Gaussian 09 GINC-KIMIK2031 CBGUSER 000291917 EM64L-G09RevD.01 10-Apr-2018 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 320.1729999999998 0 1 AuxInfo=1/0/N:24,23,19,18,17,20,21,16,13,12,22,14,15,11,7,10,8,9,5,6,1,3,2,4/E:(6,7)(12,13)(17,18)(19,20)(21,22,23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1,22.1,23.1,24.1/rA:36O1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;s1s3;s2s4;s5s6;s7;s7;;s8s11;s9s11;s13;s12s13;s12;s16s18;s14;s15;s10s20s21;s13;s16;s7;s17;s18;s19;s20;s21;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15864.inp" -scrdir="/scratch/" chk=000291917.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 000291917 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 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 4 5 6 7 7 7 8 9 10 11 11 12 12 13 13 13 14 15 16 16 17 18 18 19 20 20 21 21 23 23 23 24 24 24 8 9 8 9 10 10 11 12 25 14 15 22 14 15 17 18 16 17 23 20 21 19 24 26 19 27 28 22 29 22 30 31 32 33 34 35 36 1.2151 1.2171 1.2313 1.2149 1.2183 1.2185 1.353 1.4515 1.0521 1.4601 1.4796 1.4692 1.4533 1.447 1.4038 1.3987 1.4182 1.3988 1.4923 1.3995 1.3869 1.4009 1.4925 1.0899 1.3978 1.0897 1.0914 1.3983 1.1084 1.41 1.1063 1.0986 1.0998 1.1018 1.1 1.0985 1.1012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 11 11 12 1 1 3 2 2 4 5 5 6 7 7 14 7 7 17 16 16 17 8 8 11 9 9 11 13 13 19 12 12 13 12 12 19 16 16 18 14 14 22 15 15 22 10 10 20 13 13 13 31 31 32 16 16 16 34 34 35 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 12 25 25 3 14 14 4 15 15 6 22 22 14 15 15 17 18 18 17 23 23 11 20 20 11 21 21 19 24 24 13 26 26 19 27 27 18 28 28 22 29 29 22 30 30 20 21 21 31 32 33 32 33 33 34 35 36 35 36 36 126.6364 119.0615 114.2941 123.8679 118.0891 118.043 125.821 116.712 117.4092 125.5652 117.2379 117.1968 119.7528 124.4006 115.7189 119.4951 118.8326 121.5588 119.5924 120.8546 119.5518 122.6103 116.727 120.6596 122.4976 115.9735 121.3983 119.5931 120.6628 119.7435 119.5404 120.4354 120.0242 118.509 121.1931 120.2862 121.203 119.8049 118.9894 120.4678 119.8385 119.6935 120.05 120.6626 119.2713 120.0876 119.6818 120.1921 112.9891 111.68 111.0168 106.9828 106.6137 107.2262 111.5585 112.8728 111.1826 106.9486 107.198 106.7558 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 12 12 25 25 11 11 25 25 1 1 3 3 2 2 4 4 5 5 6 6 7 7 15 15 7 7 14 14 7 7 18 18 7 7 17 17 17 17 23 23 16 16 23 23 16 16 16 17 17 17 8 8 11 11 9 9 11 11 13 13 24 24 13 13 13 19 19 19 12 12 27 27 14 14 29 29 15 15 30 30 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 22 22 22 22 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 17 17 17 17 23 23 23 23 23 23 20 20 20 20 21 21 21 21 19 19 19 19 24 24 24 24 24 24 19 19 19 19 22 22 22 22 22 22 22 22 14 15 14 15 17 18 17 18 11 20 11 20 11 21 11 21 20 21 20 21 8 20 8 20 9 21 9 21 13 26 13 26 19 27 19 27 19 24 19 24 12 26 12 26 31 32 33 31 32 33 22 29 22 29 22 30 22 30 18 28 18 28 34 35 36 34 35 36 16 28 16 28 10 21 10 21 10 20 10 20 -169.742 5.9684 11.3496 -172.94 60.3014 -123.5098 -120.7455 55.4433 -175.6783 4.9675 4.3197 -175.0346 -142.1987 41.9057 40.4027 -135.4928 1.6547 179.4039 -178.5013 -0.7521 -15.1039 164.2256 168.8241 -11.8464 22.4308 -161.8925 -161.7025 13.9742 176.7802 -3.2043 0.6987 -179.2858 -176.5333 4.7086 -0.4265 -179.1845 -0.0252 179.6781 -179.6255 0.0778 -0.4615 179.523 179.144 -0.8714 -177.4578 -56.7876 62.8252 2.9418 123.6119 -116.7752 -178.0749 2.0826 2.5575 -177.285 169.2456 -9.2827 -6.6988 174.7728 0.2991 179.6949 -179.407 -0.0111 59.0525 179.5076 -60.5553 -121.2446 -0.7895 119.1476 -0.0766 -179.4773 178.6931 -0.7076 -176.8272 5.4352 3.0155 -174.7221 178.8503 -3.4029 -2.6009 175.1459 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 216 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 36 36 36 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= 14196 NPrTT= 74460 LenC2= 11968 LenP2D= 38129. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 2.44D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00414 0.00697 0.00775 0.00787 0.00866 0.01085 0.01506 0.01534 0.01543 0.01558 0.01634 0.01677 0.01786 0.01950 0.01966 0.02045 0.02053 0.02076 0.02096 0.02103 0.02107 0.02111 0.02149 0.02594 0.03586 0.05112 0.07147 0.07179 0.07224 0.07259 0.09335 0.09602 0.09818 0.15755 0.15886 0.15955 0.15987 0.15998 0.15999 0.16000 0.16000 0.16000 0.16009 0.16020 0.16478 0.20043 0.22325 0.22967 0.23419 0.23547 0.23765 0.23971 0.24618 0.24770 0.24928 0.24983 0.24987 0.25001 0.25004 0.25044 0.25116 0.25633 0.27013 0.30401 0.32790 0.33032 0.33132 0.33174 0.33264 0.33523 0.33611 0.33694 0.33737 0.33846 0.34047 0.34637 0.34811 0.34852 0.35313 0.35977 0.36476 0.38025 0.40271 0.41093 0.41557 0.42649 0.43544 0.44317 0.45304 0.45438 0.45651 0.46099 0.47199 0.49325 0.59387 0.63589 0.85647 0.92750 0.95891 0.96237 0.97459 0.97570 RFO step: Lambda=-3.69346365D-07. 