Gaussian 09 GINC-KIMIK2027 CBGUSER 000103802 EM64L-G09RevD.01 29-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 265.1658095999998 0 1 AuxInfo=1/0/N:19,20,17,18,15,16,12,13,11,9,10,6,7,5,8,14,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(17,18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:31FFFOC3C3C3CC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s5;s4s5;s6;s7;s9s10;s6;s7;s1s2s3s8;s9;s10;s12;s13;s15s17;s16s18;s8;s11;s12;s13;s15;s16;s17;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29331.inp" -scrdir="/scratch/" chk=000103802.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 000103802 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 19 19 19 16 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 18.9984033 18.9984033 18.9984033 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 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 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 1 2 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 15 15 16 16 17 17 18 18 19 20 14 14 14 8 31 6 7 8 9 12 10 13 14 21 11 15 11 16 22 17 23 18 24 19 25 20 26 19 27 20 28 29 30 1.3513 1.3529 1.3496 1.4277 0.9733 1.4048 1.4049 1.5053 1.4122 1.4048 1.4121 1.4048 1.5202 1.0918 1.4049 1.4047 1.4049 1.4049 1.09 1.395 1.0843 1.395 1.08 1.395 1.0881 1.3949 1.0881 1.3912 1.0862 1.3912 1.0864 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 8 6 6 7 5 5 9 5 5 10 4 4 4 5 5 14 6 6 11 7 7 11 9 9 10 6 6 17 7 7 18 1 1 1 2 2 3 9 9 19 10 10 20 12 12 19 13 13 20 15 15 17 16 16 18 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 31 7 8 8 9 12 12 10 13 13 5 14 21 14 21 21 11 15 15 11 16 16 10 22 22 17 23 23 18 24 24 2 3 8 3 8 8 19 25 25 20 26 26 19 27 27 20 28 28 17 29 29 18 30 30 107.6609 121.3854 119.3117 119.3029 119.3123 121.4252 119.2625 119.3061 121.4212 119.2727 109.7562 109.2513 103.0172 112.6471 112.5772 109.1288 119.3006 119.276 121.4235 119.3072 119.2724 121.4205 121.3884 119.3058 119.3058 120.744 123.7113 115.5302 120.7281 127.2539 111.2163 107.2491 107.9424 111.1833 107.5705 110.6038 112.0871 120.7387 120.5279 118.7334 120.7346 120.5196 118.7458 119.9894 120.0308 119.979 120.004 120.1347 119.8242 119.9896 119.9738 120.0366 119.9882 119.9685 120.0412 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 31 31 7 7 8 8 6 6 8 8 6 6 6 7 7 7 5 5 12 12 5 5 9 9 5 5 13 13 5 5 10 10 4 4 4 5 5 5 21 21 21 6 6 15 15 6 6 11 11 7 7 16 16 7 7 11 11 6 6 23 23 7 7 24 24 9 9 25 25 10 10 26 26 12 12 27 27 13 13 28 28 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 8 8 8 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 15 15 15 15 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 5 14 21 9 12 9 12 10 13 10 13 4 14 21 4 14 21 11 15 11 15 17 23 17 23 11 16 11 16 18 24 18 24 1 2 3 1 2 3 1 2 3 10 22 10 22 19 25 19 25 9 22 9 22 20 26 20 26 19 27 19 27 20 28 20 28 17 29 17 29 18 30 18 30 15 29 15 29 16 30 16 30 65.8868 -170.1402 -54.2278 0.0073 179.9961 179.9874 -0.0239 0.0016 -179.9998 -179.9785 0.0201 -146.4553 91.5763 -32.3428 33.5251 -88.4433 147.6377 -0.0162 179.9899 179.9948 0.0009 -179.996 -1.4464 -0.0072 178.5424 -0.0015 179.9938 179.9999 -0.0048 179.9973 11.1871 -0.0041 -168.8143 175.7444 56.703 -63.3374 -62.0022 178.9564 58.916 63.8028 -55.2386 -175.279 0.0167 -179.9922 -179.9895 0.0015 -0.0023 -179.9743 -179.996 0.0319 -0.0078 -179.9988 179.997 0.006 0.011 179.8899 -179.9938 -0.1149 0.0149 179.6811 -178.648 1.0182 0.007 -177.7736 170.4694 -7.3111 0.0099 -179.916 179.9824 0.0565 -0.0082 179.468 -179.8892 -0.413 -0.0162 179.9097 -179.6826 0.2433 -0.0009 -179.4767 177.7867 -1.6892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 186 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 31 31 31 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= 10153 NPrTT= 53103 LenC2= 9229 LenP2D= 30766. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.84D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00434 0.01315 0.01463 0.01578 0.01970 0.02000 0.02004 0.02005 0.02020 0.02041 0.02060 0.02087 0.02091 0.02098 0.02101 0.02160 0.02170 0.02171 0.02173 0.02175 0.02187 0.02237 0.03561 0.05453 0.06104 0.07807 0.08241 0.08749 0.14286 0.15929 0.15978 0.15999 0.15999 0.16000 0.16001 0.16003 0.16116 0.16509 0.19275 0.20362 0.21985 0.22009 0.22590 0.22613 0.23526 0.24347 0.24473 0.24853 0.24960 0.25025 0.25752 0.26539 0.31210 0.32339 0.34664 0.34813 0.35030 0.35036 0.35192 0.35241 0.35262 0.35273 0.35308 0.35664 0.36418 0.39815 0.40922 0.41008 0.41755 0.42440 0.43175 0.43413 0.44139 0.44636 0.44760 0.45571 0.45772 0.45812 0.46018 0.46667 0.47101 0.51357 0.52833 0.53770 0.56746 0.73397 RFO step: Lambda=-3.52405845D-07. 1 2 0.00112623 0.00000076 0.00000063 0.00000037 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 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 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 2.68131 2.66845 2.65672 2.77451 1.87111 2.71476 2.71608 2.89311 2.76192 2.73341 2.76432 2.73633 2.92009 2.08844 2.66741 2.72314 2.66771 2.72361 2.07381 2.63032 2.06604 2.62972 2.06048 2.62350 2.07179 2.62341 2.07191 2.71281 2.07008 2.71327 2.07040 2.06908 2.06945 1.89094 2.10361 2.06334 2.11516 2.08173 2.16352 2.03788 2.07728 2.16372 2.04215 2.00746 1.83914 1.88209 2.00394 1.90157 1.81685 2.08658 2.09491 2.10169 2.08980 2.09405 2.09933 2.12606 2.07872 2.07836 2.12327 2.10408 2.05517 2.11665 2.08590 2.08051 1.85663 1.86489 1.91848 1.86249 1.94364 2.00977 2.11358 2.06429 2.10531 2.11195 2.06441 2.10681 2.11201 2.08705 2.08403 2.11639 2.08363 2.08313 2.08425 2.10755 2.09132 2.08508 2.10608 2.09200 0.56259 2.78782 -1.56288 -0.05406 3.07594 3.03822 -0.11496 0.04714 -3.08607 -3.04366 0.10631 -2.40094 1.74318 -0.28605 0.69100 -1.44806 2.80589 0.02276 -3.12138 -3.10807 0.03098 3.12397 -0.05783 -0.02895 3.07243 -0.00891 3.13520 3.12488 -0.01419 -3.14101 0.01781 0.00881 -3.11556 3.06930 1.01625 -1.10701 -0.98653 -3.03958 1.12035 1.09071 -0.96233 -3.08559 0.01557 -3.13543 -3.12346 0.00872 -0.01192 3.13565 3.12710 -0.00851 -0.02251 3.12849 3.11656 -0.01563 0.00784 -3.14086 -3.13122 0.00326 0.00738 3.13409 -3.09509 0.03162 0.00320 -3.12965 3.12762 -0.00523 -0.01070 -3.13985 3.12478 -0.00438 0.00441 3.13738 -3.12990 0.00307 0.01327 -3.14064 -3.11346 0.01581 -0.01010 3.14005 3.12275 -0.01028 -0.00006 -0.00022 0.00032 -0.00006 -0.00002 0.00005 0.00001 0.00004 0.00002 0.00002 -0.00001 0.00007 0.00002 -0.00001 0.00001 0.00002 0.00001 0.00003 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00005 0.00000 0.00000 0.00000 0.00008 -0.00001 0.00005 -0.00005 -0.00001 0.00004 -0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00007 -0.00002 -0.00004 0.00002 -0.00002 0.00000 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00004 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00013 -0.00015 0.00030 -0.00020 -0.00001 -0.00013 -0.00014 -0.00005 -0.00005 -0.00007 -0.00006 0.00000 -0.00011 -0.00005 -0.00005 -0.00005 -0.00007 -0.00005 0.00000 -0.00006 -0.00001 -0.00010 -0.00004 -0.00005 0.00000 -0.00005 0.00000 -0.00007 -0.00002 -0.00006 -0.00002 -0.00003 -0.00002 -0.00006 0.00009 -0.00006 -0.00002 -0.00005 0.00010 -0.00004 -0.00001 0.00003 -0.00002 0.00011 0.00006 -0.00007 -0.00019 0.00014 -0.00006 0.00002 0.00001 -0.00003 -0.00003 -0.00002 0.00005 0.00001 -0.00002 0.00001 0.00006 -0.00001 -0.00005 0.00004 -0.00019 0.00015 0.00006 -0.00003 -0.00003 -0.00007 0.00021 -0.00013 0.00003 -0.00010 0.00007 0.00002 -0.00007 0.00006 -0.00001 0.00003 -0.00002 -0.00003 0.00005 -0.00001 -0.00003 0.00007 -0.00004 0.00002 0.00003 -0.00004 0.00180 0.00168 0.00160 0.00056 0.00052 0.00066 0.00062 -0.00020 -0.00020 -0.00030 -0.00031 0.00022 0.00021 0.00031 0.00033 0.00031 0.00041 -0.00051 -0.00046 -0.00047 -0.00042 0.00027 0.00045 0.00023 0.00041 -0.00023 -0.00021 -0.00023 -0.00020 0.00013 -0.00024 0.00012 -0.00025 -0.00057 -0.00075 -0.00073 -0.00051 -0.00070 -0.00067 -0.00048 -0.00067 -0.00065 0.00008 0.00004 0.00003 -0.00001 0.00027 0.00026 0.00031 0.00031 0.00030 0.00033 0.00027 0.00031 0.00016 0.00009 0.00018 0.00011 0.00012 0.00021 -0.00006 0.00003 0.00000 0.00006 0.00038 0.00043 0.00009 0.00011 0.00009 0.00011 -0.00003 0.00012 0.00005 0.00019 -0.00029 -0.00031 -0.00038 -0.00039 -0.00006 -0.00020 -0.00011 -0.00025 -0.00012 -0.00040 0.00053 -0.00003 -0.00003 0.00015 0.00005 0.00011 0.00008 0.00004 0.00000 0.00012 0.00016 -0.00002 0.00006 0.00006 0.00004 0.00006 0.00000 0.00004 0.00001 0.00001 0.00006 0.00002 0.00000 0.00003 0.00000 0.00006 0.00001 0.00011 0.00001 0.00002 0.00002 0.00057 -0.00002 0.00021 -0.00015 -0.00002 0.00012 -0.00010 0.00003 -0.00004 0.00002 0.00002 0.00061 -0.00009 -0.00010 -0.00018 -0.00028 0.00000 0.00009 -0.00009 0.00001 0.00004 -0.00005 0.00000 -0.00001 0.00001 0.00004 0.00012 -0.00015 -0.00006 0.00010 -0.00005 0.00012 -0.00009 0.00001 -0.00002 0.00008 -0.00009 -0.00002 0.00002 0.00001 -0.00003 0.00003 0.00001 0.00003 -0.00003 0.00000 0.00004 0.00003 -0.00007 -0.00004 0.00003 0.00000 0.00000 0.00003 -0.00003 -0.00076 -0.00039 -0.00047 0.00009 -0.00013 0.00079 0.00057 -0.00004 0.00020 -0.00077 -0.00053 0.00030 -0.00048 0.00006 0.00101 0.00023 0.00077 -0.00016 -0.00025 0.00004 -0.00004 0.00014 0.00052 -0.00008 0.00031 0.00007 0.00030 -0.00016 0.00007 -0.00018 0.00005 0.00006 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-0.00009 0.00030 -0.00022 0.00001 -0.00008 0.00008 -0.00002 -0.00004 0.00006 0.00002 0.00000 -0.00002 0.00000 0.00008 -0.00008 -0.00006 0.00010 -0.00004 0.00002 0.00006 -0.00008 0.00104 0.00128 0.00113 0.00065 0.00039 0.00145 0.00119 -0.00024 0.00000 -0.00107 -0.00084 0.00052 -0.00027 0.00037 0.00134 0.00055 0.00118 -0.00067 -0.00070 -0.00043 -0.00046 0.00041 0.00097 0.00015 0.00072 -0.00016 0.00009 -0.00038 -0.00013 -0.00005 -0.00020 0.00018 0.00004 -0.00086 -0.00125 -0.00119 -0.00036 -0.00075 -0.00070 -0.00080 -0.00119 -0.00114 0.00027 -0.00025 0.00031 -0.00022 0.00040 0.00022 0.00037 0.00018 0.00014 0.00067 -0.00011 0.00042 -0.00007 0.00022 0.00018 0.00047 0.00023 0.00049 -0.00032 -0.00006 -0.00002 -0.00011 0.00012 0.00004 -0.00002 0.00005 0.00017 0.00024 0.00024 0.00020 -0.00006 -0.00010 -0.00031 -0.00037 -0.00056 -0.00063 -0.00019 -0.00015 -0.00011 -0.00007 2.68106 2.66790 2.65756 2.77427 1.87106 2.71477 2.71599 2.89317 2.76194 2.73339 2.76427 2.73645 2.92015 2.08838 2.66741 2.72314 2.66769 2.72362 2.07381 2.63030 2.06605 2.62963 2.06050 2.62347 2.07178 2.62339 2.07191 2.71281 2.07007 2.71331 2.07040 2.06907 2.06945 1.89145 2.10368 2.06348 2.11498 2.08166 2.16373 2.03773 2.07730 2.16371 2.04215 2.00758 1.83981 1.88193 2.00365 1.90153 1.81651 2.08660 2.09501 2.10157 2.08979 2.09406 2.09933 2.12607 2.07869 2.07838 2.12337 2.10419 2.05498 2.11663 2.08581 2.08062 1.85681 1.86476 1.91845 1.86240 1.94393 2.00956 2.11358 2.06421 2.10538 2.11193 2.06437 2.10687 2.11203 2.08705 2.08402 2.11640 2.08371 2.08305 2.08418 2.10765 2.09128 2.08509 2.10614 2.09192 0.56363 2.78910 -1.56175 -0.05341 3.07633 3.03968 -0.11377 0.04690 -3.08608 -3.04474 0.10547 -2.40042 1.74291 -0.28568 0.69234 -1.44752 2.80708 0.02209 -3.12209 -3.10850 0.03051 3.12438 -0.05686 -0.02880 3.07315 -0.00907 3.13529 3.12450 -0.01433 -3.14106 0.01761 0.00899 -3.11552 3.06844 1.01501 -1.10820 -0.98690 -3.04033 1.11965 1.08991 -0.96353 -3.08673 