Gaussian 09 GINC-KIMIK2065 CBGUSER 000179913 EM64L-G09RevD.01 7-Oct-2017 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 459.0639191999999 0 1 AuxInfo=1/0/N:27,28,23,22,24,19,25,20,18,21,16,17,29,26,2,1,6,7,8,3,4,5,13,15,14,11,12,9,10/E:(17,18,19)(20,21,22)(26,27)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,26.1,27.1,28.1,29.1/rA:34ClClFFFFFFO1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3CC3C3CHHHHH/rB:;;;;;;;;;;;;s9s10;s11s12;s13;s14s16;s15s16;;s13;s1s17s19;s18s19;s20;s23;s2s20;s3s4s5s19;s24;s25s27;s6s7s8s24;s13;s22;s23;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16872.inp" -scrdir="/scratch/" chk=000179913.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 000179913 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 35 19 19 19 19 19 19 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 1 1 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 4 5 6 7 8 9 10 11 12 13 13 13 14 15 16 16 17 18 19 19 19 20 20 22 23 23 24 24 25 27 27 28 21 25 26 26 26 29 29 29 14 14 15 15 16 20 30 17 18 17 18 21 22 21 22 26 23 25 31 24 32 27 29 28 28 33 34 1.7004 1.7052 1.3403 1.3424 1.343 1.3413 1.3429 1.3442 1.2338 1.2099 1.217 1.2195 1.3574 1.4446 1.0572 1.4626 1.4693 1.4549 1.4406 1.4035 1.3973 1.4074 1.3982 1.4964 1.4008 1.4112 1.1043 1.4024 1.0949 1.402 1.5065 1.3957 1.3984 1.0947 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 20 9 9 10 11 11 12 13 13 17 14 14 16 15 15 16 21 21 22 13 13 23 1 1 17 18 18 19 20 20 24 23 23 27 2 2 20 3 3 3 4 4 5 24 24 28 25 25 27 6 6 6 7 7 8 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 20 30 30 10 17 17 12 18 18 17 18 18 16 21 21 16 22 22 22 26 26 23 25 25 17 19 19 19 31 31 24 32 32 27 29 29 20 28 28 4 5 19 5 19 19 28 33 33 27 34 34 7 8 24 8 24 24 126.1636 119.4596 114.143 123.5895 117.1044 119.297 125.2644 117.2456 117.4585 119.1657 124.3448 116.2648 120.8068 120.5667 118.6239 122.7899 116.4182 120.6574 119.0349 118.7556 122.1652 119.5685 120.1484 120.1779 121.3311 116.8244 121.8307 120.5413 118.5662 120.8836 119.1361 119.9818 120.8819 120.6184 118.1904 121.1908 119.3539 120.3712 120.2699 104.1907 104.0832 115.8986 104.1491 113.7639 113.4796 120.1615 120.9952 118.8428 119.6353 120.0357 120.3234 103.859 103.8004 116.1702 104.0462 114.0226 113.567 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 30 30 16 16 30 30 9 9 10 10 11 11 12 12 13 13 18 18 13 13 17 17 14 14 16 16 15 15 16 16 22 22 26 26 21 21 26 26 21 21 21 22 22 22 13 13 25 25 13 13 23 23 20 20 32 32 23 23 29 29 23 23 23 27 27 27 2 2 20 20 24 24 33 33 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 24 24 24 24 24 24 25 25 25 25 27 27 27 27 16 16 16 16 20 20 20 20 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 26 26 26 26 26 26 23 23 23 23 25 25 25 25 24 24 24 24 27 27 27 27 29 29 29 29 29 29 28 28 28 28 28 28 28 28 17 18 17 18 23 25 23 25 16 21 16 21 16 22 16 22 14 21 14 21 15 22 15 22 1 19 1 19 19 31 19 31 1 17 1 17 18 31 18 31 3 4 5 3 4 5 24 32 24 32 2 28 2 28 27 29 27 29 28 33 28 33 6 7 8 6 7 8 27 34 27 34 25 34 25 34 -173.33 1.0119 12.5661 -173.0919 78.9347 -104.7886 -106.6904 69.5864 21.6425 -158.9616 -157.2949 22.101 -154.6497 29.5483 27.2855 -148.5164 -24.0344 156.5583 161.1738 -18.2336 28.988 -155.3828 -156.521 19.1081 8.0242 -173.373 -172.5669 6.0359 168.5877 -10.3309 -7.3099 173.7715 -175.0124 6.3249 2.6204 -176.0423 -5.7604 173.133 176.6912 -4.4154 178.1641 -61.0687 57.7777 -4.2809 116.4863 -124.6673 176.0539 -3.7595 -0.2218 179.9648 4.9066 -175.9019 -178.8395 0.3521 0.0421 -179.7381 179.8537 0.0736 0.011 179.7417 179.7845 -0.4848 -177.4184 -56.6728 62.2948 2.8027 123.5483 -117.4841 178.8864 -0.2552 -0.2968 -179.4384 0.1165 179.2556 -179.6199 -0.4808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 96763 LenC2= 14431 LenP2D= 44519. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 2.20D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00381 0.00712 0.00874 0.01062 0.01263 0.01561 0.01568 0.01578 0.01611 0.01771 0.01866 0.01899 0.01979 0.02054 0.02065 0.02098 0.02104 0.02118 0.02132 0.02149 0.02384 0.03226 0.03307 0.04669 0.09263 0.09941 0.10310 0.10817 0.11087 0.11249 0.15925 0.15977 0.16004 0.16013 0.16346 0.21098 0.22282 0.22322 0.22982 0.23414 0.23740 0.23809 0.24397 0.24780 0.24819 0.24888 0.24966 0.24997 0.25031 0.25099 0.25168 0.25288 0.25464 0.25612 0.26209 0.28360 0.29890 0.30529 0.32351 0.32905 0.33431 0.33600 0.34293 0.34308 0.34363 0.35100 0.35645 0.36583 0.36817 0.38457 0.39300 0.40400 0.41089 0.42277 0.44508 0.44773 0.45038 0.45553 0.45894 0.46192 0.47296 0.50442 0.52297 0.52552 0.54840 0.56269 0.56905 0.57030 0.57703 0.70349 0.81878 0.90867 0.94811 0.98663 1.36962 RFO step: Lambda=-7.19306795D-09. 1 2 0.00052036 0.00000036 0.00000034 0.00000005 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 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 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 3.39596 3.41642 2.67048 2.67169 2.67537 2.67435 2.66582 2.69154 2.48200 2.41558 2.43904 2.44194 2.58525 2.69228 1.97113 2.79079 2.79167 2.75871 2.72678 2.68752 2.64041 2.68044 2.65965 2.85430 2.67513 2.67878 2.06613 2.65861 2.06774 2.67469 2.84263 2.65952 2.66036 2.06685 2.06549 2.24559 1.97590 2.05142 2.13155 2.06414 2.08695 2.17164 2.05829 2.05237 2.10275 2.17776 2.00263 2.07492 2.09718 2.11093 2.13265 2.02139 2.12561 2.06998 2.14344 2.06925 2.11517 2.09128 2.07050 2.11960 2.06093 2.10081 2.11963 2.06164 2.10183 2.09513 2.09473 2.09326 2.10841 2.09699 2.07693 2.08379 2.08068 2.11859 1.85263 1.85413 1.94048 1.86180 1.97841 1.96790 2.08599 2.10168 2.09552 2.08698 2.09057 2.10561 1.87011 1.84326 1.96018 1.85466 1.97034 1.95682 -2.87534 0.25624 0.10693 -3.04467 0.79956 -2.46351 -2.17684 0.84327 0.49605 -2.66399 -2.61047 0.51267 -2.71331 0.51705 0.47142 -2.58140 -0.30418 2.85601 2.84646 -0.27653 0.36698 -2.86864 -2.78411 0.26345 0.20009 -3.00808 -2.96033 0.11468 2.96767 -0.16052 -0.08554 3.06945 -3.12771 0.07826 -0.02148 -3.09869 -0.09466 3.03323 3.08076 -0.07453 -3.10264 -1.01722 1.10039 0.00361 2.08902 -2.07654 3.06460 -0.06497 0.04308 -3.08649 0.09663 -3.06206 3.11983 -0.03885 -0.02151 -3.11830 3.10807 0.01128 -0.00571 3.13233 3.09159 -0.05355 -2.35475 -0.23800 1.85613 0.83084 2.94759 -1.24147 3.13673 0.00419 0.01220 -3.12034 0.01037 -3.14036 -3.12768 0.00477 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00004 