1 2 3 0.00146691 0.00000115 0.00000000 0.00000092 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2.42951 2.44004 2.48403 2.43638 2.44073 2.44300 2.58221 2.70137 1.96879 2.77448 2.80051 2.78534 2.75829 2.74002 2.67904 2.67173 2.70501 2.66704 2.86532 2.65518 2.63724 2.67756 2.86438 2.07151 2.66112 2.06939 2.07055 2.64903 2.06610 2.66729 2.06675 2.08342 2.09093 2.09139 2.09195 2.08362 2.09184 2.26193 1.95958 2.05502 2.13224 2.08193 2.06901 2.17745 2.05446 2.05055 2.17451 2.05695 2.05172 2.10586 2.18053 1.99628 2.12351 2.06265 2.09309 2.08330 2.10656 2.09332 2.12655 2.02146 2.13484 2.11831 2.01149 2.14688 2.07394 2.10834 2.10090 2.11098 2.09669 2.07527 2.07919 2.09677 2.10686 2.12533 2.07836 2.07944 2.08610 2.09130 2.10570 2.08103 2.10027 2.10093 2.08700 2.08326 2.11230 1.94695 1.94866 1.93862 1.88500 1.87744 1.86341 1.94805 1.94277 1.94460 1.88277 1.85989 1.88201 -2.76601 0.33877 0.24706 -2.93134 0.65046 -2.58649 -2.35673 0.68951 3.02597 -0.08835 -0.11802 3.05085 -2.57782 0.68259 0.60268 -2.42009 0.00571 3.10986 -3.13897 -0.03482 -0.11589 2.99664 3.05882 -0.11182 0.30583 -2.96396 -2.87053 0.14287 3.08135 -0.03597 0.03675 -3.08057 -3.07436 0.09577 -0.02641 -3.13947 -0.00458 3.13900 3.13277 -0.00683 -0.02090 3.09671 3.12489 -0.04068 -3.11835 -1.00738 1.07042 0.01898 2.12995 -2.07544 3.12916 0.00164 0.01498 -3.11253 2.94511 -0.14962 -0.07549 3.11296 0.01463 -3.13836 -3.12894 0.00125 1.03367 3.13846 -1.04327 -2.10590 -0.00111 2.10035 0.00089 -3.12930 3.11378 -0.01641 -3.11701 0.06266 0.01039 -3.09312 -3.13718 -0.03359 -0.04247 3.06112 0.00003 0.00007 -0.00020 -0.00008 -0.00001 -0.00004 -0.00006 0.00007 -0.00006 0.00011 -0.00002 0.00000 -0.00001 -0.00008 0.00003 0.00003 -0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00012 -0.00012 -0.00001 -0.00007 -0.00004 0.00011 0.00001 0.00004 -0.00005 -0.00004 0.00002 0.00002 -0.00002 0.00001 0.00000 0.00008 -0.00003 -0.00005 0.00001 -0.00001 0.00000 0.00005 -0.00005 0.00000 -0.00006 0.00004 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 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-0.00029 -0.00014 -0.00011 -0.00016 0.00013 0.00008 -0.00250 -0.00257 -0.00259 -0.00275 -0.00281 -0.00284 0.00114 0.00058 0.00039 -0.00017 -0.00068 -0.00066 0.00014 0.00016 0.00008 0.00007 -0.00007 -0.00008 -0.00006 -0.00006 -0.00003 0.00010 0.00010 0.00012 0.00005 0.00006 0.00009 0.00010 -0.00039 -0.00015 0.00018 0.00041 0.00013 -0.00011 0.00011 -0.00013 2.42953 2.44012 2.48370 2.43625 2.44067 2.44291 2.58217 2.70140 1.96870 2.77500 2.80075 2.78556 2.75813 2.73977 2.67908 2.67179 2.70493 2.66700 2.86528 2.65521 2.63736 2.67750 2.86436 2.07146 2.66110 2.06937 2.07053 2.64905 2.06609 2.66727 2.06672 2.08334 2.09092 2.09131 2.09191 2.08355 2.09180 2.26218 1.95940 2.05496 2.13215 2.08179 2.06924 2.17750 2.05449 2.05045 2.17448 2.05697 2.05173 2.10585 2.18057 1.99627 2.12378 2.06251 2.09292 2.08333 2.10652 2.09332 2.12659 2.02136 2.13492 2.11809 2.01152 2.14698 2.07392 2.10837 2.10089 2.11105 2.09668 2.07520 2.07929 2.09672 2.10681 2.12532 2.07833 2.07948 2.08597 2.09138 2.10576 2.08088 2.10028 2.10106 2.08693 2.08323 2.11240 1.94702 1.94856 1.93861 1.88497 1.87748 1.86345 1.94798 1.94287 1.94458 1.88275 1.85991 1.88199 -2.76658 0.33943 0.24659 -2.93058 0.65104 -2.58646 -2.35624 0.68945 3.02563 -0.08943 -0.11808 3.05004 -2.57900 0.68219 0.60187 -2.42012 0.00589 3.10981 -3.13894 -0.03502 -0.11592 2.99741 3.05769 -0.11216 0.30559 -2.96505 -2.86960 0.14294 3.08103 -0.03623 0.03698 -3.08028 -3.07405 0.09603 -0.02661 -3.13971 -0.00463 3.13910 3.13248 -0.00697 -0.02101 3.09654 3.12503 -0.04060 -3.12086 -1.00995 1.06782 0.01623 2.12714 -2.07828 3.13030 0.00222 0.01537 -3.11271 2.94443 -0.15028 -0.07536 3.11312 0.01472 -3.13829 -3.12901 0.00117 1.03362 3.13840 -1.04330 -2.10580 -0.00102 2.10047 0.00093 -3.12924 3.11387 -0.01631 -3.11740 0.06251 0.01056 -3.09271 -3.13705 -0.03370 -0.04236 3.06099 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000202 0.000033 0.008673 0.001467 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.784638e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 4 5 6 7 7 7 8 9 10 11 11 12 12 13 13 13 14 15 16 16 17 18 18 19 20 20 21 21 23 23 23 24 24 24 8 9 8 9 10 10 11 12 25 14 15 22 14 15 17 18 16 17 23 20 21 19 24 26 19 27 28 22 29 22 30 31 32 33 34 35 36 1.2856 1.2912 1.3145 1.2893 1.2916 1.2928 1.3664 1.4295 1.0418 1.4682 1.482 1.4739 1.4596 1.45 1.4177 1.4138 1.4314 1.4113 1.5163 1.4051 1.3956 1.4169 1.5158 1.0962 1.4082 1.0951 1.0957 1.4018 1.0933 1.4115 1.0937 1.1025 1.1065 1.1067 1.107 1.1026 1.107 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 11 11 12 1 1 3 2 2 4 5 5 6 7 7 14 7 7 17 16 16 17 8 8 11 9 9 11 13 13 19 12 12 13 12 12 19 16 16 18 14 14 22 15 15 22 10 10 20 13 13 13 31 31 32 16 16 16 34 34 35 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 12 25 25 3 14 14 4 15 15 6 22 22 14 15 15 17 18 18 17 23 23 11 20 20 11 21 21 19 24 24 13 26 26 19 27 27 18 28 28 22 29 29 22 30 30 20 21 21 31 32 33 32 33 33 34 35 36 35 36 36 129.5989 112.2757 117.744 122.1684 119.2858 118.5456 124.7588 117.7118 117.4879 124.5905 117.8545 117.5548 120.6566 124.935 114.3784 121.6679 118.1812 119.9254 119.3641 120.6971 119.9384 121.8424 115.8212 122.3171 121.37 115.2499 123.0072 118.8281 120.799 120.3727 120.9503 120.1315 118.9039 119.1289 120.1363 120.7143 121.7726 119.0812 119.1431 119.5249 119.8226 120.6476 119.2341 120.3365 120.3745 119.5766 119.3622 121.0257 111.5518 111.65 111.0746 108.0026 107.5694 106.7655 111.615 111.3126 111.4175 107.8747 106.5636 107.8311 