Gaussian 09 GINC-KIMIK2019 CBGUSER 000176747 EM64L-G09RevD.01 15-Sep-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 271.1538095999998 0 1 AuxInfo=1/0/N:16,17,20,18,19,14,15,11,10,9,8,12,13,1,2,3,6,7,5,4/E:(1,2)(4,5)(6,7)(14,15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.2,20.1/rA:32FFFO1NN2NC3C3C3C3C3CC3C3CCC3C3C3HHHHHHHHHHHH/rB:;;;;s5;;s5;s8;s5;s6s9;s4s7s9;s1s2s3s8;s10;s10;s7;s7;s14;s15;s18s19;s11;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16100.inp" -scrdir="/scratch/" chk=000176747.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 000176747 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 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 4 5 5 5 6 7 7 7 8 8 9 9 10 10 11 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 13 13 13 12 6 8 10 11 12 16 17 9 13 11 12 14 15 21 18 22 19 23 24 25 26 27 28 29 20 30 20 31 32 1.3715 1.3715 1.3704 1.2309 1.344 1.3642 1.395 1.3356 1.4052 1.4571 1.462 1.3563 1.4776 1.3893 1.4611 1.3889 1.3888 1.0806 1.3948 1.087 1.3949 1.087 1.0939 1.0928 1.0939 1.0941 1.0899 1.0941 1.3947 1.0861 1.3949 1.0862 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 6 6 8 5 12 12 16 5 5 9 8 8 11 5 5 14 6 6 9 4 4 7 1 1 1 2 2 3 10 10 18 10 10 19 7 7 7 24 24 25 7 7 7 27 27 28 14 14 20 15 15 20 18 18 19 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 8 10 10 11 16 17 17 9 13 13 11 12 12 14 15 15 9 21 21 7 9 9 2 3 8 3 8 8 18 22 22 19 23 23 24 25 26 25 26 26 27 28 29 28 29 29 20 30 30 20 31 31 19 32 32 113.8319 119.7834 126.3846 103.1213 119.4347 125.0754 115.4801 104.8452 123.2246 131.9303 106.4325 125.3513 128.2162 119.5561 119.5773 120.8664 111.7691 118.8175 129.4134 123.3512 119.2243 117.4241 104.4962 104.9554 114.157 104.952 114.1228 113.1617 119.5651 121.1381 119.2968 119.5601 121.1354 119.3045 108.7755 111.9878 108.7114 108.893 109.5552 108.8928 108.4104 113.2479 108.5375 108.6533 109.3373 108.6013 120.0055 119.9976 119.9969 120.007 120.0061 119.9869 119.9959 119.9975 120.0066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 10 6 6 10 10 6 6 8 8 5 5 16 16 17 17 12 12 12 17 17 17 12 12 12 16 16 16 5 5 13 13 5 5 5 9 9 9 8 8 12 12 8 8 11 11 5 5 15 15 5 5 14 14 10 10 22 22 10 10 23 23 14 14 30 30 15 15 31 31 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 6 6 8 8 8 8 10 10 10 10 11 11 12 12 12 12 16 16 16 16 16 16 17 17 17 17 17 17 9 9 9 9 13 13 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 11 11 9 13 9 13 14 15 14 15 9 21 4 9 4 9 24 25 26 24 25 26 27 28 29 27 28 29 11 12 11 12 1 2 3 1 2 3 6 21 6 21 4 7 4 7 18 22 18 22 19 23 19 23 20 30 20 30 20 31 20 31 19 32 19 32 18 32 18 32 0.0158 -179.9957 -0.0096 -179.9854 -179.9971 0.027 -89.9912 89.8393 89.9957 -90.1738 -0.016 179.9481 0.0026 179.7744 178.8138 -1.4143 -121.8583 -1.4544 118.9065 59.2194 179.6232 -60.0159 -117.9002 2.7552 123.4337 60.9529 -178.3916 -57.7131 -0.0009 -179.992 179.9719 -0.0192 179.9762 -59.9288 60.0086 0.0076 120.1026 -119.96 0.011 -179.9483 -179.9982 0.0425 -90.2215 89.9969 89.7894 -89.9922 179.8406 -0.1595 0.0124 -179.9877 -179.8347 0.1677 -0.0065 179.9959 -0.0121 179.9876 179.988 -0.0123 0.0002 -179.9918 179.9979 0.0059 0.006 -179.9994 -179.9937 0.0009 0.0 -179.9946 179.992 -0.0026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 192 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 32 32 32 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= 10440 NPrTT= 54412 LenC2= 9285 LenP2D= 30280. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 8.51D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00142 0.00304 0.00514 0.00681 0.00999 0.01143 0.01525 0.01837 0.02017 0.02157 0.02158 0.02159 0.02162 0.02184 0.02190 0.02208 0.02244 0.02269 0.02363 0.02478 0.04058 0.04306 0.04695 0.07393 0.07460 0.07492 0.07673 0.11009 0.11241 0.15657 0.15732 0.15950 0.15992 0.16001 0.16006 0.16011 0.16013 0.16042 0.16051 0.16106 0.16212 0.21312 0.21978 0.22041 0.22774 0.24223 0.24756 0.24796 0.25012 0.25066 0.25347 0.25468 0.25902 0.26970 0.29716 0.30812 0.34313 0.34336 0.34355 0.34431 0.34540 0.34846 0.35162 0.35216 0.35265 0.35273 0.35469 0.35711 0.36353 0.36644 0.37243 0.37597 0.40065 0.42414 0.42911 0.43176 0.44795 0.45657 0.46212 0.46573 0.46941 0.47557 0.48177 0.48427 0.51310 0.51752 0.54880 0.57556 0.62830 0.89917 RFO step: Lambda=-2.11080680D-07. 