0.01585 -3.13569 -3.12315 0.00850 -0.01152 3.13587 3.12747 -0.00833 -0.02237 3.12916 3.11645 -0.01521 0.00776 -3.14064 -3.13105 0.00373 0.00761 3.13458 -3.09541 0.03156 0.00318 -3.12976 3.12774 -0.00520 -0.01072 -3.13980 3.12495 -0.00413 0.00465 3.13757 -3.12996 0.00296 0.01297 -3.14102 -3.11402 0.01518 -0.01029 3.13990 3.12265 -0.01035 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000321 0.000035 0.005460 0.001126 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.099503e-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 1 2 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 15 15 16 16 17 17 18 18 19 20 14 14 14 8 31 6 7 8 9 12 10 13 14 21 11 15 11 16 22 17 23 18 24 19 25 20 26 19 27 20 28 29 30 1.4189 1.4121 1.4059 1.4682 0.9901 1.4366 1.4373 1.531 1.4615 1.4465 1.4628 1.448 1.5452 1.1052 1.4115 1.441 1.4117 1.4413 1.0974 1.3919 1.0933 1.3916 1.0904 1.3883 1.0963 1.3882 1.0964 1.4356 1.0954 1.4358 1.0956 1.0949 1.0951 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-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 = 0.0001|-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 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 8 6 6 7 5 5 9 5 5 10 4 4 4 5 5 14 6 6 11 7 7 11 9 9 10 6 6 17 7 7 18 1 1 1 2 2 3 9 9 19 10 10 20 12 12 19 13 13 20 15 15 17 16 16 18 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 31 7 8 8 9 12 12 10 13 13 5 14 21 14 21 21 11 15 15 11 16 16 10 22 22 17 23 23 18 24 24 2 3 8 3 8 8 19 25 25 20 26 26 19 27 27 20 28 28 17 29 29 18 30 30 108.343 120.528 118.2204 121.1898 119.2746 123.9603 116.762 119.0195 123.9721 117.0067 115.0188 105.3748 107.8358 114.8173 108.9522 104.098 119.5523 120.0298 120.4177 119.737 119.9803 120.2826 121.8144 119.102 119.0814 121.6546 120.5547 117.7523 121.275 119.5131 119.2046 106.377 106.8502 109.9205 106.713 111.3622 115.1516 121.099 118.2749 120.6252 121.0057 118.2819 120.7111 121.0092 119.5792 119.4062 121.2604 119.3833 119.3544 119.4185 120.7537 119.824 119.4661 120.6695 119.8625 -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 = 0.0001|-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|-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 31 31 31 7 7 8 8 6 6 8 8 6 6 6 7 7 7 5 5 12 12 5 5 9 9 5 5 13 13 5 5 10 10 4 4 4 5 5 5 21 21 21 6 6 15 15 6 6 11 11 7 7 16 16 7 7 11 11 6 6 23 23 7 7 24 24 9 9 25 25 10 10 26 26 12 12 27 27 13 13 28 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 8 8 8 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 15 15 15 15 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 5 14 21 9 12 9 12 10 13 10 13 4 14 21 4 14 21 11 15 11 15 17 23 17 23 11 16 11 16 18 24 18 24 1 2 3 1 2 3 1 2 3 10 22 10 22 19 25 19 25 9 22 9 22 20 26 20 26 19 27 19 27 20 28 20 28 17 29 17 29 18 30 18 30 15 29 15 29 16 30 16 32.2342 159.7305 -89.5466 -3.0974 176.2385 174.0774 -6.5867 2.7008 -176.819 -174.3891 6.091 -137.5638 99.8768 -16.3894 39.5915 -82.9679 160.7658 1.3039 -178.8421 -178.0792 1.7748 178.9902 -3.3137 -1.6586 176.0375 -0.5106 179.6337 179.0425 -0.8132 -179.9665 1.0204 0.5047 -178.5083 175.8579 58.2271 -63.4269 -56.5241 -174.1549 64.1912 62.4932 -55.1376 -176.7915 0.8922 -179.647 -178.9612 0.4996 -0.6829 179.6596 179.1698 -0.4877 -1.2898 179.2493 178.5655 -0.8954 0.4491 -179.9582 -179.4058 0.1869 0.4227 179.5699 -177.3355 1.8117 0.1832 -179.3158 179.1992 -0.2998 -0.613 -179.9002 179.0365 -0.2507 0.2528 179.7585 -179.33 0.1757 0.7606 -179.9455 -178.3881 0.9059 -0.5785 179.9117 178.9206 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 265.1658095999998 AuxInfo=1/0/N:19,20,17,18,15,16,12,13,11,9,10,6,7,5,8,14,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(17,18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:31FFFOC3C3C3CC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s5;s4s5;s6;s7;s9s10;s6;s7;s1s2s3s8;s9;s10;s12;s13;s15s17;s16s18;s8;s11;s12;s13;s15;s16;s17;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.177239 0.000000 2.184234 2.180379 0.000000 3.596963 2.762715 2.847801 0.000000 2.927854 3.699571 2.915107 2.399445 0.000000 3.216379 4.532470 3.944862 3.634413 1.404826 0.000000 3.938986 4.499799 3.167283 2.778524 1.404937 2.450133 0.000000 2.370963 2.364061 2.382284 1.427749 1.505302 2.511972 2.511953 0.000000 4.379142 5.848367 4.926807 4.770718 2.431090 1.412163 2.828040 3.807641 0.000000 4.934337 5.823045 4.329322 4.155685 2.431051 2.827928 1.412096 3.807536 2.450227 0.000000 5.099683 6.375807 5.068912 4.960655 2.787474 2.431016 2.431050 4.292775 1.404909 1.404920 0.000000 3.067424 4.471382 4.476250 4.154013 2.450478 1.404785 3.739215 2.876450 2.430436 4.232645 3.710775 0.000000 4.444254 4.404759 2.995688 2.505116 2.450574 3.739215 1.404839 2.876304 4.232812 2.430552 3.710922 4.901052 0.000000 1.351260 1.352887 1.349587 2.404311 2.517778 3.359015 3.330884 1.520196 4.596206 4.575660 5.076119 3.540652 3.486996 0.000000 5.179944 6.851302 6.100928 6.007987 3.710852 2.430559 4.232707 4.942308 1.404734 3.739224 2.450485 2.785776 5.637512 5.652570 0.000000 6.097326 6.808237 5.114849 5.011610 3.710993 4.232770 2.430608 4.942339 3.739365 1.404909 2.450612 5.637521 2.785963 5.619353 4.901096 0.000000 4.140721 5.727916 5.743744 5.532053 3.724748 2.433741 4.883863 4.271105 2.808396 5.080983 4.213248 1.395016 6.148978 4.838805 2.412814 6.456483 0.000000 5.708458 5.650366 4.058746 3.769581 3.724684 4.883670 2.433548 4.270910 5.080902 2.808273 4.213136 6.148799 1.394960 4.780261 6.456235 2.412703 7.317377 0.000000 5.083862 6.801895 6.447614 6.325543 4.213292 2.808523 5.081021 5.129208 2.433638 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0.17189 