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 12 12 25 25 11 11 25 25 1 1 3 3 2 2 4 4 5 5 6 6 7 7 15 15 7 7 14 14 7 7 18 18 7 7 17 17 17 17 23 23 16 16 23 23 16 16 16 17 17 17 8 8 11 11 9 9 11 11 13 13 24 24 13 13 13 19 19 19 12 12 27 27 14 14 29 29 15 15 30 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 22 22 22 22 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 17 17 17 17 23 23 23 23 23 23 20 20 20 20 21 21 21 21 19 19 19 19 24 24 24 24 24 24 19 19 19 19 22 22 22 22 22 22 22 14 15 14 15 17 18 17 18 11 20 11 20 11 21 11 21 20 21 20 21 8 20 8 20 9 21 9 21 13 26 13 26 19 27 19 27 19 24 19 24 12 26 12 26 31 32 33 31 32 33 22 29 22 29 22 30 22 30 18 28 18 28 34 35 36 34 35 36 16 28 16 28 10 21 10 21 10 20 10 -158.4809 19.4103 14.1557 -167.9531 37.2685 -148.195 -135.0305 39.5059 173.375 -5.062 -6.762 174.8009 -147.6985 39.1094 34.5312 -138.661 0.327 178.1816 -179.8499 -1.9953 -6.6403 171.695 175.2577 -6.4071 17.5226 -169.8227 -164.469 8.1857 176.5486 -2.0607 2.1057 -176.5036 -176.1479 5.487 -1.513 -179.8781 -0.2626 179.8516 179.4946 -0.3913 -1.1977 177.4284 179.0433 -2.3306 -178.6685 -57.7187 61.3304 1.0872 122.0371 -118.9139 179.2875 0.094 0.8586 -178.3349 168.7425 -8.5725 -4.3255 178.3595 0.8385 -179.8148 -179.2751 0.0716 59.2251 179.8205 -59.7749 -120.659 -0.0636 120.3409 0.0508 -179.2955 178.4062 -0.94 -178.5916 3.5903 0.5951 -177.223 -179.7473 -1.9246 -2.4333 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.1729999999998 AuxInfo=1/0/N:24,23,19,18,17,20,21,16,13,12,22,14,15,11,7,10,8,9,5,6,1,3,2,4/E:(6,7)(12,13)(17,18)(19,20)(21,22,23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1,22.1,23.1,24.1/rA:36O1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;s1s3;s2s4;s5s6;s7;s7;;s8s11;s9s11;s13;s12s13;s12;s16s18;s14;s15;s10s20s21;s13;s16;s7;s17;s18;s19;s20;s21;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.036595 0.000000 2.158756 6.337346 0.000000 6.309110 2.165174 5.253127 0.000000 4.749431 6.268591 6.180684 6.840143 0.000000 6.141457 4.904819 7.025186 5.977039 2.166933 0.000000 4.138484 4.037742 2.598638 3.061700 6.284589 6.292968 0.000000 1.215084 6.072183 1.231344 5.250288 4.989374 5.986316 2.929239 0.000000 6.076414 1.217053 5.274946 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5.448407 5.690446 4.115591 9.945425 9.478303 3.727084 6.482479 4.791909 9.062579 4.921991 2.433148 2.452050 6.179560 5.368732 1.416905 2.806729 1.408206 0.000000 2.714913 5.038411 3.629995 4.963030 2.770393 3.637806 3.742678 2.434508 4.277800 2.485401 2.509483 4.996861 6.787780 1.405060 2.815904 7.703355 5.388747 6.168248 7.411884 0.000000 5.000011 2.798381 5.093620 3.494374 3.646283 2.765642 3.763171 4.288489 2.430697 2.490967 2.500919 4.491881 5.688943 2.822785 1.395569 6.736224 4.466616 5.752438 6.738524 2.448868 0.000000 4.115639 4.204418 4.812421 4.659357 2.370566 2.367849 4.235871 3.733705 3.732886 1.473936 2.876287 5.256798 6.703144 2.424978 2.421547 7.742744 5.382581 6.518400 7.637425 1.401807 1.411471 0.000000 8.681990 4.418794 7.351791 4.912766 9.398778 8.419935 5.020682 7.573403 4.650798 8.366746 5.527139 3.846144 1.516263 6.777428 5.285317 2.562041 2.535134 4.365415 3.849934 7.531919 6.197368 7.253665 0.000000 9.817395 6.182202 7.945990 5.621505 11.462427 10.652201 5.785576 8.596727 6.038562 10.462402 6.776937 4.358259 2.562897 8.110209 6.870260 1.515763 3.849513 3.850815 2.544996 9.183715 8.091015 9.157362 2.981610 0.000000 3.698842 5.179858 1.732830 3.825960 6.700444 7.021747 1.041838 2.448620 4.018455 6.172986 2.007957 2.124977 4.503252 2.537056 3.361659 4.811223 3.308994 2.701445 4.058214 3.937815 4.508638 4.723912 5.805887 6.299295 0.000000 6.058895 3.112817 4.987756 3.415772 6.863391 6.218776 2.731951 4.978378 2.833130 5.917755 2.920973 2.184423 2.165428 4.081835 2.841537 3.443122 1.096194 3.444661 3.902244 4.824484 3.806900 4.684258 2.721443 4.725512 3.610298 0.000000 6.184155 5.642306 4.012226 3.756849 8.954648 8.863799 2.659262 4.958128 4.581432 8.236375 3.923084 2.180062 3.944184 4.925479 4.759643 3.459507 3.444886 1.095074 2.181170 6.264883 6.131580 6.767452 5.460348 4.725419 2.578223 4.351716 0.000000 8.467296 6.392034 6.319119 4.896044 10.907528 10.476615 4.601586 7.232993 5.718594 10.044355 5.841815 3.423679 3.443691 7.050670 6.338192 2.171938 3.902416 2.164807 1.095688 8.325784 7.721587 8.606179 4.730456 2.738349 4.784950 4.997866 2.501212 0.000000 2.342997 6.109980 3.922943 6.018460 2.451565 3.989606 4.617436 2.615031 5.367085 2.708264 3.494070 5.931133 7.770317 2.167375 3.908944 8.670133 6.367274 7.052308 8.331084 1.093331 3.440718 2.173241 8.508230 10.157943 4.629213 5.795383 7.067252 9.216642 0.000000 6.062302 2.497752 6.169058 3.764969 3.989752 2.442363 4.653299 5.380731 2.615810 2.709159 3.487078 5.175748 6.023468 3.915744 2.164612 7.114340 4.959159 6.406524 7.256614 3.436995 1.093678 2.179339 6.338563 8.364766 5.480208 4.264672 6.860603 8.239766 4.340887 0.000000 8.318262 4.037216 7.252532 4.954706 8.634190 7.612442 4.988354 7.289528 4.409195 7.608900 5.245930 4.049265 2.177776 6.391882 4.875096 3.481839 2.633123 4.871775 4.629574 6.980274 5.595671 6.602946 1.102497 4.073657 5.825895 2.351525 5.945487 5.600988 7.931561 