 0.00001 0.00003 -0.00001 0.00006 -0.00003 0.00003 -0.00002 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00003 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00003 0.00000 -0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00005 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00004 0.00003 0.00001 -0.00002 -0.00002 0.00003 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00003 -0.00004 -0.00003 0.00000 0.00003 0.00000 -0.00001 0.00001 -0.00006 0.00010 -0.00004 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00005 0.00002 -0.00007 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00003 0.00004 0.00000 -0.00004 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00032 -0.00030 0.00007 -0.00014 0.00008 0.00002 0.00007 0.00003 -0.00005 -0.00008 0.00002 0.00000 0.00002 0.00002 0.00002 0.00000 -0.00008 0.00003 -0.00003 0.00003 -0.00005 0.00002 0.00001 -0.00006 0.00005 0.00003 0.00004 0.00001 0.00005 0.00003 -0.00002 0.00000 0.00001 0.00001 0.00007 0.00001 0.00018 0.00004 0.00004 0.00001 0.00007 0.00012 -0.00030 -0.00044 -0.00001 0.00006 0.00001 -0.00007 0.00000 -0.00001 0.00000 -0.00001 -0.00007 0.00008 -0.00007 -0.00007 0.00006 0.00005 -0.00005 0.00008 -0.00017 0.00004 -0.00014 0.00009 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0.00003 -0.00001 0.00004 0.00003 -0.00007 0.00010 0.00008 -0.00018 0.00005 -0.00005 0.00000 0.00000 0.00004 -0.00004 0.00161 0.00142 0.00175 -0.00070 -0.00082 -0.00122 -0.00137 -0.00132 -0.00050 -0.00066 -0.00061 -0.00070 -0.00085 -0.00062 -0.00139 -0.00153 -0.00131 -0.00076 -0.00057 -0.00057 -0.00017 0.00001 0.00001 0.00002 -0.00004 0.00001 0.00005 0.00202 0.00158 0.00213 0.00169 0.00198 0.00154 -0.00107 -0.00094 -0.00062 -0.00049 0.00069 0.00074 0.00025 0.00030 0.00171 0.00106 0.00155 0.00091 0.00145 0.00080 0.00042 0.00048 0.00030 0.00036 0.00008 0.00002 0.00002 -0.00004 0.00013 0.00018 0.00008 0.00013 -0.00052 -0.00070 0.00011 -0.00008 0.00020 0.00050 -0.00044 -0.00014 -0.00026 -0.00031 -0.00020 -0.00025 0.00002 0.00003 -0.00004 -0.00003 0.00017 0.00022 0.00036 0.00041 0.00042 0.00038 0.00013 0.00009 -0.00005 -0.00002 -0.00005 -0.00003 0.00003 0.00000 0.00001 -0.00003 0.00007 -0.00018 0.00001 -0.00024 -0.00033 -0.00008 -0.00029 -0.00004 -0.00021 -0.00010 0.00050 -0.00018 -0.00005 -0.00019 0.00033 0.00010 0.00000 0.00007 0.00009 0.00001 0.00017 -0.00005 0.00008 -0.00006 -0.00001 0.00003 -0.00004 -0.00005 -0.00004 0.00005 0.00003 -0.00006 0.00007 0.00004 0.00003 -0.00001 0.00006 0.00004 -0.00006 -0.00002 0.00005 0.00001 0.00001 0.00000 0.00009 0.00001 0.00006 0.00002 -0.00058 0.00008 -0.00002 -0.00009 -0.00006 0.00012 0.00002 0.00001 0.00008 -0.00017 -0.00009 0.00011 -0.00025 0.00012 -0.00018 -0.00029 -0.00006 0.00037 0.00018 -0.00006 0.00003 -0.00008 -0.00003 -0.00009 0.00007 0.00011 -0.00002 0.00024 -0.00022 -0.00013 0.00000 0.00012 0.00002 -0.00009 0.00008 -0.00023 0.00042 -0.00021 0.00006 0.00003 -0.00009 -0.00012 0.00010 0.00002 0.00035 0.00017 -0.00053 -0.00008 0.00006 0.00002 -0.00001 -0.00009 0.00010 -0.00005 0.00012 -0.00007 0.00011 0.00009 -0.00020 0.00028 0.00004 -0.00031 0.00008 0.00002 -0.00010 0.00002 0.00013 -0.00014 0.00161 0.00146 0.00169 -0.00072 -0.00091 -0.00159 -0.00180 -0.00171 -0.00166 -0.00187 -0.00179 -0.00047 -0.00072 -0.00039 -0.00043 -0.00068 -0.00035 -0.00099 -0.00083 -0.00091 -0.00100 -0.00084 -0.00092 -0.00004 -0.00008 0.00001 0.00003 0.00247 0.00197 0.00264 0.00214 0.00249 0.00199 -0.00132 -0.00112 -0.00082 -0.00062 0.00087 0.00085 0.00038 0.00036 0.00262 0.00220 0.00247 0.00205 0.00259 0.00218 0.00054 0.00058 0.00035 0.00039 0.00011 0.00009 0.00007 0.00004 0.00008 0.00012 0.00010 0.00015 -0.00045 -0.00077 -0.00006 -0.00038 0.00018 0.00032 -0.00024 -0.00010 -0.00030 -0.00035 -0.00027 -0.00032 -0.00002 -0.00002 -0.00005 -0.00005 0.00023 0.00024 0.00056 0.00056 0.00035 0.00024 0.00021 0.00010 -0.00005 -0.00004 -0.00005 -0.00004 0.00006 0.00004 0.00005 0.00003 0.00003 -0.00012 0.00003 -0.00012 -0.00032 -0.00017 -0.00021 -0.00006 3.42513 3.42282 2.79265 2.64587 2.78947 2.75137 2.77772 2.61774 2.54613 2.87992 2.11927 2.08947 2.66094 2.70079 2.11295 2.07939 2.88881 2.11346 2.09526 2.73146 2.74022 2.63251 2.07338 2.67355 2.67459 2.70592 2.70815 2.07084 2.65995 2.06889 2.66682 2.07146 2.63799 2.07179 2.70571 2.06836 2.66859 2.66463 2.06709 2.07285 1.96826 1.94801 2.02123 2.03806 2.05312 1.92182 1.94981 1.89581 1.92391 1.90919 1.86185 2.10970 2.09084 2.08223 1.93431 1.85493 1.84029 1.97527 1.92967 1.92327 1.96960 1.96332 1.87559 1.89433 1.89835 1.85838 2.13471 2.03888 2.10959 2.07636 2.14176 2.06505 2.12386 2.06625 2.09296 2.09696 2.10597 2.07957 2.09334 2.04656 2.14328 2.09185 2.10664 2.08465 2.09825 2.07895 2.10595 2.10591 2.09618 2.08109 2.08941 2.08043 2.11335 2.07178 2.12045 2.09095 2.07017 2.11187 2.10115 2.09114 2.10997 2.08205 2.16372 2.02378 2.09569 2.12051 2.07235 2.09031 0.86541 -1.28744 