1 2 3 0.00219598 0.00000267 0.00000000 0.00000142 0.00000024 0.00000024 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 2.67101 2.69908 2.68552 2.40478 2.62868 2.65107 2.72824 2.57321 2.61744 2.78330 2.77755 2.66336 2.80780 2.69566 2.85001 2.67114 2.67366 2.05544 2.66746 2.06508 2.66401 2.06562 2.09048 2.07948 2.09150 2.09220 2.07898 2.09057 2.67063 2.06922 2.67348 2.06941 2.06947 1.93453 2.05700 2.29144 1.83374 2.07547 2.17440 2.03007 1.87106 2.18334 2.22790 1.82608 2.26630 2.17954 2.11303 2.05890 2.11046 1.95915 2.09093 2.23302 2.14824 2.07677 2.05693 1.84059 1.85629 1.94197 1.84216 1.99506 1.97653 2.07894 2.10973 2.09428 2.08259 2.08245 2.11810 1.92753 1.89285 1.92702 1.91094 1.89815 1.90724 1.93491 1.92952 1.91779 1.89430 1.89349 1.89285 2.10418 2.08176 2.09716 2.10089 2.08533 2.09697 2.08900 2.09683 2.09733 -0.02022 3.14086 0.01560 -3.08363 3.13427 0.03504 -2.43964 0.65968 0.72619 -2.45768 0.01747 -3.11151 0.06428 -3.13137 3.11602 -0.07964 -2.14641 -0.05237 2.03683 1.07770 -3.11144 -1.02225 -1.89227 0.20932 2.29802 1.16158 -3.02002 -0.93132 -0.00446 2.97953 3.09335 -0.20584 2.84908 -1.35164 0.75917 -0.24139 1.84108 -2.33130 -0.00831 3.11940 -3.00249 0.12522 -1.62049 1.57288 1.33491 -1.75490 3.12566 0.00705 0.02760 -3.09101 -3.11933 0.01242 -0.01995 3.11181 -0.01573 3.14017 3.10309 -0.02420 0.00027 -3.13909 -3.13128 0.01255 -0.00349 -3.13727 3.12367 -0.01011 0.01132 -3.13809 -3.13252 0.00126 -0.00005 -0.00019 0.00009 0.00001 -0.00004 -0.00004 -0.00008 0.00002 0.00000 -0.00003 0.00002 -0.00003 0.00003 0.00005 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 0.00005 -0.00008 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00002 0.00004 -0.00002 0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00005 0.00002 -0.00002 0.00003 -0.00003 -0.00003 0.00003 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00003 0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00003 0.00002 0.00001 0.00000 0.00002 0.00001 0.00003 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 -0.00033 0.00029 -0.00004 -0.00001 -0.00006 -0.00022 0.00005 0.00002 0.00004 0.00002 -0.00006 0.00007 0.00000 -0.00001 0.00008 -0.00007 0.00001 -0.00007 0.00002 0.00004 0.00003 -0.00004 0.00000 0.00003 0.00003 0.00001 -0.00003 0.00005 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00025 -0.00027 -0.00002 0.00002 -0.00022 0.00008 0.00005 0.00033 -0.00039 -0.00002 -0.00033 0.00021 -0.00003 0.00012 -0.00009 -0.00001 -0.00005 0.00005 0.00008 -0.00002 -0.00006 0.00028 0.00003 -0.00004 -0.00018 0.00007 -0.00015 0.00011 -0.00007 -0.00004 0.00004 0.00009 -0.00012 -0.00004 -0.00003 0.00007 0.00013 0.00002 -0.00017 -0.00003 -0.00012 0.00004 0.00002 0.00001 0.00009 -0.00007 0.00004 0.00003 0.00000 0.00002 -0.00002 0.00002 0.00004 -0.00006 0.00021 0.00128 -0.00016 0.00010 -0.00141 -0.00115 -0.00224 -0.00220 -0.00091 -0.00088 -0.00018 -0.00021 -0.00066 -0.00057 -0.00223 -0.00214 -0.00274 -0.00262 -0.00279 -0.00129 -0.00116 -0.00134 0.00003 -0.00005 0.00001 -0.00151 -0.00158 -0.00153 0.00004 -0.00084 -0.00020 -0.00109 -0.00002 0.00036 0.00007 0.00028 0.00066 0.00037 0.00009 0.00011 0.00098 0.00100 0.00408 0.00399 0.00300 0.00291 0.00003 0.00004 0.00000 0.00000 -0.00010 0.00005 -0.00007 0.00008 -0.00001 0.00005 -0.00001 0.00004 0.00016 0.00001 0.00000 -0.00015 0.00009 0.00000 0.00004 -0.00005 -0.00017 -0.00008 -0.00002 0.00007 -0.00006 -0.00021 0.00011 0.00001 -0.00005 0.00001 -0.00005 -0.00005 -0.00002 -0.00010 0.00007 -0.00003 0.00003 0.00004 0.00005 -0.00001 0.00004 -0.00001 -0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00003 0.00001 0.00001 0.00000 -0.00003 0.00000 0.00001 -0.00001 -0.00015 0.00016 0.00003 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-0.00109 -0.00121 -0.00112 0.00003 -0.00148 -0.00076 -0.00226 -0.00014 0.00009 0.00028 0.00079 0.00103 0.00121 0.00034 0.00014 0.00178 0.00158 0.00478 0.00470 0.00298 0.00291 0.00023 0.00004 -0.00005 -0.00025 -0.00007 -0.00007 0.00021 0.00021 -0.00007 -0.00007 0.00013 0.00012 -0.00025 -0.00006 -0.00025 -0.00005 0.00002 0.00002 0.00003 0.00002 0.00014 0.00015 -0.00006 -0.00005 2.67080 2.69854 2.68592 2.40475 2.62862 2.65102 2.72797 2.57321 2.61743 2.78323 2.77764 2.66327 2.80791 2.69571 2.85006 2.67122 2.67364 2.05543 2.66737 2.06506 2.66406 2.06565 2.09044 2.07950 2.09155 2.09222 2.07897 2.09055 2.67069 2.06921 2.67344 2.06941 2.06947 1.93453 2.05710 2.29133 1.83375 2.07541 2.17420 2.03017 1.87111 2.18382 2.22733 1.82604 2.26604 2.17962 2.11319 2.05897 2.11024 1.95914 2.09086 2.23310 2.14824 2.07669 2.05702 1.84083 1.85617 1.94171 1.84229 1.99521 1.97641 2.07910 2.10973 2.09413 2.08272 2.08254 2.11789 1.92732 1.89282 1.92728 1.91118 1.89817 1.90696 1.93481 1.92941 1.91792 1.89432 1.89351 1.89292 2.10416 2.08178 2.09716 2.10089 2.08530 2.09699 2.08895 2.09688 2.09733 -0.01965 -3.14107 0.01523 -3.08321 3.13310 0.03466 -2.44280 0.65679 0.72387 -2.45973 0.01691 -3.11188 0.06410 -3.13147 3.11359 -0.08198 -2.15089 -0.05670 2.03229 1.07529 -3.11371 -1.02472 -1.89116 0.21031 2.29909 1.16049 -3.02123 -0.93244 -0.00444 2.97805 3.09259 -0.20811 2.84894 -1.35154 0.75945 -0.24060 1.84210 -2.33009 -0.00797 3.11954 -3.00071 0.12680 -1.61571 1.57758 1.33790 -1.75199 3.12590 0.00709 0.02754 -3.09126 -3.11940 0.01235 -0.01973 3.11201 -0.01580 3.14010 3.10321 -0.02407 0.00001 -3.13915 -3.13153 0.01249 -0.00347 -3.13725 3.12370 -0.01009 0.01146 -3.13794 -3.13258 0.00120 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000190 0.000025 0.009919 0.002197 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.340005e-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 5 5 5 6 7 7 7 8 8 9 9 10 10 11 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 13 13 13 12 6 