Gaussian 09 GINC-KIMIK2028 CBGUSER 000037045 EM64L-G09RevD.01 4-May-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 202.1065999999999 0 1 AuxInfo=1/0/N:14,13,11,9,10,12,15,6,7,5,4,8,1,2,3/E:(14,15)/CRV:7.3,9.2,10.2,13.1,14.1,15.1/rA:30O1O1O1NN2NN2NCCCCCCC3HHHHHHHHHHHHHHH/rB:;;;s1s4;;;s2s3s7;;s9;s9;s4s10;s11;s13;s4s6s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17327.inp" -scrdir="/scratch/" chk=000037045.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 000037045 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 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 4 4 4 6 6 6 7 7 9 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 5 8 8 5 12 15 15 29 30 8 15 10 11 16 17 12 18 19 13 20 21 22 23 14 24 25 26 27 28 1.2354 1.2408 1.2408 1.3855 1.4431 1.4395 1.3892 1.0134 1.0142 1.3505 1.3196 1.5328 1.5309 1.0966 1.0965 1.5264 1.0974 1.0973 1.5302 1.097 1.0972 1.0979 1.0974 1.5209 1.0966 1.0966 1.0946 1.0945 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 12 1 15 15 29 8 2 2 3 10 10 10 11 11 16 9 9 9 12 12 18 9 9 9 13 13 20 4 4 4 10 10 22 11 11 11 14 14 24 13 13 13 26 26 27 4 4 6 4 4 4 5 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 12 15 15 4 29 30 30 15 3 7 7 11 16 17 16 17 17 12 18 19 18 19 19 13 20 21 20 21 21 10 22 23 22 23 23 14 24 25 24 25 25 26 27 28 27 28 28 6 7 7 123.9436 117.6459 118.2915 113.4457 122.9186 121.4812 115.5901 117.0333 122.8067 118.5757 118.5979 111.1253 109.5293 109.6839 109.4282 109.7284 107.2634 112.6893 109.2181 109.0739 109.6931 109.6708 106.2904 113.3634 109.3839 109.1228 109.1128 108.8996 106.7445 110.7618 110.9587 111.2423 109.3878 110.0515 104.2455 113.5583 109.3 109.3258 108.9684 108.6417 106.8268 110.8852 110.8515 110.3532 108.2967 108.1674 108.1902 116.6105 119.1355 124.2541 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 12 15 5 5 5 15 15 15 5 5 12 12 29 29 30 30 15 15 8 8 11 11 11 16 16 16 17 17 17 10 10 10 16 16 16 17 17 17 9 9 9 18 18 18 19 19 19 9 9 9 20 20 20 21 21 21 11 11 11 24 24 24 25 25 25 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 8 5 5 12 12 12 12 12 12 15 15 15 15 15 15 15 15 8 8 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 2 1 1 10 22 23 10 22 23 6 7 6 7 4 7 4 7 2 3 4 6 12 18 19 12 18 19 12 18 19 13 20 21 13 20 21 13 20 21 4 22 23 4 22 23 4 22 23 14 24 25 14 24 25 14 24 25 26 27 28 26 27 28 26 27 28 178.3617 -4.0424 179.9991 -88.4939 33.1997 148.77 87.4403 -150.8661 -35.2958 -3.8115 176.1879 179.9958 -0.0049 -1.4034 178.5973 179.8089 -0.1904 90.0084 -91.5596 179.9263 -0.0744 177.3196 -60.5027 55.273 56.2952 178.4729 -65.7514 -61.1763 61.0014 176.7771 -178.7444 59.2438 -57.1953 -57.6606 -179.6725 63.8884 59.7775 -62.2343 -178.6734 -178.0721 59.3161 -54.6471 60.0183 -62.5935 -176.5567 -56.3629 -178.9748 67.0621 177.0753 -61.0268 55.5787 -60.7619 61.136 177.7415 55.4013 177.2992 -66.0953 -60.2602 60.0646 179.9055 177.6577 -62.0176 57.8234 61.6176 -178.0576 -58.2166 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 180 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 30 30 30 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= 7260 NPrTT= 36945 LenC2= 6343 LenP2D= 20692. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.51D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00214 0.00348 0.00363 0.00400 0.00490 0.01082 0.01112 0.01192 0.01200 0.01827 0.02068 0.02265 0.03326 0.03487 0.03529 0.03563 0.03740 0.04386 0.04799 0.04820 0.04869 0.04917 0.05176 0.05549 0.05608 0.06077 0.06869 0.08038 0.08304 0.08406 0.08407 0.09716 0.11979 0.12192 0.12251 0.12259 0.12904 0.15036 0.15780 0.15994 0.16009 0.16031 0.17079 0.21372 0.21807 0.21913 0.21955 0.22360 0.24177 0.24705 0.25336 0.26180 0.29168 0.29279 0.29320 0.29518 0.30035 0.30732 0.32939 0.33946 0.33967 0.33982 0.33999 0.34023 0.34049 0.34065 0.34068 0.34075 0.34270 0.34292 0.34304 0.35935 0.37979 0.41960 0.45177 0.45425 0.46819 0.47969 0.52653 0.55917 0.62369 0.83833 0.90700 1.16421 RFO step: Lambda=-1.38665441D-06. 1 2 3 0.00152752 0.00000226 0.00000000 0.00000153 0.00000041 0.00000041 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 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 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 2.40063 2.49114 2.40828 2.67923 2.80378 2.68595 2.56047 1.92975 1.94422 2.70759 2.56295 2.92018 2.92041 2.09644 2.09723 2.92229 2.09225 2.09032 2.92132 2.09720 2.09673 2.08795 2.08016 2.91750 2.09584 2.09561 2.09049 2.09055 2.08871 2.13842 1.99276 2.15157 1.99712 2.08004 2.02215 2.18098 2.05671 2.15062 2.12535 2.00722 1.96442 1.90975 1.91265 1.90669 1.90646 1.86098 1.93715 1.91448 1.91468 1.91449 1.89992 1.88223 1.97327 1.90914 1.90851 1.90651 1.90607 1.85669 1.96724 1.85089 1.87645 1.92371 1.92394 1.91969 1.96898 1.90589 1.90570 1.91177 1.91234 1.85570 1.93736 1.93710 1.94540 1.87878 1.88102 1.88144 2.04825 1.96911 2.26582 3.14137 -0.01145 -3.12214 -1.60045 0.50589 2.55894 1.50743 -2.66942 -0.61637 -0.01929 3.11869 -3.12972 0.00826 0.00008 -3.13718 3.13490 -0.00236 0.00337 -3.13844 -3.14159 -0.00417 3.14117 -1.02361 1.04086 1.01782 3.13623 -1.08248 -1.01692 1.10149 -3.11722 3.14039 1.01173 -1.01515 -1.01771 3.13681 1.10994 1.01179 -1.11688 3.13943 3.11371 1.04958 -1.07280 0.99531 -1.06882 3.09198 -1.06043 -3.12456 1.03624 -3.14090 -1.01075 1.01154 -1.01077 1.11938 -3.14151 1.01327 -3.13976 -1.11747 -1.04481 1.04390 3.14131 3.11154 -1.08294 1.01448 1.08219 -3.11228 -1.01487 0.00013 -0.00022 