1.17432 0.81382 0.74804 0.62487 0.93058 0.93277 0.76648 0.33701 0.23166 0.24393 1.17430 0.81394 0.75160 0.53913 0.92814 0.93747 0.77739 0.03293 0.17625 0.25045 1.17431 0.81389 0.75438 0.54147 0.91681 0.97830 0.74485 -0.03193 0.16393 0.22287 1.17466 0.81381 0.82750 0.18676 0.71495 0.79462 0.85717 0.08225 0.07711 0.08499 1.17434 0.81395 0.75244 0.55639 0.92544 0.93792 0.76842 0.07909 0.21951 0.24283 1.17433 0.81396 0.75079 0.55640 0.92775 0.93194 0.77606 0.11096 0.19779 0.24452 1.17437 0.81405 0.75493 0.52547 0.94228 0.92312 0.76224 0.10540 0.06011 0.22783 1.17437 0.81402 0.75373 0.53500 0.95170 0.92072 0.75621 0.17131 0.01285 0.23886 1.17436 0.81410 0.75462 0.51908 0.94754 0.91550 0.76728 0.13635 -0.00953 0.22724 1.17437 0.81408 0.75573 0.51788 0.93960 0.92607 0.76142 0.07150 0.04741 0.23020 0.52102 0.21208 0.51857 0.22941 0.52327 0.23966 0.51316 0.18135 0.52004 0.22885 0.52026 0.23030 0.52038 0.24220 0.52113 0.24116 0.52020 0.24203 0.52088 0.24437 0.49001 0.14320 -1.5576 -2.5808 -2.0958 3.6714 -102.2225 -112.5357 -113.9438 -4.6295 0.1749 -6.8758 7.3449 -2.9684 -4.3765 -4.6295 0.1749 -6.8758 -12.2926 -53.0157 -11.3942 -16.1709 -14.4799 4.3228 5.9797 15.2867 11.1077 6.4722 -2852.3859 -2592.7869 -336.5467 -20.3280 4.3968 -34.8162 -11.4896 -18.2800 16.3642 -920.0462 -666.4343 -515.7083 -19.2569 22.5326 8.5249 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 0 265.1658095999998 AuxInfo=1/0/N:19,20,17,18,15,16,12,13,11,9,10,6,7,5,8,14,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(17,18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:31FFFOC3C3C3CC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s5;s4s5;s6;s7;s9s10;s6;s7;s1s2s3s8;s9;s10;s12;s13;s15s17;s16s18;s8;s11;s12;s13;s15;s16;s17;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.266511 0.000000 2.268522 2.261035 0.000000 3.660222 2.787467 2.902232 0.000000 2.966688 3.820741 3.125512 2.529968 0.000000 3.369423 4.665719 4.272501 3.724781 1.436588 0.000000 3.935459 4.682620 3.354464 3.024703 1.437288 2.495445 0.000000 2.427982 2.443649 2.492169 1.468206 1.530970 2.547090 2.586267 0.000000 4.593127 6.061412 5.353225 4.914242 2.500665 1.461544 2.882397 3.890148 0.000000 5.014208 6.072772 4.658219 4.414987 2.499100 2.877555 1.462817 3.915134 2.467029 0.000000 5.262229 6.619963 5.484316 5.157764 2.860474 2.482654 2.486226 4.387838 1.411532 1.411693 0.000000 3.314320 4.612205 4.836170 4.261998 2.545116 1.446460 3.845150 2.975891 2.476333 4.320780 3.773130 0.000000 4.412552 4.649646 3.026339 2.916752 2.547235 3.846833 1.448001 3.044132 4.327601 2.481982 3.779538 5.088154 0.000000 1.418888 1.412084 1.405877 2.397175 2.591828 3.514486 3.406723 1.545247 4.823170 4.743493 5.291025 3.753227 3.549291 0.000000 5.485969 7.096475 6.599897 6.156048 3.818008 2.514093 4.323403 5.058392 1.441021 3.780121 2.475610 2.834636 5.768203 5.941489 0.000000 6.180349 7.117084 5.440064 5.347511 3.817359 4.318722 2.514789 5.099123 3.779141 1.441273 2.474296 5.761282 2.840916 5.811787 4.948758 0.000000 4.452603 5.887683 6.153181 5.616983 3.810998 2.478473 4.972636 4.365642 2.837814 5.139299 4.249190 1.391904 6.311932 5.084865 2.438450 6.540467 0.000000 5.668586 5.929139 4.118262 4.181792 3.809581 4.968866 2.474958 4.434614 5.139535 2.837008 4.248620 6.306973 1.391590 4.860757 6.541201 2.439211 7.443268 0.000000 5.442055 7.035830 6.944087 6.452459 4.326340 2.890582 5.178662 5.255570 2.463851 4.930217 3.747176 2.461104 6.611711 6.059105 1.388295 6.205197 1.435559 7.555245 0.000000 6.460994 7.067355 5.233364 5.264518 4.324790 5.173678 2.888412 5.313045 4.929174 2.462899 3.745643 6.604923 2.464087 5.869269 6.205007 1.388250 7.554191 1.435799 7.390949 0.000000 2.624484 2.586545 3.362994 2.090688 2.159692 2.599432 3.459823 1.105157 4.038485 4.633169 4.828899 2.483696 4.097606 2.107393 4.971576 5.923798 3.801870 5.479188 4.890192 6.276278 0.000000 6.273282 7.707978 6.501555 6.217568 3.957792 3.475970 3.478769 5.484389 2.168763 2.168682 1.097412 4.643603 4.649370 6.367139 2.689898 2.687146 4.874711 4.873155 4.074128 4.071359 5.899412 0.000000 2.810378 3.815649 4.491335 3.920015 2.816545 2.212557 4.240630 2.646904 3.481138 5.004672 4.681175 1.093299 5.281005 3.224483 3.926058 6.431334 2.133055 6.601644 3.435245 7.109846 1.883778 5.623996 0.000000 4.087583 3.859933 2.369444 2.287536 2.798919 4.223965 2.200259 2.702649 4.995232 3.477179 4.675127 5.262116 1.090360 2.978160 6.421490 3.930835 6.586941 2.146186 7.098203 3.445308 3.781975 5.619424 5.227524 0.000000 6.457341 8.112538 7.449862 7.052658 4.683404 3.496077 4.938121 6.023757 2.185239 4.096250 2.686854 3.930855 6.345460 6.906595 1.096343 5.026599 3.441719 6.931731 2.163343 6.373436 6.013132 2.433431 5.022191 7.113964 0.000000 7.042788 8.128541 6.460327 6.373634 4.682375 4.932558 3.497143 6.057276 4.093858 2.185596 2.684633 6.337058 3.937222 6.794942 5.025361 1.096408 6.929672 3.442977 6.372245 2.164264 6.808538 2.429323 7.120710 5.027175 4.861525 0.000000 4.858458 6.181324 6.761175 6.231140 4.696667 3.466265 5.950109 4.994144 3.933083 6.211167 5.344316 2.154690 7.234794 5.583682 3.425047 7.621928 1.095439 8.422558 2.192047 8.604941 4.256637 5.950796 2.441970 7.407382 4.341961 8.024310 0.000000 6.256512 6.233471 4.409159 4.595373 4.696071 5.947373 3.463077 5.070915 6.212053 3.932516 5.344048 7.231197 2.152444 5.329413 7.623299 3.425483 8.423492 1.095611 8.606807 2.191839 6.141705 5.949286 7.423849 2.461177 8.026912 4.342904 9.370507 0.000000 6.389195 8.014848 7.993732 7.513176 5.421202 3.985323 6.248130 6.319008 3.461138 5.903750 4.636710 3.444804 7.687322 7.087230 2.163506 7.110447 2.196157 8.592710 