Gaussian 09 GINC-KIMIK2032 CBGUSER 000231904 EM64L-G09RevD.01 20-Dec-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 198.18079999999992 0 1 AuxInfo=1/0/N:14,11,10,9,13,8,7,6,12,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.1/rA:23SO1NN2NC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s1;s4s6;s3;s6s8;s7;s8s10;s1s4s5;s2s3;s13;s9;s10;s11;s3;s14;s14;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8093.inp" -scrdir="/scratch/" chk=000231904.chk nprocshared=4 mem=7GB #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 000231904 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 4 4 5 5 5 6 6 7 8 8 9 10 10 11 13 14 14 14 6 12 13 8 13 18 7 12 12 22 23 7 9 10 9 11 15 11 16 17 14 19 20 21 1.7517 1.8134 1.2136 1.431 1.4148 1.0216 1.4188 1.3195 1.3853 1.0115 1.0167 1.4225 1.3852 1.4038 1.4061 1.4197 1.0967 1.3902 1.0902 1.0887 1.5035 1.098 1.1042 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 8 8 13 7 12 12 22 1 1 7 4 4 6 3 3 9 6 6 8 7 7 11 8 8 10 1 1 4 2 2 3 13 13 13 19 19 20 1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 12 13 18 18 12 22 23 23 7 9 9 6 10 10 9 11 11 8 15 15 11 16 16 10 17 17 4 5 5 3 14 14 19 20 21 20 21 21 89.405 126.0684 115.435 118.4966 111.008 117.3439 116.1936 113.3654 109.4915 128.0133 122.4948 115.6451 124.8567 119.4947 122.1202 116.895 120.9848 117.3304 121.5561 121.1135 118.7563 119.8398 121.4039 120.9386 120.0101 119.0513 114.4355 118.4561 126.8851 122.533 123.8885 113.5785 112.6423 109.585 112.6772 106.6998 108.1881 106.7098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 6 6 13 13 18 18 8 8 18 18 12 12 7 7 22 22 23 23 1 1 9 9 1 1 7 7 4 4 6 6 3 3 11 11 3 3 9 9 7 7 16 16 2 2 2 3 3 3 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 13 13 13 13 13 13 6 6 12 12 8 8 8 8 13 13 13 13 7 7 12 12 12 12 12 12 7 7 7 7 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 11 11 11 11 14 14 14 14 14 14 7 9 4 5 9 11 9 11 2 14 2 14 6 10 1 5 1 4 1 4 4 10 4 10 8 15 8 15 11 16 11 16 6 15 6 15 10 17 10 17 8 17 8 17 19 20 21 19 20 21 -0.4595 179.7708 -0.3024 174.6433 -0.6644 179.4135 179.3031 -0.619 -0.1404 179.8859 179.8929 -0.0807 -1.3721 179.3115 0.9704 -173.4725 34.7482 -151.0071 173.5084 -12.2469 1.1272 -179.5173 -179.0879 0.2676 179.5672 -0.3705 -0.1754 179.8869 179.1257 -0.9143 -0.1662 179.7938 -179.9269 0.011 -0.0079 179.93 -179.976 0.0399 0.1009 -179.8832 -0.0102 179.974 -179.9696 0.0147 118.5707 -0.0417 -118.6889 -61.4561 179.9315 61.2843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 138 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 23 23 23 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= 5671 NPrTT= 28761 LenC2= 5057 LenP2D= 16977. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 3.75D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00467 0.00720 0.01282 0.01338 0.01385 0.01493 0.01686 0.01717 0.01813 0.01854 0.01961 0.02007 0.02024 0.02134 0.02138 0.02159 0.02951 0.03708 0.07186 0.07510 0.15020 0.15942 0.16000 0.16000 0.16001 0.16005 0.16039 0.16223 0.16321 0.20559 0.22434 0.23282 0.23723 0.24696 0.24946 0.25000 0.25014 0.25173 0.26269 0.28450 0.31938 0.33229 0.33903 0.33926 0.34048 0.34792 0.35008 0.37208 0.38317 0.40701 0.41707 0.42027 0.42849 0.44081 0.44694 0.45042 0.45653 0.46344 0.48449 0.53785 0.55121 0.59752 0.92452 RFO step: Lambda=-4.32263155D-07. 1 2 3 0.00045602 0.00000126 0.00000000 0.00001059 0.00001054 0.00001054 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 3.44197 3.53561 2.39396 2.69563 2.63920 1.93290 2.66033 2.49090 2.59606 1.91881 1.92351 2.71045 2.65034 2.67155 2.68618 2.69420 2.06123 2.65650 2.06645 2.07420 2.89122 2.09012 2.07736 2.09011 1.50689 2.24950 2.00755 2.02613 1.94803 2.12853 2.06251 2.09210 1.92137 2.21284 2.14898 2.02736 2.19019 2.06563 2.13765 2.04488 2.10066 2.04928 2.15064 2.08327 2.08606 2.08121 2.11592 2.11577 2.08636 2.08106 2.02113 2.07582 2.18624 2.15766 2.14117 1.98436 1.94403 1.89338 1.94436 1.89689 1.88716 1.89701 0.00011 3.14146 -0.00023 -3.14026 0.00007 -3.14151 -3.14158 0.00003 -0.00011 3.14123 3.14154 -0.00031 -0.00018 3.14146 0.00027 3.14019 -0.00331 3.14001 -3.13568 0.00763 0.00000 3.14155 -3.14135 0.00020 -3.14154 0.00011 -0.00023 3.14142 3.14154 -0.00010 -0.00001 3.14153 -3.14151 0.00003 0.00007 -3.14158 -3.14150 0.00002 0.00011 -3.14156 -0.00014 3.14153 3.14150 -0.00001 2.08401 -0.00305 -2.09046 -1.05733 3.13880 1.05139 0.00008 -0.00005 0.00015 0.00000 -0.00004 0.00000 0.00009 0.00006 -0.00027 -0.00020 -0.00014 -0.00009 -0.00006 -0.00001 0.00000 -0.00002 0.00001 -0.00004 -0.00001 -0.00002 0.00003 -0.00002 -0.00002 -0.00002 0.00006 0.00005 0.00000 -0.00005 0.00002 0.00000 -0.00008 0.00008 -0.00004 0.00001 0.00003 0.00003 0.00000 -0.00002 0.00002 0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00006 0.00007 -0.00001 0.00003 -0.00005 0.00002 -0.00003 -0.00001 -0.00003 0.00002 0.00003 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00002 -0.00001 -0.00004 -0.00008 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 0.00001 0.00015 -0.00009 -0.00005 0.00001 0.00001 0.00000 0.00003 0.00000 0.00002 -0.00002 0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00008 0.00001 -0.00003 0.00000 -0.00006 0.00003 0.00006 -0.00009 -0.00003 0.00003 -0.00021 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00004 0.00004 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00007 0.00005 -0.00013 0.00001 -0.00002 0.00001 -0.00011 0.00001 -0.00012 0.00009 0.00006 0.00009 -0.00014 -0.00015 0.00008 -0.00042 -0.00008 -0.00006 -0.00010 -0.00008 0.00004 -0.00007 0.00006 -0.00005 -0.00014 0.00001 0.00002 0.00055 0.00437 0.00382 -0.00039 -0.00094 0.00019 0.00006 0.00020 0.00007 -0.00008 -0.00006 -0.00009 -0.00006 -0.00015 -0.00015 0.00000 -0.00001 0.00006 0.00004 0.00004 0.00002 0.00000 -0.00003 0.00002 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 0.00001 -0.00004 -0.00008 0.00011 0.00007 0.00002 0.00004 -0.00027 0.00004 -0.00002 0.00004 0.00000 0.00025 0.00017 -0.00047 -0.00033 -0.00026 -0.00011 0.00002 0.00001 -0.00003 0.00004 0.00002 0.00001 -0.00001 -0.00002 0.00015 -0.00003 -0.00005 -0.00002 0.00021 0.00008 0.00010 -0.00018 0.00004 0.00000 -0.00037 0.00039 -0.00012 0.00012 0.00000 0.00001 0.00003 -0.00004 0.00002 0.00009 -0.00010 0.00009 -0.00015 0.00006 0.00005 -0.00009 0.00004 0.00001 -0.00010 0.00009 -0.00015 0.00024 -0.00009 0.00002 0.00003 -0.00005 -0.00013 -0.00002 -0.00009 0.00005 0.00013 0.00006 -0.00016 0.00014 0.00028 -0.00132 0.00010 0.00003 0.00009 0.00002 -0.00005 0.00003 -0.00004 0.00004 0.00017 0.00015 -0.00031 0.00141 -0.00080 -0.00256 -0.00278 -0.00454 0.00004 0.00006 -0.00025 -0.00023 -0.00002 -0.00014 0.00032 0.00020 -0.00005 0.00010 -0.00007 0.00008 -0.00019 -0.00007 -0.00012 0.00000 -0.00010 0.00003 -0.00017 -0.00003 0.00026 0.00013 0.00011 -0.00002 -0.00020 -0.00017 -0.00018 -0.00028 -0.00025 -0.00026 0.00021 -0.00026 0.00019 -0.00011 -0.00001 0.00001 0.00025 0.00016 -0.00044 -0.00032 -0.00025 -0.00013 0.00004 0.00001 -0.00004 0.00006 0.00002 -0.00001 0.00000 -0.00001 0.00023 -0.00002 -0.00008 -0.00002 0.00015 0.00011 0.00016 -0.00027 0.00001 0.00010 -0.00052 0.00046 -0.00012 0.00012 -0.00001 0.00003 0.00002 -0.00005 -0.00002 0.00013 -0.00010 0.00009 -0.00016 0.00007 0.00006 -0.00011 0.00004 0.00000 -0.00012 0.00012 -0.00008 0.00029 -0.00021 0.00003 0.00001 -0.00005 -0.00024 0.00000 -0.00021 0.00014 0.00019 0.00015 -0.00030 -0.00001 0.00035 -0.00174 0.00002 -0.00003 -0.00001 -0.00006 -0.00001 -0.00004 0.00001 -0.00001 0.00004 0.00016 -0.00029 0.00196 0.00357 0.00126 -0.00316 -0.00547 0.00023 0.00012 -0.00005 -0.00016 -0.00010 -0.00020 0.00023 0.00013 -0.00020 -0.00005 -0.00007 0.00007 -0.00012 -0.00003 -0.00008 0.00002 -0.00011 0.00000 -0.00015 -0.00004 0.00022 0.00012 0.00008 -0.00003 -0.00019 -0.00021 -0.00026 -0.00016 -0.00019 -0.00024 3.44217 3.53535 2.39415 2.69552 2.63919 1.93291 2.66058 2.49106 2.59562 1.91849 1.92326 2.71032 2.65038 2.67156 2.68614 2.69426 2.06125 2.65649 2.06644 2.07419 2.89144 2.09010 2.07728 2.09009 1.50705 2.24961 2.00771 2.02586 1.94804 2.12863 2.06199 2.09256 1.92125 2.21297 2.14897 2.02739 2.19021 2.06559 2.13762 2.04501 2.10056 2.04937 2.15048 2.08333 2.08612 2.08110 2.11596 2.11576 2.08624 2.08118 2.02105 2.07611 2.18603 2.15769 2.14118 1.98432 1.94378 1.89338 1.94415 1.89702 1.88735 1.89717 -0.00019 3.14145 0.00013 3.14118 0.00009 -3.14154 -3.14159 -0.00003 -0.00012 3.14119 3.14155 -0.00032 -0.00014 -3.14157 -0.00002 -3.14104 0.00026 3.14126 -3.13885 0.00216 0.00023 -3.14151 -3.14140 0.00004 3.14155 -0.00009 0.00001 3.14156 3.14134 -0.00016 -0.00008 -3.14158 3.14155 0.00000 0.00000 -3.14156 3.14158 0.00002 -0.00004 3.14158 0.00009 -3.14154 3.14158 -0.00004 2.08382 -0.00326 -2.09072 -1.05750 3.13862 1.05115 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000275 0.000047 0.003120 0.000456 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.179914e-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 1 1 2 3 3 3 4 4 5 5 5 6 6 7 8 8 9 10 10 11 13 14 14 14 6 12 13 8 13 18 7 12 12 22 23 7 9 10 9 11 15 11 16 17 14 19 20 21 1.8214 1.871 1.2668 1.4265 1.3966 1.0228 1.4078 1.3181 1.3738 1.0154 1.0179 1.4343 1.4025 1.4137 1.4215 1.4257 1.0908 1.4058 1.0935 1.0976 1.53 1.106 1.0993 1.106 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 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 6 8 8 13 7 12 12 22 1 1 7 4 4 6 3 3 9 6 6 8 7 7 11 8 8 10 1 1 4 2 2 3 13 13 13 19 19 20 1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 12 13 18 18 12 22 23 23 7 9 9 6 10 10 9 11 11 8 15 15 11 16 16 10 17 17 4 5 5 3 14 14 19 20 21 20 21 21 86.3385 128.8867 115.0243 116.0889 111.614 121.9559 118.1732 119.8688 110.0861 126.7865 123.1274 116.1592 125.4887 118.3521 122.4781 117.163 120.359 117.4148 123.2227 119.3624 119.5222 119.2445 121.2333 121.2245 119.5394 119.2361 115.8021 118.9357 125.2621 123.6247 122.6797 113.6956 111.3845 108.4828 111.4037 108.6836 108.1263 108.6909 -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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-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 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 12 12 6 6 13 13 18 18 8 8 18 18 12 12 7 7 22 22 23 23 1 1 9 9 1 1 7 7 4 4 6 6 3 3 11 11 3 3 9 9 7 7 16 16 2 2 2 3 3 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 13 13 13 13 13 6 6 12 12 8 8 8 8 13 13 13 13 7 7 12 12 12 12 12 12 7 7 7 7 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 11 11 11 11 14 14 14 14 14 7 9 4 5 9 11 9 11 2 14 2 14 6 10 1 5 1 4 1 4 4 10 4 10 8 15 8 15 11 16 11 16 6 15 6 15 10 17 10 17 8 17 8 17 19 20 21 19 20 0.0064 179.9922 -0.013 180.0764 0.004 -179.9953 -179.999 0.0016 -0.0063 179.979 179.9968 -0.0179 -0.0102 -180.0076 0.0155 -180.0803 -0.1894 179.9092 -179.6614 0.4372 0.0002 -180.0022 -179.9862 0.0114 180.0028 0.0062 -0.0131 179.9903 179.9969 -0.006 -0.0005 -180.0033 180.0049 0.0017 0.0042 -179.999 180.0055 0.0012 0.0062 180.0018 -0.008 -180.0036 179.9949 -0.0007 119.4048 -0.1745 -119.7745 -60.5806 179.8401 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.18079999999992 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5.294740 2.546893 3.068572 5.000532 3.778283 6.989885 0.000000 7.365197 2.457375 2.451270 8.064641 9.820840 5.952793 6.672658 3.841517 4.571896 6.183995 4.842617 8.476362 1.529965 0.000000 3.138744 2.175232 2.733985 4.610689 5.803351 2.198428 3.495425 2.175042 1.090756 3.963473 3.452787 4.563729 2.768454 4.289689 0.000000 4.843451 6.443630 4.616447 2.771888 5.142549 3.438674 2.169071 3.463346 3.966468 1.093516 2.183143 4.046791 5.943803 7.018536 5.056987 0.000000 5.691806 4.895494 2.636859 4.664710 6.991274 3.885420 3.427645 2.186425 3.459726 2.165214 1.097618 5.682817 4.030152 4.785667 4.351298 2.508966 0.000000 6.219672 3.222828 1.022846 6.151327 8.224936 4.490526 4.751671 2.077353 3.375929 3.937034 2.533147 6.851626 2.062314 2.508094 3.738410 4.632679 2.285497 0.000000 7.823848 3.182160 2.761322 8.330141 10.179478 6.337813 6.935405 4.135802 5.006516 6.325964 4.962457 8.826244 2.190473 1.106044 4.841740 7.080736 4.762267 2.565986 0.000000 7.809137 2.562589 3.367697 8.805900 10.400250 6.570638 7.443133 4.672133 5.168197 7.093605 5.799726 9.089863 2.148397 1.099291 4.671451 7.982856 5.833738 3.576527 1.791859 0.000000 7.824457 3.184307 2.759144 8.328912 10.178994 6.337516 6.934044 4.134164 5.006385 6.323513 4.959634 8.825873 2.190708 1.106038 4.842733 7.077742 4.758355 2.561753 1.791043 1.791936 0.000000 2.921336 8.220654 8.099533 3.300836 1.015393 4.355759 4.347554 6.753008 5.670942 5.701688 6.754893 2.096390 8.705823 10.228045 6.054752 6.072522 7.774432 8.823520 10.634214 10.718980 10.634513 0.000000 3.746980 8.776903 8.172842 2.621462 1.017878 4.566430 3.986319 6.753283 5.968845 5.111138 6.383768 2.060036 9.023981 10.493516 6.621540 5.171784 7.275382 8.731499 10.805764 11.137041 10.805781 1.759699 0.000000 1.6519908 0.3009363 0.2549788 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= 162 162 162 162 162 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 5671 NPrTT= 28761 LenC2= 5041 LenP2D= 16883. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 4.05D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 162 162 162 162 162 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -984.757790527088 -984.585812488505 0.171978038584 -984.965809429861 -0.379996941356 -984.986819615425 -0.021010185563 -985.081549279348 -0.094729663924 -985.086161644247 -0.004612364899 -985.087160781345 -0.000999137098 -985.087240016901 -0.000079235555 -985.087262936883 -0.000022919983 -985.087264527740 -0.000001590857 -985.087260323408 0.000004204332 -985.087260453403 -0.000000129994 -985.087260426167 0.000000027236 -985.087260540792 -0.000000114625 -985.087260548484 -0.000000007692 -985.087260548817 -0.000000000333 -985.087260548876 -0.000000000059 -985.087260548879 -0.000000000003 -985.087260549 18 9.818464186473e+02 -4.163624197017e+03 1.272474530375e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 939524096 MDV= 843350250 LenX= 843350250 LenY= 843322253 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.43354832e-01 -8.07601156e-01 -3.59195669e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.005604068 0.040677449 0.001447582 -0.021737463 0.070841519 0.000032103 -0.002624123 0.006168472 0.000176184 0.000320790 -0.004607433 0.002033771 0.000585599 -0.005376518 -0.008987001 -0.001487393 -0.016904970 -0.000740759 -0.017778579 -0.005210734 -0.000989936 0.016299596 -0.004891722 -0.000188316 0.007456461 0.015762943 -0.000173471 -0.006278307 -0.004300325 -0.000130627 0.005767451 -0.000721652 0.000061726 -0.001836228 -0.010162742 0.003123017 0.010839930 -0.070596854 -0.000081913 0.018520350 0.004905863 0.000042895 -0.000308989 -0.006184390 -0.000134613 -0.001537853 -0.001416358 -0.000109010 0.004214451 -0.004084256 -0.000057135 0.002060049 0.000893264 0.000002476 -0.000695159 -0.004283733 0.003761542 -0.003325591 -0.000200878 -0.000001391 -0.000706420 -0.004340403 -0.003808127 -0.000978089 0.010784982 0.001112874 -0.001166415 -0.006751524 0.003608131 0.070841519 0.014546967 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -985.099254907909 -985.099277133064 -0.000022225154 -985.099275305468 0.000001827595 -985.099277814289 -0.000002508821 -985.099277883455 -0.000000069166 -985.099277914379 -0.000000030924 -985.099277915302 -0.000000000923 -985.099277915478 -0.000000000176 -985.099277915462 0.000000000015 -985.099277915487 -0.000000000025 -985.099277915 10 9.812661964945e+02 -4.140545666412e+03 1.261320474274e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 939524096 MDV= 843350250 LenX= 843350250 LenY= 843322253 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= 13861 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.112453 -18.739370 -14.045538 -14.035688 -13.995215 -10.009951 -10.004033 -9.956325 -9.939909 -9.939648 -9.911973 -9.909201 -9.907569 -9.906775 -7.713712 -5.735820 -5.732008 -5.724012 -0.952396 -0.902442 -0.865287 -0.838472 -0.769691 -0.725775 -0.694767 -0.664617 -0.654780 -0.588456 -0.557732 -0.544131 -0.523169 -0.508506 -0.473261 -0.461039 -0.433591 -0.420273 -0.409780 -0.387884 -0.382894 -0.380718 -0.374018 -0.355494 -0.352576 -0.350089 -0.345750 -0.318810 -0.302642 -0.282537 -0.263538 -0.233363 -0.228907 -0.206953 -0.205364 -0.176857 -0.053995 -0.037600 -0.026921 -0.019138 0.018541 0.025024 0.044052 0.070224 0.093629 0.110291 0.111115 0.114496 0.128549 0.137736 0.160574 0.163267 0.175384 0.176473 0.189005 0.204019 0.216663 0.230626 0.248606 0.252523 0.264592 0.266762 0.278105 0.289242 0.299943 0.303727 0.304230 0.313666 0.327622 0.338471 0.346971 0.349994 0.367359 0.369828 0.377793 0.389215 0.407869 0.411566 0.416936 0.423839 0.431448 0.448008 0.451053 0.454469 0.493366 0.494589 0.502079 0.508573 0.529417 0.541970 0.555172 0.562470 