8 10 11 12 16 17 9 13 11 12 14 15 21 18 22 19 23 24 25 26 27 28 29 20 30 20 31 32 1.4134 1.4283 1.4211 1.2726 1.391 1.4029 1.4437 1.3617 1.3851 1.4729 1.4698 1.4094 1.4858 1.4265 1.5082 1.4135 1.4148 1.0877 1.4116 1.0928 1.4097 1.0931 1.1062 1.1004 1.1068 1.1071 1.1001 1.1063 1.4132 1.095 1.4147 1.0951 1.0951 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 8 5 12 12 16 5 5 9 8 8 11 5 5 14 6 6 9 4 4 7 1 1 1 2 2 3 10 10 18 10 10 19 7 7 7 24 24 25 7 7 7 27 27 28 14 14 20 15 15 20 18 18 19 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 8 10 10 11 16 17 17 9 13 13 11 12 12 14 15 15 9 21 21 7 9 9 2 3 8 3 8 8 18 22 22 19 23 23 24 25 26 25 26 26 27 28 29 28 29 29 20 30 30 20 31 31 19 32 32 110.8406 117.8576 131.2899 105.0655 118.9158 124.5837 116.3145 107.2038 125.0963 127.6491 104.6265 129.8494 124.8786 121.0679 117.9664 120.9205 112.251 119.8015 127.9428 123.0851 118.9903 117.8537 105.4579 106.3576 111.2666 105.548 114.3086 113.2469 119.1144 120.8788 119.9937 119.3238 119.3155 121.3583 110.4394 108.4523 110.4099 109.4891 108.7561 109.2768 110.8622 110.5536 109.8816 108.5354 108.4892 108.4526 120.5606 119.2759 120.1584 120.3722 119.4804 120.1473 119.6909 120.1394 120.1682 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 10 6 6 10 10 6 6 8 8 5 5 16 16 17 17 12 12 12 17 17 17 12 12 12 16 16 16 5 5 13 13 5 5 5 9 9 9 8 8 12 12 8 8 11 11 5 5 15 15 5 5 14 14 10 10 22 22 10 10 23 23 14 14 30 30 15 15 31 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 6 6 8 8 8 8 10 10 10 10 11 11 12 12 12 12 16 16 16 16 16 16 17 17 17 17 17 17 9 9 9 9 13 13 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 11 11 9 13 9 13 14 15 14 15 9 21 4 9 4 9 24 25 26 24 25 26 27 28 29 27 28 29 11 12 11 12 1 2 3 1 2 3 6 21 6 21 4 7 4 7 18 22 18 22 19 23 19 23 20 30 20 30 20 31 20 31 19 32 19 32 18 32 18 -1.1583 -180.042 0.8939 -176.6788 179.5803 2.0077 -139.7808 37.797 41.6077 -140.8144 1.0008 -178.2762 3.6832 -179.4143 178.5346 -4.5629 -122.98 -3.0004 116.7018 61.7478 -178.2726 -58.5704 -108.419 11.9932 131.6666 66.5536 -173.0342 -53.3607 -0.2558 170.7144 177.2358 -11.794 163.2402 -77.4431 43.4973 -13.8308 105.4859 -133.5737 -0.4761 178.7284 -172.03 7.1745 -92.8473 90.1196 76.4848 -100.5483 179.0874 0.4042 1.5812 -177.1021 -178.7244 0.7119 -1.1428 178.2934 -0.9014 179.9186 177.7937 -1.3863 0.0153 -179.8568 -179.409 0.7188 -0.1998 -179.7521 178.973 -0.5794 0.6485 -179.7993 -179.4802 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 271.1538095999998 AuxInfo=1/0/N:16,17,20,18,19,14,15,11,10,9,8,12,13,1,2,3,6,7,5,4/E:(1,2)(4,5)(6,7)(14,15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.2,20.1/rA:32FFFO1NN2NC3C3C3C3C3CC3C3CCC3C3C3HHHHHHHHHHHH/rB:;;;;s5;;s5;s8;s5;s6s9;s4s7s9;s1s2s3s8;s10;s10;s7;s7;s14;s15;s18s19;s11;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.168783 0.000000 2.174627 2.174529 0.000000 3.242587 4.420243 4.912739 0.000000 3.672623 3.032642 3.015343 4.308857 0.000000 4.651230 4.262090 4.243058 4.395261 1.343967 0.000000 3.316692 5.021919 4.440823 2.322012 4.398336 4.485128 0.000000 2.392287 2.391775 2.377822 3.239005 1.364180 2.269104 3.339004 0.000000 2.955123 3.538519 3.523979 2.325127 2.156036 2.256178 2.449650 1.356260 0.000000 4.356914 3.127003 3.112866 5.578114 1.395016 2.369574 5.656502 2.462691 3.517400 0.000000 4.282429 4.458622 4.440514 3.297317 2.098832 1.335613 3.399205 2.199008 1.389296 3.432735 0.000000 2.877815 4.174507 4.164540 1.230928 3.579147 3.671509 1.405223 2.503479 1.461112 4.893726 2.564474 0.000000 1.371517 1.371455 1.370360 3.744842 2.500637 3.668716 3.825923 1.477598 2.588629 3.003442 3.661005 3.190351 0.000000 4.956589 3.214471 3.937869 6.129234 2.405541 3.220208 6.641363 3.318742 4.364613 1.388908 4.276934 5.683614 3.642196 0.000000 4.958902 3.947621 3.201674 6.540223 2.405724 3.219269 6.172289 3.320215 4.365457 1.388821 4.276579 5.684817 3.644522 2.416015 0.000000 4.103947 6.042744 5.550942 2.808355 5.809404 5.893544 1.457096 4.672931 3.793638 7.057661 4.736839 2.471889 4.938823 7.982548 7.580879 0.000000 3.814842 5.392865 4.235262 3.672561 4.364769 4.449344 1.462038 3.542791 2.920226 5.484499 3.603571 2.544297 4.048807 6.672922 5.678824 2.468524 0.000000 5.990660 4.090903 4.682596 7.478589 3.679076 4.469135 7.910261 4.585622 5.707859 2.405496 5.609603 7.018039 4.674679 1.394837 2.789735 9.252096 7.833821 0.000000 5.992650 4.688977 4.083090 7.818987 3.679184 4.468423 7.520832 4.586718 5.708528 2.405401 5.609323 7.019054 4.676552 2.789610 1.394885 8.907945 7.006534 2.415811 0.000000 6.446777 4.750035 4.744476 8.228875 4.172634 4.977145 8.294630 5.102986 6.272874 2.777622 6.168809 7.598382 5.114257 2.415902 2.416081 9.665283 7.978209 1.394728 1.394867 0.000000 5.191860 5.497102 5.478323 3.603403 3.124143 2.083947 3.694660 3.256997 2.236981 4.391859 1.080573 2.995662 4.697592 5.182128 5.181017 4.883517 3.931211 6.494160 6.493257 7.058924 0.000000 4.945354 3.169444 4.397222 5.721582 2.654286 3.305094 6.605991 3.377228 4.254588 2.161521 4.181241 5.481678 