2.95396 -0.26727 2.87318 0.78365 -1.36027 2.87395 -3.11074 1.02853 -1.02044 -1.16111 0.92075 3.08793 2.74113 -1.46020 0.70698 1.22797 -0.92261 -2.96248 -2.70587 1.42674 -0.61313 3.14155 -0.00728 0.00230 -3.13991 -0.19277 2.91777 1.96628 -1.20636 -2.27493 0.83561 -0.06482 3.07795 3.10767 -0.03274 -3.09037 0.03483 0.02066 -3.13733 0.58760 -2.59389 2.77602 -0.40547 -1.49199 1.60970 0.01537 -3.11930 -3.12734 0.02117 -3.13166 0.00730 0.00274 -3.14149 0.00311 3.13476 -3.12184 0.00981 3.09760 -0.05296 -0.00469 3.12793 -3.09252 0.04991 0.00957 -3.13119 -0.01467 3.13674 3.12971 -0.00207 -0.00223 3.13968 3.13664 -0.00463 3.13919 -0.00277 0.00671 -3.13525 -0.00695 3.14137 3.13382 -0.00105 -0.00233 3.14117 3.13894 -0.00075 0.00248 -3.13847 -3.14098 0.00125 -0.00143 -3.13652 3.14054 0.00544 -3.13587 -0.00060 -0.00090 3.13437 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000139 0.000022 0.009268 0.002186 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.324044e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 21 21 22 20 23 8 10 6 8 9 11 22 7 24 25 10 12 26 27 13 28 29 11 14 15 30 16 17 15 18 31 20 32 21 33 19 34 22 35 23 23 36 37 1.8126 1.8113 1.4775 1.4002 1.4762 1.4561 1.4697 1.3852 1.3474 1.524 1.1214 1.1057 1.408 1.4292 1.1181 1.1004 1.5287 1.1184 1.1088 1.4455 1.4501 1.393 1.0972 1.4148 1.4153 1.4319 1.4331 1.0958 1.4076 1.0948 1.4113 1.0962 1.3959 1.0963 1.4318 1.0945 1.4121 1.4101 1.0938 1.0969 -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 = 0.0001|-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 = 0.0|-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 8 6 6 8 11 4 4 4 7 7 24 6 6 10 3 3 3 4 4 26 4 4 4 13 13 28 3 3 7 5 5 10 7 7 15 9 9 16 11 11 15 12 12 14 13 13 20 13 13 21 14 14 19 18 18 22 1 1 16 17 17 23 5 5 19 2 2 20 3 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 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 10 8 9 9 22 7 24 25 24 25 25 10 12 12 4 26 27 26 27 27 13 28 29 28 29 29 7 11 11 10 14 14 15 30 30 16 17 17 15 18 18 14 31 31 20 32 32 21 33 33 19 34 34 22 35 35 16 23 23 23 36 36 19 37 37 20 21 21 112.8059 111.6083 115.8093 116.7773 117.6389 110.1049 111.7148 108.6212 110.2273 109.3981 106.6814 120.8706 119.8106 119.296 110.8383 106.2965 105.4446 113.1538 110.5519 110.1986 112.848 112.4943 107.4651 108.5424 108.7637 106.4707 122.311 116.8054 120.8835 118.9737 122.7134 118.3116 121.687 118.3931 119.9133 120.1599 120.6392 119.1628 119.9362 117.2574 122.8062 119.8615 120.6956 119.4405 120.2005 119.1054 120.6922 120.6642 120.0988 119.2369 119.7147 119.2051 121.0803 118.707 121.486 119.8069 118.6054 120.9961 120.3984 119.7977 120.8906 119.3106 123.9672 115.9531 120.0797 121.4955 118.7296 119.7738 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 10 10 10 8 8 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 22 22 11 11 4 4 24 24 25 25 6 6 12 12 6 6 10 10 4 4 28 28 29 29 3 3 7 7 5 5 10 10 7 7 30 30 9 9 17 17 9 9 16 16 11 11 18 18 11 11 15 15 13 13 32 32 13 13 33 33 14 14 34 34 18 18 35 35 1 1 16 16 17 17 36 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 8 8 8 10 10 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 11 11 22 22 7 7 7 7 7 7 10 10 10 10 12 12 12 12 13 13 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 22 22 22 22 23 23 23 23 23 23 23 4 26 27 7 11 7 24 25 7 24 25 3 26 27 3 26 27 13 28 29 13 28 29 10 14 19 37 10 12 10 12 10 12 3 11 3 11 15 30 15 30 16 17 16 17 16 17 5 14 5 14 15 18 15 18 14 31 14 31 20 32 20 32 21 33 21 33 12 31 12 31 19 34 19 34 1 23 1 23 23 36 23 36 22 35 22 35 5 37 5 37 2 21 2 21 2 20 2 49.4918 -73.8485 169.1522 -15.2726 164.6734 44.9906 -77.8347 164.7632 -178.1369 59.0377 -58.3644 -66.4998 52.7965 176.9477 157.0793 -83.6244 40.5269 70.4143 -52.8141 -169.6855 -154.9775 81.7941 -35.0774 179.9997 -0.4122 0.1311 -179.9055 -11.1865 167.0631 112.5082 -69.2423 -130.4866 47.763 -3.6384 176.4178 178.1032 -1.8406 -177.1151 1.9464 1.1621 -179.7764 33.5169 -148.7454 158.913 -23.3492 -85.6332 92.1046 0.8499 -178.7564 -179.2033 1.1904 -179.4376 0.413 0.1531 -179.9963 0.1737 179.6014 -178.8738 0.5539 177.5054 -2.9902 -0.2657 179.2387 -177.1982 2.8413 0.5619 -179.3986 -0.8234 179.7416 179.3346 -0.1004 -0.127 179.8913 179.719 -0.2628 179.849 -0.172 0.3525 -179.6685 -0.4182 179.9735 179.5426 -0.0656 -0.1307 179.9781 179.8507 -0.0405 0.1388 -179.8231 -179.968 0.07 -0.0839 -179.7025 179.9377 0.319 -179.654 -0.0249 -0.0396 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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3.459214 6.099160 7.176853 3.946195 3.485222 2.167943 7.536613 2.189451 1.095846 7.249011 8.527504 2.758327 4.144542 8.010182 9.191000 4.888962 8.955134 5.023350 4.829622 6.130935 7.125099 7.450816 7.981681 2.499620 0.000000 2.907770 4.999124 3.975712 2.574476 5.978008 3.199905 3.884946 3.657237 2.740455 4.174743 5.287939 4.836752 2.169587 6.010641 5.808954 1.094792 3.429337 7.252330 