1.094912 8.349630 5.888879 4.777540 4.322204 8.191339 2.506680 7.165557 2.518007 9.655295 0.000000 7.483758 8.049265 6.144150 6.246166 5.419879 6.242995 3.983346 6.379648 5.902193 3.460159 4.634654 7.680228 3.447284 6.883152 7.109734 2.162740 8.591284 2.196951 8.349123 1.095107 7.355654 4.773835 8.202646 4.335467 7.166117 2.506796 9.653062 2.518181 9.269860 0.000000 4.395130 3.760720 3.674011 0.990147 2.548302 3.669717 2.824733 2.012714 4.672191 4.053262 4.795879 4.366044 2.798892 3.244124 5.917210 4.922483 5.644478 3.940253 6.326122 4.886295 2.541982 5.797721 4.220105 2.447864 6.738201 5.903236 6.338466 4.426522 7.375587 5.846849 0.000000 0.3890238 0.3550394 0.2053975 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= 220 220 220 220 220 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 10153 NPrTT= 53103 LenC2= 9153 LenP2D= 30374. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.96D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 217 217 217 217 217 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -989.554137642899 -989.661141550269 -0.107003907370 -989.815336805853 -0.154195255584 -989.815917945772 -0.000581139919 -989.847611516904 -0.031693571132 -989.851981943499 -0.004370426595 -989.852241902841 -0.000259959342 -989.852281735729 -0.000039832888 -989.852284325800 -0.000002590071 -989.852017798837 0.000266526963 -989.852018150781 -0.000000351944 -989.852018055844 0.000000094937 -989.852018289564 -0.000000233720 -989.852018320746 -0.000000031182 -989.852018323780 -0.000000003034 -989.852018323918 -0.000000000138 -989.852018323942 -0.000000000024 -989.852018323979 -0.000000000037 -989.852018324 18 9.869137707132e+02 -5.465536936654e+03 1.916392343728e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 939524096 MDV= 632987088 LenX= 632987088 LenY= 632937363 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.12805229e-01 -1.01536375e+00 -8.24556850e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 9 9 9 8 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 -0.042292118 -0.000709270 0.027488117 0.009581807 0.048663789 -0.013259898 0.037258867 -0.013866668 0.030790627 0.020352888 0.030081716 -0.010383969 -0.006689073 0.008582694 0.002286643 0.014232242 0.018865346 -0.005383355 -0.005993004 0.024854768 -0.007706131 -0.008157525 -0.012792677 -0.013760737 0.008538863 -0.023746172 0.005487331 -0.016518007 -0.019230057 0.002877378 -0.001158477 -0.005444373 0.001492071 -0.034069569 0.011825297 -0.002134671 0.055061322 -0.003509082 0.017797637 0.002570565 -0.017384103 -0.036004734 -0.028399305 -0.004601420 0.001767093 0.025040342 -0.015079607 0.003395980 0.009825128 0.025907921 -0.007214761 -0.003388852 0.018842639 -0.005306223 -0.002482478 -0.031610247 0.008028272 -0.007955084 -0.032054140 0.005051496 -0.017450115 0.004200943 0.007723702 -0.000812965 -0.004439311 0.001089515 0.005342482 0.004578681 -0.000739122 -0.010843030 0.004333497 -0.004988899 0.001569838 -0.005626674 0.001405849 -0.003624160 -0.004588508 0.001806132 -0.004213531 0.004418968 -0.001040646 0.005060181 0.003324928 -0.000463975 -0.005790814 -0.002671322 0.000889248 0.004397183 -0.005298462 0.001170691 0.001006401 -0.005829092 -0.012160661 0.055061322 0.016308782 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -989.892401982143 -989.892563866109 -0.000161883966 -989.892554854576 0.000009011533 -989.892566498832 -0.000011644256 -989.892572766101 -0.000006267269 -989.892569592606 0.000003173494 -989.892573430205 -0.000003837598 -989.892573373699 0.000000056506 -989.892573479009 -0.000000105309 -989.892573481394 -0.000000002385 -989.892573481453 -0.000000000059 -989.892573481460 -0.000000000007 -989.892573481 12 9.852048627843e+02 -5.378142449240e+03 1.873653723756e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 939524096 MDV= 632987088 LenX= 632987088 LenY= 632937363 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13103 0.86124 1.03165 0.90819 1.24006 1.41288 1.25611 0.41052 0.49920 0.40983 1.13103 0.86123 1.03234 0.90948 1.40664 1.11790 1.38426 0.49812 0.33496 0.47564 1.13103 0.86123 1.03209 0.90815 1.17196 1.40545 1.33395 0.36342 0.49140 0.44881 1.13235 0.85943 0.94540 0.92319 1.17008 1.16812 1.10064 0.40824 0.38312 0.33824 1.17431 0.81379 0.74005 0.44831 0.91877 0.85918 0.81921 -0.02011 -0.08652 0.20929 1.17435 0.81375 0.74969 0.50925 0.91772 0.90548 0.77565 -0.06322 -0.20392 0.20505 1.17436 0.81372 0.74821 0.50928 0.92210 0.90204 0.77311 -0.05598 -0.19087 0.21644 1.17435 0.81396 0.73370 0.67503 0.86604 0.90756 0.80626 0.15959 0.09911 0.10140 1.17433 0.81376 0.75260 0.45015 0.93002 0.90599 0.77684 -0.08017 -0.36637 0.18632 1.17434 0.81375 0.75230 0.45357 0.93172 0.90427 0.77582 -0.08202 -0.37370 0.18499 1.17435 0.81383 0.74921 0.62931 0.92873 0.93380 0.75576 0.35375 0.21845 0.24663 1.17435 0.81398 0.75120 0.55186 0.91528 0.93424 0.76964 0.04216 0.16455 0.25032 1.17436 0.81395 0.75304 0.56315 0.90071 0.96141 0.75710 0.00730 0.19031 0.24461 1.17494 0.81373 0.82616 0.27490 0.68464 0.77728 0.80320 0.07770 0.07332 0.08393 1.17438 0.81398 0.75337 0.56210 0.91427 0.93743 0.76080 0.08492 0.19970 0.24517 1.17437 0.81397 0.75234 0.56623 0.92386 0.92535 0.76490 0.11537 0.18020 0.24509 1.17442 0.81409 0.75523 0.54254 0.93814 0.91405 0.74980 0.09650 0.04622 0.23558 1.17441 0.81408 0.75452 0.54695 0.94654 0.90630 0.75071 0.15305 -0.01117 0.23486 1.17440 0.81413 0.75380 0.53934 0.94465 0.90594 0.75751 0.12649 -0.00606 0.23622 1.17441 0.81413 0.75409 0.54025 0.93755 0.91341 0.75598 0.06887 0.04693 0.23640 0.51483 0.22806 0.51512 0.23677 0.51833 0.25584 0.51217 0.17826 0.51601 0.23581 0.51609 0.23603 