3.768130 1.087043 3.405822 7.876839 6.865711 2.147356 3.876594 3.396200 5.023003 0.000000 4.949391 4.406386 3.154974 6.482995 2.654574 3.303499 5.736815 3.379758 4.256105 2.161418 4.180607 5.483858 3.772046 3.405820 1.087046 7.133478 5.022206 3.876722 2.147483 3.396435 5.020987 4.312038 0.000000 5.121527 7.003690 6.393776 3.568527 6.420640 6.316637 2.084683 5.413916 4.404778 7.706957 5.108198 3.187066 5.847009 8.700482 8.169229 1.093938 2.712965 9.984286 9.524999 10.353785 5.049158 8.618689 7.634513 0.000000 4.241719 6.095553 5.983188 2.383418 6.114705 6.193968 2.123584 4.936469 4.020238 7.384706 4.990877 2.565621 5.169143 8.158731 8.070771 1.092773 3.416057 9.461968 9.386295 10.014925 5.104347 7.910903 7.748136 1.779048 0.000000 4.005711 6.108100 5.424666 3.538096 6.237732 6.509976 2.083844 5.026978 4.393660 7.373919 5.468790 3.168601 4.999303 8.320321 7.778995 1.093898 2.718000 9.514126 9.044646 9.839154 5.751209 8.291131 7.292979 1.787286 1.779014 0.000000 3.687606 5.437449 4.024941 4.259768 4.882080 5.204524 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9.006805 6.487714 3.444312 3.442342 11.167194 9.447733 2.179606 2.181275 1.095115 8.225175 4.343679 4.356515 11.874483 11.414196 11.416947 9.539305 8.488535 10.269057 2.513228 2.515064 0.000000 0.7278391 0.2074744 0.1860076 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= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 10440 NPrTT= 54412 LenC2= 9168 LenP2D= 29795. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 8.74D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 216 216 216 216 216 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1039.95034460179 -1039.40889884023 0.541445761563 -1040.08439807891 -0.675499238682 -1040.23792452714 -0.153526448231 -1040.28142120653 -0.043496679388 -1040.32142638716 -0.040005180629 -1040.32316558597 -0.001739198817 -1040.32339755200 -0.000231966024 -1040.32348466895 -0.000087116951 -1040.32348810560 -0.000003436650 -1040.32345508320 0.000033022400 -1040.32345488131 0.000000201887 -1040.32345534270 -0.000000461386 -1040.32345563114 -0.000000288444 -1040.32345568563 -0.000000054490 -1040.32345568664 -0.000000001010 -1040.32345568670 -0.000000000062 -1040.32345568673 -0.000000000022 -1040.32345568671 0.000000000015 -1040.32345569 19 1.037209563024e+03 -5.705358639216e+03 1.994951672514e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 939524096 MDV= 621819667 LenX= 621819667 LenY= 621769050 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.39466651e-01 -3.94893651e-01 1.63379737e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.036345958 0.007179614 -0.002121727 -0.026464536 0.008205565 -0.032219002 -0.019045199 0.007064741 0.041793173 0.026872530 0.011352140 -0.049398167 -0.021714312 0.012123941 0.001933893 -0.014340205 -0.022725836 -0.000129338 -0.014729888 -0.005791580 -0.018862332 -0.014440237 0.020442979 0.001383484 0.038367121 0.001830895 0.007322003 -0.018433980 0.004780052 0.001584775 0.022416864 -0.033886795 -0.004194409 0.008421105 -0.003908309 0.042904493 0.007240526 -0.013758547 -0.005448366 -0.003539718 0.000704162 -0.016224201 -0.000059938 -0.000925761 0.016446048 -0.000137587 0.000287278 0.001964336 0.004158047 0.002364789 -0.004365405 -0.005884277 0.001602203 -0.008586573 -0.003902402 0.000692895 0.009828384 -0.011966597 0.002906092 0.001550412 0.005211370 -0.002504212 -0.000856207 0.004692083 -0.001130628 -0.003556705 0.005164843 -0.001497040 0.002503653 0.008132868 -0.003701362 0.003940645 -0.003452195 -0.000515285 -0.005708982 0.004698256 0.007500441 0.004268106 -0.000446439 0.005609310 0.008431286 -0.005425409 -0.002099136 -0.003080873 0.003448266 -0.005200114 0.007487772 -0.003082269 0.000948229 -0.005100036 -0.001926395 0.000411764 0.005711478 -0.006178255 0.001637515 0.000798384 0.049398167 0.013934951 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1040.35330682091 -1040.35334856416 -0.000041743247 -1040.35334786427 0.000000699882 -1040.35334884796 -0.000000983689 -1040.35334888845 -0.000000040484 -1040.35334892002 -0.000000031573 -1040.35334892200 -0.000000001976 -1040.35334892212 -0.000000000126 -1040.35334892206 0.000000000057 -1040.35334892 9 1.035619064652e+03 -5.626068130689e+03 1.956339675539e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 939524096 MDV= 621819667 LenX= 621819667 LenY= 621769050 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.319976 -24.315283 -24.312073 -18.739823 -14.114908 -14.052673 -14.046862 -10.173463 -10.014563 -9.988296 -9.972606 -9.948963 -9.948582 -9.941386 -9.929816 -9.925995 -9.924922 -9.923886 -9.923775 -9.922684 -1.200766 -1.126590 -1.119463 -0.998504 -0.953481 -0.864604 -0.821629 -0.785381 -0.768119 -0.695703 -0.695328 -0.674521 -0.666656 -0.648617 -0.600170 -0.590365 -0.566271 -0.559315 -0.535244 -0.528554 -0.522631 -0.501360 -0.478054 -0.467003 -0.449345 -0.440583 -0.431344 -0.427839 -0.417172 -0.408874 -0.404272 -0.400777 -0.398425 -0.388768 -0.375677 -0.372245 -0.370282 -0.367643 -0.365421 -0.357953 -0.355667 -0.345748 -0.342046 -0.334622 -0.328352 -0.321928 -0.278697 -0.266289 -0.260227 -0.243427 -0.233306 -0.213456 -0.207162 -0.090986 -0.054498 -0.045753 -0.036854 -0.018778 -0.000795 0.029988 0.066328 0.075609 0.078034 0.078268 0.089730 0.093233 0.104786 0.115847 0.118166 0.120960 0.129172 0.141305 0.143199 0.147801 0.149422 0.154731 0.166597 0.173171 0.174977 0.188820 0.192072 0.199982 0.206523 0.216270 0.218326 0.233795 0.241202 0.249016 0.253988 0.261065 0.264968 0.273920 0.281297 0.295037 0.296305 0.299552 0.314134 0.321657 0.325353 0.330313 0.345453 0.352206 0.357220 0.358769 0.369039 0.370277 0.374191 0.382097 0.388069 0.397276 0.402085 0.411123 0.413526 0.425872 0.432270 0.447226 0.455984 0.468671 0.472301 0.483311 0.489412 0.504177 0.514123 0.529094 0.554969 0.561151 0.581009 0.602251 0.609401 0.614319 0.622425 0.641253 0.647132 0.661842 0.664041 0.685467 0.692088 0.715399 0.760204 0.766959 0.794732 0.805695 0.818069 0.852957 0.866890 0.876114 0.891600 0.892510 0.898504 0.909352 0.925008 0.940362 0.952268 0.960656 0.972932 0.983829 0.996763 1.009825 1.022667 1.035124 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5PZ 6PX 6PY 6PZ 7 N 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 32 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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|32 H 1S|2S 1.13103 0.86122 1.03105 0.91476 1.14584 1.36260 1.40117 0.34621 0.45948 0.49335 1.13104 0.86123 1.03055 0.91952 1.37889 1.38276 1.14263 0.48687 0.47481 0.35074 1.13104 0.86122 1.03162 0.91564 1.28686 1.34591 1.27256 0.42898 0.45479 0.41959 1.13255 0.85916 0.97542 0.86677 1.26010 1.06020 1.04693 0.41925 0.39259 0.24612 1.15929 0.83086 0.83448 0.76099 0.99475 0.92979 1.11793 0.14359 0.10886 0.41156 1.16010 0.82997 0.91472 0.82338 1.02811 0.88728 0.89780 0.10020 0.08468 0.28665 1.15921 0.83112 0.82575 0.66703 0.96654 1.14233 0.96431 0.09584 0.38961 0.07216 1.17418 0.81413 0.74981 0.35037 0.85231 0.86213 0.91888 -0.02567 -0.08092 0.21510 1.17430 0.81390 0.75185 0.45993 0.91041 0.89531 0.81710 -0.08838 -0.07296 0.26720 1.17436 0.81411 0.76616 0.30106 0.78354 0.89849 0.90021 -0.07268 0.01290 -0.04584 1.17436 0.81410 0.76823 0.52646 0.85069 0.95030 0.80844 0.10897 0.17165 0.22657 1.17449 0.81399 0.78419 0.27253 0.87782 0.77630 0.84644 0.10339 0.16264 0.03002 1.17485 0.81373 0.80892 0.37475 0.68927 0.89674 0.70472 0.07401 0.10792 0.07485 1.17436 0.81407 0.75433 0.54670 0.92819 0.83821 0.85841 0.08393 0.17666 0.19151 1.17438 0.81406 0.75566 0.54611 0.91944 0.84984 0.84747 0.07533 0.19814 0.19117 1.17424 0.81438 0.73292 0.69800 0.77012 0.94135 0.98168 0.08027 0.19716 0.21881 1.17425 0.81440 0.73339 0.70848 0.95019 0.95250 0.78822 0.19223 0.21026 0.08616 1.17441 0.81414 0.75664 0.53091 0.90847 0.84020 0.85627 -0.00162 0.18898 0.14327 1.17442 0.81415 0.75652 0.52749 0.91451 0.83543 0.85472 0.02937 0.14064 0.15971 1.17442 0.81417 0.75714 0.53543 0.93742 0.82585 0.83774 0.14718 0.11860 0.09113 0.51022 0.20412 0.51239 0.21284 0.51085 0.21915 0.51041 0.26450 0.50299 0.21441 0.50971 0.26014 0.50926 0.24845 0.51093 0.23404 0.51069 0.26049 0.51477 0.25004 0.51495 0.25073 0.51502 0.24974 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 F F F O N N N C C C C C C C C C C C C C H H H H H H H H H H H H -0.146700 -0.159030 -0.148206 -0.259077 -0.292094 -0.012879 -0.113897 0.169689 0.071342 0.467675 -0.399759 0.158188 0.280246 -0.366355 -0.371606 -0.608939 -0.610064 -0.211670 -0.206948 -0.239080 0.285664 0.274775 0.270000 0.225091 0.282600 0.230149 0.242285 0.255029 0.228825 0.235192 0.234314 0.235242 0.00000 -2.51972656e-01 2.27269652e-03 1.67247728e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6405 0.0058 4.2510 4.2990 -91.6725 -119.6118 -116.4780 0.0051 13.5717 -5.9211 17.5816 -10.3577 -7.2239 0.0051 13.5717 -5.9211 -41.0942 17.4492 -5.6019 3.8404 27.7212 50.3369 -19.6978 10.3292 -2.2813 10.3711 -5051.4082 -1126.1182 -659.1327 -9.2084 86.5725 -77.1890 73.7742 19.7351 61.9812 -1175.6670 -1097.2774 -296.3594 -75.1766 -2.5635 12.6406 0 -1040.3533489 7.423E-9 4.851E-5 13.0714965,-7.7006906,-5.3708059,0.0037779,10.0902206,-4.4021586 C01 [X(C13H12F3N3O1)] -0.2519727 0.0022727 1.6724773 @ -0.000041086 -0.000039333 0.000002208 0.000029882 -0.000089588 0.000165982 -0.000049350 0.000020707 0.000070518 -0.000006804 0.000012877 -0.000013893 -0.000036153 -0.000048255 0.000055287 -0.000030516 0.000032096 -0.000053793 0.000060345 -0.000025719 -0.000030157 -0.000034270 -0.000087517 -0.000095932 0.000003590 0.000117266 0.000087713 0.000130331 -0.000021757 -0.000027937 0.000012097 -0.000038570 0.000028670 -0.000000761 -0.000031190 -0.000009003 0.000048208 0.000131341 -0.000251133 -0.000049383 -0.000004685 0.000032313 0.000017471 0.000045742 -0.000035248 -0.000045189 -0.000002323 0.000010856 -0.000017984 0.000014424 0.000021553 0.000035881 0.000015714 -0.000030664 -0.000032131 -0.000015081 0.000010765 -0.000007631 -0.000009054 0.000021117 -0.000001214 0.000001983 0.000023356 0.000003762 