0.585602 0.591219 0.622987 0.634517 0.640562 0.660900 0.679949 0.705635 0.708917 0.745649 0.766216 0.771434 0.797764 0.827330 0.847553 0.871182 0.894339 0.911129 0.921830 0.957408 0.961062 0.980048 0.993556 1.021219 1.046425 1.078273 1.098865 1.118200 1.158560 1.182162 1.201169 1.228449 1.341360 1.364649 1.402176 1.433190 1.499975 1.678401 5.095133 5.126127 5.215405 7.482716 22.287848 22.407815 22.450732 22.554655 22.586037 22.607635 22.643713 22.714943 22.782596 31.445119 31.488309 31.554606 41.542496 191.750532 121.095897 29.117534 22.044792 22.046584 22.046053 15.958929 15.956961 15.957242 15.954553 15.953010 15.955039 15.954950 15.954981 15.953763 18.392519 17.454491 17.459272 17.472045 2.452596 1.874673 2.109146 1.918706 1.675545 2.016882 1.602318 1.812244 1.714768 1.677719 1.537354 1.762600 1.544516 1.467537 1.562880 1.639566 1.593674 1.496008 1.075942 1.346368 1.138808 1.622755 1.413488 1.636869 1.179658 1.510701 2.160270 1.327939 1.705553 1.609945 1.432325 1.715295 1.946639 1.576776 2.379004 1.667415 1.861773 1.465736 1.977020 2.083013 1.910637 2.161877 1.263362 1.810984 1.280505 1.341882 1.844286 1.452229 1.395398 1.219923 1.298123 1.266824 1.531229 1.199879 2.023666 1.707518 1.360444 1.410454 1.186748 2.209707 1.254816 1.272145 1.712164 1.296708 1.535263 1.550352 1.273850 1.327703 1.687575 1.680723 1.394374 2.008927 2.022836 1.489998 2.128515 2.420313 2.161161 1.619127 2.173778 2.118992 2.683032 2.267672 1.526268 2.478876 2.280920 1.694242 3.390832 2.919747 1.839744 2.498690 2.132890 2.190506 2.372061 2.828177 3.018193 2.176646 2.257645 2.634285 2.198024 2.672276 2.317760 2.306961 2.669181 2.712735 2.582302 2.973945 2.683521 2.602841 2.928074 3.155850 2.765641 2.810178 2.860148 2.916581 2.912273 2.934215 2.534048 2.657741 2.606397 2.960417 2.837305 3.040418 2.650626 2.558575 3.600745 2.873376 3.678648 3.143175 4.036970 4.991107 13.839510 13.885928 13.868325 29.812164 57.410182 57.405721 57.399962 57.411180 57.406070 57.386320 57.394217 57.399479 57.384260 80.072444 80.072903 80.068195 105.846441 495.332280 9.812661964945D+02 PT1125S 2017-12-20T21:23:53.000+01:00 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 S O N N N C C C C C C C C C H H H H H H H H H 0.263864 -0.225274 -0.475692 -0.033995 -0.534292 -0.345501 0.322456 0.519958 -0.375237 -0.324981 -0.474888 -0.219350 0.230012 -0.819376 0.322528 0.256140 0.224973 0.305857 0.242168 0.264713 0.241878 0.312059 0.321982 0.00000 -10.00995 -10.00403 -9.95633 -9.93991 -9.93965 -9.91197 -9.90920 -9.90757 -9.90678 -7.71371 -5.73582 -5.73201 -5.72401 -0.95240 -0.90244 -0.86529 -0.83847 -0.76969 -0.72577 -0.69477 -0.66462 -0.65478 -0.58846 -0.55773 -0.54413 -0.52317 -0.50851 -0.47326 -0.46104 -0.43359 -0.42027 -0.40978 -0.38788 -0.38289 -0.38072 -0.37402 -0.35549 -0.35258 -0.35009 -0.34575 -0.31881 -0.30264 -0.28254 -0.26354 -0.23336 -0.22891 -0.20695 -0.20536 -0.17686 -0.05399 -0.03760 -0.02692 -0.01914 0.01854 0.02502 0.04405 0.07022 0.09363 0.11029 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74107 1.22730 0.97851 1.00651 1.09001 0.84970 1.78979 1.79633 1.80887 0.21181 0.21082 0.20937 0.59238 0.67701 0.83090 0.33452 0.52978 0.90673 1.13252 0.85920 0.97286 0.86416 1.30594 1.05431 1.01791 0.42675 0.23988 0.39042 1.15915 0.83112 0.82384 0.74856 0.96842 0.98454 1.16581 0.13275 0.14775 0.48673 1.15967 0.83043 0.87804 0.72245 0.97789 1.02942 0.94422 0.08765 0.09864 0.30958 1.15903 0.83142 0.81783 0.71559 0.94884 0.99590 1.21613 0.17387 0.17717 0.53300 1.17440 0.81383 0.73783 0.72123 0.92190 0.83372 0.83128 0.02142 -0.02415 0.28717 1.17436 0.81398 0.76699 0.33731 0.84193 0.92342 0.82617 0.01115 -0.26403 0.20661 1.17437 0.81413 0.76328 0.30516 0.80321 0.94787 0.82213 -0.10714 -0.24770 0.20574 1.17429 0.81404 0.74486 0.57385 0.90462 0.95063 0.78708 0.05667 0.18066 0.21943 1.17436 0.81410 0.75105 0.53852 0.91685 0.93268 0.77179 0.03759 0.14684 0.23801 1.17433 0.81414 0.74517 0.55172 0.92244 0.90567 0.80176 0.17757 0.10112 0.27478 1.17453 0.81413 0.77425 0.44115 0.85077 0.85740 0.80749 0.05830 0.16884 0.23084 1.17457 0.81420 0.79297 0.24677 0.89884 0.83821 0.73263 0.06510 0.06054 0.16504 1.17419 0.81430 0.72478 0.72567 0.86842 0.94573 0.92428 0.15745 