5.684255 0.000000 9.232014 5.509832 7.861508 5.927507 10.194437 9.320882 5.710199 8.162212 5.700991 9.221737 6.324914 4.514914 2.182031 7.499786 6.230299 2.875893 3.286119 4.886430 4.209104 8.297861 7.143244 8.112342 1.106470 2.925474 6.379466 3.502921 5.964644 4.969317 9.222388 7.333439 1.787123 0.000000 9.506437 4.406835 8.157682 5.016720 9.936107 8.745065 5.698705 8.365012 4.830689 8.826076 6.148935 4.485845 2.175013 7.474345 5.716990 2.890961 3.261969 4.878462 4.219988 8.176595 6.585214 7.764621 1.106715 2.961742 6.544508 3.489388 5.950869 4.988644 9.196938 6.571905 1.782400 1.776386 0.000000 10.128074 6.777612 8.323466 6.432476 11.816532 11.055980 6.280927 8.960533 6.697440 10.852949 7.263284 4.885861 2.886685 8.525207 7.404166 2.181566 4.216255 4.513192 3.287258 9.577970 8.573219 9.577731 2.940294 1.107011 6.754157 4.966757 5.417995 3.515931 10.514693 8.862512 3.999654 2.474186 3.079850 0.000000 10.270326 6.966111 8.263373 6.111360 12.202677 11.465655 6.255270 9.039327 6.707835 11.226565 7.351752 4.860325 3.480300 8.666550 7.549786 2.174432 4.628287 4.047191 2.640160 9.818408 8.832205 9.876169 4.073258 1.102606 6.650467 5.596234 4.727461 2.367928 10.774755 9.149977 5.157448 3.988427 4.026532 1.786198 0.000000 10.404165 5.942383 8.621549 5.620750 11.630601 10.611772 6.288181 9.169034 5.998120 10.554557 7.134854 4.871029 2.887216 8.529379 7.005317 2.179053 4.214016 4.503149 3.283232 9.503849 8.145876 9.318107 2.950600 1.106953 6.925457 4.981320 5.400014 3.512198 10.523786 8.276228 4.018265 3.047918 2.520127 1.774682 1.785656 0.000000 0.3988952 0.1447890 0.1167571 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= 253 253 253 253 253 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 14196 NPrTT= 74460 LenC2= 11919 LenP2D= 37816. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 2.47D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 252 252 252 253 253 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1208.55227029401 -1208.71256149345 -0.160291199444 -1198.41751758810 10.295043905352 -1208.74450689666 -10.326989308564 -1208.88220691961 -0.137700022947 -1209.21463701806 -0.332430098449 -1209.25679045313 -0.042153435066 -1209.26659000952 -0.009799556398 -1209.28381211850 -0.017222108979 -1209.28622232022 -0.002410201718 -1209.28661102229 -0.000388702071 -1209.28685151907 -0.000240496781 -1209.28692164999 -0.000070130914 -1209.28693550151 -0.000013851521 -1209.28684788635 0.000087615156 -1209.28684415315 0.000003733199 -1209.28684853407 -0.000004380918 -1209.28684890653 -0.000000372458 -1209.28684904357 -0.000000137042 -1209.28684906768 -0.000000024108 -1209.28684907692 -0.000000009246 -1209.28684907750 -0.000000000580 -1209.28684907751 -0.000000000010 -1209.28684907755 -0.000000000039 -1209.28684907756 -0.000000000010 -1209.28684908 25 1.205811352330e+03 -6.936775572788e+03 2.466653148936e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353248. IVT= 230878 IEndB= 230878 NGot= 939524096 MDV= 327475529 LenX= 327475529 LenY= 327405392 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.60095923e+00 -1.84723317e-01 -3.75206831e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.083902090 -0.046887532 0.024065271 -0.001792742 0.057917202 -0.082222150 -0.088091118 -0.031407184 0.027419423 -0.055558275 0.010669668 0.083995485 0.073452955 -0.065674978 0.016559316 0.008112192 0.086446220 -0.050399034 -0.028504899 -0.003699939 0.008207069 0.003009749 0.059365469 -0.041419975 0.048117264 -0.057397232 -0.004066628 -0.065806404 -0.017145088 0.028031705 0.003438983 -0.008516373 0.003307842 0.015690004 -0.006922703 0.004076783 0.000351359 0.000567234 -0.001422700 0.003628431 0.019546021 -0.012249903 0.007420220 -0.014386518 0.001745794 -0.001898710 0.000499963 -0.000112001 0.003294221 -0.000149632 0.002681823 -0.001206982 -0.002971734 0.005519311 -0.002459792 -0.000517056 0.007221222 0.014553128 -0.008183950 0.003763295 0.007990306 0.011107750 -0.007058535 -0.016728670 -0.002395041 0.005293983 -0.001472549 0.002642312 -0.011463143 -0.009979520 0.004983439 -0.003537282 0.013287677 0.013556453 -0.005537808 0.002523222 -0.001716346 -0.002159853 0.002462109 -0.000631636 0.002597715 -0.002554326 0.000885026 0.000947601 -0.007687535 0.005120795 -0.001616489 -0.002028497 -0.006080137 0.004270999 0.003336961 -0.001471391 0.000404952 -0.004278153 -0.000862307 -0.001875704 -0.002119647 0.003091751 -0.001142415 -0.002007936 -0.001644167 -0.004203625 -0.000135912 -0.000519839 0.003731279 -0.000259206 0.002781479 -0.003353625 0.088091118 0.027229077 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1209.33285187909 -1209.33290986723 -0.000057988140 -1209.33290501847 0.000004848760 -1209.33291016041 -0.000005141942 -1209.33291060322 -0.000000442807 -1209.33291071249 -0.000000109279 -1209.33291073316 -0.000000020661 -1209.33291073931 -0.000000006151 -1209.33291073941 -0.000000000107 -1209.33291073950 -0.000000000082 -1209.33291073953 -0.000000000038 -1209.33291074 11 1.204085788614e+03 -6.871938914586e+03 2.435405229563e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353248. IVT= 230878 IEndB= 230878 NGot= 939524096 MDV= 327475529 LenX= 327475529 LenY= 327405392 