0.000009905 0.000008195 -0.000009338 -0.000008027 0.000027743 0.000002992 0.000003009 0.000005023 -0.000000391 -0.000000152 -0.000009109 0.000011012 0.000008095 -0.000014964 0.000001715 0.000009051 -0.000006539 0.000003616 -0.000000987 -0.000004719 0.000002069 0.000008878 0.000001472 -0.000001151 -0.000006312 -0.000000473 0.000003990 -0.000000548 0.000006442 -0.000003607 -0.000001986 0.000004350 271.1538095999998 AuxInfo=1/0/N:16,17,20,18,19,14,15,11,10,9,8,12,13,1,2,3,6,7,5,4/E:(1,2)(4,5)(6,7)(14,15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.2,20.1/rA:32FFFO1NN2NC3C3C3C3C3CC3C3CCC3C3C3HHHHHHHHHHHH/rB:;;;;s5;;s5;s8;s5;s6s9;s4s7s9;s1s2s3s8;s10;s10;s7;s7;s14;s15;s18s19;s11;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000176747 EM64L-G09RevD.01 15-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H12F3N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 271.1538095999998 0 1 AuxInfo=1/0/N:16,17,20,18,19,14,15,11,10,9,8,12,13,1,2,3,6,7,5,4/E:(1,2)(4,5)(6,7)(14,15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.2,20.1/rA:32FFFO1NN2NC3C3C3C3C3CC3C3CCC3C3C3HHHHHHHHHHHH/rB:;;;;s5;;s5;s8;s5;s6s9;s4s7s9;s1s2s3s8;s10;s10;s7;s7;s14;s15;s18s19;s11;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15564.inp" -scrdir="/scratch/" chk=000176747-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 000176747 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 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000247 0.000068 0.029878 0.010370 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.484724e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1593.7560613854 224 528 224 73 73 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 32 32 32 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 0 271.1538095999998 AuxInfo=1/0/N:16,17,20,18,19,14,15,11,10,9,8,12,13,1,2,3,6,7,5,4/E:(1,2)(4,5)(6,7)(14,15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.2,20.1/rA:32FFFO1NN2NC3C3C3C3C3CC3C3CCC3C3C3HHHHHHHHHHHH/rB:;;;;s5;;s5;s8;s5;s6s9;s4s7s9;s1s2s3s8;s10;s10;s7;s7;s14;s15;s18s19;s11;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.261408 0.000000 2.269094 2.268861 0.000000 3.630145 4.359285 5.334228 0.000000 3.717029 3.264768 2.998249 4.443180 0.000000 4.647937 4.466667 4.282016 4.398833 1.391036 0.000000 3.089668 4.842841 4.822402 2.337139 4.606225 4.639077 0.000000 2.393521 2.448446 2.427770 3.420285 1.402885 2.300350 3.468397 0.000000 2.881282 3.511054 3.662397 2.398811 2.263640 2.315185 2.478909 1.409388 0.000000 4.559045 3.621925 3.125526 5.794955 1.443724 2.428200 5.956148 2.593337 3.687345 0.000000 4.239934 4.538447 4.550154 3.262970 2.184909 1.361682 3.495821 2.244232 1.426482 3.545306 0.000000 2.914393 4.058530 4.497320 1.272556 3.739960 3.751388 1.385088 2.642907 1.508162 5.133874 2.601898 0.000000 1.413438 1.428291 1.421118 3.983935 2.563721 3.727903 3.861333 1.485824 2.598519 3.212752 3.701363 3.292152 0.000000 4.698118 3.160110 3.117028 6.272876 2.487684 3.636293 6.662855 3.204938 4.480742 1.413505 4.612368 5.774039 3.288370 0.000000 5.714836 4.998337 4.119128 6.876602 2.449883 2.871850 6.823061 3.730064 4.621916 1.414842 4.156867 6.120176 4.446981 2.460702 0.000000 3.997833 5.816035 6.010442 2.801824 6.019261 6.035826 1.472858 4.821295 3.837810 7.367687 4.821717 2.461827 5.018279 7.981074 8.282611 0.000000 3.217003 5.182422 4.481377 3.697620 4.598971 4.699874 1.469814 3.610444 2.928352 5.811020 3.784972 2.527831 3.928185 6.637285 6.475598 2.499798 0.000000 5.929507 4.324168 4.085151 7.681322 3.767718 4.789792 8.026092 4.581880 5.862789 2.435587 5.896563 7.177187 4.548647 1.411557 2.827589 9.353968 7.901086 0.000000 6.761675 5.798417 4.893416 8.177524 3.743196 4.240573 8.159849 4.962159 5.970588 2.437778 5.548219 7.456662 5.443000 2.831731 1.409732 9.611900 7.769169 2.445281 0.000000 6.856694 5.525308 4.880774 8.534306 4.261147 5.039063 8.694191 5.311922 6.497960 2.817989 6.293100 7.919198 5.488592 2.453224 2.450644 10.095685 8.405744 1.413236 1.414745 0.000000 5.131758 5.551573 5.608032 3.476992 3.217832 2.123545 3.762592 3.307973 2.264059 4.502784 1.087690 2.984729 4.736345 5.611477 4.942204 4.928219 4.136252 6.854384 6.319294 7.162405 0.000000 4.177699 2.290926 2.953679 5.749032 2.735762 3.956150 6.349348 3.017457 4.292455 2.185796 4.679202 5.397795 2.826915 1.092791 3.453130 7.559197 6.505488 2.174610 3.924034 3.441166 5.699922 0.000000 5.984253 5.615315 4.615248 6.834900 2.646772 2.591046 6.609637 3.912807 4.518366 2.170488 3.822505 6.003746 4.854992 3.442702 1.093077 8.079464 6.174501 3.920414 2.187679 3.449134 4.446235 4.345896 0.000000 4.963001 6.823000 6.844550 3.575647 6.672266 6.511850 2.128625 5.587954 4.487027 8.048061 5.246270 3.210610 5.929235 8.787622 8.839033 1.106235 2.796643 10.153800 10.198931 10.797852 5.158707 8.450854 8.511682 0.000000 4.317095 5.824383 6.416259 2.294209 6.223014 6.206552 2.099097 5.029024 4.001826 7.589717 4.958287 2.497271 5.256589 8.111666 8.596747 1.100414 3.418923 9.509925 9.924433 10.337592 5.011977 7.591706 