0.51552 0.25255 0.51547 0.25144 0.51542 0.24941 0.51557 0.25050 0.48103 0.15291 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 F F F O 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 -0.160717 -0.151608 -0.147495 -0.428796 0.123728 0.216200 0.187586 -0.337010 0.456540 0.464948 -0.803812 -0.367588 -0.365942 0.410204 -0.446124 -0.461695 -0.266575 -0.270251 -0.246436 -0.242017 0.257114 0.248115 0.225823 0.309568 0.248180 0.247882 0.231934 0.233086 0.235171 0.233929 0.366058 0.00000 -6.21840164e-01 -1.69284097e+00 -5.75056871e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5806 -4.3028 -1.4616 4.8113 -98.7887 -115.1499 -118.2677 -6.1981 0.2040 -4.1080 11.9467 -4.4145 -7.5323 -6.1981 0.2040 -4.1080 -19.2470 -85.1485 2.2116 -21.4093 -22.0983 5.8767 4.3767 2.9659 18.7990 6.3717 -2896.4883 -2859.1479 -364.5712 -64.4331 -11.5441 -84.1763 26.7248 -33.9547 58.1206 -965.5902 -690.7524 -588.4246 -11.6336 23.6144 -9.8384 0 -989.8925735 9.547E-9 7.311E-5 8.8821112,-3.2820509,-5.6000603,-4.6081011,0.1516485,-3.054231 C01 [X(C16H11F3O1)] -0.6218402 -1.692841 -0.5750569 @ 0.000051762 -0.000019716 -0.000032820 0.000004257 -0.000206231 0.000076546 0.000273912 -0.000065924 0.000157689 -0.000104658 -0.000094915 0.000009389 -0.000008718 -0.000014361 -0.000005421 0.000003853 0.000010825 -0.000017680 -0.000059610 -0.000032778 -0.000007668 0.000158826 0.000067816 -0.000034449 -0.000009023 0.000023868 0.000003455 -0.000003817 0.000035380 -0.000014623 0.000004017 -0.000028124 -0.000021951 -0.000001463 -0.000020899 0.000028783 0.000085579 0.000002313 0.000004235 -0.000372382 0.000300200 -0.000157816 -0.000020408 -0.000016494 0.000016851 0.000022330 -0.000019506 0.000031747 0.000001782 0.000034095 0.000007567 -0.000013492 0.000066518 -0.000004332 -0.000004081 -0.000038015 -0.000002072 -0.000021257 -0.000047898 -0.000009075 0.000004159 0.000012457 0.000021445 -0.000002613 0.000000056 0.000008181 -0.000020072 0.000003385 -0.000006145 -0.000004615 0.000018722 -0.000006630 0.000005865 -0.000003854 -0.000003658 -0.000001632 -0.000002772 -0.000017823 -0.000003348 -0.000002347 -0.000004064 0.000006572 -0.000012454 -0.000005860 -0.000005066 0.000005601 0.000008164 0.000010438 0.000004239 -0.000004473 0.000022904 0.000040811 -0.000017493 265.1658095999998 AuxInfo=1/0/N:19,20,17,18,15,16,12,13,11,9,10,6,7,5,8,14,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(17,18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:31FFFOC3C3C3CC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s5;s4s5;s6;s7;s9s10;s6;s7;s1s2s3s8;s9;s10;s12;s13;s15s17;s16s18;s8;s11;s12;s13;s15;s16;s17;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000103802 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C16H11F3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 265.1658095999998 0 1 AuxInfo=1/0/N:19,20,17,18,15,16,12,13,11,9,10,6,7,5,8,14,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(17,18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:31FFFOC3C3C3CC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s5;s4s5;s6;s7;s9s10;s6;s7;s1s2s3s8;s9;s10;s12;s13;s15s17;s16s18;s8;s11;s12;s13;s15;s16;s17;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30042.inp" -scrdir="/scratch/" chk=000103802-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000103802 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 19 19 19 16 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 18.9984033 18.9984033 18.9984033 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 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 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| 0.000461 0.000090 0.016909 0.004630 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.174101e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1529.3912629961 222 524 222 71 71 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 31 31 31 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 0 265.1658095999998 AuxInfo=1/0/N:19,20,17,18,15,16,12,13,11,9,10,6,7,5,8,14,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(17,18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:31FFFOC3C3C3CC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s5;s4s5;s6;s7;s9s10;s6;s7;s1s2s3s8;s9;s10;s12;s13;s15s17;s16s18;s8;s11;s12;s13;s15;s16;s17;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.266511 0.000000 2.268522 2.261035 0.000000 3.660222 2.787467 2.902232 0.000000 2.966688 3.820741 3.125512 2.529968 0.000000 3.369423 4.665719 4.272501 3.724781 1.436589 0.000000 3.935460 4.682620 3.354465 3.024703 1.437288 2.495445 0.000000 2.427982 2.443650 2.492170 1.468206 1.530970 2.547091 2.586267 0.000000 4.593126 6.061411 5.353226 4.914242 2.500665 1.461543 2.882397 3.890148 0.000000 5.014208 6.072772 4.658219 4.414986 2.499100 2.877555 1.462817 3.915134 2.467030 0.000000 5.262229 6.619963 5.484316 5.157763 2.860474 2.482653 2.486225 4.387838 1.411533 1.411694 0.000000 3.314320 4.612205 4.836171 4.261997 2.545116 1.446460 3.845150 2.975891 2.476332 4.320780 3.773130 0.000000 4.412551 4.649646 3.026339 2.916752 2.547234 3.846832 1.448001 3.044132 4.327601 2.481981 3.779537 5.088154 0.000000 1.418888 1.412084 1.405878 2.397175 2.591828 3.514486 3.406723 1.545247 4.823170 4.743492 5.291024 3.753227 3.549291 0.000000 5.485968 7.096474 6.599897 6.156047 3.818008 2.514092 4.323402 5.058391 1.441021 3.780121 2.475610 2.834635 5.768202 5.941489 0.000000 6.180349 7.117084 5.440064 5.347512 3.817360 4.318722 2.514789 5.099124 3.779142 1.441273 2.474296 5.761282 2.840917 5.811788 4.948757 0.000000 4.452603 5.887682 6.153182 5.616982 3.810998 2.478474 4.972636 