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.830444 -18.829127 -18.826474 -18.824402 -18.816190 -18.816167 -14.241629 -14.236070 -14.228807 -14.087299 -10.041783 -10.019650 -10.016374 -10.006505 -9.983912 -9.982722 -9.982599 -9.942332 -9.940103 -9.934563 -9.934295 -9.929857 -9.911700 -9.911117 -1.137323 -1.135037 -1.126041 -0.982914 -0.980002 -0.971145 -0.935781 -0.864500 -0.811852 -0.803632 -0.787406 -0.737563 -0.719765 -0.699733 -0.684218 -0.681622 -0.656994 -0.632865 -0.592238 -0.580002 -0.563654 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6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13277 0.85879 0.99370 0.93355 1.03998 1.09453 1.14950 0.26941 0.31854 0.38497 1.13278 0.85879 0.99238 0.93685 1.19142 1.11985 0.96918 0.39930 0.33772 0.25033 1.13273 0.85889 0.98348 0.94399 0.93440 1.28142 1.08106 0.21262 0.44196 0.37791 1.13279 0.85876 0.99474 0.93626 1.03364 1.24759 0.99628 0.30217 0.40791 0.25939 1.13277 0.85880 0.99292 0.92928 1.10412 1.05643 1.12249 0.31079 0.30587 0.38181 1.13277 0.85881 0.99275 0.92909 1.34803 0.93887 0.99606 0.44158 0.24334 0.31570 1.15912 0.83104 0.82241 0.77117 0.95610 1.07747 1.08458 0.07991 0.31502 0.33961 1.15964 0.83050 0.89027 0.65253 0.94326 0.98966 0.97934 0.07319 0.19359 0.26445 1.15965 0.83051 0.89076 0.65306 0.98048 0.98462 0.94750 0.23801 0.21786 0.09111 1.15964 0.83048 0.89318 0.64196 0.99162 0.95322 0.96970 0.17131 0.12600 0.24852 1.17435 0.81395 0.76416 0.33193 0.86526 0.89278 0.81773 -0.04818 0.04646 0.15442 1.17436 0.81406 0.76271 0.32637 0.82138 0.83266 0.92661 -0.06067 0.17483 -0.22329 1.17442 0.81389 0.75722 0.41604 0.90680 0.76516 0.90028 -0.16741 0.18075 -0.12252 1.17427 0.81390 0.75204 0.41606 0.93645 0.79984 0.86240 -0.18266 0.00532 0.14558 1.17429 0.81392 0.75928 0.35077 0.87581 0.82015 0.89958 -0.05596 -0.12529 0.11826 1.17442 0.81392 0.75705 0.42390 0.89642 0.76521 0.90845 -0.12573 0.17767 -0.11975 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H H H H H H H H H H H H -0.175744 -0.188599 -0.248461 -0.169547 -0.195283 -0.197003 -0.436429 0.023557 0.006445 0.014365 0.187144 0.450990 0.375379 0.276798 0.369196 0.328455 -0.546935 -0.441343 -0.392032 -0.561936 -0.551047 0.491439 -0.809597 -0.804426 0.357806 0.263600 0.253716 0.240500 0.343148 0.332734 0.236395 0.228294 0.238893 0.230474 0.233704 0.235351 0.00000 -2.75358554e+00 -1.10868163e-01 -3.27685179e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.9989 -0.2818 -0.8329 7.0539 -144.4135 -158.9813 -137.3656 2.4384 9.0292 7.9063 2.5066 -12.0612 9.5546 2.4384 9.0292 7.9063 -275.2338 66.1693 -6.1641 -3.2476 30.3308 28.3079 -29.3371 22.6546 -26.5083 30.6170 -8695.1076 -2096.7792 -1473.1781 263.7993 45.5787 464.6483 636.8157 -234.9128 540.0393 -1780.6579 -1561.5637 -658.3087 199.7491 -105.0608 131.0689 0 -1209.3329107 9.931E-9 4.728E-5 1.8636141,-8.9671926,7.1035785,1.8129117,6.7129968,5.8781529 C01 [X(C14H12N4O6)] -2.7535855 -0.1108682 -0.3276852 @ 0.000011840 -0.000032649 -0.000003838 0.000004000 0.000060608 -0.000051907 0.000206743 -0.000019983 -0.000055617 0.000064469 -0.000024905 -0.000053342 0.000002830 0.000009324 -0.000036907 0.000012110 -0.000048971 -0.000007048 0.000036999 0.000049315 0.000072126 -0.000231669 -0.000001119 0.000176343 -0.000059650 -0.000059525 0.000116059 -0.000011191 0.000043328 0.000047263 -0.000027404 -0.000032983 -0.000084178 0.000050176 0.000038944 -0.000013952 -0.000000875 0.000004253 0.000013516 -0.000023098 0.000083579 -0.000074328 -0.000026394 -0.000046672 0.000038860 0.000020197 0.000023424 0.000003970 -0.000065801 -0.000030657 -0.000031301 -0.000028011 0.000001236 -0.000012394 -0.000014859 -0.000005887 0.000001587 0.000037507 -0.000042207 -0.000007752 0.000035395 0.000028427 -0.000017454 -0.000003354 -0.000001091 0.000001077 0.000006382 0.000013071 -0.000001898 -0.000011671 -0.000000136 0.000006606 0.000063422 0.000035171 -0.000057232 -0.000021895 -0.000013962 0.000002058 0.000002131 0.000000571 0.000003260 0.000001586 0.000006167 -0.000000707 -0.000009410 0.000010808 0.000000455 -0.000010898 -0.000014560 0.000002844 -0.000012951 0.000015566 0.000008459 0.000012070 -0.000024120 0.000000898 -0.000014253 -0.000024036 0.000005683 0.000001244 -0.000000056 0.000011376 0.000005513 0.000002619 -0.000009448 -0.000001233 -0.000002894 0.000006864 320.1729999999998 AuxInfo=1/0/N:24,23,19,18,17,20,21,16,13,12,22,14,15,11,7,10,8,9,5,6,1,3,2,4/E:(6,7)(12,13)(17,18)(19,20)(21,22,23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1,22.1,23.1,24.1/rA:36O1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;s1s3;s2s4;s5s6;s7;s7;;s8s11;s9s11;s13;s12s13;s12;s16s18;s14;s15;s10s20s21;s13;s16;s7;s17;s18;s19;s20;s21;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000291917 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H12N4O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 320.1729999999998 0 1 AuxInfo=1/0/N:24,23,19,18,17,20,21,16,13,12,22,14,15,11,7,10,8,9,5,6,1,3,2,4/E:(6,7)(12,13)(17,18)(19,20)(21,22,23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1,22.1,23.1,24.1/rA:36O1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;s1s3;s2s4;s5s6;s7;s7;;s8s11;s9s11;s13;s12s13;s12;s16s18;s14;s15;s10s20s21;s13;s16;s7;s17;s18;s19;s20;s21;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29908.inp" -scrdir="/scratch/" chk=000291917-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 