8.452253 1.801923 0.000000 3.855245 5.842632 5.953585 3.545848 6.492070 6.707509 2.128665 5.198783 4.455398 7.749303 5.595705 3.173280 5.084536 8.246488 8.708279 1.106773 2.772832 9.578764 9.978451 10.373276 5.841475 7.772243 8.583417 1.798904 1.799999 0.000000 2.888954 5.065085 4.198723 4.283738 5.031330 5.392929 2.131935 3.936851 3.585905 6.099798 4.623149 3.184366 3.837512 6.767439 6.819725 2.839316 1.107142 7.972043 8.019812 8.536786 5.116222 6.578565 6.637419 3.269757 3.798030 2.662990 0.000000 3.190632 4.860427 3.919793 3.922778 3.728631 3.811436 2.122756 2.961082 2.441075 4.886614 3.092240 2.654223 3.504931 5.829699 5.440496 3.434968 1.100148 7.051071 6.737585 7.449624 3.565644 5.840244 5.096370 3.753478 4.216782 3.796746 1.791783 0.000000 4.312602 6.282780 5.499743 4.373183 5.444862 5.342222 2.119001 4.591341 3.772622 6.661439 4.370916 3.299797 5.016146 7.592495 7.180351 2.725939 1.106282 8.832642 8.485704 9.235085 4.487623 7.529563 6.740999 2.564436 3.732274 3.063442 1.796236 1.790151 0.000000 6.358613 4.532758 4.572628 8.231921 4.652007 5.734652 8.695525 5.292680 6.608376 3.426115 6.766724 7.823543 5.034051 2.168676 3.922522 9.954075 8.641300 1.094984 3.439627 2.179703 7.742650 2.493433 5.015266 10.818495 10.054192 10.109712 8.630377 7.862461 9.621538 0.000000 7.692744 6.860625 5.811558 9.042922 4.617305 4.907950 8.913272 5.870421 6.778176 3.429309 6.222515 8.275418 6.419461 3.926796 2.169336 10.380941 8.423964 3.439448 1.095085 2.181026 6.888038 5.019007 2.517581 10.892885 10.742762 10.773641 8.705880 7.355518 9.047352 4.347697 0.000000 7.840372 6.447214 5.792033 9.611079 5.356225 6.104239 9.769875 6.391206 7.591531 3.913100 7.375667 9.006805 6.487714 3.444312 3.442342 11.167194 9.447733 2.179606 2.181275 1.095115 8.225175 4.343679 4.356515 11.874483 11.414196 11.416947 9.539304 8.488535 10.269058 2.513228 2.515065 0.000000 C13H12F3N3O 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 0 271.1538095999998 AuxInfo=1/0/N:16,17,20,18,19,14,15,11,10,9,8,12,13,1,2,3,6,7,5,4/E:(1,2)(4,5)(6,7)(14,15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.2,20.1/rA:32FFFO1NN2NC3C3C3C3C3CC3C3CCC3C3C3HHHHHHHHHHHH/rB:;;;;s5;;s5;s8;s5;s6s9;s4s7s9;s1s2s3s8;s10;s10;s7;s7;s14;s15;s18s19;s11;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7278390 0.2074744 0.1860076 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= 10440 NPrTT= 54412 LenC2= 9168 LenP2D= 29795. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 8.74D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 216 216 216 216 216 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1039.96928777037 -1039.30568938003 0.663598390348 -1039.98991596632 -0.684226586293 -1040.30892457604 -0.319008609717 -1040.32168159426 -0.012757018226 -1040.35171568930 -0.030034095035 -1040.35308074401 -0.001365054713 -1040.35316735026 -0.000086606251 -1040.35323917615 -0.000071825884 -1040.35326742330 -0.000028247156 -1040.35328431482 -0.000016891515 -1040.35328725129 -0.000002936476 -1040.35334769321 -0.000060441915 -1040.35334786831 -0.000000175103 -1040.35334792503 -0.000000056721 -1040.35334806793 -0.000000142894 -1040.35334807990 -0.000000011973 -1040.35334808071 -0.000000000809 -1040.35334808086 -0.000000000148 -1040.35334808089 -0.000000000032 -1040.35334808091 -0.000000000019 -1040.35334808 21 1.035618976286e+03 -5.626067983723e+03 1.956339597971e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323399998. IVT= 172198 IEndB= 172198 NGot= 939524096 MDV= 621819299 LenX= 621819299 LenY= 621768682 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= 25200 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323237464. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.11D-14 1.01D-09 XBig12= 4.64D+02 1.10D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.11D-14 1.01D-09 XBig12= 1.19D+02 3.57D+00. 96 vectors produced by pass 2 Test12= 1.11D-14 1.01D-09 XBig12= 7.33D-01 8.21D-02. 96 vectors produced by pass 3 Test12= 1.11D-14 1.01D-09 XBig12= 5.86D-04 2.45D-03. 80 vectors produced by pass 4 Test12= 1.11D-14 1.01D-09 XBig12= 9.49D-08 2.57D-05. 17 vectors produced by pass 5 Test12= 1.11D-14 1.01D-09 XBig12= 8.58D-12 2.87D-07. 3 vectors produced by pass 6 Test12= 1.11D-14 1.01D-09 XBig12= 1.65D-15 4.41D-09. InvSVY: IOpt=1 It= 1 EMax= 6.96D-15 Solved reduced A of dimension 484 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.450 -8.199 143.502 -6.517 -10.953 116.347 409.291 -19.592 295.213 -26.845 -32.932 235.776 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2405.700S 2017-09-15T12:35:24.000+02:00 -24.31999 -24.31528 -24.31208 -18.73983 -14.11491 -14.05268 -14.04688 -10.17346 -10.01456 -9.98829 -9.97260 -9.94896 -9.94858 -9.94139 -9.92981 -9.92599 -9.92492 -9.92389 -9.92378 -9.92268 -1.20077 -1.12659 -1.11947 -0.99850 -0.95349 -0.86461 -0.82163 -0.78538 -0.76812 -0.69570 -0.69532 -0.67452 -0.66666 -0.64862 -0.60017 -0.59036 -0.56627 -0.55931 -0.53524 -0.52855 -0.52263 -0.50136 -0.47806 -0.46700 -0.44935 -0.44058 -0.43135 -0.42784 -0.41717 -0.40887 -0.40427 -0.40078 -0.39843 -0.38876 -0.37568 -0.37225 -0.37028 -0.36764 -0.36542 -0.35795 -0.35567 -0.34575 -0.34205 -0.33462 -0.32836 -0.32193 -0.27870 -0.26629 -0.26023 -0.24342 -0.23330 -0.21346 -0.20716 -0.09098 -0.05449 -0.04575 -0.03685 -0.01878 -0.00078 0.02999 0.06633 0.07561 0.07802 0.07827 0.08973 0.09323 0.10478 0.11584 0.11816 0.12096 0.12918 0.14130 0.14321 0.14779 0.14944 0.15473 0.16670 0.17318 0.17500 0.18882 0.19210 0.19999 0.20653 0.21627 0.21835 0.23379 0.24122 0.24906 0.25401 0.26107 0.26498 0.27399 0.28128 0.29507 0.29630 0.29958 0.31413 0.32167 0.32537 0.33032 0.34546 0.35219 0.35723 0.35878 0.36902 0.37025 0.37420 0.38213 0.38808 0.39726 0.40202 0.41111 0.41354 0.42588 0.43227 0.44724 0.45602 0.46867 0.47230 0.48329 0.48943 0.50419 0.51413 0.52910 0.55496 0.56115 0.58102 0.60225 0.60940 0.61430 0.62241 0.64126 0.64712 0.66183 0.66405 0.68547 0.69209 0.71539 0.76021 0.76697 0.79477 0.80569 0.81809 0.85297 0.86687 0.87613 0.89160 0.89252 0.89851 0.90935 0.92502 0.94037 0.95227 0.96067 0.97292 0.98385 0.99678 1.00985 1.02270 1.03513 1.05726 1.07104 1.08880 1.09494 1.11402 1.12155 1.13883 1.14869 1.16109 1.18141 1.19138 1.20715 1.26385 1.28038 1.30268 1.36322 1.41371 1.44368 1.48789 1.49515 1.66520 1.83221 1.90512 2.18685 22.22489 22.29695 22.43523 22.51556 22.51894 22.54183 22.55483 22.56198 22.57381 22.61571 22.65813 22.70961 22.75589 31.45138 31.47582 31.48339 41.55054 52.90734 52.94091 53.05274 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 F F F O N N N C C C C C C C C C C C C C H H H H H H H H H H H H -0.146707 -0.159110 -0.148263 -0.259173 -0.292151 -0.012913 -0.114139 0.169675 0.071433 0.467754 -0.399795 0.158404 0.280480 -0.366424 -0.371555 -0.608583 -0.610180 -0.211676 -0.206967 -0.239112 0.285667 0.274743 0.269986 0.225034 0.282477 0.230088 0.242323 0.255065 0.228851 0.235195 0.234322 0.235252 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 N N N C C C C C C C C C C C C C -0.146707 -0.159110 -0.148263 -0.259173 -0.292151 -0.012913 -0.114139 0.169675 0.071433 0.467754 -0.114129 0.158404 0.280480 -0.091681 -0.101569 0.129016 0.116060 0.023519 0.027354 -0.003861 0.00000 -2.37665067e-01 -4.72765177e-01 1.60626978e+00 2.50449873e+02 -8.19878546e+00 1.43502028e+02 -6.51653536e+00 -1.09532130e+01 1.16347173e+02 -1.6616 -0.0005 -0.0002 0.0006 3.6940 11.6061 29.1066 38.5729 41.8623 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.0255 38.5410 41.8154 58.0047 71.3329 96.4817 118.1819 128.7440 142.7845 145.5665 154.9478 200.5817 233.0421 254.3795 270.2480 287.4193 328.6531 355.4874 370.9082 387.4625 407.0326 426.2716 443.2730 465.3749 507.7519 532.1606 573.1482 612.0607 639.2655 652.7986 662.7251 686.2764 693.8162 726.2969 733.4173 768.0009 842.5987 852.5427 886.5260 921.0081 934.2694 961.5199 975.0476 984.4866 990.8268 995.8062 1007.6521 1023.6362 1051.7482 1062.4998 1083.4852 1094.3549 1107.7134 1145.7712 1156.6777 1174.9048 1192.2207 1209.1764 1243.6725 1269.5161 1313.8138 1328.2256 1367.0616 1386.6240 1397.1135 1415.5510 1428.1645 1438.6258 1449.1496 1469.4008 1470.8523 1487.6663 1488.0204 1498.3498 1548.0519 1579.6980 1600.6359 1609.9309 2970.4597 2975.8618 3046.1833 3051.6829 3115.9418 3120.0093 3136.7866 3149.0015 3164.8371 3180.0502 3185.8446 3236.0157 5.2791 6.0011 4.4029 10.0686 4.0526 5.4701 3.8992 3.1201 2.1505 2.0160 1.3015 5.2517 6.1886 6.7584 2.9691 8.3932 4.9869 5.0027 6.1223 4.3529 2.8753 5.4839 11.5258 6.2619 5.0771 7.6200 7.3689 6.4667 7.4660 8.9476 7.2221 5.4077 2.3357 6.8841 5.7081 1.6960 1.2528 1.4370 5.2442 1.4308 9.1121 8.2461 1.5269 3.9234 6.0896 1.4089 5.9602 2.6231 1.4013 2.6499 2.0485 1.2255 1.9997 1.4496 3.5138 1.0563 1.1288 1.8503 6.1237 7.8086 4.3695 1.4204 4.4977 9.0054 3.1210 1.1775 4.5566 1.3007 2.3739 1.0559 1.0469 2.0344 1.1708 1.3067 7.6403 6.2151 6.6844 6.0455 1.0362 1.0361 1.1014 1.1017 1.0966 1.0979 1.0857 1.0904 1.0956 1.0958 1.0977 1.0985 0.0026 0.0053 0.0045 0.0200 0.0121 0.0300 0.0321 0.0305 0.0258 0.0252 0.0184 0.1245 0.1980 0.2577 0.1278 0.4085 0.3174 0.3725 0.4962 0.3850 0.2807 0.5871 1.3343 0.7990 0.7712 1.2714 1.4262 1.4273 1.7976 2.2465 1.8689 1.5006 0.6624 2.1396 1.8090 0.5894 0.5241 0.6154 2.4284 0.7151 4.6861 4.4917 0.8553 2.2405 3.5224 0.8232 3.5656 1.6194 0.9133 1.7625 1.4169 0.8647 1.4457 1.1213 2.7698 0.8591 0.9453 1.5939 5.5806 7.4148 4.4438 1.4764 4.9524 10.2016 3.5893 1.3902 5.4759 1.5861 2.9372 1.3432 1.3345 2.6528 1.5275 1.7285 10.7877 9.1378 10.0901 9.2320 5.3871 5.4061 6.0213 6.0452 6.2729 6.2967 6.2940 6.3704 6.4653 6.5293 6.5643 6.7778 2.4745 3.3909 1.0889 0.4661 0.0536 1.9238 1.8331 0.0179 0.0873 0.0347 0.5013 0.8888 2.4605 0.3480 3.8539 1.7466 7.4042 6.5805 9.4498 6.6722 0.6217 1.2310 8.0999 7.0915 10.2849 6.2496 10.8688 0.5790 6.8392 8.1483 3.0412 4.0043 37.1229 2.7893 3.2894 72.0536 1.6416 20.1076 11.2379 16.6522 108.0759 168.0763 28.1579 111.7574 8.2478 1.6711 121.3267 27.3762 15.6455 16.6863 72.9917 0.6308 91.2479 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