0.26300 0.20226 0.50172 0.17494 0.51260 0.23522 0.51535 0.26599 0.49812 0.19215 0.50521 0.25856 0.50493 0.22610 0.50525 0.25878 0.49040 0.17896 0.48590 0.17818 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 S O N N N C C C C C C C C C H H H H H H H H H 0.208572 -0.263958 -0.448672 -0.037982 -0.568764 -0.318621 0.362098 0.518944 -0.406116 -0.321809 -0.468706 -0.177699 0.211136 -0.800081 0.323342 0.252176 0.218667 0.309734 0.236226 0.268964 0.235977 0.330645 0.335925 0.00000 -2.66140963e-01 -9.20720463e-01 5.88183392e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6765 -2.3402 0.0150 2.4361 -54.0491 -87.5840 -93.4153 -20.9333 -0.0574 0.0030 24.3004 -9.2345 -15.0659 -20.9333 -0.0574 0.0030 -53.6446 -63.1325 0.1471 -7.4751 -4.8025 0.4396 20.8374 -13.1707 0.0497 -0.0091 -3037.2727 -857.2501 -107.0961 -216.8340 -2.1222 24.9744 0.2000 -0.2592 0.2554 -839.3430 -778.9298 -181.0104 0.1820 -0.0887 41.2443 0 -985.0992779 5.359E-9 7.872E-5 18.0667295,-6.8656298,-11.2010996,-15.5633919,-0.042712,0.0022118 C01 [X(C9H9N3O1S1)] -0.266141 -0.9207205 0.0058818 @ -0.000072801 -0.000039637 0.000006101 -0.000015640 0.000153366 0.000000091 -0.000033141 0.000062896 -0.000004318 -0.000041148 -0.000058311 0.000038784 0.000009929 0.000046989 0.000154766 0.000135887 -0.000130257 -0.000023532 0.000079327 0.000075168 0.000027898 0.000026007 -0.000025469 0.000004727 -0.000071050 -0.000029551 0.000007132 0.000055056 0.000024290 0.000009513 -0.000043427 -0.000013499 -0.000009397 -0.000317081 0.000188555 -0.000133774 -0.000017880 -0.000217291 0.000005814 0.000119031 0.000012170 -0.000003622 -0.000005947 0.000012873 0.000000702 -0.000001280 0.000005906 -0.000000114 0.000004371 0.000025015 -0.000001276 0.000027123 0.000012182 -0.000000574 -0.000029423 0.000025077 -0.000005810 -0.000028912 -0.000003336 -0.000000619 -0.000028234 0.000021675 0.000007964 0.000093027 -0.000188656 -0.000006917 0.000156204 0.000039845 -0.000073537 198.18079999999992 AuxInfo=1/0/N:14,11,10,9,13,8,7,6,12,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.1/rA:23SO1NN2NC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s1;s4s6;s3;s6s8;s7;s8s10;s1s4s5;s2s3;s13;s9;s10;s11;s3;s14;s14;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000231904 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H9N3OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.18079999999992 0 1 AuxInfo=1/0/N:14,11,10,9,13,8,7,6,12,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.1/rA:23SO1NN2NC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s1;s4s6;s3;s6s8;s7;s8s10;s1s4s5;s2s3;s13;s9;s10;s11;s3;s14;s14;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8632.inp" -scrdir="/scratch/" chk=000231904-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 000231904 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000302 0.000081 0.007818 0.002057 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.360249e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 912.8597637748 166 384 166 54 54 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 23 23 23 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 0 198.18079999999992 AuxInfo=1/0/N:14,11,10,9,13,8,7,6,12,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.1/rA:23SO1NN2NC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s1;s4s6;s3;s6s8;s7;s8s10;s1s4s5;s2s3;s13;s9;s10;s11;s3;s14;s14;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.299824 0.000000 5.382790 2.348365 0.000000 2.717508 6.629550 5.670397 0.000000 2.806230 7.975909 7.579657 2.390721 0.000000 1.821410 4.261232 3.744526 2.412363 3.869536 0.000000 2.677533 5.367836 4.265821 1.407785 3.580949 1.434308 0.000000 4.160463 2.994138 1.426467 4.244540 6.186269 2.413174 2.841486 0.000000 2.888604 2.900924 2.496597 3.728926 5.253592 1.402502 2.494586 1.421466 0.000000 4.023692 5.406127 3.738838 2.508241 4.867070 2.445757 1.413722 2.467132 2.872982 0.000000 4.595456 4.395834 2.433996 3.763322 6.016438 2.787835 2.435847 1.425708 2.470174 1.405761 0.000000 1.870966 6.716869 6.210834 1.318129 1.373774 2.526420 2.255301 4.813414 3.924672 3.607491 4.678127 0.000000 5.835874 1.266829 1.396605 6.660024 8.321966 4.463570 5.294740 2.546893 3.068571 5.000532 