7.754317 2.180112 3.919317 7.144707 3.442430 4.165831 2.843357 4.632860 3.840920 3.768243 3.114038 5.074125 6.659212 0.000000 5.721089 4.948119 6.473947 4.092962 9.071532 4.488901 5.999727 5.217463 2.769066 6.777596 8.199105 6.865618 2.181909 8.834575 8.228045 3.437316 1.096181 10.258221 10.958765 3.908712 2.168965 10.371422 3.429514 4.404188 4.182545 5.496696 5.315313 2.422270 3.222858 6.592235 8.964639 4.338270 0.000000 9.489142 11.999021 5.868757 7.256334 3.953427 6.440346 4.941266 7.044446 8.690715 4.667934 3.460176 4.138661 9.209210 2.188354 2.754875 8.780257 10.386503 1.096336 2.175018 9.609813 11.103390 3.440575 10.747567 6.881579 6.756203 7.122630 7.906973 9.113975 9.274974 4.855572 2.543248 7.960222 10.876327 0.000000 10.450625 13.273250 6.083985 8.075840 3.423260 7.674186 6.176596 7.486862 9.540275 5.328804 3.883379 5.887665 10.224829 3.451829 4.686113 9.747637 11.543514 2.177757 1.094528 10.678196 12.345174 2.192261 11.948871 8.220160 8.179718 7.628409 8.094317 10.086215 9.861509 6.831010 4.882088 8.773103 12.048746 2.533572 0.000000 4.980187 2.886803 8.217815 5.876883 10.614814 6.119046 7.507133 7.185220 4.741130 8.372105 9.693677 8.146646 3.451034 10.172983 9.454703 3.918343 2.184746 11.544960 12.320232 3.428622 1.093826 11.844592 2.166752 6.259279 5.424943 7.667261 7.281227 4.751888 5.172934 7.728933 10.055518 5.013092 2.508285 12.060330 13.376360 0.000000 9.808930 12.662970 4.686163 7.008555 2.076564 7.063695 5.770685 6.121326 8.389252 4.514079 3.316620 6.084799 9.236876 3.890783 5.320539 8.834620 10.623722 3.428956 2.197165 9.904736 11.533937 1.096899 11.209065 7.682453 7.743395 6.355987 6.446938 9.016377 8.448317 7.170358 5.975455 7.807667 11.094057 4.355130 2.525631 12.596069 0.000000 0.4599906 0.0918502 0.0854247 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= 256 256 256 256 256 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 15225 NPrTT= 76768 LenC2= 12377 LenP2D= 38674. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 3.54D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 254 254 254 254 254 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1797.48751898382 -1797.54428648781 -0.056767503982 -1797.72519374720 -0.180907259396 -1797.73450271209 -0.009308964893 -1797.78581813714 -0.051315425049 -1797.78816071582 -0.002342578677 -1797.78849386726 -0.000333151435 -1797.78855412867 -0.000060261417 -1797.78856067513 -0.000006546461 -1797.78876525929 -0.000204584157 -1797.78877266049 -0.000007401205 -1797.78877084766 0.000001812839 -1797.78877304498 -0.000002197320 -1797.78877308852 -0.000000043543 -1797.78877308920 -0.000000000686 -1797.78877308924 -0.000000000040 -1797.78877308934 -0.000000000092 -1797.78877308926 0.000000000080 -1797.78877309 18 1.791835843179e+03 -8.244424322274e+03 2.647103077632e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247140 IEndB= 247140 NGot= 402653184 MDV= 402498035 LenX= 402498035 LenY= 402422518 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. 3.80767504e-02 -3.13674249e-01 1.53913688e+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 17 17 8 7 7 6 6 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 0.002104073 0.028885515 -0.039307396 -0.039090156 0.029405257 -0.002488238 0.005110077 -0.009909205 -0.008936177 -0.000365746 -0.015367010 0.011573649 -0.015301961 -0.008746245 0.000683747 -0.011665365 0.002265155 -0.010021815 -0.005041185 0.005771432 0.004876179 -0.004448878 0.007405949 -0.015931171 0.007286550 -0.001667638 -0.012445763 0.016497797 0.001789742 -0.005153608 -0.002006531 -0.007011563 -0.004519399 -0.009781066 -0.004745513 0.002349520 0.004006114 -0.007241652 0.005654286 0.003945232 0.009471895 0.004863897 0.013392312 0.007564243 -0.000519378 0.005916804 -0.002636903 -0.002678778 -0.000346716 -0.002931990 0.003856698 -0.011460336 0.008810522 0.010467000 0.011441174 -0.011074328 -0.012039896 0.004040339 -0.019166768 0.021038493 -0.004215751 -0.001900013 0.005586383 0.011390265 0.005897088 -0.000994400 0.018969978 -0.018576346 0.006475775 -0.002318414 -0.003693147 0.002332236 0.004824128 -0.005262454 0.003090784 -0.003476488 -0.002527306 0.005639367 -0.006309427 -0.000258578 0.009691496 -0.000112186 0.001398635 0.002305345 0.004337839 0.003443494 0.003310527 -0.002792068 0.002347272 0.002314493 0.001284701 0.004897339 0.002443412 -0.000435123 -0.000061092 0.001445583 0.000897772 -0.002777096 0.003177335 0.001482662 0.003810106 0.001900981 0.004681749 0.001750170 -0.000802054 -0.002106627 0.001069055 0.000832300 -0.000335543 -0.000428022 -0.000071411 0.039307396 0.009735155 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1797.80537747946 -1797.80540789116 -0.000030411709 -1797.80540721359 0.000000677571 -1797.80540821840 -0.000001004802 -1797.80540824724 -0.000000028842 -1797.80540826137 -0.000000014136 -1797.80540826214 -0.000000000764 -1797.80540826228 -0.000000000138 -1797.80540826233 -0.000000000052 -1797.80540826 9 1.790929527413e+03 -8.212730334355e+03 2.631804011393e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247140 IEndB= 247140 NGot= 402653184 MDV= 402498035 LenX= 402498035 LenY= 402422518 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 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 -100.713826 -100.711501 -18.792360 -14.018258 -13.995640 -9.987525 -9.984076 -9.983774 -9.969247 -9.955198 -9.945969 -9.945013 -9.939382 -9.936269 -9.935744 -9.930388 -9.928629 -9.927042 -9.925135 -9.924211 -9.917256 -9.916768 -9.910658 -9.192753 -9.190426 -7.018846 -7.016533 -7.004733 -7.004120 -7.002445 -7.001741 -0.980705 -0.870234 -0.862526 -0.837031 -0.783119 -0.781483 -0.775816 -0.738706 -0.714679 -0.698549 -0.686969 -0.683456 -0.648160 -0.635278 -0.600080 -0.580532 -0.572668 -0.562305 -0.542140 -0.521873 -0.492024 -0.484881 -0.471996 -0.469818 -0.454601 -0.440070 -0.438746 -0.435935 -0.421738 -0.408811 -0.402892 -0.400008 -0.391829 -0.389171 -0.385871 -0.375641 -0.371438 -0.368306 -0.362180 -0.356395 -0.344678 -0.338669 -0.335104 -0.319357 -0.314822 -0.303246 -0.294895 -0.293019 -0.286327 -0.285224 -0.266225 -0.252644 -0.240354 -0.231301 -0.226583 -0.197312 -0.194221 -0.189876 -0.081796 -0.063977 -0.060434 -0.052803 -0.046877 -0.015510 0.011032 0.030918 0.048832 0.059976 0.071506 0.083157 0.091131 0.093618 0.107885 0.109892 0.110324 0.120875 0.125150 0.129563 0.134686 0.135107 0.146372 0.148863 0.154656 0.159463 0.161753 0.171472 0.175419 0.185884 0.194397 0.197529 0.207398 0.213968 0.218156 0.227787 0.236171 0.239374 0.246412 0.251674 0.259338 0.262428 0.277831 0.280522 0.285065 0.286875 0.292304 0.302938 0.307491 0.319103 0.322182 0.325592 0.331991 0.333103 0.338934 0.340975 0.343711 0.353478 0.354368 0.361491 0.365625 0.367204 0.373474 0.375271 0.380011 0.384469 0.386014 0.388641 0.394223 0.399010 0.400086 0.405888 0.412710 0.423918 0.429730 0.437276 0.447195 0.450077 0.454226 0.461205 0.470657 0.489410 0.501640 0.508021 0.511645 0.516078 0.539239 0.549394 0.553860 0.562494 0.582086 0.597216 0.602445 0.612061 0.626328 0.630688 0.640343 0.654360 0.656381 0.669428 0.676215 0.692663 0.694141 0.702272 0.715736 0.728911 0.736554 0.738668 0.761835 0.767978 0.788658 0.796711 0.821557 0.834179 0.842833 0.868603 0.892344 0.904601 0.910117 0.917497 0.927391 0.935094 0.951121 0.957793 0.958849 0.970538 0.977193 0.992623 1.019592 1.033671 1.037346 1.052698 1.091132 1.106731 1.113924 1.122030 1.129579 1.137241 1.151360 1.167949 1.179014 1.197815 1.218614 1.224778 1.262911 1.323995 1.331805 1.410782 1.415925 1.422101 1.454767 1.497131 1.531996 1.807671 5.849611 5.852189 5.886048 5.892175 5.914533 5.950568 8.741849 8.900880 22.263732 22.305600 22.460388 22.494587 22.508720 22.545445 22.553372 22.578753 22.594529 22.602059 22.623035 22.640435 22.669198 22.686083 22.722226 22.739171 22.762961 22.784064 31.511789 31.548799 41.566676 217.637092 217.813751 137.016874 137.016858 29.115492 22.047920 22.045851 15.958930 15.956042 15.955576 15.954209 15.957529 15.956887 15.952983 15.955186 15.954777 15.955446 15.954701 15.953396 15.953473 15.954096 15.954460 15.954468 15.955121 15.954250 21.398230 21.398245 20.478767 20.478764 20.497749 20.498097 20.497688 20.498174 2.419883 1.832352 1.867243 1.941160 2.667805 1.695893 2.042981 1.668885 1.750033 1.745585 1.964151 1.772924 1.829138 1.687452 1.669964 1.573694 1.566968 1.613710 1.711975 1.495480 1.388006 1.381147 1.439854 1.319920 1.305383 1.308917 1.455232 1.462599 1.648045 1.317738 1.523399 1.404469 1.301931 1.482929 1.500503 1.249978 1.390121 1.174581 1.346228 1.350651 1.697882 1.575747 1.530529 1.587319 1.415291 1.970905 1.589762 1.329900 2.128037 2.223769 2.536042 1.573083 1.523293 1.282370 1.760388 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0.09843 1.17443 0.81415 0.77014 0.50173 0.85875 0.86804 0.85274 0.15322 0.18608 0.19833 1.17445 0.81395 0.74193 0.67908 0.82222 0.83561 0.88850 -0.05594 0.10924 0.10485 0.50852 0.27964 0.51169 0.23434 0.51208 0.28537 0.51664 0.25052 0.51165 0.28239 0.51062 0.25967 0.51558 0.25328 0.51473 0.25136 0.50449 0.18917 0.51442 0.24302 0.51512 0.23915 0.51371 0.25739 0.51085 0.23039 0.51649 0.24128 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 Cl Cl O N N C C 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 -0.012931 -0.008669 -0.197002 -0.130969 0.022381 -0.466302 0.319267 -0.294595 -0.492060 0.071267 -0.182499 -0.394833 0.497262 0.470999 -0.459589 -0.339141 -0.455579 -0.330572 -0.181005 -0.080403 -0.189975 -0.377618 -0.113896 0.211843 0.253969 0.202558 0.232841 0.205963 0.229702 0.231146 0.233913 0.306336 0.242569 0.245738 0.228892 0.258756 0.242234 0.00000 1.42759118e-01 -5.18365364e-01 1.78172396e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3629 -1.3176 4.5287 4.7304 -142.7663 -140.0754 -146.8689 23.3878 -9.4007 -0.5495 0.4706 3.1615 -3.6320 23.3878 -9.4007 -0.5495 