0.00039 0.00003 -0.00011 0.00002 -0.00002 -0.00001 0.00011 -0.00025 -0.00016 -0.00002 0.00004 0.00005 0.00004 -0.00007 0.00007 0.00007 0.00002 0.00005 0.00006 0.00008 0.00005 0.00006 0.00005 0.00005 0.00005 0.00004 0.00006 0.00001 -0.00003 0.00001 0.00027 -0.00002 -0.00006 0.00009 0.00032 -0.00009 0.00018 -0.00009 -0.00007 0.00002 0.00002 0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00004 0.00002 0.00003 -0.00001 -0.00004 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00012 -0.00014 0.00002 -0.00012 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00001 -0.00006 0.00005 -0.00006 0.00004 0.00003 -0.00010 0.00013 0.00000 0.00005 -0.00007 -0.00006 0.00007 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 0.00049 0.00010 0.00014 -0.00006 -0.00004 0.00005 0.00001 -0.00009 -0.00021 -0.00013 -0.00006 0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00002 -0.00003 -0.00001 -0.00002 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00003 0.00003 0.00000 0.00001 -0.00005 0.00021 -0.00016 -0.00011 -0.00021 0.00011 0.00010 0.00006 0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00011 0.00004 0.00003 0.00000 0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00003 -0.00008 0.00012 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00003 0.00003 0.00000 0.00001 0.00001 -0.00005 0.00006 -0.00001 -0.00116 0.00015 -0.00008 -0.00003 -0.00008 0.00005 0.00022 0.00018 0.00031 -0.00096 0.00012 -0.00119 -0.00011 0.00085 -0.00045 0.00081 -0.00049 -0.00082 -0.00196 0.00023 0.00148 -0.00082 -0.00086 -0.00078 -0.00085 -0.00089 -0.00081 -0.00082 -0.00086 -0.00078 0.00056 0.00057 0.00056 0.00061 0.00061 0.00060 0.00055 0.00056 0.00055 0.00080 0.00084 0.00077 0.00082 0.00086 0.00079 0.00078 0.00081 0.00074 -0.00062 -0.00063 -0.00063 -0.00064 -0.00064 -0.00064 -0.00063 -0.00063 -0.00063 0.00011 0.00007 0.00009 0.00011 0.00008 0.00010 0.00009 0.00006 0.00008 -0.00007 -0.00057 0.00049 -0.00014 -0.00032 0.00001 -0.00010 -0.00005 0.00042 -0.00143 -0.00036 0.00001 0.00014 0.00014 0.00013 -0.00021 0.00025 0.00024 0.00009 0.00016 0.00018 0.00026 0.00016 0.00021 0.00016 0.00016 0.00014 0.00013 0.00018 0.00023 -0.00041 0.00018 0.00049 0.00005 -0.00070 0.00068 0.00112 -0.00017 0.00028 -0.00011 -0.00041 0.00008 0.00008 0.00013 0.00008 0.00006 0.00012 -0.00002 0.00001 0.00000 -0.00008 -0.00003 -0.00003 -0.00003 0.00002 0.00000 0.00005 0.00000 0.00018 -0.00013 -0.00032 0.00027 0.00030 -0.00034 -0.00018 0.00005 0.00013 -0.00003 0.00002 0.00002 0.00002 -0.00001 -0.00007 0.00002 0.00002 0.00001 0.00053 -0.00028 -0.00023 0.00031 -0.00034 -0.00040 -0.00005 0.00030 -0.00032 0.00001 0.00036 -0.00026 -0.00051 0.00175 -0.00057 0.00169 0.00024 -0.00247 0.00383 0.00112 -0.00030 0.00000 -0.00218 0.00043 0.00116 0.00123 0.00118 0.00121 0.00128 0.00123 0.00105 0.00112 0.00107 -0.00076 -0.00071 -0.00070 -0.00084 -0.00079 -0.00078 -0.00065 -0.00060 -0.00059 -0.00137 -0.00150 -0.00145 -0.00143 -0.00156 -0.00151 -0.00134 -0.00147 -0.00142 0.00132 0.00119 0.00132 0.00126 0.00113 0.00126 0.00128 0.00115 0.00128 -0.00033 -0.00029 -0.00032 -0.00025 -0.00021 -0.00024 -0.00027 -0.00023 -0.00026 0.00007 -0.00008 0.00059 0.00000 -0.00038 -0.00003 -0.00005 -0.00004 0.00033 -0.00164 -0.00049 -0.00005 0.00015 0.00013 0.00012 -0.00022 0.00022 0.00021 0.00006 0.00014 0.00016 0.00024 0.00016 0.00019 0.00014 0.00015 0.00013 0.00011 0.00016 0.00020 -0.00037 0.00018 0.00050 0.00000 -0.00049 0.00051 0.00101 -0.00038 0.00039 -0.00001 -0.00034 0.00008 0.00007 0.00012 0.00005 0.00003 0.00001 0.00002 0.00004 0.00000 -0.00007 0.00000 -0.00005 -0.00004 0.00003 0.00001 0.00005 0.00000 0.00019 -0.00015 -0.00031 0.00024 0.00022 -0.00022 -0.00019 0.00005 0.00012 -0.00003 0.00003 0.00003 0.00000 -0.00004 -0.00004 0.00002 0.00003 0.00003 0.00047 -0.00022 -0.00024 -0.00086 -0.00019 -0.00048 -0.00008 0.00022 -0.00027 0.00023 0.00053 0.00004 -0.00147 0.00187 -0.00176 0.00158 0.00109 -0.00292 0.00464 0.00063 -0.00111 -0.00195 -0.00195 0.00191 0.00035 0.00037 0.00040 0.00036 0.00039 0.00042 0.00023 0.00026 0.00029 -0.00020 -0.00015 -0.00014 -0.00023 -0.00018 -0.00018 -0.00009 -0.00004 -0.00004 -0.00057 -0.00066 -0.00068 -0.00061 -0.00070 -0.00072 -0.00056 -0.00066 -0.00068 0.00069 0.00057 0.00069 0.00062 0.00049 0.00061 0.00065 0.00052 0.00065 -0.00022 -0.00021 -0.00023 -0.00014 -0.00013 -0.00015 -0.00017 -0.00017 -0.00018 2.40071 2.49106 2.40887 2.67923 2.80340 2.68593 2.56042 1.92971 1.94455 2.70595 2.56246 2.92013 2.92055 2.09657 2.09735 2.92207 2.09247 2.09053 2.92138 2.09734 2.09689 2.08819 2.08033 2.91769 2.09598 2.09576 2.09062 2.09066 2.08887 2.13863 1.99239 2.15174 1.99762 2.08004 2.02166 2.18149 2.05772 2.15024 2.12573 2.00721 1.96407 1.90984 1.91272 1.90682 1.90652 1.86102 1.93716 1.91451 1.91471 1.91449 1.89985 1.88223 1.97323 1.90910 1.90854 1.90652 1.90612 1.85669 1.96743 1.85074 1.87614 1.92395 1.92416 1.91947 1.96880 1.90594 1.90582 1.91174 1.91237 1.85573 1.93736 1.93707 1.94536 1.87881 1.88105 1.88147 2.04873 1.96888 2.26558 3.14051 -0.01163 -3.12262 -1.60053 0.50611 2.55868 1.50765 -2.66889 -0.61632 -0.02076 3.12056 -3.13149 0.00983 0.00117 -3.14010 3.13954 -0.00173 0.00226 -3.14039 3.13964 -0.00227 3.14151 -1.02324 1.04127 1.01818 3.13662 -1.08207 -1.01669 1.10175 -3.11693 3.14020 1.01158 -1.01529 -1.01794 3.13663 1.10975 1.01169 -1.11692 3.13939 3.11314 1.04892 -1.07348 0.99470 -1.06952 3.09126 -1.06099 -3.12522 1.03556 -3.14021 -1.01019 1.01223 -1.01015 1.11987 -3.14089 1.01392 -3.13924 -1.11682 -1.04503 1.04368 3.14108 3.11140 -1.08307 1.01433 1.08202 -3.11245 -1.01505 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000390 0.000072 0.005229 0.001527 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.766203e-06 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 1 2 3 4 4 4 6 6 6 7 7 9 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 5 8 8 5 12 15 15 29 30 8 15 10 11 16 17 12 18 19 13 20 21 22 23 14 24 25 26 27 28 1.2704 1.3183 1.2744 1.4178 1.4837 1.4213 1.3549 1.0212 1.0288 1.4328 1.3563 1.5453 1.5454 1.1094 1.1098 1.5464 1.1072 1.1061 1.5459 1.1098 1.1095 1.1049 1.1008 1.5439 1.1091 1.109 1.1062 1.1063 1.1053 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0004|-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 = -0.0002|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 5 5 12 1 15 15 29 8 2 2 3 10 10 10 11 11 16 9 9 9 12 12 18 9 9 9 13 13 20 4 4 4 10 10 22 11 11 11 14 14 24 13 13 13 26 26 27 4 4 6 4 4 4 5 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 12 15 15 4 29 30 30 15 3 7 7 11 16 17 16 17 17 12 18 19 18 19 19 13 20 21 20 21 21 10 22 23 22 23 23 14 24 25 24 25 25 26 27 28 27 28 28 6 7 7 122.5226 114.1766 123.2757 114.4264 119.1774 115.8606 124.9607 117.8409 123.2216 121.7733 115.0051 112.5527 109.4208 109.5867 109.2455 109.2323 106.6264 110.9905 109.6918 109.703 109.6923 108.8572 107.8441 113.0603 109.3859 109.3495 109.2351 109.21 106.3807 112.7146 106.0483 107.5125 110.2206 110.2337 109.9903 112.8145 109.1994 109.1888 109.5364 109.5687 106.3238 111.0027 110.9878 111.4632 107.6463 107.7746 107.7986 117.3561 112.8215 129.822 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = -0.0001|-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 7 12 15 5 5 5 15 15 15 5 5 12 12 29 29 30 30 15 15 8 8 11 11 11 16 16 16 17 17 17 10 10 10 16 16 16 17 17 17 9 9 9 18 18 18 19 19 19 9 9 9 20 20 20 21 21 21 11 11 11 24 24 24 25 25 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 8 5 5 12 12 12 12 12 12 15 15 15 15 15 15 15 15 8 8 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 2 1 1 10 22 23 10 22 23 6 7 6 7 4 7 4 7 2 3 4 6 12 18 19 12 18 19 12 18 19 13 20 21 13 20 21 13 20 21 4 22 23 4 22 23 4 22 23 14 24 25 14 24 25 14 24 25 26 27 28 26 27 28 26 27 179.9873 -0.6558 -178.8855 -91.699 28.9853 146.6166 86.3692 -152.9465 -35.3152 -1.1054 178.6876 -179.32 0.473 0.0044 -179.7472 179.6165 -0.1351 0.1932 -179.8193 180.0002 -0.2392 179.9756 -58.6485 59.637 58.3169 179.6927 -62.0218 -58.265 63.1108 -178.6037 179.9313 57.9679 -58.1638 -58.3104 179.7262 63.5946 57.971 -63.9924 179.876 178.4027 60.1367 -61.467 57.0271 -61.2388 177.1574 -60.7582 -179.0241 59.3721 -179.9606 -57.912 57.957 -57.9126 64.136 -179.995 58.0562 -179.8952 -64.0262 -59.8632 59.8109 179.9841 178.2781 -62.0478 58.1254 62.0052 -178.3208 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.1065999999999 AuxInfo=1/0/N:14,13,11,9,10,12,15,6,7,5,4,8,1,2,3/E:(14,15)/CRV:7.3,9.2,10.2,13.1,14.1,15.1/rA:30O1O1O1NN2NN2NCCCCCCC3HHHHHHHHHHHHHHH/rB:;;;s1s4;;;s2s3s7;;s9;s9;s4s10;s11;s13;s4s6s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.383655 0.000000 6.419927 2.178883 0.000000 2.192724 4.307940 4.315899 0.000000 1.235440 5.303195 5.349989 1.385504 0.000000 3.938981 3.230435 3.253418 2.407002 2.705947 0.000000 4.570929 2.228550 2.228862 2.379726 3.616988 2.394746 0.000000 5.759484 1.240774 1.240839 3.604509 4.693206 2.715871 1.350515 0.000000 4.517163 5.974955 6.480745 3.814150 4.682572 5.884109 4.412719 5.598689 0.000000 3.359031 4.970883 5.556939 2.444198 3.298105 4.453040 3.349905 4.595500 1.532796 0.000000 5.569213 6.528582 7.427546 4.969688 5.737178 6.821377 5.382914 6.421538 1.530950 2.526809 0.000000 2.684841 4.837498 4.836319 1.443054 2.496961 3.721947 2.768442 4.118941 2.546471 1.526443 3.897113 0.000000 6.852522 7.737208 8.531627 6.320338 7.120385 8.239155 6.613165 7.607837 2.557963 3.907741 1.530161 5.102721 0.000000 8.019204 8.525546 9.579899 7.518456 8.263149 9.275938 7.702924 8.584971 3.920235 5.078033 2.552407 6.416901 1.520890 0.000000 3.504059 3.006637 3.018465 1.439515 2.417167 1.389223 1.319557 2.277073 4.596607 3.254560 5.624401 2.474613 6.981886 8.093346 0.000000 5.146074 5.738024 6.050956 4.089582 5.168087 6.015940 4.191765 5.286336 1.096644 2.162390 2.159475 2.761749 2.784089 4.189716 4.651130 0.000000 4.376702 6.885335 7.191985 4.136437 4.808664 6.412960 5.131206 6.393807 1.096475 2.164238 2.163182 2.802134 2.805059 4.235421 5.153279 1.765947 0.000000 2.937315 5.584108 6.314425 2.700430 3.092404 4.671932 4.086851 5.305491 2.158969 1.097408 2.763655 2.159469 4.197891 5.217352 3.692853 3.064922 2.495025 0.000000 4.018873 4.101368 5.020781 2.671919 3.655248 4.141443 2.864077 3.935666 2.157058 1.097330 2.719659 2.159127 4.153955 5.135451 2.994120 2.522270 3.064348 1.756136 0.000000 5.335674 6.998882 8.008288 5.105481 5.628188 6.966665 5.868465 6.943515 2.159162 2.755351 1.096986 4.192516 2.154993 2.800434 5.889808 3.063899 2.504384 2.537296 3.038605 0.000000 5.961757 5.854639 6.985655 5.045871 5.914679 6.578394 5.048977 5.921446 2.155955 2.734998 1.097178 4.149290 2.152393 2.755866 5.433515 2.507228 3.064154 3.077562 2.467492 1.760879 0.000000 2.406021 5.902848 5.714928 2.102644 2.684966 4.473844 3.773976 5.115253 2.781855 2.155917 4.209349 1.097872 5.256501 6.644950 3.356866 3.088539 2.588640 2.503148 3.064125 