0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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2.67467 2.84263 2.65950 2.66037 2.06685 2.06549 2.24561 1.97588 2.05141 2.13153 2.06414 2.08696 2.17163 2.05830 2.05237 2.10274 2.17776 2.00265 2.07493 2.09719 2.11091 2.13265 2.02141 2.12560 2.06998 2.14344 2.06924 2.11518 2.09127 2.07050 2.11960 2.06093 2.10081 2.11964 2.06164 2.10183 2.09513 2.09474 2.09325 2.10841 2.09690 2.07702 2.08378 2.08069 2.11859 1.85264 1.85413 1.94045 1.86181 1.97842 1.96789 2.08598 2.10171 2.09549 2.08698 2.09057 2.10560 1.87007 1.84333 1.96020 1.85462 1.97029 1.95685 -2.87531 0.25631 0.10688 -3.04467 0.79936 -2.46372 -2.17697 0.84314 0.49601 -2.66403 -2.61052 0.51263 -2.71338 0.51699 0.47136 -2.58146 -0.30419 2.85600 2.84642 -0.27658 0.36700 -2.86862 -2.78405 0.26352 0.20011 -3.00809 -2.96031 0.11468 2.96766 -0.16055 -0.08555 3.06943 -3.12769 0.07831 -0.02145 -3.09864 -0.09471 3.03319 3.08071 -0.07457 -3.10269 -1.01728 1.10036 0.00356 2.08897 -2.07658 3.06457 -0.06506 0.04305 -3.08658 0.09669 -3.06203 3.11989 -0.03883 -0.02153 -3.11823 3.10812 0.01141 -0.00565 3.13230 3.09156 -0.05368 -2.35607 -0.23939 1.85468 0.82960 2.94629 -1.24283 3.13670 0.00419 0.01221 -3.12031 0.01031 -3.14044 -3.12764 0.00479 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000005 0.003587 0.000520 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.038618e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 4 5 6 7 8 9 10 11 12 13 13 13 14 15 16 16 17 18 19 19 19 20 20 22 23 23 24 24 25 27 27 28 21 25 26 26 26 29 29 29 14 14 15 15 16 20 30 17 18 17 18 21 22 21 22 26 23 25 31 24 32 27 29 28 28 33 34 1.7971 1.8079 1.4132 1.4138 1.4157 1.4152 1.4107 1.4243 1.3134 1.2783 1.2907 1.2922 1.3681 1.4247 1.0431 1.4768 1.4773 1.4598 1.4429 1.4222 1.3972 1.4184 1.4074 1.5104 1.4156 1.4175 1.0934 1.4069 1.0942 1.4154 1.5043 1.4074 1.4078 1.0937 1.093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 20 9 9 10 11 11 12 13 13 17 14 14 16 15 15 16 21 21 22 13 13 23 1 1 17 18 18 19 20 20 24 23 23 27 2 2 20 3 3 3 4 4 5 24 24 28 25 25 27 6 6 6 7 7 8 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 20 30 30 10 17 17 12 18 18 17 18 18 16 21 21 16 22 22 22 26 26 23 25 25 17 19 19 19 31 31 24 32 32 27 29 29 20 28 28 4 5 19 5 19 19 28 33 33 27 34 34 7 8 24 8 24 24 128.6629 113.2107 117.5375 122.1288 118.2662 119.5731 124.4255 117.9316 117.5923 120.4789 124.7767 114.7422 118.8843 120.1595 120.9476 122.1917 115.8172 121.7887 118.6008 122.8099 118.5591 121.1903 119.8213 118.6308 121.4441 118.0825 120.3674 121.4461 118.1232 120.4262 120.0422 120.0194 119.9348 120.8031 120.1489 118.9992 119.3925 119.2143 121.3861 106.1478 106.2336 111.1811 106.6732 113.3547 112.7521 119.5182 120.4172 120.0643 119.5749 119.7806 120.6424 107.1491 105.6113 112.3098 106.2641 112.8921 112.1176 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 30 30 16 16 30 30 9 9 10 10 11 11 12 12 13 13 18 18 13 13 17 17 14 14 16 16 15 15 16 16 22 22 26 26 21 21 26 26 21 21 21 22 22 22 13 13 25 25 13 13 23 23 20 20 32 32 23 23 29 29 23 23 23 27 27 27 2 2 20 20 24 24 33 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 24 24 24 24 24 24 25 25 25 25 27 27 27 16 16 16 16 20 20 20 20 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 26 26 26 26 26 26 23 23 23 23 25 25 25 25 24 24 24 24 27 27 27 27 29 29 29 29 29 29 28 28 28 28 28 28 28 17 18 17 18 23 25 23 25 16 21 16 21 16 22 16 22 14 21 14 21 15 22 15 22 1 19 1 19 19 31 19 31 1 17 1 17 18 31 18 31 3 4 5 3 4 5 24 32 24 32 2 28 2 28 27 29 27 29 28 33 28 33 6 7 8 6 7 8 27 34 27 34 25 34 25 -164.745 14.6817 6.1264 -174.4469 45.8115 -141.1489 -124.7238 48.3158 28.4213 -152.6357 -149.5692 29.3738 -155.4614 29.6247 27.0103 -147.9036 -17.4281 163.6376 163.0904 -15.844 21.0262 -164.3612 -159.5178 15.0948 11.4645 -172.3502 -169.6147 6.5707 170.035 -9.1973 -4.9012 175.8665 -179.2048 4.4838 -1.2306 -177.5421 -5.4238 173.791 176.5147 -4.2705 -177.7683 -58.2827 63.0479 0.2067 119.6923 -118.9771 175.5885 -3.7226 2.4681 -176.843 5.5363 -175.443 178.7533 -2.226 -1.2322 -178.6652 178.0795 0.6465 -0.3269 179.4696 177.1352 -3.0684 -134.9171 -13.6365 106.3482 47.6038 168.8844 -71.1309 179.7211 0.2399 0.6988 -178.7824 0.5941 -179.9293 -179.2031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 459.0639191999999 AuxInfo=1/0/N:27,28,23,22,24,19,25,20,18,21,16,17,29,26,2,1,6,7,8,3,4,5,13,15,14,11,12,9,10/E:(17,18,19)(20,21,22)(26,27)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,26.1,27.1,28.1,29.1/rA:34ClClFFFFFFO1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3CC3C3CHHHHH/rB:;;;;;;;;;;;;s9s10;s11s12;s13;s14s16;s15s16;;s13;s1s17s19;s18s19;s20;s23;s2s20;s3s4s5s19;s24;s25s27;s6s7s8s24;s13;s22;s23;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.362414 0.000000 4.242683 8.447083 0.000000 2.873700 8.394365 2.116722 0.000000 2.865307 8.646212 2.115626 2.118278 0.000000 10.444193 6.723025 9.764044 10.970329 10.072772 0.000000 8.875695 6.651568 7.839142 9.182477 8.156031 2.113148 0.000000 9.226890 6.650385 9.095736 10.136474 8.979715 2.113291 2.118149 0.000000 4.209861 4.269679 7.142533 6.464122 6.300811 8.400277 7.585385 7.213291 0.000000 2.692417 5.773218 6.399808 5.158500 5.370543 10.121190 9.007635 8.934032 2.153554 0.000000 6.586171 5.024400 4.884655 5.981150 6.034775 6.008416 4.694313 6.193815 6.352176 6.964479 0.000000 6.546399 2.911913 6.185151 6.653717 6.923691 6.093401 5.333351 6.228161 5.132426 6.065996 2.163817 0.000000 5.089833 2.984349 6.352515 6.417530 6.123017 6.120622 5.271531 5.275801 2.565015 4.106477 4.131094 2.979771 0.000000 3.043460 4.826954 6.155981 5.295471 5.286118 8.917853 7.853938 7.763155 1.233809 1.209879 6.054799 5.098028 2.910997 0.000000 5.928617 3.953154 5.077524 5.776126 5.905672 6.102938 4.941994 6.071655 5.233056 5.942247 1.216988 1.219540 3.061428 4.997972 0.000000 4.040691 3.748773 5.084843 5.083756 4.949738 6.890542 5.703618 6.087752 2.808607 3.598036 3.589207 2.866055 1.357363 2.536801 2.554713 0.000000 2.709789 4.732090 4.859788 4.332771 4.268520 8.185867 6.905641 7.159466 2.303408 2.309690 4.755729 4.168930 2.425689 1.462559 3.805122 1.454896 0.000000 4.492645 4.302431 4.221668 4.656017 4.657633 6.745791 5.364681 6.245718 4.229863 4.694733 2.297166 2.301837 2.474691 3.793763 1.469262 1.440588 2.459061 0.000000 2.651808 6.382968 2.405729 2.379141 2.375766 8.679000 6.982336 7.837889 4.749553 4.185014 4.116356 