346.5000 -95.8804 87.3555 81.9523 -14.5219 57.1261 72.3550 -25.9340 46.3362 1.2215 -12584.1528 -1805.9585 -1329.9763 775.2168 -845.6037 351.7644 244.1673 -367.3874 228.9135 -2511.7968 -2417.0526 -514.4901 76.5897 -80.2267 120.2196 0 -1797.8054083 7.833E-9 4.27E-5 0.3498426,2.350485,-2.7003276,17.3882765,-6.9891631,-0.4085613 C01 [X(C18H14Cl2N2O1)] 0.1427591 -0.5183654 1.781724 @ 0.000001362 0.000013350 -0.000034831 -0.000053572 0.000034046 -0.000023411 0.000110005 0.000068771 -0.000089476 0.000127299 0.000058740 -0.000009146 -0.000019020 -0.000049501 -0.000032112 -0.000034164 0.000006763 -0.000048761 0.000025867 0.000054252 0.000050021 -0.000175265 -0.000001318 0.000088338 -0.000073324 -0.000058286 -0.000062311 0.000044192 -0.000093782 -0.000084932 -0.000054233 0.000049237 0.000056965 -0.000032672 -0.000047307 -0.000003911 0.000017278 -0.000044873 0.000092915 -0.000003504 -0.000007224 -0.000007116 0.000030664 0.000050293 -0.000002381 -0.000048072 -0.000094210 0.000036803 -0.000044227 0.000030509 -0.000003177 -0.000021384 0.000016913 0.000011758 0.000019484 -0.000020458 -0.000035361 0.000012876 0.000000591 -0.000018108 0.000077522 -0.000025847 -0.000014360 0.000024198 0.000042081 0.000016899 0.000024667 -0.000049340 0.000041447 -0.000014397 0.000002300 0.000035458 0.000013275 0.000006100 -0.000004864 0.000039270 -0.000017017 0.000019440 0.000028148 -0.000009775 0.000029046 -0.000005786 -0.000002374 0.000015823 0.000017343 0.000017701 -0.000001228 -0.000008435 -0.000000418 0.000003844 0.000000620 -0.000001761 -0.000002353 0.000000101 0.000044592 -0.000008633 -0.000001573 0.000003764 0.000000505 -0.000006685 0.000007818 -0.000001295 -0.000003111 -0.000001356 -0.000009350 -0.000015815 0.000017993 0.000000966 0.000001070 -0.000000967 -0.000003113 331.1113999999998 AuxInfo=1/0/N:19,18,17,15,12,21,22,16,9,6,8,13,14,7,23,20,11,10,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2/rA:37ClClONN2CC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;s6;s3s4;s4;s3s7;s5s10;s7;s9;s11;s12s14;s13;s13;s14;s18;s1s16;s17;s5s19;s2s20s21;s6;s6;s8;s8;s9;s9;s12;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000291308 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C18H14Cl2N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 331.1113999999998 0 1 AuxInfo=1/0/N:19,18,17,15,12,21,22,16,9,6,8,13,14,7,23,20,11,10,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2/rA:37ClClONN2CC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;s6;s3s4;s4;s3s7;s5s10;s7;s9;s11;s12s14;s13;s13;s14;s18;s1s16;s17;s5s19;s2s20s21;s6;s6;s8;s8;s9;s9;s12;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2851.inp" -scrdir="/scratch/" chk=000291308-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 000291308 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 35 35 16 14 14 12 12 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 34.9688527 34.9688527 15.9949146 14.0030740 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 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 3 3 0 2 2 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 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| 0.000341 0.000073 0.079806 0.027906 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.474682e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1992.1914073615 274 632 274 89 89 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 37 37 37 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 0 331.1113999999998 AuxInfo=1/0/N:19,18,17,15,12,21,22,16,9,6,8,13,14,7,23,20,11,10,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2/rA:37ClClONN2CC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;s6;s3s4;s4;s3s7;s5s10;s7;s9;s11;s12s14;s13;s13;s14;s18;s1s16;s17;s5s19;s2s20s21;s6;s6;s8;s8;s9;s9;s12;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.291880 0.000000 6.711585 8.886896 0.000000 5.415015 6.901157 2.415343 0.000000 8.207678 10.856712 2.748225 4.984897 0.000000 5.689882 7.086997 2.942110 1.476150 4.988338 0.000000 6.252049 8.135006 2.459842 2.459266 3.730692 1.523952 0.000000 6.559785 8.252268 1.477542 1.456062 4.195894 2.425322 2.751856 0.000000 5.320057 6.172722 3.735772 1.469730 6.401281 2.495650 3.814793 2.491682 0.000000 6.680686 8.899260 1.400231 2.771054 2.438829 2.550869 1.408021 2.397423 4.238959 0.000000 7.517668 9.992446 2.423932 4.204223 1.385191 3.883926 2.482178 3.714631 5.672212 1.445453 0.000000 6.757837 8.596431 3.749430 3.785245 4.234330 2.555521 1.429223 4.169081 5.023925 2.448387 2.849601 0.000000 4.103898 4.644882 4.781055 2.498360 7.258904 3.133339 4.467754 3.793113 1.528696 5.080478 6.445737 5.457922 0.000000 7.923988 10.345639 3.745006 5.090239 2.488489 4.379518 2.856841 4.867107 6.538829 2.486005 1.450081 2.444827 7.152782 0.000000 7.569907 9.688326 4.249733 4.909144 3.778533 3.847397 2.464722 5.034744 6.251522 2.850354 2.495073 1.393038 6.714186 1.431888 0.000000 2.776653 