000291917 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 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000227 0.000059 0.041671 0.008030 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.884216e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2023.1149298470 264 624 264 86 86 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.1729999999998 AuxInfo=1/0/N:24,23,19,18,17,20,21,16,13,12,22,14,15,11,7,10,8,9,5,6,1,3,2,4/E:(6,7)(12,13)(17,18)(19,20)(21,22,23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1,22.1,23.1,24.1/rA:36O1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;s1s3;s2s4;s5s6;s7;s7;;s8s11;s9s11;s13;s12s13;s12;s16s18;s14;s15;s10s20s21;s13;s16;s7;s17;s18;s19;s20;s21;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.187190 0.000000 2.276020 6.472936 0.000000 6.482082 2.286412 5.249985 0.000000 4.762339 6.368484 6.297034 6.976945 0.000000 6.251917 4.907430 7.176744 6.088436 2.288076 0.000000 4.209051 4.155624 2.606556 2.949087 6.408728 6.412031 0.000000 1.285642 6.157756 1.314491 5.293988 5.013205 6.058878 2.935194 0.000000 6.182610 1.291214 5.310505 1.289279 6.053327 5.002048 3.029202 5.084418 0.000000 5.001955 5.126008 6.104429 5.910549 1.291577 1.292782 5.707438 4.917457 4.912253 0.000000 3.711832 3.644375 2.871148 2.920130 5.086531 5.075310 1.366448 2.558777 2.556516 4.349830 0.000000 5.575420 3.960379 3.835884 2.788033 7.532031 7.218770 1.429505 4.316583 3.047080 6.697323 2.529985 0.000000 7.696918 4.131221 6.133842 3.930089 8.963775 8.202781 3.776307 6.511939 3.945856 7.978244 4.524160 2.461654 0.000000 2.378054 4.812564 2.393311 4.251654 4.174807 4.792488 2.455942 1.468192 3.818983 3.772753 1.459626 3.807210 5.837285 0.000000 4.822335 2.375531 4.301323 2.371129 4.791427 4.160659 2.497742 3.821927 1.481968 3.767025 1.449958 3.133006 4.539934 2.445408 0.000000 8.326097 5.105797 6.479586 4.365487 10.051729 9.367755 4.270137 7.095770 4.766180 9.089538 5.278380 2.842652 1.431431 6.603615 5.466194 0.000000 6.339068 3.468505 4.896626 3.143906 7.646351 7.054531 2.486204 5.156707 2.995692 6.710481 3.132581 1.417685 1.411339 4.428155 3.272024 2.454006 0.000000 6.396931 4.970406 4.349844 3.382822 8.784281 8.509235 2.439528 5.137182 4.054634 7.976351 3.701614 1.413816 2.849232 4.886100 4.361189 2.468178 2.451230 0.000000 7.731619 5.448408 5.690446 4.115591 9.945425 9.478303 3.727083 6.482479 4.791909 9.062579 4.921992 2.433148 2.452050 6.179560 5.368732 1.416905 2.806729 1.408206 0.000000 2.714913 5.038412 3.629995 4.963030 2.770393 3.637806 3.742678 2.434508 4.277799 2.485401 2.509482 4.996861 6.787780 1.405060 2.815904 7.703355 5.388747 6.168249 7.411884 0.000000 5.000011 2.798382 5.093621 3.494374 3.646283 2.765641 3.763172 4.288489 2.430697 2.490966 2.500919 4.491881 5.688943 2.822786 1.395570 6.736224 4.466616 5.752439 6.738524 2.448868 0.000000 4.115639 4.204418 4.812421 4.659357 2.370566 2.367849 4.235872 3.733705 3.732886 1.473936 2.876287 5.256799 6.703144 2.424978 2.421547 7.742744 5.382581 6.518400 7.637425 1.401806 1.411471 0.000000 8.681990 4.418794 7.351792 4.912767 9.398778 8.419935 5.020682 7.573404 4.650799 8.366747 5.527140 3.846145 1.516263 6.777429 5.285317 2.562040 2.535135 4.365415 3.849934 7.531920 6.197369 7.253666 0.000000 9.817394 6.182202 7.945990 5.621505 11.462427 10.652200 5.785576 8.596727 6.038562 10.462402 6.776937 4.358259 2.562897 8.110209 6.870260 1.515763 3.849513 3.850815 2.544996 9.183715 8.091015 9.157362 2.981609 0.000000 3.698841 5.179858 1.732830 3.825960 6.700444 7.021746 1.041839 2.448620 4.018454 6.172986 2.007957 2.124978 4.503252 2.537056 3.361658 4.811223 3.308994 2.701446 4.058214 3.937814 4.508638 4.723911 5.805887 6.299295 0.000000 6.058895 3.112817 4.987756 3.415772 6.863391 6.218775 2.731951 4.978378 2.833130 5.917755 2.920973 2.184423 2.165428 4.081835 2.841536 3.443121 1.096194 3.444661 3.902245 4.824484 3.806900 4.684257 2.721443 4.725512 3.610298 0.000000 6.184154 5.642306 4.012226 3.756849 8.954648 8.863799 2.659261 4.958128 4.581431 8.236374 3.923084 2.180061 3.944184 4.925479 4.759643 3.459507 3.444885 1.095074 2.181170 6.264883 6.131581 6.767452 5.460348 4.725419 2.578223 4.351716 0.000000 8.467296 6.392034 6.319119 4.896044 10.907528 10.476615 4.601585 7.232993 5.718594 10.044354 5.841815 3.423679 3.443691 7.050670 6.338192 2.171939 3.902416 2.164807 1.095688 8.325783 7.721587 8.606179 4.730456 2.738350 4.784950 4.997866 2.501212 0.000000 2.342997 6.109980 3.922943 6.018459 2.451565 3.989606 4.617436 2.615030 5.367084 2.708264 3.494069 5.931133 7.770316 2.167375 3.908944 8.670132 6.367273 7.052308 8.331084 1.093331 3.440718 2.173241 8.508230 10.157942 4.629212 5.795382 7.067251 9.216641 0.000000 6.062302 2.497752 6.169059 3.764969 3.989753 2.442363 4.653299 5.380731 2.615811 2.709159 3.487079 5.175748 6.023468 3.915744 2.164613 7.114340 4.959159 6.406525 7.256614 3.436996 1.093678 2.179340 6.338563 8.364766 5.480208 4.264672 6.860603 8.239767 4.340887 0.000000 8.318263 4.037216 7.252533 4.954707 8.634191 7.612442 