4.408957 4.706663 0.000000 3.659362 4.585329 4.288770 2.105721 3.348451 3.975287 2.453737 3.730793 2.755950 2.163987 4.169601 1.097353 5.196930 6.564867 2.627091 2.516556 3.099960 3.069318 2.542113 4.709612 4.336060 1.732753 0.000000 6.793779 8.490135 9.122994 6.557087 7.238858 8.661246 7.149631 8.246306 2.808152 4.223694 2.157085 5.273158 1.096570 2.144708 7.397499 3.139583 2.609480 4.401440 4.713627 2.486019 3.057489 5.196417 5.428694 0.000000 7.264914 7.561440 8.207467 6.477689 7.434900 8.328033 6.463376 7.380884 2.766354 4.184231 2.157420 5.196998 1.096576 2.140511 7.010577 2.541050 3.101980 4.718287 4.352758 3.059614 2.516603 5.402617 5.057127 1.761001 0.000000 8.333383 8.042690 9.253038 7.599003 8.423417 9.129947 7.493285 8.235004 4.228275 5.218342 2.820307 6.597381 2.167563 1.094632 7.989229 4.388479 4.779890 5.433823 5.042289 3.177825 2.576089 6.992920 6.686318 3.063096 2.496060 0.000000 7.923171 8.926536 10.080325 7.667569 8.249546 9.436595 8.097109 9.024257 4.256660 5.250013 2.818234 6.658971 2.167045 1.094505 8.333240 4.764417 4.475385 5.157861 5.357985 2.621893 3.107060 6.835359 6.975305 2.503022 3.059767 1.774374 0.000000 8.909037 9.429713 10.393078 8.433586 9.202458 10.248968 8.580515 9.453309 4.714124 5.999601 3.494890 7.253974 2.160699 1.094395 9.025557 4.853397 4.898656 6.186319 6.112095 3.792855 3.761109 7.406009 7.321483 2.468470 2.465981 1.772838 1.772990 0.000000 3.562227 4.193215 4.206451 2.621445 2.367364 1.013414 3.311380 3.729117 6.297181 4.812843 7.237063 4.055612 8.688001 9.724784 2.118287 6.561446 6.708356 4.827720 4.648996 7.248953 7.087446 4.631502 4.498606 9.026467 8.873923 9.648891 9.789787 10.714898 0.000000 4.951645 2.808644 2.838525 3.347114 3.717470 1.014200 2.671146 2.457642 6.612969 5.227252 7.481134 4.567664 8.880644 9.860624 2.104780 6.652311 7.227539 5.514170 4.763798 7.682999 7.120264 5.383787 4.673398 9.383459 8.906884 9.619178 10.064600 10.833052 1.715660 0.000000 0.7159107 0.2600805 0.2034284 -14.11155 -14.06504 -14.06145 -10.07796 -9.95351 -9.90597 -9.89724 -9.88927 -9.88705 -9.87710 -1.18446 -1.11712 -0.99771 -0.97562 -0.91340 -0.86699 -0.75544 -0.73082 -0.71715 -0.67576 -0.62424 -0.60776 -0.56510 -0.54648 -0.53632 -0.52071 -0.50893 -0.49796 -0.48977 -0.47730 -0.46813 -0.45766 -0.44075 -0.40966 -0.40211 -0.39142 -0.38157 -0.36737 -0.36427 -0.35879 -0.32440 -0.31846 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 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|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 1.13265 0.85892 0.98877 0.91894 1.10234 1.13324 1.09045 0.29526 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AuxInfo=1/0/N:14,13,11,9,10,12,15,6,7,5,4,8,1,2,3/E:(14,15)/CRV:7.3,9.2,10.2,13.1,14.1,15.1/rA:30O1O1O1NN2NN2NCCCCCCC3HHHHHHHHHHHHHHH/rB:;;;s1s4;;;s2s3s7;;s9;s9;s4s10;s11;s13;s4s6s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.229022 0.000000 6.858408 2.280958 0.000000 2.261313 4.176480 4.597709 0.000000 1.270360 5.011572 5.850527 1.417788 0.000000 3.896218 2.610665 4.169155 2.371921 2.626276 0.000000 4.574137 2.404127 2.284883 2.314090 3.586028 2.455395 0.000000 5.869998 1.318255 1.274407 3.644222 4.771445 2.901949 1.432797 0.000000 4.550115 6.838595 5.948152 3.878979 4.752314 5.996486 4.514503 5.753890 0.000000 3.463567 5.616000 5.147027 2.522831 3.412937 4.540316 3.380580 4.685241 1.545290 0.000000 5.647908 7.717642 6.741067 5.092150 5.876662 7.022739 5.559922 6.654350 1.545413 2.570615 0.000000 2.742456 5.062686 4.812549 1.483699 2.544284 3.760383 2.761478 4.190933 2.547805 1.546409 3.935652 0.000000 6.877147 9.027269 7.812267 6.426945 7.222460 8.447547 6.823678 7.882679 2.578695 3.955623 1.545896 5.126441 0.000000 8.065931 10.041829 8.813248 7.665648 8.406880 9.553430 7.979384 8.937473 3.956750 5.144342 2.573751 6.470808 1.543874 0.000000 3.520656 2.761454 3.511092 1.421345 2.383478 1.354941 1.356255 2.389014 4.754798 3.378708 5.854225 2.556501 7.222280 8.389840 0.000000 5.188615 6.668082 5.469260 4.165518 5.245144 6.174166 4.337815 5.471525 1.109387 2.181444 2.179281 2.771998 2.808607 4.246481 4.848556 0.000000 4.332257 7.560035 6.791483 4.151872 4.804464 6.445367 5.187953 6.515879 1.109805 2.183899 2.179421 2.774329 2.805896 4.244249 5.248353 1.779599 0.000000 3.055736 6.114279 5.959818 2.760244 3.205340 4.689660 4.068363 5.354850 2.183289 1.107169 2.807313 2.184280 4.249167 5.268671 3.750712 3.097422 2.537707 0.000000 4.183321 4.961893 4.382539 2.775600 3.833930 4.305696 2.896306 4.009359 2.182674 1.106149 2.814909 2.172715 4.254908 5.277937 3.160512 2.527383 3.098407 1.788840 0.000000 5.411996 8.088531 7.380568 5.217202 5.762517 7.122709 6.004593 7.142573 2.181400 2.798230 1.109789 4.230623 2.179869 2.799950 6.078968 3.095450 2.535228 2.577926 3.143435 0.000000 6.120420 7.266912 6.190202 5.230886 6.137259 6.882595 5.291595 6.209400 2.180743 2.799108 1.109541 4.230643 2.179359 2.800590 5.741307 2.531840 3.095150 3.133385 2.587804 1.776863 0.000000 2.340586 5.992316 5.824223 2.080514 2.616382 4.423163 3.759473 5.183833 2.797563 2.189360 4.238149 1.104896 5.262840 6.665586 3.374421 3.125747 2.565225 2.533355 3.092888 4.430708 4.777240 0.000000 3.702542 4.785225 4.172420 2.096661 3.356894 3.995675 2.420571 3.752775 2.806842 2.186443 4.243817 1.100776 5.274110 6.674433 2.685367 2.575104 3.141842 3.097573 2.506081 4.781113 4.430592 1.806675 0.000000 6.731861 9.581905 8.468841 6.591751 7.253511 8.768326 7.283291 