4.127761 4.779911 2.909534 6.949481 3.455876 4.458091 4.180148 2.551836 4.968916 6.176046 5.344687 1.414812 6.828019 6.456755 0.000000 4.624942 4.099448 6.118713 3.754087 8.623875 4.177092 5.617064 5.017322 2.558359 6.374436 7.754157 6.468331 1.415295 8.372663 7.790968 2.440540 0.000000 8.980430 11.560709 4.885499 6.468412 2.857097 5.811642 4.289025 6.134855 7.927842 3.778836 2.461691 3.773810 8.532830 1.433078 2.515466 8.124449 9.772529 0.000000 9.552564 12.306328 5.031231 6.985660 2.453787 6.587851 5.097452 6.419779 8.451562 4.235605 2.790192 4.890518 9.150435 2.446537 3.775074 8.713494 10.465855 1.395934 0.000000 1.812609 2.819137 6.102924 4.293192 8.086684 4.648851 5.592878 5.582885 3.846681 6.184926 7.292006 6.270957 2.446709 7.804321 7.337795 1.407554 2.812586 9.042990 9.683134 0.000000 4.122164 2.779308 7.205530 4.912116 9.569581 5.215748 6.561862 6.240434 3.858117 7.368477 8.675653 7.260535 2.456012 9.193103 8.542947 2.824576 1.411251 10.555067 11.291877 2.441279 0.000000 9.158097 11.935818 4.095515 6.298262 1.347352 6.188314 4.819770 5.538492 7.728227 3.659076 2.337883 5.025001 8.533772 2.794042 4.224328 8.142467 9.898030 2.432844 1.431794 9.204873 10.794403 0.000000 2.813521 1.811331 7.199270 5.129143 9.331972 5.412614 6.551990 6.477191 4.361735 7.287549 8.472864 7.173700 2.833794 8.939410 8.339864 2.446790 2.440830 10.224401 10.936687 1.412111 1.410057 10.482905 0.000000 6.591066 7.598805 3.605650 2.159064 5.625947 1.121423 2.182149 2.866227 2.797036 3.237309 4.508807 2.931900 3.585089 4.902002 4.246091 4.230563 4.355048 6.317085 7.146560 5.379621 5.486714 6.798783 5.925324 0.000000 4.921848 6.184864 3.809535 2.108062 5.695945 1.105698 2.159698 3.356028 2.736906 3.319057 4.531376 2.766884 2.789450 4.829520 4.097795 2.916302 3.707478 6.235895 7.115518 3.893974 4.526180 6.832817 4.604467 1.786621 0.000000 7.521128 9.000265 2.088149 2.156495 4.472847 2.680366 2.967359 1.118079 3.003575 2.737660 3.956013 4.254703 4.434604 5.004312 5.110753 5.037358 5.494725 6.253465 6.576493 6.433610 6.803964 5.758478 7.205185 2.687824 3.743206 0.000000 6.699852 8.363959 2.063969 2.110910 4.694442 3.385579 3.801962 1.100396 2.645870 3.291165 4.481758 5.228277 3.942058 5.752904 6.046391 4.340325 5.132765 6.941471 7.062294 5.722658 6.349566 6.024220 6.597894 3.821517 4.196318 1.819498 0.000000 6.194565 6.620328 4.352864 2.160699 7.003639 2.761685 4.184947 2.982438 1.118378 4.763301 6.206046 5.287072 2.162184 6.987088 6.579773 3.431624 2.650571 8.398940 8.992947 4.594032 4.051613 8.323761 4.845306 2.595149 3.061098 3.093466 3.225112 0.000000 5.674837 6.585252 3.845645 2.089901 6.569623 3.410166 4.545927 2.569495 1.108784 4.668987 6.055818 5.862596 2.157952 7.095068 6.996855 3.023769 3.077895 8.428504 8.790504 4.280243 4.323735 7.912003 4.809628 3.734716 3.763240 3.154801 2.241243 1.784190 0.000000 6.748600 8.239074 4.630717 4.149187 5.331110 2.732264 2.176643 4.791469 5.166393 3.432051 3.946597 1.097170 5.417441 3.441939 2.160724 5.381786 6.233182 4.670869 5.877998 6.168048 6.932014 6.102498 6.903222 2.884935 2.628593 4.824286 5.855257 5.293291 6.129769 0.000000 8.155689 10.189458 5.345498 5.892980 4.670884 4.722607 3.459214 6.099160 7.176853 3.946194 3.485222 2.167943 7.536613 2.189451 1.095846 7.249011 8.527504 2.758327 4.144542 8.010182 9.191000 4.888962 8.955134 5.023350 4.829622 6.130935 7.125100 7.450816 7.981680 2.499620 0.000000 2.907770 4.999124 3.975711 2.574476 5.978009 3.199905 3.884945 3.657237 2.740454 4.174743 5.287939 4.836753 2.169587 6.010640 5.808954 1.094792 3.429336 7.252330 7.754317 2.180113 3.919317 7.144707 3.442429 4.165830 2.843357 4.632860 3.840920 3.768243 3.114037 5.074125 6.659212 0.000000 5.721089 4.948120 6.473948 4.092963 9.071533 4.488901 5.999727 5.217464 2.769067 6.777597 8.199106 6.865619 2.181909 8.834575 8.228045 3.437317 1.096182 10.258222 10.958766 3.908713 2.168966 10.371423 3.429515 4.404189 4.182546 5.496697 5.315313 2.422270 3.222859 6.592235 8.964639 4.338271 0.000000 9.489143 11.999022 5.868757 7.256334 3.953427 6.440347 4.941266 7.044446 8.690715 4.667934 3.460176 4.138661 9.209211 2.188355 2.754875 8.780258 10.386503 1.096337 2.175018 9.609814 11.103390 3.440575 10.747567 6.881579 6.756203 7.122631 7.906974 9.113975 9.274974 4.855572 2.543249 7.960222 10.876328 0.000000 10.450625 13.273251 6.083985 8.075840 3.423260 7.674186 6.176596 7.486861 9.540274 5.328804 3.883379 5.887665 10.224829 3.451830 4.686113 9.747638 11.543514 2.177757 1.094528 10.678197 12.345175 2.192262 11.948871 8.220159 8.179718 7.628409 8.094318 10.086215 9.861508 6.831010 4.882088 8.773103 12.048746 2.533572 0.000000 4.980187 2.886803 8.217816 5.876884 10.614814 6.119046 7.507132 7.185221 4.741131 8.372105 9.693678 8.146647 3.451034 10.172983 9.454703 3.918343 2.184747 11.544960 12.320232 3.428622 1.093826 11.844592 2.166753 6.259279 5.424944 7.667262 7.281227 4.751888 5.172935 7.728933 