4.988354 7.289528 4.409196 7.608900 5.245931 4.049265 2.177776 6.391883 4.875096 3.481838 2.633123 4.871775 4.629574 6.980274 5.595671 6.602946 1.102497 4.073657 5.825895 2.351525 5.945487 5.600988 7.931561 5.684255 0.000000 9.232014 5.509831 7.861509 5.927507 10.194437 9.320881 5.710198 8.162212 5.700991 9.221736 6.324914 4.514914 2.182031 7.499786 6.230298 2.875892 3.286119 4.886431 4.209104 8.297861 7.143244 8.112342 1.106469 2.925474 6.379466 3.502921 5.964644 4.969318 9.222387 7.333439 1.787122 0.000000 9.506436 4.406835 8.157682 5.016720 9.936107 8.745064 5.698704 8.365011 4.830689 8.826075 6.148935 4.485844 2.175013 7.474345 5.716989 2.890961 3.261969 4.878462 4.219989 8.176594 6.585213 7.764621 1.106714 2.961742 6.544508 3.489388 5.950869 4.988644 9.196937 6.571905 1.782399 1.776386 0.000000 10.128074 6.777613 8.323466 6.432476 11.816532 11.055980 6.280926 8.960532 6.697440 10.852949 7.263284 4.885861 2.886686 8.525207 7.404166 2.181566 4.216255 4.513192 3.287258 9.577970 8.573220 9.577731 2.940294 1.107011 6.754157 4.966757 5.417994 3.515931 10.514692 8.862512 3.999654 2.474187 3.079850 0.000000 10.270326 6.966111 8.263374 6.111361 12.202677 11.465655 6.255269 9.039327 6.707835 11.226564 7.351752 4.860324 3.480300 8.666550 7.549786 2.174433 4.628287 4.047190 2.640160 9.818408 8.832205 9.876168 4.073258 1.102606 6.650467 5.596234 4.727461 2.367929 10.774754 9.149977 5.157447 3.988427 4.026532 1.786198 0.000000 10.404165 5.942382 8.621549 5.620750 11.630600 10.611771 6.288180 9.169034 5.998120 10.554557 7.134854 4.871029 2.887216 8.529379 7.005316 2.179053 4.214016 4.503148 3.283232 9.503848 8.145876 9.318107 2.950600 1.106953 6.925457 4.981320 5.400013 3.512199 10.523785 8.276227 4.018265 3.047918 2.520126 1.774683 1.785657 0.000000 C14H12N4O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.1729999999998 AuxInfo=1/0/N:24,23,19,18,17,20,21,16,13,12,22,14,15,11,7,10,8,9,5,6,1,3,2,4/E:(6,7)(12,13)(17,18)(19,20)(21,22,23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1,22.1,23.1,24.1/rA:36O1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;s1s3;s2s4;s5s6;s7;s7;;s8s11;s9s11;s13;s12s13;s12;s16s18;s14;s15;s10s20s21;s13;s16;s7;s17;s18;s19;s20;s21;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3988952 0.1447890 0.1167571 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= 14196 NPrTT= 74460 LenC2= 11919 LenP2D= 37816. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 2.47D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 253 253 253 253 253 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1208.52398862579 -1208.65184593019 -0.127857304400 -1199.61972516858 9.032120761607 -1208.52575444772 -8.906029279144 -1208.50831929300 0.017435154725 -1209.28388522044 -0.775565927446 -1209.29905591495 -0.015170694508 -1209.30666990236 -0.007613987407 -1209.32971243584 -0.023042533483 -1209.33170816601 -0.001995730164 -1209.33237253186 -0.000664365854 -1209.33286235129 -0.000489819427 -1209.33296086489 -0.000098513606 -1209.33296892630 -0.000008061404 -1209.33298991554 -0.000020989240 -1209.33293811320 0.000051802338 -1209.33293512740 0.000002985795 -1209.33293838354 -0.000003256134 -1209.33293871192 -0.000000328385 -1209.33293882804 -0.000000116114 -1209.33293884525 -0.000000017217 -1209.33293886415 -0.000000018900 -1209.33293886466 -0.000000000501 -1209.33293886471 -0.000000000051 -1209.33293886476 -0.000000000056 -1209.33293886471 0.000000000049 -1209.33293886 26 1.204085546768e+03 -6.871938261944e+03 2.435404846465e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621353680. IVT= 231310 IEndB= 231310 NGot= 939524096 MDV= 327475097 LenX= 327475097 LenY= 327404960 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= 34980 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621133271. 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.53D-14 1.00D-09 XBig12= 2.22D+03 3.17D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.53D-14 1.00D-09 XBig12= 1.35D+03 9.70D+00. 108 vectors produced by pass 2 Test12= 1.53D-14 1.00D-09 XBig12= 3.50D+00 1.44D-01. 108 vectors produced by pass 3 Test12= 1.53D-14 1.00D-09 XBig12= 4.69D-03 5.50D-03. 92 vectors produced by pass 4 Test12= 1.53D-14 1.00D-09 XBig12= 1.33D-06 7.58D-05. 30 vectors produced by pass 5 Test12= 1.53D-14 1.00D-09 XBig12= 1.43D-10 1.13D-06. 3 vectors produced by pass 6 Test12= 1.53D-14 1.00D-09 XBig12= 3.85D-14 2.68D-08. InvSVY: IOpt=1 It= 1 EMax= 7.82D-14 Solved reduced A of dimension 557 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 260.