4.641425 4.159920 3.789020 3.730138 2.846878 2.456446 2.427560 0.000000 6.435412 2.694147 7.081818 7.472427 7.109394 4.835141 4.283480 4.303061 3.864762 5.539809 3.850643 2.649218 1.444606 4.346347 2.949652 2.498700 3.799627 3.022717 5.138803 0.000000 1.700404 5.970030 3.682542 2.988872 2.958925 8.934009 7.403905 7.898047 3.555716 2.806151 4.934729 4.886287 3.657722 2.489286 4.238096 2.458219 1.403473 2.794127 1.407419 4.911691 0.000000 3.954030 5.647666 2.827634 3.456175 3.504550 7.657275 6.017638 7.091422 5.008462 4.940133 2.719085 3.476624 3.697330 4.281578 2.436847 2.465919 2.829510 1.397350 1.398163 4.353368 2.417809 0.000000 6.965606 3.997979 7.151047 7.865366 7.175957 3.683802 2.956613 2.992434 4.810350 6.448963 3.931660 3.436257 2.458881 5.245803 3.398204 3.285957 4.550337 3.527281 5.487754 1.400756 5.455822 4.653690 0.000000 8.351091 4.497937 8.212101 9.096188 8.407129 2.418902 2.391739 2.386599 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74385 1.22398 0.97524 1.00825 1.10395 0.91695 1.78973 1.80182 1.79691 0.22757 0.22667 0.22681 0.76749 0.91924 0.86054 0.61554 0.88612 0.73505 0.74383 1.22402 0.97481 1.00888 1.09451 0.91889 1.80208 1.78603 1.80063 0.22672 0.22799 0.22716 0.92241 0.71883 0.89995 0.89052 0.55686 0.89493 1.13095 0.86127 1.02914 0.89317 1.41350 1.39060 1.14378 0.48830 0.47780 0.29999 1.13096 0.86127 1.02862 0.89870 1.22251 1.31370 1.41026 0.35686 0.41450 0.48881 1.13096 0.86127 1.02857 0.89821 1.39055 1.20534 1.35066 0.47009 0.34780 0.44311 1.13095 0.86128 1.02877 0.89207 1.19410 1.41449 1.34038 0.33869 0.49032 0.44377 1.13095 0.86128 1.02791 0.89979 1.29766 1.35240 1.29692 0.40878 0.44406 0.41526 1.13095 0.86129 1.02784 0.89922 1.40596 1.27479 1.26622 0.49490 0.39276 0.38323 1.13256 0.85899 0.97430 0.92037 0.97506 1.13112 1.25737 0.18567 0.39376 0.39476 1.13263 0.85885 0.98766 0.90876 1.07834 1.03722 1.22807 0.23492 0.31652 0.34055 1.13260 0.85891 0.98300 0.91056 1.21076 1.14655 0.99241 0.37872 0.33955 0.20480 1.13260 0.85887 0.98208 0.91912 1.04906 0.97965 1.32378 0.27257 0.23610 0.40391 1.15910 0.83108 0.81717 0.76960 0.94863 1.14781 1.02457 0.07773 0.44359 0.22510 1.15946 0.83057 0.89725 0.55753 0.97139 1.00523 1.01659 0.05308 0.27051 0.20320 1.15946 0.83056 0.89711 0.56259 1.00476 0.98749 1.00131 0.23493 0.16889 0.13613 1.17438 0.81391 0.76802 0.33589 0.86629 0.77596 0.92797 -0.06095 0.17229 0.02002 1.17416 0.81392 0.74596 0.34918 0.92323 0.90988 0.79494 -0.24477 0.17951 -0.01212 1.17421 0.81393 0.75610 0.33445 0.88019 0.90141 0.84217 -0.00999 0.18088 -0.18333 1.17414 0.81398 0.74481 0.36958 0.89117 0.88074 0.90274 -0.05560 0.18229 -0.34637 1.17430 0.81391 0.75523 0.32215 0.81759 0.93603 0.84015 0.01195 -0.26638 0.13571 1.17433 0.81374 0.74382 0.74959 0.86978 0.82854 0.90980 0.06213 0.26509 0.15799 1.17437 0.81389 0.75305 0.64205 0.89696 0.73905 0.98057 0.21114 0.17918 0.20863 1.17434 0.81391 0.75132 0.57225 0.90185 0.93222 0.79891 0.12036 0.20188 0.18803 1.17425 0.81404 0.75449 0.39512 0.91203 0.88500 0.84877 -0.12258 -0.11608 0.15402 1.17437 0.81378 0.75194 0.66400 0.93157 0.82821 0.83815 0.13306 -0.01651 0.21483 1.17459 0.81379 0.81911 0.23710 0.89147 0.76103 0.74155 0.11173 0.08786 0.10985 1.17437 0.81402 0.75370 0.58669 0.91980 0.90974 0.79258 0.17771 0.05581 0.20445 1.17435 0.81403 0.75422 0.51672 0.89006 0.94404 0.79658 0.05137 0.08453 0.14393 1.17462 0.81377 0.82339 0.24855 0.73456 0.90883 0.74195 0.10379 0.11840 0.08745 0.45072 0.16719 0.49597 0.18954 0.50862 0.20056 0.50956 0.21744 0.50952 0.22327 2.8054 -1.4708 0.8926 3.2909 -181.8084 -185.1670 -192.8518 -10.0158 3.9503 7.5334 4.8006 1.4421 -6.2427 -10.0158 3.9503 7.5334 178.8637 78.5675 -87.3612 -5.0195 -40.2458 -24.4112 18.0979 56.4387 -16.8521 -3.0626 -10721.4188 -2679.2933 -3084.2654 -460.1908 593.7103 -292.6012 508.7605 842.3915 604.6846 -2332.9188 -2259.7412 -963.3231 277.6131 295.2682 -126.6347 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 0 459.0639191999999 AuxInfo=1/0/N:27,28,23,22,24,19,25,20,18,21,16,17,29,26,2,1,6,7,8,3,4,5,13,15,14,11,12,9,10/E:(17,18,19)(20,21,22)(26,27)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,26.1,27.1,28.1,29.1/rA:34ClClFFFFFFO1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3CC3C3CHHHHH/rB:;;;;;;;;;;;;s9s10;s11s12;s13;s14s16;s15s16;;s13;s1s17s19;s18s19;s20;s23;s2s20;s3s4s5s19;s24;s25s27;s6s7s8s24;s13;s22;s23;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.773240 0.000000 4.507050 9.078049 0.000000 3.079622 9.141891 2.259898 0.000000 3.130405 9.256326 2.262728 2.269739 0.000000 10.214296 6.793108 8.875084 10.410817 9.525280 0.000000 8.419085 6.803540 7.142440 8.676053 7.505758 2.273803 0.000000 9.762306 6.739540 9.216203 10.528999 9.320372 2.261927 2.268065 0.000000 4.313207 4.070866 7.249079 6.664010 6.532168 8.413467 7.246489 7.703712 0.000000 2.834457 5.783796 6.545204 5.313039 5.702161 10.036952 8.669741 9.534001 2.268217 0.000000 6.763949 6.061788 4.626248 6.042755 5.971191 4.997090 4.194407 6.062910 6.500262 7.073245 0.000000 6.750034 3.935742 6.042401 6.779776 7.004918 5.326082 4.985354 6.174557 5.245880 6.115959 2.285052 0.000000 5.233147 3.035354 6.357492 6.554663 6.319300 6.031071 5.067813 5.758912 2.583193 4.122561 4.213885 2.915143 0.000000 3.124708 4.855238 6.215998 5.422455 5.500148 8.786926 7.449713 8.262466 1.313419 1.278271 6.131030 5.140354 2.893678 0.000000 6.068192 4.907334 4.862854 5.835270 5.885906 5.280999 4.468524 6.045779 5.319092 5.979327 1.290682 1.292218 3.043833 5.007972 0.000000 4.167589 4.192255 5.049095 5.197531 5.073953 6.545876 5.284049 6.434393 2.869412 3.637675 3.667541 2.898671 1.368054 2.528829 2.556516 0.000000 2.813985 5.063038 4.871125 4.436538 4.422585 7.900141 6.443843 7.589625 2.396504 2.382930 4.818343 4.221888 2.455344 1.476824 3.807552 1.459847 0.000000 4.614390 5.048899 4.088147 4.728806 4.681709 6.141824 4.866540 6.431891 4.299760 4.728533 2.373712 2.370779 2.491098 3.787435 1.477288 1.442950 2.444696 0.000000 2.764276 7.022202 2.412646 2.444033 2.437162 8.152562 6.448840 8.177979 4.842803 4.257115 4.167549 4.727578 4.243678 3.811462 3.749047 2.893599 2.464573 2.446425 0.000000 6.550418 2.791680 7.074218 7.623498 7.245986 4.777102 4.188635 4.622917 3.812204 5.535069 4.017886 2.675963 1.424694 4.300942 3.027557 2.517265 3.809520 3.095938 5.233773 0.000000 1.797065 6.435840 3.752174 3.088937 3.115157 8.574344 6.906421 