3.778282 6.989885 0.000000 7.365197 2.457375 2.451270 8.064641 9.820840 5.952793 6.672658 3.841517 4.571896 6.183995 4.842616 8.476362 1.529966 0.000000 3.138744 2.175232 2.733985 4.610689 5.803351 2.198428 3.495424 2.175042 1.090756 3.963473 3.452786 4.563729 2.768454 4.289689 0.000000 4.843450 6.443629 4.616447 2.771888 5.142548 3.438674 2.169071 3.463345 3.966467 1.093515 2.183143 4.046791 5.943802 7.018535 5.056987 0.000000 5.691806 4.895494 2.636859 4.664710 6.991274 3.885421 3.427645 2.186425 3.459725 2.165213 1.097618 5.682817 4.030152 4.785667 4.351297 2.508965 0.000000 6.219672 3.222827 1.022846 6.151327 8.224936 4.490526 4.751671 2.077353 3.375928 3.937034 2.533147 6.851626 2.062314 2.508093 3.738409 4.632679 2.285498 0.000000 7.823848 3.182159 2.761322 8.330141 10.179478 6.337814 6.935405 4.135803 5.006515 6.325964 4.962456 8.826244 2.190473 1.106044 4.841740 7.080736 4.762267 2.565986 0.000000 7.809137 2.562589 3.367697 8.805900 10.400249 6.570637 7.443132 4.672133 5.168197 7.093605 5.799725 9.089863 2.148397 1.099291 4.671450 7.982856 5.833738 3.576526 1.791859 0.000000 7.824457 3.184307 2.759144 8.328913 10.178994 6.337517 6.934044 4.134165 5.006385 6.323513 4.959634 8.825874 2.190709 1.106038 4.842734 7.077742 4.758356 2.561753 1.791044 1.791936 0.000000 2.921336 8.220654 8.099533 3.300836 1.015394 4.355759 4.347554 6.753007 5.670942 5.701689 6.754893 2.096389 8.705822 10.228045 6.054752 6.072522 7.774432 8.823520 10.634214 10.718980 10.634513 0.000000 3.746980 8.776902 8.172841 2.621462 1.017878 4.566430 3.986318 6.753282 5.968845 5.111138 6.383768 2.060035 9.023980 10.493516 6.621540 5.171784 7.275382 8.731498 10.805763 11.137041 10.805781 1.759700 0.000000 C9H9N3OS 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 0 198.18079999999992 AuxInfo=1/0/N:14,11,10,9,13,8,7,6,12,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.1/rA:23SO1NN2NC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s1;s4s6;s3;s6s8;s7;s8s10;s1s4s5;s2s3;s13;s9;s10;s11;s3;s14;s14;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.6519910 0.3009363 0.2549788 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= 5671 NPrTT= 28761 LenC2= 5041 LenP2D= 16883. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 4.05D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 162 162 162 162 162 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -984.770339482119 -984.090356269374 0.679983212745 -984.622134923449 -0.531778654074 -984.977654421443 -0.355519497994 -985.055492776880 -0.077838355437 -985.091685684731 -0.036192907851 -985.097961145835 -0.006275461105 -985.099169632385 -0.001208486550 -985.099269987032 -0.000100354647 -985.099279389794 -0.000009402762 -985.099296025783 -0.000016635989 -985.099296039397 -0.000000013614 -985.099296201060 -0.000000161663 -985.099296283452 -0.000000082392 -985.099296300546 -0.000000017094 -985.099296301490 -0.000000000944 -985.099296301551 -0.000000000061 -985.099296301551 0.000000000000 -985.099296301565 -0.000000000014 -985.099296302 19 9.812661712647e+02 -4.140545640592e+03 1.261320409251e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502767. IVT= 103528 IEndB= 103528 NGot= 939524096 MDV= 843349978 LenX= 843349978 LenY= 843321981 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= 13861 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98406252. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.40D-15 1.39D-09 XBig12= 6.16D+02 2.00D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.40D-15 1.39D-09 XBig12= 1.46D+02 3.04D+00. 69 vectors produced by pass 2 Test12= 8.40D-15 1.39D-09 XBig12= 1.32D+00 1.34D-01. 69 vectors produced by pass 3 Test12= 8.40D-15 1.39D-09 XBig12= 8.26D-04 3.04D-03. 58 vectors produced by pass 4 Test12= 8.40D-15 1.39D-09 XBig12= 1.71D-07 3.50D-05. 12 vectors produced by pass 5 Test12= 8.40D-15 1.39D-09 XBig12= 2.01D-11 4.83D-07. 