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 414.230 1.331 246.330 20.349 10.879 121.546 941.361 5.190 684.166 116.496 44.858 250.038 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3749.700S 2018-04-10T16:25:14.000+02:00 -18.83044 -18.82914 -18.82647 -18.82439 -18.81619 -18.81617 -14.24164 -14.23607 -14.22881 -14.08730 -10.04178 -10.01966 -10.01638 -10.00651 -9.98392 -9.98273 -9.98261 -9.94235 -9.94011 -9.93457 -9.93431 -9.92986 -9.91170 -9.91112 -1.13733 -1.13503 -1.12604 -0.98292 -0.98000 -0.97115 -0.93578 -0.86450 -0.81185 -0.80364 -0.78741 -0.73757 -0.71977 -0.69973 -0.68422 -0.68162 -0.65700 -0.63287 -0.59224 -0.58000 -0.56366 -0.55239 -0.53406 -0.52215 -0.51859 -0.50316 -0.49981 -0.49784 -0.48749 -0.48665 -0.48355 -0.46830 -0.46012 -0.45426 -0.44809 -0.43544 -0.43118 -0.41593 -0.40740 -0.40460 -0.39778 -0.39151 -0.37314 -0.36965 -0.36236 -0.35552 -0.33312 -0.33040 -0.32315 -0.30906 -0.29674 -0.29308 -0.29099 -0.28293 -0.27951 -0.27410 -0.27159 -0.26728 -0.26016 -0.25494 -0.24717 -0.22422 -0.17079 -0.15685 -0.15502 -0.08619 -0.07673 -0.06176 -0.04903 0.00291 0.03698 0.04359 0.05198 0.06338 0.06650 0.07226 0.07476 0.09974 0.10368 0.11146 0.11687 0.12016 0.12196 0.12472 0.12650 0.12924 0.13091 0.14002 0.14320 0.15451 0.15718 0.16682 0.17340 0.18182 0.18443 0.19831 0.20628 0.21110 0.22116 0.22301 0.22921 0.23453 0.23899 0.24726 0.25996 0.26588 0.26655 0.27301 0.27908 0.28366 0.29083 0.29189 0.30309 0.31022 0.31799 0.32668 0.32945 0.33412 0.34071 0.34960 0.35150 0.35471 0.35786 0.36170 0.36507 0.36925 0.37384 0.38619 0.39083 0.40346 0.41343 0.41813 0.42066 0.43767 0.44820 0.46519 0.47060 0.47471 0.48643 0.49725 0.50651 0.51082 0.51483 0.51764 0.52936 0.53591 0.53974 0.54592 0.54964 0.56524 0.57115 0.58428 0.59965 0.60101 0.60941 0.62313 0.63481 0.63824 0.65005 0.65299 0.66064 0.67684 0.68758 0.69851 0.70037 0.71167 0.72038 0.73205 0.76945 0.78069 0.79141 0.80097 0.80448 0.81555 0.83906 0.84882 0.85575 0.87907 0.90455 0.91628 0.92844 0.94874 0.95173 0.96047 0.96565 0.98180 0.99387 1.00293 1.02762 1.03417 1.04749 1.06755 1.06896 1.08328 1.11480 1.12551 1.13806 1.17573 1.18465 1.19204 1.20007 1.24994 1.28502 1.34105 1.34451 1.35621 1.37820 1.39134 1.43872 1.50558 1.54551 1.56031 1.60722 1.70336 1.72026 1.76712 22.20301 22.29938 22.51202 22.52472 22.53859 22.56209 22.60190 22.61095 22.62478 22.63911 22.65826 22.68946 22.71250 22.77380 31.29110 31.32900 31.33736 31.50421 41.42538 41.43387 41.45122 41.51568 41.52440 41.55518 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.175719 -0.188599 -0.248444 -0.169536 -0.195288 -0.196998 -0.436469 0.023578 0.006456 0.014399 0.187332 0.450895 0.375234 0.276682 0.369224 0.328446 -0.546881 -0.441356 -0.391926 -0.561923 -0.551160 0.491332 -0.809621 -0.804356 0.357794 0.263636 0.253723 0.240475 0.343178 0.332755 0.236409 0.228300 0.238928 0.230466 0.233689 0.235344 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O O O N N N N C C C C C C C C C C C C C C -0.175719 -0.188599 -0.248444 -0.169536 -0.195288 -0.196998 -0.078676 0.023578 0.006456 0.014399 0.187332 0.450895 0.375234 0.276682 0.369224 0.328446 -0.283245 -0.187633 -0.151451 -0.218745 -0.218405 0.491332 -0.105983 -0.104858 0.00000 2.73210242e+00 3.14004654e-01 -3.73190151e-01 4.14229973e+02 1.33116310e+00 2.46329570e+02 2.03493494e+01 1.08786005e+01 1.21546207e+02 -4.6863 0.0006 0.0008 0.0012 2.8579 4.9064 28.1445 30.4578 39.3702 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.1352 30.3979 39.3681 58.6091 61.2869 77.6565 96.9159 104.1456 121.7044 138.9229 147.1734 161.8512 176.6649 196.0150 204.7868 226.7821 256.8454 296.4511 301.5748 319.6932 331.6639 356.7455 370.7196 377.9169 432.9342 443.0928 456.3116 490.3513 503.6629 522.8399 535.4469 561.2468 579.2100 636.0075 640.6750 672.6037 676.6527 696.8236 699.9700 713.1497 731.4188 737.3447 740.3392 764.3296 812.4275 825.8630 843.6854 873.2625 890.2976 903.9861 953.0558 956.9162 964.6044 977.0564 995.1757 1012.4436 1031.5683 1053.9247 1071.0527 1128.7465 1131.5228 1160.4139 1161.5257 1177.3030 1194.9208 1216.5665 1223.8789 1258.5844 1285.9914 1303.5579 1342.7988 1352.0262 1371.0666 1377.0874 1381.3119 1397.0350 1408.1618 1420.3309 1443.2007 1460.6245 1469.2668 1474.7820 1477.6296 1487.2636 1497.9665 1529.7244 1576.2284 1589.1986 1610.7406 1624.6606 2973.5874 2977.6807 3045.2690 3052.2019 3090.0303 3092.4681 3129.9899 3134.2864 3157.9904 3182.2893 3185.4778 3193.5944 8.4336 4.2740 6.1720 9.4257 11.3368 9.5244 10.4915 1.1077 6.2301 3.2128 11.3509 1.1665 9.6331 5.3742 5.9506 4.0069 4.6301 2.6405 6.6608 12.7764 8.3408 4.7181 7.6588 8.6223 4.7967 2.9372 4.2249 5.6230 5.6341 7.1260 5.1945 3.8206 4.5786 7.0573 9.8383 10.5216 9.1216 7.9009 6.4157 3.1993 5.3587 11.5108 5.9861 4.0515 2.3091 1.9793 1.4758 2.6677 2.1691 6.0854 1.9214 1.6215 1.4800 1.3938 1.6159 1.6128 1.4581 1.6566 1.7185 1.9401 7.5254 5.7443 1.8574 1.8214 9.8825 2.1801 7.6858 3.7989 1.3581 2.4588 5.1878 4.5666 10.4916 7.9844 7.2980 1.2396 1.3315 2.5331 7.3095 1.0469 1.2614 1.0477 1.2632 3.6734 2.3597 3.2948 5.4293 3.4960 7.2804 5.9229 1.0380 1.0382 1.0966 1.0968 1.0987 1.0981 1.0916 1.0883 1.0974 1.0924 1.0920 1.0783 0.0039 0.0023 0.0056 0.0191 0.0251 0.0338 0.0581 0.0071 0.0544 0.0365 0.1449 0.0180 0.1771 0.1217 0.1470 0.1214 0.1800 0.1367 0.3569 0.7693 0.5406 0.3538 0.6202 0.7255 0.5297 0.3398 0.5183 0.7966 0.8421 1.1477 0.8775 0.7091 0.9050 1.6819 2.3793 2.8045 2.4607 2.2603 1.8521 0.9587 1.6890 3.6872 1.9331 1.3945 0.8980 0.7954 0.6189 1.1986 1.0130 2.9300 1.0283 0.8748 0.8114 0.7840 0.9429 0.9740 0.9142 1.0841 1.1615 1.4563 5.6768 4.5574 1.4764 1.4874 8.3137 1.9011 6.7829 3.5454 1.3233 2.4617 5.5113 4.9182 11.6201 8.9211 8.2042 1.4255 1.5556 3.0107 8.9700 1.3159 1.6044 1.3427 1.6250 4.7873 3.1197 4.5426 7.9476 5.2021 11.1291 9.2111 5.4076 5.4235 5.9917 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