8.333585 3.645774 2.886220 5.015023 4.984089 3.736475 2.512770 4.273784 2.507803 1.422174 2.818236 1.418425 4.977785 0.000000 4.073239 6.399813 2.695109 3.511479 3.500536 6.992755 5.476138 7.298859 5.081556 4.981344 2.761674 3.541152 3.741795 4.278779 2.435679 2.481645 2.812802 1.397243 1.407428 4.440961 2.429833 0.000000 6.972050 4.103378 6.866954 7.787720 7.089634 3.604925 2.776953 3.416340 4.822453 6.463599 3.647684 3.110328 2.474403 5.201805 3.061386 3.143144 4.455591 3.285792 5.355850 1.415617 5.371211 4.444248 0.000000 8.369747 4.607700 7.970332 9.073165 8.317564 2.425253 2.429765 2.429971 6.055543 7.815641 4.294377 3.850398 3.754363 6.549735 3.977100 4.520366 5.856963 4.532268 6.664681 2.444873 6.764521 5.653207 1.406875 0.000000 7.686334 1.807891 8.359406 8.829114 8.606939 5.029213 5.036986 4.985897 4.400857 6.260047 4.947533 3.186327 2.459237 5.104636 3.969232 3.688623 4.892437 4.296100 6.502278 1.417548 6.165391 5.685412 2.436493 2.799816 0.000000 3.099119 8.527549 1.413156 1.413797 1.415747 9.153904 7.336300 9.222184 6.192150 5.297470 5.055272 6.014013 5.740918 5.083368 4.935436 4.399159 3.868685 3.809020 1.510431 6.680300 2.571985 2.508948 6.659552 7.905966 7.974258 0.000000 9.284234 4.093973 9.122367 10.099025 9.524100 2.915674 3.725822 3.106741 6.449158 8.344579 5.166138 4.212501 4.262401 7.105452 4.726222 5.263813 6.612631 5.419202 7.696271 2.840529 7.678367 6.669378 2.453983 1.415385 2.432759 9.019937 0.000000 8.978971 2.780790 9.295085 9.988236 9.650085 4.275913 4.864869 4.378629 5.731199 7.653283 5.454281 3.926934 3.755757 6.478898 4.724679 4.925236 6.203354 5.321313 7.624515 2.463349 7.417944 6.682592 2.829512 2.438997 1.407356 9.048547 1.407801 0.000000 9.091543 6.110985 8.197662 9.577561 8.568934 1.415205 1.410690 1.424300 7.236794 8.911629 4.706883 4.916885 4.996269 7.647446 4.766616 5.546594 6.820847 5.335540 7.241289 3.824137 7.527740 6.218063 2.523468 1.504254 4.303256 8.300178 2.516040 3.808808 0.000000 5.170912 2.874017 7.012310 6.930015 6.712457 6.812666 5.863379 6.298857 1.705970 3.608266 5.243317 3.835323 1.043078 2.403254 4.051881 2.020983 2.540057 3.369985 4.743068 2.119402 3.939419 4.498673 3.250829 4.441167 2.770732 6.226660 4.794865 4.111818 5.714207 0.000000 4.938283 7.126570 2.298475 3.715602 3.747351 6.932382 5.485841 7.498135 6.152784 6.035497 2.390376 3.800261 4.613924 5.366285 2.588363 3.454977 3.904415 2.141939 2.175974 5.092604 3.427014 1.093350 4.903319 5.948227 6.295969 2.711817 6.998016 7.149574 6.332292 5.457742 0.000000 6.373745 4.970270 6.045170 7.077732 6.174514 3.903180 2.408851 3.593008 4.880761 6.296842 3.387908 3.458221 2.715353 5.062578 2.977407 2.951485 4.127060 2.912219 4.665979 2.179706 4.811252 3.823097 1.094200 2.170931 3.432392 5.860791 3.442594 3.923288 2.731282 3.523437 4.256273 0.000000 10.351783 4.953506 10.007142 11.093398 10.471259 2.690495 4.091440 3.077732 7.508616 9.433040 5.908535 5.101203 5.356102 8.193842 5.621674 6.341266 7.698550 6.419531 8.701465 3.934138 8.739870 7.629885 3.444290 2.183368 3.425713 9.984976 1.093731 2.172763 2.724629 5.869608 7.874496 4.344366 0.000000 9.854358 2.901682 10.283679 10.909015 10.670642 4.971374 5.847049 5.143432 6.380127 8.316360 6.353374 4.676915 4.626247 7.202586 5.618224 5.831878 7.059932 6.268897 8.584103 3.447877 8.324286 7.647472 3.922447 3.435893 2.168724 10.027164 2.178324 1.093009 4.691880 4.852931 8.111458 5.016219 2.512824 0.000000 0.2029527 0.0897942 0.0722284 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= 295 295 296 297 297 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 96763 LenC2= 14367 LenP2D= 44216. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 2.32D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 295 297 297 298 298 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -2518.00562010998 -2517.92281964596 0.082800464020 -2518.45642055332 -0.533600907358 -2517.98785967766 0.468560875665 -2518.59222493164 -0.604365253988 -2518.65310823515 -0.060883303509 -2518.65487480807 -0.001766572915 -2518.65878604743 -0.003911239359 -2518.65916785517 -0.000381807740 -2518.65918086981 -0.000013014644 -2518.65918379329 -0.000002923475 -2518.65917200683 0.000011786458 -2518.65917620827 -0.000004201441 -2518.65917073294 0.000005475325 -2518.65917642533 -0.000005692385 -2518.65917677176 -0.000000346429 -2518.65917677661 -0.000000004855 -2518.65917677682 -0.000000000206 -2518.65917677710 -0.000000000280 -2518.65917677724 -0.000000000143 -2518.65917677713 0.000000000113 -2518.65917678 21 2.512216863079e+03 -1.260016979657e+04 4.243170212479e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 321978 IEndB= 321978 NGot= 402653184 MDV= 402448019 LenX= 402448019 LenY= 402347722 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. 1.10374488e+00 -5.78639892e-01 3.51162206e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 17 17 9 9 9 9 9 9 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.040571361 0.006356166 0.035983006 -0.009198031 -0.044080279 0.017205433 0.015325702 0.010835822 -0.068059624 -0.047013825 -0.056082762 0.010988343 -0.005066036 0.061531794 0.039643367 0.061742020 -0.016214279 -0.031318283 -0.058260951 0.017421557 -0.042188601 0.001655353 0.036093086 0.065437836 0.087700879 0.000056561 0.039530665 -0.078523216 -0.036734087 0.048770935 -0.008582040 0.042935716 -0.090997252 0.056111245 -0.071698789 0.021238439 0.029235892 -0.008706816 0.006826730 0.001924526 0.027792734 -0.065524759 -0.042186722 0.028495078 0.051091685 -0.003577302 0.001999658 0.010593719 0.003980657 0.003511768 -0.022891115 -0.010021828 0.004733541 0.011135038 0.006986141 0.000732822 -0.005797729 -0.008900014 0.003324027 0.002798818 0.018576928 -0.005913743 -0.014814187 -0.002258657 0.000957883 -0.009536032 -0.005679943 0.002787624 0.001421562 0.005603616 0.005680407 -0.005801578 0.010066721 0.029189843 -0.004378210 0.026562709 -0.010655077 0.004658170 0.009774860 0.002175164 -0.004934217 0.006591248 -0.005364114 -0.001943659 -0.005856053 -0.034481985 0.008901169 -0.015203549 0.002455671 -0.015276003 0.000735065 -0.001038364 0.006267584 -0.000131510 -0.000529839 0.000667919 -0.000848984 0.002379455 -0.000026597 -0.000693536 0.000053757 0.000327428 0.090997252 0.030095521 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2518.73905311787 -2518.73930392997 -0.000250812096 -2518.73930438063 -0.000000450656 -2518.73951244336 -0.000208062730 -2518.73944831391 0.000064129442 -2518.73951750572 -0.000069191804 -2518.73951739899 0.000000106727 -2518.73951884564 -0.000001446650 -2518.73951922800 -0.000000382364 -2518.73951925621 -0.000000028205 -2518.73951925652 -0.000000000308 -2518.73951925656 -0.000000000045 -2518.73951925651 0.000000000055 -2518.73951926 13 2.509482699826e+03 -1.246172856802e+04 4.175703666899e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 321978 IEndB= 321978 NGot= 402653184 MDV= 402448019 LenX= 402448019 LenY= 402347722 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.763753 -100.747934 -24.333558 -24.327129 -24.327030 -24.326845 -24.321916 -24.318227 -18.848726 -18.844786 -18.834547 -18.833209 -14.260250 -14.246065 -14.101416 -10.186850 -10.174815 -10.059444 -10.055582 -10.039394 -10.024742 -10.019963 -10.018708 -10.002753 -9.995304 -9.983402 -9.974647 -9.969034 -9.968232 -9.242576 -9.226776 -7.069331 -7.054672 -7.053037 -7.052771 -7.038841 -7.038131 -1.216555 -1.208068 -1.157155 -1.144285 -1.140718 -1.135618 -1.134722 -1.126183 -1.001192 -0.989226 -0.954781 -0.893330 -0.861564 -0.838931 -0.820223 -0.811321 -0.786109 -0.751602 -0.744829 -0.710377 -0.689786 -0.682427 -0.660586 -0.631136 -0.618271 -0.605109 -0.584130 -0.565459 -0.560851 -0.549377 -0.542484 -0.542022 -0.533985 -0.533936 -0.526172 -0.520646 -0.508193 -0.504627 -0.498748 -0.493503 -0.485518 -0.479064 -0.476315 -0.461501 -0.449709 -0.446567 -0.432689 -0.420523 -0.416540 -0.412165 -0.410375 -0.407794 -0.405386 -0.400328 -0.390069 -0.386281 -0.384151 -0.378449 -0.378010 -0.377694 -0.372129 -0.367818 -0.361646 -0.361437 -0.342486 -0.336169 -0.330853 -0.316145 -0.311278 -0.308930 -0.301198 -0.294619 -0.289357 -0.288318 -0.279280 -0.273049 -0.271178 -0.251649 -0.184885 -0.168436 -0.126088 -0.107886 -0.103471 -0.090817 -0.076891 -0.055540 -0.023245 -0.006703 0.009113 0.012993 0.019865 0.024212 0.026264 0.040516 0.062660 0.068449 0.074645 0.080483 0.094723 0.100849 0.109075 0.115814 0.122834 0.128272 0.138387 0.140403 0.151052 0.159888 0.161440 0.173400 0.185409 0.198970 0.206159 0.209675 0.215097 0.220394 0.228932 0.230565 0.243422 0.249538 0.252086 0.256372 0.262150 0.272516 0.285443 0.286117 0.290844 0.293597 0.299306 0.312409 0.315481 0.319943 0.329099 0.330906 0.335119 0.337352 0.343739 0.347147 0.351626 0.356259 0.359343 0.368888 0.374217 0.378490 0.397419 0.405530 0.412925 0.417842 0.429226 0.441930 0.447805 0.463862 0.478967 0.485800 0.491418 0.494431 0.500723 0.509709 0.516262 0.527890 0.547411 0.556900 0.561122 0.571208 0.576084 0.585996 0.593501 0.612833 0.617374 0.627984 0.633023 0.643996 0.649388 0.654157 0.666772 0.675042 0.686101 0.694038 0.707400 0.717363 0.721778 0.733768 0.738726 0.745195 0.755159 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7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74388 1.22395 0.97557 1.00872 1.10637 0.91892 1.79006 1.80243 1.79407 0.22794 0.22685 0.22748 0.76604 0.92424 0.81872 0.67592 0.90555 0.73644 0.74385 1.22399 0.97504 1.00955 1.09514 0.92519 1.80333 1.78593 1.79787 0.22693 0.22857 0.22778 0.93434 0.71000 0.86004 0.93967 0.62711 0.87030 1.13103 0.86123 1.03181 0.90973 1.41648 1.38937 1.10460 0.49641 0.48796 0.32577 1.13104 0.86121 1.03259 0.91366 1.20036 1.29924 1.40552 0.37016 0.43478 0.49653 1.13105 0.86122 1.03253 0.91356 1.40069 1.17060 1.33335 0.48411 0.36330 0.45631 1.13104 0.86123 1.03144 0.91413 1.32387 1.41783 1.16533 0.45233 0.49565 0.36209 1.13102 0.86123 1.03105 0.91176 1.18531 1.33018 1.39535 0.37405 0.44529 0.49385 1.13105 0.86123 1.03179 0.91355 1.30244 1.29510 1.30651 0.44375 0.43092 0.44370 1.13274 0.85887 0.98518 0.94448 0.93154 1.16317 1.19991 0.19716 0.41904 0.39943 1.13281 0.85873 0.99861 0.93232 1.05101 1.00816 1.21518 0.25972 0.31104 0.36593 1.13278 0.85878 0.99351 0.93547 1.19752 1.09505 0.98735 0.39566 0.33588 0.24772 1.13278 0.85877 0.99305 0.93960 1.02130 0.93696 1.32229 0.29532 0.24933 0.42693 1.15907 0.83109 0.81860 0.76117 0.94389 1.13176 1.05447 0.08055 0.42649 0.23276 1.15965 0.83052 0.89030 0.65353 0.94539 0.98158 0.98435 0.07047 0.26501 0.20702 1.15964 0.83051 0.89033 0.65147 0.97968 0.95816 0.97690 0.23739 0.15795 0.15541 1.17436 0.81395 0.76508 0.33458 0.86323 0.79019 0.91830 -0.06605 0.16422 0.03200 1.17423 0.81394 0.74635 0.38987 0.91857 0.89305 0.78893 -0.24367 0.15117 -0.01673 1.17425 0.81392 0.75726 0.33353 0.87758 0.89948 0.83135 -0.00967 0.17019 -0.19401 1.17419 0.81402 0.74636 0.39604 0.88314 0.87156 0.89850 -0.09075 0.16555 -0.30610 1.17433 0.81398 0.76113 0.29243 0.82423 0.91463 0.84737 -0.08094 -0.26291 0.13015 1.17446 0.81379 0.73681 0.80548 0.83908 0.82535 0.87217 0.07524 0.25557 0.12668 1.17437 0.81387 0.75534 0.64284 0.89119 0.74533 0.97931 0.16740 0.17260 0.21619 1.17433 0.81393 0.74959 0.58314 0.93037 0.89849 0.80137 0.16647 0.14753 0.20399 1.17428 0.81403 0.75700 0.39675 0.92744 0.86653 0.83912 -0.19935 -0.08600 0.15456 1.17446 0.81384 0.74226 0.76086 0.94622 0.77642 0.82050 0.15728 0.00436 0.19514 1.17485 0.81375 0.80934 0.35230 0.84202 0.73794 0.71054 0.10268 0.08140 0.10352 1.17438 0.81402 0.75536 0.57398 0.93563 0.88206 0.79376 0.14094 0.07071 0.19196 1.17437 0.81406 0.75602 0.52565 0.91227 0.91084 0.79514 0.06328 0.08125 0.15037 1.17487 0.81371 0.81333 0.36642 0.69366 0.86122 0.73221 0.10216 0.10499 0.08602 0.45855 0.17346 0.49850 0.17587 0.50881 0.19716 0.50963 0.21683 0.50870 0.22098 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 Cl Cl F F F F F F O O O O N N N C C C C C C C C C C C C C C H H H H H 0.126868 0.015374 -0.154380 -0.145092 -0.146712 -0.154929 -0.159114 -0.160018 -0.231519 -0.133523 -0.179724 -0.176323 -0.439861 0.012187 0.002554 0.210124 0.384298 0.346115 0.447484 0.585606 -0.524618 -0.558455 -0.469207 0.355640 -0.391347 0.271673 -0.332800 -0.183249 0.251413 0.367997 0.325637 0.294030 0.273545 0.270323 0.00000 1.02294164e+00 -4.39121710e-01 5.90917351e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6001 -1.1161 1.5020 3.2034 -177.2985 -188.3514 -196.1529 -8.5392 5.8348 7.8623 9.9691 -1.0838 -8.8853 -8.5392 5.8348 7.8623 199.2420 88.1632 -85.5609 -1.1650 -33.5820 -12.8088 0.4953 58.8802 -23.0922 -8.6777 -10591.6450 -2725.5325 -3318.0006 -223.7417 570.7161 -68.6880 749.4284 764.6951 856.1345 -2373.1229 -2350.3396 -1026.8789 330.9191 294.7196 -58.5873 0 -2518.7395193 4.549E-9 1.093E-5 