8.451553 2.804751 4.243026 2.178872 5.239292 1.109071 2.181459 7.552810 3.131761 2.574553 4.439061 4.786788 2.533514 3.093285 5.139768 5.456290 0.000000 7.313244 8.899881 7.455510 6.602822 7.554524 8.574593 6.708386 7.679985 2.804891 4.243748 2.178647 5.239824 1.108951 2.181788 7.284179 2.577894 3.127945 4.782607 4.441928 3.093532 2.532044 5.441771 5.152971 1.775155 0.000000 8.442132 9.739160 8.434396 7.798885 8.631667 9.492875 7.834012 8.649510 4.280404 5.302437 2.840748 6.692257 2.198083 1.106239 8.352463 4.468640 4.809672 5.490409 5.202336 3.162822 2.614564 7.056114 6.830360 3.107861 2.547489 0.000000 7.939639 10.368786 9.346515 7.788403 8.366782 9.668177 8.333545 9.344416 4.279489 5.300858 2.840125 6.690865 2.197919 1.106271 8.588090 4.810789 4.466702 5.190982 5.500477 2.613070 3.163441 6.823563 7.062481 2.547135 3.107961 1.785936 0.000000 8.949086 10.979794 9.636609 8.589592 9.343503 10.538269 8.882294 9.832846 4.775604 6.085263 3.537099 7.322222 2.203183 1.105299 9.338603 4.934833 4.931658 6.258168 6.266334 3.816164 3.816595 7.442464 7.453882 2.528580 2.529161 1.786611 1.786911 0.000000 3.416870 3.583499 5.181527 2.533202 2.197993 1.021181 3.338136 3.918748 6.303376 4.819129 7.331005 4.015967 8.772122 9.874230 2.056154 6.616692 6.620948 4.765857 4.758466 7.299081 7.299211 4.475897 4.454168 8.999504 8.999576 9.892966 9.891775 10.868103 0.000000 4.924920 1.852302 3.821570 3.290019 3.655000 1.028838 2.674765 2.569845 6.707087 5.281351 7.672219 4.576723 9.091543 10.152536 2.027428 6.789465 7.250868 5.506101 4.878247 7.830645 7.410247 5.325512 4.651777 9.496239 9.152930 9.997807 10.313818 11.140747 1.818068 0.000000 0.7220981 0.2459694 0.1914214 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= 177 177 177 177 177 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 7260 NPrTT= 36945 LenC2= 6285 LenP2D= 20457. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.46D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 176 176 176 176 176 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -773.473107134913 -773.615714041970 -0.142606907057 -773.582603487062 0.033110554909 -772.956696490382 0.625906996679 -772.956724909079 -0.000028418697 -767.285089240643 5.671635668437 -773.142282283755 -5.857193043112 -772.876391822664 0.265890461091 -774.022933242858 -1.146541420195 -774.011157049210 0.011776193648 -774.025375843999 -0.014218794789 -774.028214075289 -0.002838231290 -774.028458270316 -0.000244195027 -774.028539329451 -0.000081059135 -774.028543056850 -0.000003727399 -774.028543916321 -0.000000859471 -774.028544188199 -0.000000271879 -774.028544212716 -0.000000024517 -774.028544216841 -0.000000004126 -774.028544217396 -0.000000000555 -774.028544217435 -0.000000000039 -774.028544217 21 7.715805459364e+02 -3.833244495025e+03 1.275495815522e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772945. IVT= 117970 IEndB= 117970 NGot= 939524096 MDV= 806715932 LenX= 806715932 LenY= 806683091 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.66006982e-01 -8.94647739e-01 -1.48055446e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.031996070 -0.038584073 0.006661814 -0.014836002 0.033999178 -0.061502676 0.045315662 0.008214190 0.054275600 0.021588302 0.038920223 0.006399771 0.038183093 0.018956287 -0.014353742 -0.008263301 0.000692373 0.005233035 -0.046499867 -0.041017384 0.015483248 0.009842823 0.001887601 -0.003675989 0.002692360 -0.000510732 -0.004208566 -0.006035191 0.002013213 -0.003229892 -0.002042219 0.000755129 0.002541264 -0.021220582 0.001854779 0.015186032 0.002155115 -0.001175655 0.002533081 -0.002327802 0.000675004 -0.001480523 0.017580344 -0.024773745 -0.015638902 0.001268537 0.005363131 0.005952497 -0.003216253 -0.005970414 0.004755224 -0.001223825 -0.005778761 -0.003710255 0.003044380 0.005672101 -0.001688808 -0.001209986 -0.005258792 -0.006088081 0.003171445 0.005840349 -0.004537170 0.002783814 -0.009264946 -0.002769065 0.006642530 0.005629184 -0.002039701 -0.002296452 -0.006100872 0.005057603 0.002413563 0.004162813 0.006746302 0.001682950 0.005912990 -0.004178489 -0.002571428 -0.003892075 -0.006092633 -0.006857108 0.002481474 0.001624385 -0.007590688 -0.007521038 0.001632880 -0.000178144 0.006818468 0.001111756 0.061502676 0.016361316 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -774.061488372922 -774.061637303359 -0.000148930436 -774.061629125407 0.000008177951 -774.061638795682 -0.000009670274 -774.061839175878 -0.000200380196 -774.061831183203 0.000007992675 -774.061839346472 -0.000008163269 -774.061839773552 -0.000000427080 -774.061839767806 0.000000005746 -774.061839799831 -0.000000032025 -774.061839802267 -0.000000002436 -774.061839802362 -0.000000000095 -774.061839802386 -0.000000000024 -774.061839802398 -0.000000000012 -774.061839802 14 7.706706597531e+02 -3.798127560531e+03 1.258709147654e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772945. IVT= 117970 IEndB= 117970 NGot= 939524096 MDV= 806715932 LenX= 806715932 LenY= 806683091 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.831307 -18.806814 -18.805529 -14.235339 -14.157531 -14.115581 -14.064584 -14.061306 -10.073729 -9.960472 -9.913024 -9.903175 -9.895323 -9.893777 -9.883028 -1.125110 -1.094431 -0.974510 -0.956645 -0.886588 -0.863930 -0.749412 -0.719421 -0.706123 -0.669014 -0.614980 -0.605606 -0.559237 -0.545452 -0.532667 -0.519845 -0.504827 -0.492311 -0.485499 -0.468244 -0.455696 -0.448335 -0.438594 -0.409201 -0.396415 -0.387005 -0.382232 -0.367405 -0.363387 -0.356226 -0.327235 -0.318177 -0.305266 -0.298117 -0.295618 -0.289131 -0.281704 -0.276414 -0.268430 -0.267087 -0.261342 -0.240253 -0.232296 -0.155750 -0.120173 -0.031558 0.006415 0.048136 0.057063 0.075716 0.083829 0.088781 0.095258 0.100292 0.112303 0.123058 0.129086 0.134677 0.141424 0.147424 0.158385 0.162833 0.165936 0.175062 0.182366 0.185810 0.188619 0.201891 0.205803 0.208963 0.214925 0.228979 0.232550 0.243497 0.249402 0.260014 0.274050 0.283365 0.291811 0.295842 0.303872 0.312282 0.330722 0.344541 0.348584 0.354356 0.361489 0.388586 0.403137 0.407294 0.419211 0.427823 0.430143 0.437426 0.448319 0.459104 0.464097 0.482439 0.484989 0.502760 0.511554 0.519792 0.538451 0.552112 0.569057 0.599089 0.603950 0.608445 0.643798 0.657267 0.687592 0.703826 0.716898 0.729784 0.751103 0.775529 0.804509 0.817167 0.829872 0.852472 0.894399 0.903771 0.927797 0.954018 0.985657 0.987068 0.989629 1.011262 1.037948 1.068704 1.071667 1.076042 1.078514 1.081938 1.100354 1.145328 1.152389 1.158588 1.182295 1.224058 1.254580 1.283519 1.299705 1.360902 1.403418 1.433935 1.529293 1.618727 1.659673 1.736066 22.315609 22.472885 22.549343 22.594719 22.636255 22.661611 22.669842 31.192102 31.281742 31.407344 31.451202 31.489484 41.450215 41.464841 41.544602 29.116377 29.116497 29.116845 22.049699 22.048836 22.044017 22.044584 22.045349 15.959349 15.957367 15.957531 15.958175 15.958331 15.958863 15.957697 2.462760 2.490776 2.173801 2.660195 2.242580 2.123189 1.488524 1.703355 1.893996 1.521906 2.108564 1.745387 1.657907 1.451452 1.499483 1.346578 2.426247 2.001512 1.652525 1.811669 1.657245 2.474816 1.028296 1.019509 1.651912 1.188785 1.848648 1.112119 1.421897 1.158189 1.111713 1.194415 2.147219 1.084045 1.538020 1.269896 1.028453 2.186586 2.022607 2.269229 2.010667 2.577791 2.581352 2.505018 2.732211 2.336264 3.377674 2.164988 1.892969 1.056415 2.102040 1.277849 1.985962 1.069154 1.885049 2.157813 1.202869 1.373947 1.284571 1.022587 1.585923 1.626100 1.655259 0.873252 1.662636 1.171421 1.974141 2.158605 2.297929 1.601746 1.578322 1.694497 1.474646 1.754837 1.537825 1.678703 1.288859 1.892893 1.492200 1.244367 1.598847 1.469019 1.895938 1.685921 1.755262 1.737569 1.820899 2.561814 2.143858 2.345737 2.104109 2.658788 2.347409 1.676828 2.526794 2.471785 2.034830 2.394644 2.636701 2.211170 1.552702 2.375142 2.308387 2.386802 1.819912 2.298716 2.325005 2.179418 2.529775 2.287793 2.497008 2.504132 2.347139 2.268590 2.236249 2.463366 2.497807 2.570358 2.790891 2.821751 3.023400 2.885563 2.957960 2.810604 3.036000 2.659960 2.889454 3.043701 2.973368 2.837144 2.632827 3.233326 2.663921 2.617502 2.709746 2.610644 2.591125 2.568506 2.620995 3.021322 3.222161 2.888220 3.263834 3.721331 3.825807 3.107012 3.576990 4.836888 4.849888 5.288949 57.399793 57.415500 57.411607 57.405878 57.392420 57.379999 57.370546 80.085332 80.076669 80.065689 80.075407 80.065391 105.849128 105.845395 105.838210 7.706706597531D+02 PT3803.300S Thu May 4 16:53:18 2017 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 O O O N N N N N C C C C C C C H H H H H H H H H H H H H H H -0.206129 -0.164214 -0.161857 -0.131986 0.050478 -0.649052 -0.019421 -0.026846 -0.371090 -0.376467 -0.358812 -0.455979 -0.369316 -0.697691 0.371102 0.202298 0.202941 0.224013 0.234106 0.198426 0.197728 0.269093 0.265210 0.201413 0.201306 0.213549 0.212124 0.219653 0.364415 0.361007 0.00000 -14.11558 -14.06458 -14.06131 -10.07373 -9.96047 -9.91302 -9.90317 -9.89532 -9.89378 -9.88303 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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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 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 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 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AuxInfo=1/0/N:14,13,11,9,10,12,15,6,7,5,4,8,1,2,3/E:(14,15)/CRV:7.3,9.2,10.2,13.1,14.1,15.1/rA:30O1O1O1NN2NN2NCCCCCCC3HHHHHHHHHHHHHHH/rB:;;;s1s4;;;s2s3s7;;s9;s9;s4s10;s11;s13;s4s6s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000037045 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C7H15N5O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.1065999999999 0 1 AuxInfo=1/0/N:14,13,11,9,10,12,15,6,7,5,4,8,1,2,3/E:(14,15)/CRV:7.3,9.2,10.2,13.1,14.1,15.1/rA:30O1O1O1NN2NN2NCCCCCCC3HHHHHHHHHHHHHHH/rB:;;;s1s4;;;s2s3s7;;s9;s9;s4s10;s11;s13;s4s6s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18330.inp" -scrdir="/scratch/" chk=000037045-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 000037045 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 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000708 0.000134 0.084689 0.030310 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.146151e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 994.6858743162 180 420 180 58 58 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 30 30 30 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 0 202.1065999999999 AuxInfo=1/0/N:14,13,11,9,10,12,15,6,7,5,4,8,1,2,3/E:(14,15)/CRV:7.3,9.2,10.2,13.1,14.1,15.1/rA:30O1O1O1NN2NN2NCCCCCCC3HHHHHHHHHHHHHHH/rB:;;;s1s4;;;s2s3s7;;s9;s9;s4s10;s11;s13;s4s6s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.229022 0.000000 6.858408 2.280958 0.000000 2.261314 4.176480 4.597710 0.000000 1.270360 5.011572 5.850528 1.417789 0.000000 3.896218 2.610665 4.169155 2.371920 2.626275 