2 vectors produced by pass 6 Test12= 8.40D-15 1.39D-09 XBig12= 2.49D-15 6.45D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 348 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.090 -7.969 144.449 -0.011 0.008 58.237 441.981 -16.451 351.588 -0.042 0.020 86.676 (Enter /mnt/data/applications/G09/g09/l716.exe) PT927.900S 2017-12-20T21:28:03.000+01:00 -88.11245 -18.73938 -14.04553 -14.03569 -13.99522 -10.00995 -10.00404 -9.95632 -9.93991 -9.93965 -9.91198 -9.90920 -9.90757 -9.90678 -7.71371 -5.73582 -5.73201 -5.72401 -0.95240 -0.90244 -0.86529 -0.83847 -0.76969 -0.72578 -0.69477 -0.66462 -0.65478 -0.58846 -0.55773 -0.54413 -0.52317 -0.50851 -0.47326 -0.46104 -0.43359 -0.42027 -0.40978 -0.38789 -0.38290 -0.38072 -0.37402 -0.35549 -0.35258 -0.35009 -0.34575 -0.31881 -0.30264 -0.28254 -0.26354 -0.23336 -0.22891 -0.20696 -0.20537 -0.17686 -0.05400 -0.03760 -0.02691 -0.01914 0.01854 0.02503 0.04406 0.07022 0.09363 0.11029 0.11111 0.11450 0.12855 0.13774 0.16057 0.16327 0.17537 0.17647 0.18900 0.20401 0.21666 0.23062 0.24861 0.25252 0.26458 0.26675 0.27809 0.28923 0.29994 0.30374 0.30422 0.31365 0.32763 0.33849 0.34697 0.35000 0.36736 0.36983 0.37779 0.38922 0.40789 0.41158 0.41694 0.42385 0.43145 0.44801 0.45104 0.45447 0.49336 0.49459 0.50207 0.50857 0.52942 0.54197 0.55517 0.56247 0.58560 0.59123 0.62299 0.63452 0.64057 0.66091 0.67998 0.70565 0.70891 0.74566 0.76621 0.77143 0.79776 0.82733 0.84756 0.87118 0.89434 0.91113 0.92182 0.95740 0.96106 0.98004 0.99356 1.02122 1.04642 1.07827 1.09888 1.11817 1.15856 1.18216 1.20116 1.22844 1.34136 1.36463 1.40218 1.43320 1.49998 1.67840 5.09512 5.12613 5.21540 7.48272 22.28785 22.40782 22.45073 22.55465 22.58604 22.60764 22.64371 22.71494 22.78259 31.44512 31.48831 31.55460 41.54248 191.75053 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 S O N N N C C C C C C C C C H H H H H H H H H 0.208641 -0.263929 -0.448636 -0.038012 -0.568763 -0.318622 0.362147 0.519019 -0.406184 -0.321847 -0.468806 -0.177726 0.211110 -0.800074 0.323391 0.252180 0.218673 0.309726 0.236216 0.268961 0.235967 0.330644 0.335924 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 S O N N N C C C C C C C C C 0.208641 -0.263929 -0.138910 -0.038012 0.097805 -0.318622 0.362147 0.519019 -0.082793 -0.069668 -0.250133 -0.177726 0.211110 -0.058930 0.00000 2.12741558e-01 9.34488546e-01 5.41822126e-03 2.45090173e+02 -7.96899848e+00 1.44449003e+02 -1.09591293e-02 8.01245510e-03 5.82373503e+01 -83.8057 0.0012 0.0017 0.0019 2.1678 8.8402 9.9520 58.6441 63.2325 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -83.8044 58.6357 63.2298 117.2620 126.2696 185.2718 240.9594 241.9003 283.6187 311.0260 337.9729 392.5356 408.1594 431.2582 446.5780 462.6762 501.7343 550.3449 565.4923 581.3478 584.2807 608.8889 631.8410 652.5012 687.0962 734.5556 815.8142 816.9498 887.6846 924.0119 929.6951 939.6264 990.7902 1024.1370 1029.4461 1056.0726 1133.3760 1206.3103 1235.5708 1253.4108 1265.7733 1306.4070 1351.6273 1375.7189 1421.7603 1448.4803 1466.8045 1468.6216 1502.4354 1568.1724 1587.6950 1613.9956 1628.7666 1646.2990 2986.6424 3071.4596 3116.8646 3135.5165 3171.0610 3191.7224 3524.6131 3555.0431 3706.2047 1.0492 5.9345 4.7516 5.8008 4.5859 5.6813 5.6118 5.3796 4.1760 1.2955 5.4288 2.4454 6.6399 2.3208 1.6385 4.7328 8.7532 4.6382 3.5100 5.4424 4.9172 3.0667 1.2180 6.4024 7.0398 4.6772 1.5165 5.1822 4.7526 1.3567 6.3209 1.3638 1.6637 2.9227 1.6518 2.1768 1.3985 2.1771 2.2946 2.7692 1.5110 4.3195 3.6875 1.2439 5.3376 1.1483 4.2075 1.0470 1.9946 4.4435 2.0269 3.0029 4.8866 3.8433 1.0384 1.0984 1.0899 1.0978 1.0948 1.0935 1.0765 1.0451 1.1046 0.0043 0.0120 0.0112 0.0470 0.0431 0.1149 0.1920 0.1855 0.1979 0.0738 0.3654 0.2220 0.6517 0.2543 0.1925 0.5969 1.2983 0.8277 0.6613 1.0837 0.9890 0.6699 0.2865 1.6060 1.9581 1.4869 0.5947 2.0378 2.2065 0.6825 3.2189 0.7094 0.9623 1.8062 1.0314 1.4304 1.0584 1.8666 2.0639 2.5632 1.4263 4.3435 3.9691 1.3871 6.3569 1.4195 5.3336 1.3305 2.6528 6.4382 3.0103 4.6089 7.6379 6.1372 5.4572 6.1052 6.2381 6.3589 6.4863 6.5631 7.8791 7.7823 8.9396 0.0017 0.0050 14.8732 6.9992 4.1695 1.3506 1.1274 2.2976 2.3911 54.5519 6.4576 105.2537 0.8870 16.5179 168.9131 14.9734 1.2640 22.1085 18.0639 2.7741 2.5062 8.1097 57.5861 2.1034 7.4696 0.5458 67.5662 9.7707 10.6042 32.6966 5.5129 1.0794 46.4439 2.6761 8.0313 10.8669 5.9182 28.4689 140.2835 41.0248 5.2364 36.6505 66.0754 53.3133 78.5595 58.9249 335.7734 19.7098 114.8245 238.2866 28.1532 24.1534 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