10.055518 5.013092 2.508285 12.060330 13.376360 0.000000 9.808930 12.662971 4.686164 7.008555 2.076564 7.063696 5.770685 6.121326 8.389252 4.514079 3.316620 6.084799 9.236877 3.890783 5.320539 8.834620 10.623722 3.428955 2.197165 9.904737 11.533937 1.096899 11.209065 7.682453 7.743396 6.355987 6.446939 9.016378 8.448317 7.170358 5.975455 7.807667 11.094058 4.355130 2.525631 12.596069 0.000000 C18H14Cl2N2O 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 0 331.1113999999998 AuxInfo=1/0/N:19,18,17,15,12,21,22,16,9,6,8,13,14,7,23,20,11,10,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2/rA:37ClClONN2CC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;s6;s3s4;s4;s3s7;s5s10;s7;s9;s11;s12s14;s13;s13;s14;s18;s1s16;s17;s5s19;s2s20s21;s6;s6;s8;s8;s9;s9;s12;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4599906 0.0918502 0.0854247 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= 15225 NPrTT= 76768 LenC2= 12377 LenP2D= 38674. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 3.54D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 254 254 254 254 254 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1797.53234630160 -1797.57564387299 -0.043297571389 -1797.73830821876 -0.162664345773 -1797.75273141329 -0.014423194529 -1797.80209651795 -0.049365104654 -1797.80476720635 -0.002670688402 -1797.80513423352 -0.000367027170 -1797.80521676767 -0.000082534151 -1797.80522524141 -0.000008473739 -1797.80534719206 -0.000121950652 -1797.80535381025 -0.000006618192 -1797.80535229850 0.000001511749 -1797.80535411169 -0.000001813188 -1797.80535415006 -0.000000038366 -1797.80535415098 -0.000000000923 -1797.80535415123 -0.000000000249 -1797.80535415124 -0.000000000007 -1797.80535415131 -0.000000000076 -1797.80535415 18 1.790929909549e+03 -8.212731051670e+03 2.631804380609e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 247588 IEndB= 247588 NGot= 402653184 MDV= 402497587 LenX= 402497587 LenY= 402422070 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. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652536 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 114 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.65D-14 1.00D-09 XBig12= 5.92D+02 1.09D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.65D-14 1.00D-09 XBig12= 1.35D+02 2.13D+00. 111 vectors produced by pass 2 Test12= 1.65D-14 1.00D-09 XBig12= 1.00D+00 1.66D-01. 111 vectors produced by pass 3 Test12= 1.65D-14 1.00D-09 XBig12= 1.08D-03 2.70D-03. 98 vectors produced by pass 4 Test12= 1.65D-14 1.00D-09 XBig12= 2.52D-07 3.66D-05. 15 vectors produced by pass 5 Test12= 1.65D-14 1.00D-09 XBig12= 2.23D-11 2.84D-07. 3 vectors produced by pass 6 Test12= 1.65D-14 1.00D-09 XBig12= 4.75D-15 6.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 560 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 312.539 32.671 211.498 39.867 -1.870 178.872 518.762 72.642 414.963 109.376 -14.211 392.022 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5009.100S 2018-04-11T10:02:40.000+02:00 -100.71383 -100.71151 -18.79237 -14.01822 -13.99564 -9.98753 -9.98407 -9.98377 -9.96925 -9.95519 -9.94596 -9.94500 -9.93937 -9.93627 -9.93574 -9.93039 -9.92862 -9.92704 -9.92512 -9.92420 -9.91725 -9.91676 -9.91066 -9.19275 -9.19043 -7.01884 -7.01654 -7.00473 -7.00412 -7.00245 -7.00175 -0.98071 -0.87023 -0.86252 -0.83703 -0.78312 -0.78149 -0.77581 -0.73870 -0.71468 -0.69855 -0.68697 -0.68345 -0.64816 -0.63528 -0.60008 -0.58053 -0.57267 -0.56230 -0.54214 -0.52187 -0.49202 -0.48488 -0.47199 -0.46981 -0.45460 -0.44007 -0.43875 -0.43593 -0.42174 -0.40881 -0.40289 -0.40001 -0.39183 -0.38917 -0.38587 -0.37564 -0.37143 -0.36830 -0.36218 -0.35639 -0.34468 -0.33867 -0.33510 -0.31935 -0.31482 -0.30325 -0.29489 -0.29302 -0.28633 -0.28522 -0.26622 -0.25265 -0.24035 -0.23130 -0.22658 -0.19731 -0.19420 -0.18988 -0.08179 -0.06398 -0.06043 -0.05280 -0.04687 -0.01550 0.01103 0.03091 0.04882 0.05999 0.07151 0.08317 0.09114 0.09363 0.10789 0.10991 0.11033 0.12088 0.12517 0.12957 0.13469 0.13511 0.14638 0.14886 0.15466 0.15946 0.16176 0.17149 0.17543 0.18590 0.19440 0.19754 0.20741 0.21397 0.21817 0.22781 0.23619 0.23940 0.24644 0.25170 0.25944 0.26245 0.27788 0.28057 0.28513 0.28689 0.29231 0.30295 0.30751 0.31909 0.32222 0.32563 0.33199 0.33311 0.33894 0.34097 0.34371 0.35348 0.35439 0.36149 0.36562 0.36721 0.37350 0.37530 0.37999 0.38447 0.38597 0.38866 0.39422 0.39901 0.40009 0.40589 0.41272 0.42391 0.42976 0.43730 0.44724 0.45013 0.45428 0.46123 0.47064 0.48943 0.50166 0.50802 0.51165 0.51608 0.53925 0.54939 0.55387 0.56251 0.58207 0.59723 0.60243 0.61205 0.62635 0.63069 0.64030 0.65435 0.65637 0.66941 0.67624 0.69265 0.69413 0.70230 0.71572 0.72893 0.73657 0.73868 0.76187 0.76796 0.78867 0.79673 0.82158 0.83414 0.84283 0.86864 0.89234 0.90460 0.91012 0.91752 0.92741 0.93508 0.95113 0.95781 0.95888 0.97055 0.97727 0.99264 1.01960 1.03368 1.03736 1.05273 