4.365641 2.837814 5.139300 4.249190 1.391904 6.311932 5.084864 2.438451 6.540468 0.000000 5.668587 5.929139 4.118263 4.181792 3.809582 4.968866 2.474958 4.434615 5.139535 2.837008 4.248620 6.306973 1.391591 4.860758 6.541201 2.439211 7.443269 0.000000 5.442055 7.035830 6.944087 6.452459 4.326340 2.890582 5.178662 5.255570 2.463851 4.930217 3.747177 2.461104 6.611711 6.059105 1.388296 6.205197 1.435560 7.555245 0.000000 6.460995 7.067356 5.233365 5.264518 4.324790 5.173678 2.888412 5.313045 4.929175 2.462899 3.745643 6.604923 2.464087 5.869270 6.205007 1.388250 7.554192 1.435799 7.390950 0.000000 2.624483 2.586545 3.362995 2.090688 2.159692 2.599432 3.459823 1.105157 4.038484 4.633169 4.828899 2.483696 4.097605 2.107393 4.971575 5.923798 3.801870 5.479189 4.890192 6.276279 0.000000 6.273283 7.707979 6.501556 6.217568 3.957793 3.475970 3.478769 5.484389 2.168764 2.168683 1.097413 4.643603 4.649370 6.367139 2.689898 2.687146 4.874712 4.873155 4.074129 4.071359 5.899412 0.000000 2.810377 3.815649 4.491335 3.920014 2.816545 2.212557 4.240630 2.646904 3.481138 5.004673 4.681175 1.093300 5.281004 3.224483 3.926058 6.431334 2.133055 6.601645 3.435245 7.109846 1.883778 5.623997 0.000000 4.087584 3.859933 2.369445 2.287536 2.798919 4.223965 2.200260 2.702649 4.995232 3.477179 4.675127 5.262116 1.090360 2.978160 6.421490 3.930836 6.586941 2.146186 7.098203 3.445308 3.781975 5.619424 5.227525 0.000000 6.457341 8.112538 7.449863 7.052658 4.683404 3.496077 4.938121 6.023757 2.185240 4.096250 2.686854 3.930855 6.345460 6.906596 1.096343 5.026600 3.441720 6.931732 2.163344 6.373436 6.013132 2.433432 5.022191 7.113965 0.000000 7.042788 8.128541 6.460326 6.373634 4.682375 4.932558 3.497142 6.057276 4.093859 2.185596 2.684633 6.337058 3.937222 6.794942 5.025361 1.096407 6.929672 3.442976 6.372245 2.164264 6.808537 2.429323 7.120710 5.027175 4.861525 0.000000 4.858458 6.181325 6.761176 6.231139 4.696667 3.466266 5.950109 4.994144 3.933083 6.211168 5.344316 2.154691 7.234794 5.583682 3.425048 7.621929 1.095438 8.422558 2.192047 8.604941 4.256637 5.950797 2.441971 7.407382 4.341961 8.024310 0.000000 6.256512 6.233471 4.409159 4.595373 4.696071 5.947374 3.463077 5.070915 6.212054 3.932516 5.344048 7.231198 2.152444 5.329414 7.623299 3.425484 8.423493 1.095611 8.606808 2.191840 6.141705 5.949287 7.423849 2.461177 8.026913 4.342904 9.370508 0.000000 6.389195 8.014848 7.993732 7.513176 5.421202 3.985323 6.248130 6.319007 3.461138 5.903751 4.636710 3.444804 7.687321 7.087230 2.163506 7.110447 2.196157 8.592710 1.094912 8.349630 5.888878 4.777540 4.322204 8.191339 2.506680 7.165557 2.518007 9.655295 0.000000 7.483757 8.049265 6.144150 6.246165 5.419878 6.242995 3.983346 6.379648 5.902193 3.460158 4.634654 7.680228 3.447284 6.883152 7.109734 2.162740 8.591284 2.196950 8.349123 1.095106 7.355654 4.773834 8.202646 4.335466 7.166117 2.506795 9.653062 2.518181 9.269860 0.000000 4.395130 3.760721 3.674012 0.990147 2.548302 3.669718 2.824733 2.012714 4.672192 4.053262 4.795878 4.366044 2.798892 3.244125 5.917210 4.922483 5.644478 3.940253 6.326123 4.886295 2.541982 5.797721 4.220105 2.447864 6.738202 5.903236 6.338466 4.426522 7.375587 5.846849 0.000000 C16H11F3O 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 0 265.1658095999998 AuxInfo=1/0/N:19,20,17,18,15,16,12,13,11,9,10,6,7,5,8,14,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(17,18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:31FFFOC3C3C3CC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s5;s4s5;s6;s7;s9s10;s6;s7;s1s2s3s8;s9;s10;s12;s13;s15s17;s16s18;s8;s11;s12;s13;s15;s16;s17;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3890238 0.3550394 0.2053975 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= 10153 NPrTT= 53103 LenC2= 9153 LenP2D= 30374. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.96D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 217 217 217 217 217 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -989.606242973835 -989.704927392587 -0.098684418752 -989.838304426582 -0.133377033994 -989.845564566656 -0.007260140075 -989.887533287995 -0.041968721339 -989.891995054264 -0.004461766269 -989.892252590778 -0.000257536514 -989.892339393927 -0.000086803148 -989.892341675734 -0.000002281807 -989.892598802667 -0.000257126933 -989.892599293897 -0.000000491230 -989.892599233715 0.000000060181 -989.892599413575 -0.000000179859 -989.892599418087 -0.000000004512 -989.892599420215 -0.000000002127 -989.892599420238 -0.000000000024 -989.892599420289 -0.000000000051 -989.892599420 17 9.852047151430e+02 -5.378142470913e+03 1.873653893354e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082045. IVT= 169492 IEndB= 169492 NGot= 939524096 MDV= 632986724 LenX= 632986724 LenY= 632936999 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= 24753 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311921880. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.12D-14 1.04D-09 XBig12= 9.02D+02 1.87D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.12D-14 1.04D-09 XBig12= 1.58D+02 1.78D+00. 93 vectors produced by pass 2 Test12= 1.12D-14 1.04D-09 XBig12= 1.15D+00 1.02D-01. 93 vectors produced by pass 3 Test12= 1.12D-14 1.04D-09 XBig12= 5.10D-04 2.05D-03. 80 vectors produced by pass 4 Test12= 1.12D-14 1.04D-09 XBig12= 1.33D-07 2.83D-05. 16 vectors produced by pass 5 Test12= 1.12D-14 1.04D-09 XBig12= 1.40D-11 3.76D-07. 