0.000000 4.574137 2.404127 2.284883 2.314090 3.586029 2.455395 0.000000 5.869997 1.318255 1.274408 3.644221 4.771445 2.901949 1.432797 0.000000 4.550115 6.838595 5.948153 3.878980 4.752314 5.996486 4.514503 5.753890 0.000000 3.463567 5.616000 5.147027 2.522831 3.412938 4.540316 3.380580 4.685241 1.545290 0.000000 5.647908 7.717642 6.741067 5.092149 5.876662 7.022739 5.559922 6.654349 1.545412 2.570615 0.000000 2.742456 5.062686 4.812550 1.483700 2.544284 3.760384 2.761478 4.190933 2.547804 1.546410 3.935651 0.000000 6.877147 9.027269 7.812268 6.426945 7.222460 8.447547 6.823678 7.882678 2.578695 3.955623 1.545896 5.126441 0.000000 8.065931 10.041829 8.813249 7.665649 8.406881 9.553430 7.979384 8.937473 3.956750 5.144342 2.573752 6.470808 1.543874 0.000000 3.520657 2.761454 3.511092 1.421345 2.383478 1.354941 1.356255 2.389014 4.754798 3.378707 5.854224 2.556502 7.222279 8.389840 0.000000 5.188615 6.668082 5.469261 4.165519 5.245144 6.174166 4.337814 5.471524 1.109386 2.181444 2.179280 2.771998 2.808607 4.246480 4.848556 0.000000 4.332257 7.560035 6.791484 4.151873 4.804464 6.445367 5.187954 6.515879 1.109804 2.183899 2.179421 2.774329 2.805896 4.244249 5.248353 1.779599 0.000000 3.055736 6.114279 5.959819 2.760244 3.205340 4.689660 4.068362 5.354849 2.183289 1.107169 2.807313 2.184280 4.249167 5.268671 3.750711 3.097422 2.537707 0.000000 4.183321 4.961892 4.382539 2.775601 3.833931 4.305696 2.896305 4.009358 2.182674 1.106149 2.814909 2.172716 4.254908 5.277937 3.160511 2.527383 3.098407 1.788840 0.000000 5.411996 8.088531 7.380568 5.217202 5.762518 7.122709 6.004593 7.142573 2.181400 2.798230 1.109789 4.230623 2.179868 2.799950 6.078967 3.095449 2.535228 2.577927 3.143435 0.000000 6.120420 7.266913 6.190202 5.230886 6.137260 6.882595 5.291595 6.209400 2.180743 2.799108 1.109540 4.230643 2.179358 2.800590 5.741306 2.531839 3.095149 3.133385 2.587805 1.776863 0.000000 2.340586 5.992316 5.824224 2.080515 2.616382 4.423163 3.759473 5.183833 2.797562 2.189360 4.238148 1.104895 5.262839 6.665585 3.374422 3.125747 2.565225 2.533355 3.092888 4.430707 4.777239 0.000000 3.702543 4.785225 4.172420 2.096662 3.356894 3.995675 2.420571 3.752775 2.806841 2.186443 4.243816 1.100776 5.274110 6.674433 2.685367 2.575104 3.141843 3.097573 2.506081 4.781113 4.430592 1.806676 0.000000 6.731860 9.581905 8.468841 6.591751 7.253511 8.768326 7.283291 8.451552 2.804750 4.243026 2.178872 5.239291 1.109070 2.181459 7.552810 3.131760 2.574553 4.439061 4.786788 2.533513 3.093284 5.139767 5.456289 0.000000 7.313245 8.899881 7.455510 6.602823 7.554525 8.574594 6.708386 7.679985 2.804892 4.243749 2.178647 5.239825 1.108952 2.181788 7.284179 2.577894 3.127945 4.782608 4.441928 3.093532 2.532044 5.441771 5.152971 1.775156 0.000000 8.442132 9.739160 8.434396 7.798886 8.631668 9.492875 7.834012 8.649510 4.280405 5.302437 2.840748 6.692258 2.198083 1.106239 8.352463 4.468640 4.809673 5.490409 5.202336 3.162822 2.614564 7.056114 6.830359 3.107862 2.547489 0.000000 7.939639 10.368786 9.346516 7.788403 8.366782 9.668177 8.333545 9.344416 4.279489 5.300858 2.840126 6.690865 2.197919 1.106272 8.588089 4.810789 4.466702 5.190982 5.500477 2.613070 3.163441 6.823563 7.062481 2.547135 3.107962 1.785937 0.000000 8.949086 10.979794 9.636609 8.589592 9.343503 10.538269 8.882294 9.832846 4.775604 6.085263 3.537099 7.322222 2.203183 1.105299 9.338603 4.934832 4.931657 6.258168 6.266334 3.816164 3.816594 7.442463 7.453881 2.528580 2.529160 1.786611 1.786912 0.000000 3.416869 3.583500 5.181527 2.533201 2.197993 1.021182 3.338136 3.918748 6.303376 4.819128 7.331004 4.015967 8.772121 9.874230 2.056155 6.616692 6.620948 4.765857 4.758466 7.299081 7.299211 4.475897 4.454168 8.999504 8.999576 9.892965 9.891775 10.868103 0.000000 4.924919 1.852303 3.821570 3.290018 3.654999 1.028837 2.674765 2.569845 6.707086 5.281351 7.672218 4.576723 9.091543 10.152536 2.027427 6.789465 7.250868 5.506100 4.878247 7.830645 7.410247 5.325512 4.651778 9.496238 9.152930 9.997806 10.313818 11.140746 1.818068 0.000000 C7H15N5O3 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 0 202.1065999999999 AuxInfo=1/0/N:14,13,11,9,10,12,15,6,7,5,4,8,1,2,3/E:(14,15)/CRV:7.3,9.2,10.2,13.1,14.1,15.1/rA:30O1O1O1NN2NN2NCCCCCCC3HHHHHHHHHHHHHHH/rB:;;;s1s4;;;s2s3s7;;s9;s9;s4s10;s11;s13;s4s6s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7220980 0.2459694 0.1914214 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= 7260 NPrTT= 36945 LenC2= 6285 LenP2D= 20457. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.46D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 176 176 176 176 176 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -773.497621278277 -773.557864240263 -0.060242961986 -773.642779303848 -0.084915063586 -769.608977367824 4.033801936024 -773.587358776633 -3.978381408809 -772.001963952202 1.585394824431 -773.933176642002 -1.931212689800 -773.851201395955 0.081975246047 -773.957007497794 -0.105806101839 -774.047035011698 -0.090027513904 -774.057670666557 -0.010635654859 -774.061327083796 -0.003656417239 -774.061731838467 -0.000404754671 -774.061739716044 -0.000007877577 -774.061741700148 -0.000001984104 -774.061833270396 -0.000091570248 -774.061833068229 0.000000202167 -774.061833315303 -0.000000247074 -774.061833364947 -0.000000049645 -774.061833452501 -0.000000087553 -774.061833455697 -0.000000003196 -774.061833455835 -0.000000000138 -774.061833455884 -0.000000000049 -774.061833455868 0.000000000017 -774.061833455890 -0.000000000022 -774.061833456 25 7.706706213358e+02 -3.798127426655e+03 1.258709097547e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773245. IVT= 118270 IEndB= 118270 NGot= 939524096 MDV= 806715632 LenX= 806715632 LenY= 806682791 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= 16290 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135663885. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 7.61D-15 1.08D-09 XBig12= 6.34D+02 1.98D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 7.61D-15 1.08D-09 XBig12= 4.07D+02 6.20D+00. 90 vectors produced by pass 2 Test12= 7.61D-15 1.08D-09 XBig12= 1.78D+00 1.57D-01. 90 vectors produced by pass 3 Test12= 7.61D-15 1.08D-09 XBig12= 9.32D-04 4.09D-03. 55 vectors produced by pass 4 Test12= 7.61D-15 1.08D-09 XBig12= 1.70D-07 5.28D-05. 8 vectors produced by pass 5 Test12= 7.61D-15 1.08D-09 XBig12= 1.42D-11 5.22D-07. 2 vectors produced by pass 6 Test12= 7.61D-15 1.08D-09 XBig12= 4.58D-15 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 425 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 153.797 9.442 171.171 12.330 -8.459 87.507 249.448 16.960 429.800 48.111 -47.317 158.073 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1360S Thu May 4 16:59:22 2017 -18.83130 -18.80681 -18.80553 -14.23534 -14.15753 -14.11558 -14.06458 -14.06130 -10.07372 -9.96048 -9.91303 -9.90318 -9.89533 -9.89378 -9.88303 -1.12511 -1.09443 -0.97451 -0.95664 -0.88659 -0.86393 -0.74941 -0.71942 -0.70612 -0.66902 -0.61498 -0.60561 -0.55924 -0.54545 -0.53267 -0.51985 -0.50483 -0.49231 -0.48550 -0.46824 -0.45570 -0.44833 -0.43860 -0.40920 -0.39641 -0.38701 -0.38223 -0.36741 -0.36339 -0.35623 -0.32724 -0.31818 -0.30526 -0.29812 -0.29562 -0.28913 -0.28171 -0.27641 -0.26843 -0.26708 -0.26134 -0.24025 -0.23230 -0.15575 -0.12017 -0.03156 0.00642 0.04814 0.05706 0.07571 0.08383 0.08878 0.09526 0.10029 0.11230 0.12306 0.12908 0.13468 0.14142 0.14742 0.15838 0.16283 0.16594 0.17506 0.18237 0.18580 0.18862 0.20189 0.20580 0.20896 0.21492 0.22898 0.23255 0.24350 0.24941 0.26003 0.27405 0.28337 0.29182 0.29584 0.30387 0.31228 0.33072 0.34455 0.34860 0.35436 0.36149 0.38858 0.40314 0.40729 0.41921 0.42784 0.43014 0.43742 0.44832 0.45910 0.46411 0.48244 0.48499 0.50275 0.51156 0.51979 0.53844 0.55211 0.56904 0.59909 0.60396 0.60844 0.64380 0.65727 0.68759 0.70383 0.71690 0.72979 0.75110 0.77552 0.80450 0.81716 0.82987 0.85247 0.89440 0.90377 0.92779 0.95401 0.98566 0.98706 0.98962 1.01126 1.03795 1.06870 1.07166 1.07605 1.07851 1.08194 1.10035 1.14533 1.15239 1.15859 1.18229 1.22406 1.25458 1.28352 1.29971 1.36092 1.40344 1.43393 1.52927 1.61873 1.65967 1.73607 22.31561 22.47288 22.54934 22.59471 22.63625 22.66160 22.66983 31.19211 31.28174 31.40735 31.45120 31.48949 41.45022 41.46484 41.54461 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 O O O N N N N N C C C C C C C H H H H H H H H H H H H H H H -0.212056 -0.264755 -0.160721 -0.150631 0.048029 -0.621098 -0.087868 0.048162 -0.354522 -0.362947 -0.359840 -0.402040 -0.356419 -0.694062 0.388947 0.201987 0.194424 0.212806 0.230655 0.193347 0.197696 0.251911 0.264253 0.196420 0.199258 0.212099 0.210306 0.217851 0.366686 0.392123 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 O O O N N N N N C C C C C C C -0.212056 -0.264755 -0.160721 -0.150631 0.048029 0.137710 -0.087868 0.048162 0.041889 0.080514 0.031203 0.114124 0.039258 -0.053806 0.388947 0.00000 5.23645111e-01 1.17965005e+00 -1.68193309e-01 1.53796895e+02 9.44166837e+00 1.71170949e+02 1.23299561e+01 -8.45896014e+00 8.75069004e+01 -14.8241 -2.7119 -0.0005 -0.0005 0.0006 9.9185 18.8645 29.2559 42.6898 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.2588 28.2662 42.6341 64.2695 68.6595 75.9366 110.9103 119.1184 131.3974 152.8487 193.1410 234.0524 234.7261 264.3761 303.3592 338.9695 348.5630 373.0860 400.8139 438.8188 485.0448 582.9933 636.6369 664.5327 674.3189 699.9127 720.9630 725.5771 751.6428 781.7738 786.3555 807.1620 813.1022 868.4872 890.9876 934.6361 996.8315 1010.6642 1025.2385 1063.2601 1079.1783 1079.8763 1082.6915 1117.9308 1157.9723 1185.8515 1217.1706 1238.1352 1265.1276 1288.5908 1294.8884 1296.2761 1320.1647 1340.7495 1352.7486 1356.9412 1366.8460 1385.4751 1392.1754 1428.0261 1462.1450 1462.9975 1470.7001 1475.3165 1478.9104 1479.6430 1480.5740 1487.2066 1587.3840 2958.1584 2962.2765 2971.4392 2974.7754 2992.8511 2996.1323 3012.3483 3029.1631 3035.7486 3059.9544 3071.8457 3074.2731 3111.2413 3382.3520 3594.6507 3.3440 1.9924 7.8068 3.1487 5.2974 7.8825 1.7336 4.9415 2.2608 7.2416 6.0149 1.1244 3.7076 10.1567 4.5367 5.4109 4.5608 3.7331 4.2606 3.2889 5.3614 5.2457 8.8433 2.3095 3.4383 2.4342 1.7961 1.0756 1.5040 1.1992 1.7728 5.8156 4.2882 1.4996 1.9018 1.8990 1.3166 3.9068 3.3028 2.9053 2.3891 6.3109 3.3457 2.5599 2.8143 2.2870 1.6730 1.2726 1.2911 1.0442 1.2612 1.1550 1.3586 1.3922 2.0139 1.6556 1.9380 6.7073 1.2163 1.2534 1.0886 1.0782 1.0796 2.9008 1.0456 1.1290 1.5270 1.0870 3.4829 1.0587 1.0588 1.0590 1.0365 1.0611 1.0958 1.1013 1.0639 1.1014 1.1028 1.1009 1.0993 1.1030 1.0521 1.0986 0.0005 0.0009 0.0084 0.0077 0.0147 0.0268 0.0126 0.0413 0.0230 0.0997 0.1322 0.0363 0.1204 0.4183 0.2460 0.3663 0.3265 0.3061 0.4033 0.3731 0.7432 1.0505 2.1118 0.6009 0.9211 0.7026 0.5501 0.3336 0.5006 0.4318 0.6459 2.2324 1.6704 0.6664 0.8895 0.9774 0.7708 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