7.4117848,-0.8058026,-6.6059822,-6.3486763,4.3379979,5.8453978 C01 [X(C14H5Cl2F6N3O4)] 1.0229416 -0.4391217 0.5909174 @ -0.000002273 0.000002396 0.000004460 -0.000000118 0.000000057 0.000000610 0.000001024 -0.000002114 0.000002451 0.000002620 0.000001240 0.000002337 0.000001225 -0.000001662 0.000001009 -0.000014436 0.000001153 0.000005896 -0.000028804 0.000014471 -0.000013094 -0.000027737 -0.000024080 -0.000027138 0.000027100 0.000001343 0.000013644 -0.000000671 -0.000001355 0.000006360 -0.000000432 -0.000004204 0.000002809 0.000005727 -0.000010017 0.000000896 0.000003784 -0.000001353 -0.000002043 -0.000021746 0.000010117 -0.000024660 -0.000008067 0.000010377 -0.000003584 -0.000008804 0.000006035 -0.000002054 0.000006894 -0.000008720 0.000019307 0.000004351 -0.000001376 0.000000780 0.000004750 -0.000001776 0.000004346 0.000004054 0.000000062 0.000000626 -0.000001579 0.000002492 -0.000008247 -0.000001728 -0.000001140 0.000002856 -0.000004135 0.000000745 -0.000000514 0.000002654 -0.000004941 -0.000003344 0.000003575 -0.000000547 0.000000095 -0.000008276 0.000000465 0.000002963 -0.000003149 0.000008606 -0.000001434 -0.000002372 -0.000001059 -0.000000051 0.000066878 0.000007865 0.000021080 0.000000782 0.000003450 0.000000131 -0.000002146 -0.000001368 0.000001105 -0.000001069 -0.000000223 -0.000003057 0.000001768 -0.000004751 -0.000002487 0.000000358 -0.000000188 -0.000002054 459.0639191999999 AuxInfo=1/0/N:27,28,23,22,24,19,25,20,18,21,16,17,29,26,2,1,6,7,8,3,4,5,13,15,14,11,12,9,10/E:(17,18,19)(20,21,22)(26,27)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,26.1,27.1,28.1,29.1/rA:34ClClFFFFFFO1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3CC3C3CHHHHH/rB:;;;;;;;;;;;;s9s10;s11s12;s13;s14s16;s15s16;;s13;s1s17s19;s18s19;s20;s23;s2s20;s3s4s5s19;s24;s25s27;s6s7s8s24;s13;s22;s23;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000179913 EM64L-G09RevD.01 7-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H5Cl2F6N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 459.0639191999999 0 1 AuxInfo=1/0/N:27,28,23,22,24,19,25,20,18,21,16,17,29,26,2,1,6,7,8,3,4,5,13,15,14,11,12,9,10/E:(17,18,19)(20,21,22)(26,27)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,26.1,27.1,28.1,29.1/rA:34ClClFFFFFFO1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3CC3C3CHHHHH/rB:;;;;;;;;;;;;s9s10;s11s12;s13;s14s16;s15s16;;s13;s1s17s19;s18s19;s20;s23;s2s20;s3s4s5s19;s24;s25s27;s6s7s8s24;s13;s22;s23;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9262.inp" -scrdir="/scratch/" chk=000179913-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 000179913 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 35 19 19 19 19 19 19 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 1 1 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000176 0.000049 0.150825 0.029706 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.994351e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3257.8026733672 316 740 316 115 115 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 459.0639191999999 AuxInfo=1/0/N:27,28,23,22,24,19,25,20,18,21,16,17,29,26,2,1,6,7,8,3,4,5,13,15,14,11,12,9,10/E:(17,18,19)(20,21,22)(26,27)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,26.1,27.1,28.1,29.1/rA:34ClClFFFFFFO1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3CC3C3CHHHHH/rB:;;;;;;;;;;;;s9s10;s11s12;s13;s14s16;s15s16;;s13;s1s17s19;s18s19;s20;s23;s2s20;s3s4s5s19;s24;s25s27;s6s7s8s24;s13;s22;s23;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.773240 0.000000 4.507051 9.078049 0.000000 3.079622 9.141891 2.259898 0.000000 3.130405 9.256326 2.262729 2.269739 0.000000 10.214296 6.793108 8.875084 10.410816 9.525280 0.000000 8.419086 6.803540 7.142439 8.676052 7.505759 2.273803 0.000000 9.762306 6.739540 9.216203 10.528999 9.320372 2.261927 2.268065 0.000000 4.313207 4.070866 7.249079 6.664009 6.532168 8.413467 7.246489 7.703712 0.000000 2.834457 5.783796 6.545204 5.313039 5.702161 10.036951 8.669741 9.534001 2.268216 0.000000 6.763950 6.061788 4.626248 6.042755 5.971191 4.997089 4.194406 6.062910 6.500262 7.073245 0.000000 6.750035 3.935742 6.042400 6.779776 7.004918 5.326081 4.985354 6.174557 5.245881 6.115959 2.285052 0.000000 5.233147 3.035354 6.357492 6.554663 6.319300 6.031071 5.067813 5.758912 2.583193 4.122561 4.213885 2.915144 0.000000 3.124708 4.855238 6.215998 5.422455 5.500148 8.786926 7.449713 8.262466 1.313419 1.278270 6.131031 5.140354 2.893678 0.000000 6.068192 4.907335 4.862854 5.835269 5.885906 5.280998 4.468524 6.045780 5.319092 5.979327 1.290682 1.292218 3.043833 5.007972 0.000000 4.167589 4.192255 5.049095 5.197531 5.073953 6.545875 5.284049 6.434393 2.869413 3.637675 3.667540 2.898671 1.368054 2.528830 2.556515 0.000000 2.813986 5.063037 4.871125 4.436538 4.422585 7.900141 6.443843 7.589625 2.396504 2.382929 4.818343 4.221888 2.455344 1.476824 3.807551 1.459847 0.000000 4.614391 5.048899 4.088147 4.728805 4.681709 6.141824 4.866540 6.431891 4.299760 4.728532 2.373712 2.370779 2.491098 3.787435 1.477287 1.442949 2.444695 0.000000 2.764277 7.022202 2.412646 2.444033 2.437162 8.152561 6.448840 8.177979 4.842804 4.257116 4.167548 4.727578 4.243678 3.811462 3.749047 2.893599 2.464574 2.446424 0.000000 6.550419 2.791679 7.074218 7.623498 7.245987 4.777101 4.188635 4.622917 3.812204 5.535069 4.017886 2.675963 1.424695 4.300942 3.027557 2.517265 3.809520 3.095938 5.233773 0.000000 1.797066 6.435839 3.752174 3.088937 3.115157 8.574343 6.906421 8.333585 3.645774 2.886220 5.015023 4.984089 3.736474 2.512769 4.273783 2.507802 1.422174 2.818235 1.418426 4.977785 0.000000 4.073239 6.399813 2.695108 3.511478 3.500536 6.992755 5.476138 7.298859 5.081556 4.981344 2.761674 3.541152 3.741795 4.278779 2.435678 2.481645 2.812802 1.397243 1.407427 4.440961 2.429833 0.000000 6.972050 4.103378 6.866954 7.787719 7.089635 3.604925 2.776954 3.416341 4.822453 6.463599 3.647684 3.110327 2.474404 5.201805 3.061385 3.143144 4.455591 3.285792 5.355850 1.415617 5.371211 4.444248 0.000000 8.369748 4.607700 7.970332 9.073165 8.317564 2.425253 2.429765 2.429971 6.055543 7.815640 4.294377 3.850398 3.754363 6.549736 3.977100 4.520366 5.856962 4.532268 6.664681 2.444873 6.764521 5.653207 1.406875 0.000000 7.686334 1.807891 8.359406 8.829113 8.606939 5.029213 5.036986 4.985898 4.400857 6.260047 4.947533 3.186327 2.459237 5.104636 3.969232 3.688622 4.892437 4.296100 6.502277 1.417548 