3 vectors produced by pass 6 Test12= 1.12D-14 1.04D-09 XBig12= 4.52D-15 8.54D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 471 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.493 48.363 225.733 9.088 -16.173 84.694 588.181 105.506 504.773 29.746 -50.636 139.224 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2539.900S 2017-07-29T09:05:46.000+02:00 -24.30625 -24.30482 -24.30179 -18.78888 -10.15185 -10.00090 -9.94129 -9.93974 -9.93856 -9.93311 -9.93219 -9.92320 -9.92209 -9.92101 -9.92074 -9.92022 -9.91845 -9.91783 -9.91687 -9.91117 -1.19123 -1.11537 -1.11153 -0.96275 -0.81885 -0.78597 -0.75336 -0.73756 -0.70421 -0.69447 -0.68461 -0.65038 -0.60705 -0.59469 -0.57325 -0.55545 -0.54645 -0.52518 -0.51813 -0.50252 -0.49207 -0.48438 -0.47261 -0.45176 -0.43024 -0.42709 -0.42396 -0.40921 -0.39580 -0.39045 -0.38945 -0.38111 -0.37765 -0.37414 -0.36390 -0.35969 -0.35727 -0.35304 -0.34609 -0.34401 -0.33596 -0.32395 -0.31585 -0.30876 -0.30113 -0.28409 -0.28249 -0.24630 -0.24093 -0.23497 -0.19224 -0.10917 -0.05881 -0.04499 -0.03030 0.00527 0.01272 0.04000 0.04668 0.06523 0.08070 0.08375 0.09221 0.09947 0.10704 0.10889 0.12235 0.12435 0.12697 0.13106 0.13653 0.16331 0.16748 0.18162 0.18520 0.19585 0.21003 0.21388 0.21728 0.22713 0.22852 0.23182 0.23990 0.25199 0.25715 0.26351 0.27226 0.27247 0.28738 0.29814 0.30175 0.30541 0.31803 0.33189 0.33840 0.34023 0.34485 0.35200 0.35540 0.36096 0.36300 0.36622 0.37045 0.37528 0.38254 0.38447 0.39226 0.39695 0.40205 0.40291 0.41116 0.42448 0.42804 0.43631 0.45578 0.46248 0.46982 0.48097 0.49074 0.49991 0.51961 0.52575 0.54060 0.54734 0.55657 0.56026 0.57676 0.60304 0.60725 0.62413 0.63036 0.63899 0.65677 0.67427 0.68858 0.73345 0.76245 0.77394 0.78957 0.79490 0.80632 0.82965 0.83126 0.83574 0.84739 0.86911 0.90937 0.92466 0.92853 0.94364 0.95917 0.96834 0.97943 0.98718 0.99510 1.00059 1.00892 1.02535 1.03684 1.05909 1.07805 1.12168 1.12975 1.13910 1.15453 1.16651 1.18478 1.19699 1.22121 1.24715 1.26964 1.27303 1.29626 1.35166 1.36700 1.38692 1.46270 1.48125 1.70783 1.84401 1.88268 2.13889 22.22917 22.33457 22.43779 22.49437 22.55097 22.56074 22.57572 22.61889 22.63369 22.66056 22.68487 22.71308 22.75182 22.76826 22.77928 22.80294 41.50823 52.92649 52.93635 53.03972 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 F F F O 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 -0.160720 -0.151636 -0.147439 -0.428780 0.123459 0.216184 0.187606 -0.336839 0.456512 0.465143 -0.803931 -0.367502 -0.365967 0.410234 -0.446164 -0.461786 -0.266671 -0.270208 -0.246414 -0.242036 0.257062 0.248148 0.225817 0.309670 0.248189 0.247902 0.231975 0.233063 0.235140 0.233931 0.366059 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 F F F O C C C C C C C C C C C C C C C C -0.160720 -0.151636 -0.147439 -0.062722 0.123459 0.216184 0.187606 -0.079777 0.456512 0.465143 -0.555783 -0.141685 -0.056297 0.410234 -0.197975 -0.213884 -0.034696 -0.037145 -0.011274 -0.008105 0.00000 -1.28107039e+00 1.25561766e+00 6.04527614e-01 2.63493216e+02 4.83625869e+01 2.25733078e+02 9.08827788e+00 -1.61734727e+01 8.46944667e+01 -4.9881 -0.0007 -0.0006 -0.0003 7.6657 11.5644 33.9869 51.6012 63.9116 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.9344 51.5878 63.9067 91.1861 118.4553 158.0110 203.9309 214.2096 222.7163 230.8831 245.8491 269.4364 297.7622 319.2049 381.0184 397.8228 401.8517 422.6676 450.9405 479.3678 497.8291 501.6026 535.3042 566.5380 589.0951 599.3549 628.3462 639.6375 655.1311 709.3618 742.4170 755.4497 767.2821 774.5509 809.4288 838.5977 861.1301 867.1412 876.9048 914.6474 935.2931 963.3854 973.9159 981.3502 991.4629 1002.2843 1018.8707 1022.5820 1029.9701 1037.6350 1055.4877 1106.1119 1145.9567 1164.8159 1175.5548 1192.5054 1202.8010 1253.0413 1257.7973 1285.6910 1293.3272 1323.6965 1336.1099 1367.2779 1377.3804 1393.1758 1416.1828 1434.8134 1446.4591 1453.4513 1493.0887 1538.3004 1566.5847 1586.6868 1629.9708 1634.3104 3020.9001 3119.0519 3124.6808 3126.0924 3137.4818 3138.8453 3156.0319 3161.3655 3169.5395 3201.0852 3580.1132 15.3836 5.6922 7.2704 5.1537 3.7606 4.2677 7.1057 2.8785 3.0261 4.0717 3.1189 6.1253 5.9996 4.5394 6.2915 6.5125 4.6324 5.0490 12.7636 2.8497 7.1490 3.5810 5.4509 3.5749 7.3143 6.0018 4.9056 6.3148 7.0618 5.4379 1.4907 3.0830 2.6988 1.5678 2.2955 4.7090 1.7440 4.9137 1.4659 6.2525 1.7262 1.4461 4.8449 1.4690 1.3909 1.4060 3.8262 8.4653 2.3991 2.6431 5.6194 2.3196 2.8800 1.3106 1.1454 1.1870 1.3171 1.5924 1.5567 2.0349 1.8097 2.2121 2.3017 1.7166 1.7899 1.8316 4.3740 9.6981 2.5863 2.0766 2.5992 6.0243 7.7042 5.4284 6.3497 5.9834 1.0821 1.0913 1.0869 1.0868 1.0883 1.0908 1.0942 1.0985 1.0997 1.0939 1.0666 0.0104 0.0089 0.0175 0.0252 0.0311 0.0628 0.1741 0.0778 0.0884 0.1279 0.1111 0.2620 0.3134 0.2725 0.5381 0.6073 0.4407 0.5314 1.5292 0.3858 1.0439 0.5309 0.9203 0.6760 1.4955 1.2703 1.1411 1.5222 1.7857 1.6122 0.4841 1.0367 0.9361 0.5542 0.8861 1.9511 0.7620 2.1769 0.6641 3.0819 0.8897 0.7908 2.7075 0.8335 0.8056 0.8322 2.3402 5.2154 1.4995 1.6767 3.6885 1.6721 2.2283 1.0477 0.9326 0.9946 1.1227 1.4731 1.4510 1.9819 1.7835 2.2836 2.4209 1.8907 2.0007 2.0946 5.1686 11.7633 3.1881 2.5847 3.4140 8.3992 11.1401 8.0521 9.9394 9.4160 5.8184 6.2553 6.2527 6.2575 6.3122 6.3321 6.4216 6.4687 6.5090 6.6040 8.0543 0.1492 0.6955 1.5724 1.1486 5.1577 10.4586 34.1988 46.4737 36.3178 18.3159 21.2814 3.7535 1.3441 1.1677 2.2183 1.3774 0.3741 7.8873 5.0847 2.1140 14.6493 1.6767 5.3740 5.0475 23.2421 7.0804 3.0317 0.1937 0.2103 10.2642 59.8728 1.4072 21.7683 41.5690 32.8180 7.2052 21.5407 9.9942 9.6273 9.2595 20.7456 10.4090 110.8083 26.1597 8.4145 15.4679 83.5595 211.9231 21.4849 21.9994 18.8530 0.4373 172.9086 13.8186 2.6729 3.0694 5.9030 30.1989 20.6157 10.5927 0.4088 0.8230 4.8632 18.0677 5.8442 2.3191 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