1.09115 1.10676 1.11394 1.12205 1.12958 1.13732 1.15143 1.16800 1.17904 1.19784 1.21862 1.22479 1.26294 1.32398 1.33183 1.41080 1.41596 1.42210 1.45477 1.49715 1.53203 1.80765 5.84961 5.85219 5.88605 5.89218 5.91454 5.95056 8.74185 8.90088 22.26374 22.30561 22.46039 22.49459 22.50872 22.54545 22.55337 22.57876 22.59454 22.60207 22.62304 22.64044 22.66921 22.68609 22.72223 22.73918 22.76297 22.78407 31.51182 31.54880 41.56667 217.63709 217.81375 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 Cl Cl O N N C C 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 -0.012933 -0.008644 -0.196920 -0.130901 0.022238 -0.466167 0.319538 -0.294933 -0.491919 0.071133 -0.182339 -0.394892 0.497165 0.471037 -0.459636 -0.338957 -0.455665 -0.330528 -0.181058 -0.080438 -0.189957 -0.377684 -0.113934 0.211773 0.253923 0.202621 0.232879 0.205947 0.229660 0.231139 0.233906 0.306286 0.242607 0.245725 0.228911 0.258760 0.242256 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 Cl Cl O N N C C C C C C C C C C C C C C C C C C -0.012933 -0.008644 -0.196920 -0.130901 0.022238 -0.000471 0.319538 0.140567 -0.056313 0.071133 -0.182339 -0.163753 0.497165 0.471037 -0.225730 -0.032671 -0.213058 -0.084803 0.047854 -0.080438 0.068803 -0.135428 -0.113934 0.00000 -2.68156971e-01 1.25828984e+00 1.34482544e+00 3.12539368e+02 3.26707849e+01 2.11498412e+02 3.98671916e+01 -1.87005524e+00 1.78871959e+02 -10.8310 -5.7293 -2.0315 -0.0026 -0.0025 -0.0018 11.8954 20.9857 24.3387 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.2575 20.8715 24.2455 67.6557 89.4199 111.3857 130.5344 151.9012 172.6332 177.5271 188.2707 224.1210 238.0810 289.7009 298.8639 300.0149 326.1759 352.2643 408.3014 419.1560 425.5860 440.7473 445.1796 464.7610 482.8242 497.4464 533.8920 541.2388 570.0642 577.7659 625.7327 651.5211 662.8095 672.1338 674.0179 701.4013 754.5214 774.7572 807.6288 814.4399 841.9058 846.6846 859.9416 871.3296 908.5618 936.5072 940.7141 950.9451 955.2963 969.7932 986.4105 989.4266 994.5138 1003.6324 1036.7173 1058.1160 1067.7284 1109.4400 1130.1716 1142.5021 1146.3514 1168.7709 1193.0067 1196.9382 1200.7124 1218.2815 1229.7818 1245.5584 1248.1275 1272.7385 1296.5009 1319.1948 1337.6523 1352.5689 1373.2575 1377.9260 1383.6446 1398.4531 1403.6191 1428.6993 1444.7903 1452.2452 1462.0805 1468.2759 1479.5739 1506.2054 1545.1453 1573.4760 1596.2721 1597.1560 1622.5937 2834.6206 2864.6961 2877.5393 2995.3078 3021.8472 3096.5506 3118.0718 3120.3136 3129.7908 3132.3136 3144.8158 3155.1372 3164.1739 3170.4077 7.8008 8.4005 7.2409 7.5412 5.2112 4.4222 4.7064 5.1029 4.8083 5.9724 12.4864 4.0060 4.3450 6.6170 3.0643 3.8466 2.7852 4.1721 6.8652 5.5966 3.9249 4.7523 3.7403 6.7027 5.5380 3.4566 6.1171 4.9065 4.6796 4.8800 5.7551 6.0247 5.4195 4.8738 6.5641 3.9100 5.0224 1.2657 2.4861 1.3667 5.5678 2.1157 5.1476 4.4030 1.3808 1.4026 6.5142 1.4138 1.3609 2.3002 1.3960 3.0116 1.7272 5.2978 2.3632 2.4158 3.1260 1.8347 2.1892 1.3565 1.5713 1.5737 1.6177 1.1968 1.9970 2.0795 1.9418 1.5978 1.5672 1.9712 1.6480 1.6934 5.1416 2.1235 2.8764 2.1668 2.0743 2.1566 1.8529 4.0472 2.4837 1.7735 1.4394 1.1379 1.1399 3.7907 7.3642 7.5797 6.1284 6.6131 7.3697 1.0713 1.0697 1.0708 1.0872 1.0860 1.0929 1.0867 1.0886 1.0908 1.0899 1.0974 1.0921 1.0992 1.0953 0.0006 0.0022 0.0025 0.0203 0.0246 0.0323 0.0472 0.0694 0.0844 0.1109 0.2608 0.1186 0.1451 0.3272 0.1613 0.2040 0.1746 0.3050 0.6743 0.5793 0.4188 0.5439 0.4367 0.8530 0.7606 0.5040 1.0273 0.8468 0.8960 0.9598 1.3276 1.5068 1.4028 1.2973 1.7570 1.1334 1.6846 0.4476 0.9554 0.5341 2.3252 0.8936 2.2428 1.9695 0.6716 0.7248 3.3965 0.7533 0.7317 1.2746 0.8003 1.7370 1.0065 3.1441 1.4965 1.5936 2.0997 1.3305 1.6475 1.0433 1.2166 1.2665 1.3566 1.0102 1.6963 1.8185 1.7302 1.4605 1.4384 1.8813 1.6321 1.7363 5.4205 2.2889 3.1959 2.4240 2.3398 2.4849 2.1509 4.8672 3.0546 2.2038 1.8129 1.4453 1.4702 5.0669 10.3589 11.0566 9.2005 9.9392 11.4320 5.0717 5.1723 5.2239 5.7471 5.8426 6.1741 6.2249 6.2445 6.2955 6.3004 6.3944 6.4056 6.4842 6.4868 0.1714 0.2618 1.5229 2.9893 0.0953 0.4893 1.9948 0.7791 1.9531 0.6102 1.0068 1.0221 4.5332 0.8790 2.2274 3.6772 13.4048 3.4949 0.6601 9.0848 0.3761 12.5186 5.4706 6.2169 4.3611 0.2145 1.0790 4.7169 4.6886 3.5019 2.3459 13.8743 7.6755 11.1295 15.8875 3.9755 5.4898 0.2034 34.9408 37.3148 8.4919 59.7590 37.7336 35.4669 24.0484 0.5951 65.2315 1.9479 1.8342 6.6826 1.3697 41.5195 1.9448 50.2418 6.4640 71.9063 82.2092 26.7821 67.0296 4.8902 24.9841 12.2401 15.1040 4.1482 42.7042 67.1148 26.5410 3.2585 9.8406 3.3039 21.6014 32.9284 10.8366 51.4440 39.3767 55.9525 9.0548 36.9435 1.9692 1.9916 54.8907 72.2974 15.6607 8.5463 12.5737 20.0232 28.8360 11.0833 4.4559 2.6918 3.8470 60.8316 41.0037 198.8374 14.5189 14.2660 26.5813 4.8624 17.5849 12.6121 8.5150 24.2221 3.5774 36.3215 4.4248 17 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 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