6.165391 5.685412 2.436492 2.799817 0.000000 3.099119 8.527548 1.413157 1.413797 1.415746 9.153904 7.336300 9.222184 6.192150 5.297470 5.055272 6.014013 5.740918 5.083367 4.935436 4.399159 3.868684 3.809020 1.510431 6.680300 2.571985 2.508948 6.659552 7.905965 7.974257 0.000000 9.284235 4.093973 9.122367 10.099024 9.524100 2.915674 3.725822 3.106741 6.449159 8.344579 5.166138 4.212501 4.262401 7.105453 4.726222 5.263813 6.612631 5.419202 7.696271 2.840529 7.678366 6.669378 2.453983 1.415386 2.432759 9.019936 0.000000 8.978971 2.780790 9.295084 9.988235 9.650084 4.275912 4.864869 4.378629 5.731198 7.653283 5.454280 3.926933 3.755757 6.478898 4.724679 4.925235 6.203353 5.321312 7.624515 2.463349 7.417943 6.682592 2.829511 2.438997 1.407356 9.048547 1.407801 0.000000 9.091543 6.110986 8.197662 9.577561 8.568934 1.415205 1.410690 1.424300 7.236794 8.911630 4.706882 4.916885 4.996269 7.647447 4.766616 5.546594 6.820848 5.335541 7.241289 3.824137 7.527740 6.218063 2.523469 1.504254 4.303257 8.300177 2.516040 3.808809 0.000000 5.170912 2.874017 7.012310 6.930015 6.712457 6.812666 5.863379 6.298858 1.705969 3.608266 5.243317 3.835324 1.043078 2.403254 4.051881 2.020983 2.540057 3.369985 4.743069 2.119403 3.939419 4.498674 3.250829 4.441168 2.770732 6.226660 4.794866 4.111818 5.714208 0.000000 4.938283 7.126570 2.298475 3.715602 3.747351 6.932381 5.485841 7.498135 6.152784 6.035497 2.390376 3.800261 4.613924 5.366285 2.588363 3.454977 3.904415 2.141939 2.175974 5.092604 3.427013 1.093350 4.903319 5.948227 6.295969 2.711817 6.998015 7.149574 6.332291 5.457742 0.000000 6.373745 4.970270 6.045170 7.077732 6.174515 3.903179 2.408851 3.593008 4.880761 6.296842 3.387907 3.458221 2.715353 5.062578 2.977406 2.951485 4.127060 2.912219 4.665979 2.179706 4.811252 3.823097 1.094200 2.170930 3.432392 5.860791 3.442594 3.923287 2.731282 3.523437 4.256273 0.000000 10.351784 4.953506 10.007142 11.093398 10.471259 2.690495 4.091441 3.077733 7.508616 9.433040 5.908535 5.101203 5.356102 8.193842 5.621675 6.341266 7.698550 6.419531 8.701466 3.934137 8.739870 7.629886 3.444289 2.183368 3.425714 9.984976 1.093731 2.172763 2.724629 5.869608 7.874496 4.344366 0.000000 9.854359 2.901683 10.283679 10.909015 10.670643 4.971373 5.847050 5.143432 6.380128 8.316360 6.353374 4.676915 4.626248 7.202587 5.618225 5.831879 7.059932 6.268898 8.584103 3.447877 8.324286 7.647472 3.922447 3.435893 2.168724 10.027164 2.178324 1.093010 4.691881 4.852932 8.111459 5.016220 2.512824 0.000000 C14H5Cl2F6N3O4 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 0 459.0639191999999 AuxInfo=1/0/N:27,28,23,22,24,19,25,20,18,21,16,17,29,26,2,1,6,7,8,3,4,5,13,15,14,11,12,9,10/E:(17,18,19)(20,21,22)(26,27)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,26.1,27.1,28.1,29.1/rA:34ClClFFFFFFO1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3CC3C3CHHHHH/rB:;;;;;;;;;;;;s9s10;s11s12;s13;s14s16;s15s16;;s13;s1s17s19;s18s19;s20;s23;s2s20;s3s4s5s19;s24;s25s27;s6s7s8s24;s13;s22;s23;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2029527 0.0897942 0.0722284 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= 18528 NPrTT= 96763 LenC2= 14367 LenP2D= 44216. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 2.32D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 295 295 296 297 298 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -2518.01134010152 -2518.15849609635 -0.147155994833 -2516.12435317577 2.034142920582 -2516.86302707561 -0.738673899843 -2518.54986467739 -1.686837601781 -2516.83849463496 1.711370042430 -2518.46991603397 -1.631421399002 -2518.64302893783 -0.173112903862 -2518.73175388949 -0.088724951665 -2518.73362401151 -0.001870122020 -2518.73823776026 -0.004613748747 -2518.73928021157 -0.001042451305 -2518.73929711964 -0.000016908078 -2518.73930374319 -0.000006623551 -2518.73951247873 -0.000208735535 -2518.73951217567 0.000000303055 -2518.73951092213 0.000001253539 -2518.73951152414 -0.000000602007 -2518.73951771495 -0.000006190805 -2518.73951797965 -0.000000264705 -2518.73951798121 -0.000000001560 -2518.73951798112 0.000000000094 -2518.73951798157 -0.000000000451 -2518.73951798160 -0.000000000033 -2518.73951798 24 2.509482703668e+03 -1.246172887420e+04 4.175703979187e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 322486 IEndB= 322486 NGot= 402653184 MDV= 402447511 LenX= 402447511 LenY= 402347214 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652524 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= 670000000 NMat= 105 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= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.31D-14 1.00D-09 XBig12= 1.10D+03 1.52D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.31D-14 1.00D-09 XBig12= 1.26D+03 8.69D+00. 102 vectors produced by pass 2 Test12= 2.31D-14 1.00D-09 XBig12= 2.76D+00 3.14D-01. 102 vectors produced by pass 3 Test12= 2.31D-14 1.00D-09 XBig12= 1.03D-02 1.02D-02. 102 vectors produced by pass 4 Test12= 2.31D-14 1.00D-09 XBig12= 5.17D-06 1.57D-04. 51 vectors produced by pass 5 Test12= 2.31D-14 1.00D-09 XBig12= 8.34D-10 1.98D-06. 3 vectors produced by pass 6 Test12= 2.31D-14 1.00D-09 XBig12= 1.79D-13 5.49D-08. 2 vectors produced by pass 7 Test12= 2.31D-14 1.00D-09 XBig12= 5.84D-16 1.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 566 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 337.894 -2.807 244.586 26.910 -12.430 137.953 702.840 -0.249 599.376 67.288 -42.056 272.829 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7988.800S Sat Oct 7 03:58:28 2017 -100.76377 -100.74795 -24.33355 -24.32714 -24.32701 -24.32684 -24.32192 -24.31822 -18.84873 -18.84479 -18.83455 -18.83320 -14.26025 -14.24606 -14.10141 -10.18684 -10.17482 -10.05943 -10.05558 -10.03938 -10.02473 -10.01996 -10.01870 -10.00274 -9.99529 -9.98340 -9.97464 -9.96903 -9.96823 -9.24259 -9.22679 -7.06934 -7.05468 -7.05305 -7.05278 -7.03885 -7.03814 -1.21655 -1.20807 -1.15716 -1.14428 -1.14071 -1.13561 -1.13473 -1.12619 -1.00119 -0.98922 -0.95478 -0.89333 -0.86156 -0.83893 -0.82022 -0.81132 -0.78611 -0.75160 -0.74482 -0.71037 -0.68978 -0.68242 -0.66058 -0.63113 -0.61827 -0.60511 -0.58413 -0.56545 -0.56085 -0.54937 -0.54248 -0.54202 -0.53398 -0.53393 -0.52617 -0.52064 -0.50819 -0.50462 -0.49875 -0.49350 -0.48552 -0.47906 -0.47631 -0.46150 -0.44970 -0.44656 -0.43269 -0.42052 -0.41653 -0.41216 -0.41038 -0.40779 -0.40539 -0.40033 -0.39006 -0.38627 -0.38415 -0.37845 -0.37801 -0.37769 -0.37213 -0.36781 -0.36165 -0.36144 -0.34248 -0.33617 -0.33087 -0.31614 -0.31128 -0.30893 -0.30120 -0.29462 -0.28936 -0.28831 -0.27928 -0.27305 -0.27117 -0.25164 -0.18488 -0.16843 -0.12608 -0.10788 -0.10346 -0.09081 -0.07688 -0.05554 -0.02323 -0.00669 0.00911 0.01300 0.01987 0.02421 0.02627 0.04052 0.06267 0.06844 0.07465 0.08049 0.09473 0.10086 0.10908 0.11583 0.12284 0.12827 0.13841 0.14042 0.15108 0.15991 0.16145 0.17342 0.18543 0.19903 0.20620 0.20969 0.21513 0.22042 0.22893 0.23062 0.24348 0.24952 0.25211 0.25640 0.26214 0.27255 0.28546 0.28614 0.29086 0.29358 0.29932 0.31240 0.31549 0.31992 0.32910 0.33091 0.33517 0.33735 0.34375 0.34715 0.35163 0.35629 0.35933 0.36889 0.37420 0.37850 0.39742 0.40554 0.41295 0.41785 0.42923 0.44193 0.44785 0.46385 0.47899 0.48585 0.49142 0.49444 0.50072 0.50974 0.51630 0.52791 0.54746 0.55691 0.56116 0.57122 0.57610 0.58601 0.59351 0.61285 0.61737 0.62800 0.63301 0.64399 0.64937 0.65416 0.66677 0.67506 0.68613 0.69403 0.70743 0.71733 0.72177 0.73376 0.73871 0.74518 0.75517 0.75931 0.77007 0.78327 0.78934 0.80593 0.81544 0.83729 0.84189 0.84721 0.86288 0.86884 0.87711 0.88037 0.90299 0.90995 0.91377 0.93641 0.93913 0.94000 0.95960 0.97194 0.97763 0.98817 0.99742 1.01044 1.01457 1.04136 1.05763 1.06553 1.06847 1.07577 1.08292 1.11125 1.12226 1.12569 1.15352 1.16228 1.16907 1.18808 1.18913 1.22120 1.28934 1.31873 1.32851 1.37579 1.41026 1.48913 1.53960 1.59978 1.67081 1.70850 1.76863 1.77460 1.84260 1.84902 2.16558 2.17502 5.84078 5.84148 5.85999 5.87075 5.87725 5.90495 8.80494 8.82022 22.14628 22.22662 22.36631 22.36998 22.49295 22.51152 22.52215 22.53336 22.59460 22.60158 22.63478 22.65259 22.70926 22.72981 31.28266 31.30652 31.48955 41.41018 41.44452 41.49513 41.51928 52.88100 52.88554 52.91263 52.91643 53.03979 53.04300 217.71108 217.73047 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 Cl Cl F F F F F F O O O O N N N C C C C C C C C C C C C C C H H H H H 0.126889 0.015358 -0.154415 -0.145111 -0.146711 -0.154930 -0.159146 -0.160027 -0.231537 -0.133533 -0.179742 -0.176340 -0.439884 0.012155 0.002498 0.210102 0.384454 0.346309 0.447408 0.585540 -0.524521 -0.558718 -0.469564 0.355880 -0.391286 0.271696 -0.332766 -0.183203 0.251511 0.367985 0.325687 0.294120 0.273527 0.270320 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl Cl F F F F F F O O O O N N N C C C C C C C C C C C C C C 0.126889 0.015358 -0.154415 -0.145111 -0.146711 -0.154930 -0.159146 -0.160027 -0.231537 -0.133533 -0.179742 -0.176340 -0.071900 0.012155 0.002498 0.210102 0.384454 0.346309 0.447408 0.585540 -0.524521 -0.233031 -0.175445 0.355880 -0.391286 0.271696 -0.059238 0.087117 0.251511 0.00000 8.83188085e-01 8.79266190e-01 -1.87968829e-01 3.37894349e+02 -2.80725818e+00 2.44586033e+02 2.69104099e+01 -1.24298401e+01 1.37953196e+02 -5.0656 -1.2109 -0.0006 0.0008 0.0014 3.5565 10.0925 17.9368 21.0020 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.3658 17.9072 20.9698 38.0363 43.6848 53.9544 65.5963 66.3987 71.8229 87.3451 108.9739 125.6659 137.3735 165.8002 168.6338 185.7032 213.1396 231.3341 242.0567 253.6250 263.2721 274.6541 285.6908 303.7195 309.7694 334.4845 349.3113 351.8415 379.0898 389.3098 411.9588 440.7369 453.1453 459.3051 470.8921 486.9766 500.6555 518.4137 540.4105 572.8804 581.1579 602.1588 616.5696 629.9683 644.4897 666.3757 686.7713 693.7522 702.0429 712.0583 718.7501 734.0044 758.3565 779.2561 794.8119 827.2640 846.2025 901.3370 918.8130 939.4586 950.0787 961.1577 991.7358 1006.0223 1026.5406 1028.7893 1031.9946 1059.5216 1069.7776 1128.1194 1145.1390 1157.5796 1191.3962 1215.4778 1231.5947 1262.0735 1296.9275 1312.0541 1341.3525 1345.9320 1371.1983 1381.4977 1393.7330 1423.2455 1463.0632 1472.0290 1531.8817 1568.0416 1591.2010 1606.5911 1617.9310 3163.8882 3164.6832 3167.1778 3181.4782 3186.1476 18.7404 15.2406 15.0448 11.9688 16.9451 14.6894 16.5942 14.5890 12.2970 10.3533 12.9030 18.4596 16.0721 11.0337 8.3528 14.3218 12.5203 14.1806 9.7179 13.1290 18.0997 11.7920 15.0497 9.2571 11.1375 12.6694 10.8330 8.0735 12.0939 9.1066 8.1726 4.1733 8.0939 11.7369 7.7666 6.6910 11.7675 11.2209 8.2464 8.5672 10.3328 9.0508 7.1098 11.2735 8.2688 8.3723 9.6616 7.9963 10.6231 9.5614 4.9756 6.0493 3.9069 1.8020 9.4917 1.3797 9.9844 2.9089 2.1290 7.5769 1.4872 1.3753 10.0708 9.1578 10.5886 7.3509 5.9672 3.8593 10.8219 4.0751 5.1576 1.4823 9.0368 2.1919 3.3945 1.8028 2.7218 3.3275 5.1597 4.5434 12.3470 9.9665 10.6360 4.7368 4.8463 3.0179 6.6362 2.5312 4.6727 6.8491 5.8298 1.0921 1.0788 1.0893 1.0919 1.0977 0.0010 0.0029 0.0039 0.0102 0.0191 0.0252 0.0421 0.0379 0.0374 0.0465 0.0903 0.1718 0.1787 0.1787 0.1399 0.2910 0.3351 0.4471 0.3355 0.4976 0.7391 0.5241 0.7237 0.5031 0.6297 0.8351 0.7788 0.5889 1.0240 0.8132 0.8172 0.4776 0.9792 1.4588 1.0147 0.9349 1.7378 1.7768 1.4189 1.6566 2.0562 1.9336 1.5925 2.6360 2.0236 2.1905 2.6849 2.2675 3.0848 2.8563 1.5144 1.9202 1.3238 0.6447 3.5328 0.5563 4.2123 1.3924 1.0590 3.9400 0.7909 0.7486 5.8359 5.4608 6.5742 4.5840 3.7443 2.5526 7.2970 3.0556 3.9849 1.1703 7.5575 1.9079 3.0336 1.6919 2.6973 3.3750 5.4696 4.8493 13.6777 11.2071 12.1727 5.6531 6.1120 3.8530 9.1753 3.6669 6.9706 10.4158 8.9913 6.4413 6.3660 6.4377 6.5117 6.5657 0.0342 0.3470 0.0792 0.3430 0.1368 0.1180 2.5770 0.9759 1.4560 0.3587 2.4561 0.4942 1.7875 1.1392 0.2329 5.6304 2.4640 2.0593 0.0316 0.1092 1.8481 3.2559 0.5449 3.5087 4.2349 8.4006 0.9963 1.9638 0.4558 1.9620 3.1166 7.8921 6.7714 2.3063 12.1809 9.1384 6.7826 7.1841 8.1828 16.2541 45.9991 10.5204 5.9879 5.3787 8.5170 1.7239 3.6256 6.7338 17.5493 5.1788 3.2090 2.4272 26.9720 47.6891 15.9612 45.8778 37.0977 43.7763 16.1073 55.3232 50.8059 0.8406 180.3548 191.3416 104.5113 198.4153 6.7598 158.0683 192.6686 130.8896 251.1320 2.1787 238.3328 75.6428 111.6139 133.9326 183.0425 148.1068 109.3258 78.5214 62.9482 6.1992 61.4236 24.3368 242.0394 12.7973 135.2745 68.4423 52.5328 348.4347 211.1922 1.1384 207.7031 6.9587 21.9664 0.1253 17 17 9 9 9 9 9 9 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 0.02 0.01 -0.03 0.02 0.02 -0.01 0.01 -0.02 -0.08 0.00 -0.03 -0.08 0.04 0.01 -0.08 0.39 0.21 -0.25 0.00 -0.18 0.55 -0.54 -0.07 -0.25 0.01 0.03 0.05 0.01 0.01 0.03 -0.03 0.00 0.04 -0.01 -0.01 0.02 0.01 0.01 0.03 0.01 0.01 0.03 -0.01 0.00 0.02 0.01 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